Ticket #7452: c3po-opt-freq-casscf-tz.out

File c3po-opt-freq-casscf-tz.out, 2.2 MB (added by matthew.graneri@…, 4 years ago)

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1
2 *****************
3 * O R C A *
4 *****************
5
6 #,
7 ###
8 ####
9 #####
10 ######
11 ########,
12 ,,################,,,,,
13 ,,#################################,,
14 ,,##########################################,,
15 ,#########################################, ''#####,
16 ,#############################################,, '####,
17 ,##################################################,,,,####,
18 ,###########'''' ''''###############################
19 ,#####'' ,,,,##########,,,, '''####''' '####
20 ,##' ,,,,###########################,,, '##
21 ' ,,###'''' '''############,,,
22 ,,##'' '''############,,,, ,,,,,,###''
23 ,#'' '''#######################'''
24 ' ''''####''''
25 ,#######, #######, ,#######, ##
26 ,#' '#, ## ## ,#' '#, #''# ###### ,####,
27 ## ## ## ,#' ## #' '# # #' '#
28 ## ## ####### ## ,######, #####, # #
29 '#, ,#' ## ## '#, ,#' ,# #, ## #, ,#
30 '#######' ## ## '#######' #' '# #####' # '####'
31
32
33
34 #######################################################
35 # -***- #
36 # Department of theory and spectroscopy #
37 # Directorship and core code : Frank Neese #
38 # Max Planck Institute fuer Kohlenforschung #
39 # Kaiser Wilhelm Platz 1 #
40 # D-45470 Muelheim/Ruhr #
41 # Germany #
42 # #
43 # All rights reserved #
44 # -***- #
45 #######################################################
46
47
48 Program Version 5.0.3 - RELEASE -
49
50
51 With contributions from (in alphabetic order):
52 Daniel Aravena : Magnetic Suceptibility
53 Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
54 Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
55 Ute Becker : Parallelization
56 Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
57 Martin Brehm : Molecular dynamics
58 Dmytro Bykov : SCF Hessian
59 Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
60 Dipayan Datta : RHF DLPNO-CCSD density
61 Achintya Kumar Dutta : EOM-CC, STEOM-CC
62 Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
63 Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
64 Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
65 Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
66 Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
67 Lee Huntington : MR-EOM, pCC
68 Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
69 Marcus Kettner : VPT2
70 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
71 Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
72 Martin Krupicka : Initial AUTO-CI
73 Lucas Lang : DCDCAS
74 Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
75 Dagmar Lenk : GEPOL surface, SMD
76 Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
77 Dimitrios Manganas : Further ROCIS development; embedding schemes
78 Dimitrios Pantazis : SARC Basis sets
79 Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
80 Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
81 Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
82 Christoph Reimann : Effective Core Potentials
83 Marius Retegan : Local ZFS, SOC
84 Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
85 Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
86 Michael Roemelt : Original ROCIS implementation
87 Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
88 Barbara Sandhoefer : DKH picture change effects
89 Avijit Sen : IP-ROCIS
90 Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
91 Bernardo de Souza : ESD, SOC TD-DFT
92 Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
93 Willem Van den Heuvel : Paramagnetic NMR
94 Boris Wezisla : Elementary symmetry handling
95 Frank Wennmohs : Technical directorship
96
97
98 We gratefully acknowledge several colleagues who have allowed us to
99 interface, adapt or use parts of their codes:
100 Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization,
101 C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF
102 Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
103 Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
104 Ulf Ekstrom : XCFun DFT Library
105 Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
106 Jiri Pittner, Ondrej Demel : Mk-CCSD
107 Frank Weinhold : gennbo (NPA and NBO analysis)
108 Christopher J. Cramer and Donald G. Truhlar : smd solvation model
109 Lars Goerigk : TD-DFT with DH, B97 family of functionals
110 V. Asgeirsson, H. Jonsson : NEB implementation
111 FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
112 MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
113 LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
114 nearIR, NL-DFT gradient (VV10), updates on ESD,
115 ML-optimized integration grids
116 S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
117 Liviu Ungur et al : ANISO software
118
119
120 Your calculation uses the libint2 library for the computation of 2-el integrals
121 For citations please refer to: http://libint.valeyev.net
122
123 Your ORCA version has been built with support for libXC version: 5.1.0
124 For citations please refer to: https://tddft.org/programs/libxc/
125
126 This ORCA versions uses:
127 CBLAS interface : Fast vector & matrix operations
128 LAPACKE interface : Fast linear algebra routines
129 SCALAPACK package : Parallel linear algebra routines
130 Shared memory : Shared parallel matrices
131 BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED
132 Core in use : Haswell
133 Copyright (c) 2011-2014, The OpenBLAS Project
134
135
136================================================================================
137
138----- Orbital basis set information -----
139Your calculation utilizes the basis: cc-pVT(+d)Z
140
141================================================================================
142 WARNINGS
143 Please study these warnings very carefully!
144================================================================================
145
146
147WARNING: Geometry optimizations can change the point-group symmetry!
148
149
150WARNING: Analytical Frequencies for this method not available!
151 ===> : Switching to Numerical Frequencies!
152
153WARNING: The environment variable RSH_COMMAND is not set!
154 ===> : All Displacements for the Numerical Hessian or Gradient calculation
155 will be started on localhost
156
157WARNING: Symmetry is not implemented for Numerical Hessian or Gradient calculations
158 ===> : Turning off Symmetry
159
160INFO : the flag for use of the SHARK integral package has been found!
161
162================================================================================
163 INPUT FILE
164================================================================================
165NAME = c3po-opt-freq-casscf-tz.inp
166| 1> #C3PO CASSCF Optimisation: MP2 Triple Zeta Orbitals
167| 2> #
168| 3> !cc-pVT(+d)Z verytightopt freq usesym moread
169| 4> %moinp "c3po-opt-casscf-tz3.gbw"
170| 5> %CASSCF
171| 6> nel 7
172| 7> norb 8
173| 8> mult 2
174| 9> end
175| 10> %geom TolE 1e-8
176| 11> EnforceStrictConvergence True
177| 12> MaxIter 200
178| 13> CoordSys Cartesian
179| 14> end
180| 15> %output
181| 16> PrintLevel normal
182| 17> Print[ P_Basis ] 2
183| 18> Print[ P_Internal ] 1
184| 19> Print[ P_Symmetry ] 1
185| 20> Print[ P_ReducedOrbPopMO_L ] 0
186| 21> end
187| 22> %maxcore 4000
188| 23> %pal
189| 24> nproc 4
190| 25> end
191| 26>
192| 27> * xyz 0 2
193| 28> C -1.63040596858164 -0.95089685766501 0.00000015034266
194| 29> C -0.52418062929719 -0.30747643682043 0.00000002670639
195| 30> C 0.56509669863344 0.32872916039246 -0.00000015149922
196| 31> P 1.96949178550133 1.14905173366234 0.00000003769535
197| 32> O -2.61963736040730 -1.52664424530662 -0.00000007458696
198| 33> DA 0.00152991651225 -0.03747371531051 -0.00658757271294
199| 34> *
200| 35>
201| 36> ****END OF INPUT****
202================================================================================
203
204 *****************************
205 * Geometry Optimization Run *
206 *****************************
207
208Geometry optimization settings:
209Update method Update .... BFGS
210Choice of coordinates CoordSys .... Cartesian
211Initial Hessian InHess .... Almoef's Model
212
213Convergence Tolerances:
214Energy Change TolE .... 1.0000e-08 Eh
215Max. Gradient TolMAXG .... 3.0000e-05 Eh/bohr
216RMS Gradient TolRMSG .... 8.0000e-06 Eh/bohr
217Max. Displacement TolMAXD .... 2.0000e-04 bohr
218RMS Displacement TolRMSD .... 1.0000e-04 bohr
219Strict Convergence .... True
220------------------------------------------------------------------------------
221 ORCA OPTIMIZATION COORDINATE SETUP
222------------------------------------------------------------------------------
223
224The optimization will be done in cartesian displacement coordinates
225Initial hessian ....Making redundant internal coordinates ... done
226Evaluating the coordinates ... done
227Calculating the B-matrix .... done
228Evaluating the initial hessian ... done
229done
230Number of atoms .... 6
231Number of degrees of freedom .... 18
232
233 *************************************************************
234 * GEOMETRY OPTIMIZATION CYCLE 1 *
235 *************************************************************
236---------------------------------
237CARTESIAN COORDINATES (ANGSTROEM)
238---------------------------------
239 C -1.630406 -0.950897 0.000000
240 C -0.524181 -0.307476 0.000000
241 C 0.565097 0.328729 -0.000000
242 P 1.969492 1.149052 0.000000
243 O -2.619637 -1.526644 -0.000000
244 - 0.001530 -0.037474 -0.006588
245
246----------------------------
247CARTESIAN COORDINATES (A.U.)
248----------------------------
249 NO LB ZA FRAG MASS X Y Z
250 0 C 6.0000 0 12.011 -3.081021 -1.796935 0.000000
251 1 C 6.0000 0 12.011 -0.990558 -0.581046 0.000000
252 2 C 6.0000 0 12.011 1.067878 0.621208 -0.000000
253 3 P 15.0000 0 30.974 3.721800 2.171393 0.000000
254 4 O 8.0000 0 15.999 -4.950397 -2.884940 -0.000000
255 5 - 0.0000 0 0.000 0.002891 -0.070815 -0.012449
256
257--------------------------------
258INTERNAL COORDINATES (ANGSTROEM)
259--------------------------------
260 C 0 0 0 0.000000000000 0.00000000 0.00000000
261 C 1 0 0 1.279736042797 0.00000000 0.00000000
262 C 2 1 0 1.261460526164 179.89624039 0.00000000
263 P 3 2 1 1.626423894388 179.99791201 0.40641525
264 O 1 2 3 1.144580185461 179.98377967 179.93926137
265 - 2 1 5 0.591029985757 176.93383759 11.96790103
266
267---------------------------
268INTERNAL COORDINATES (A.U.)
269---------------------------
270 C 0 0 0 0.000000000000 0.00000000 0.00000000
271 C 1 0 0 2.418350644595 0.00000000 0.00000000
272 C 2 1 0 2.383814923201 179.89624039 0.00000000
273 P 3 2 1 3.073495738058 179.99791201 0.40641525
274 O 1 2 3 2.162943088834 179.98377967 179.93926137
275 - 2 1 5 1.116884810016 176.93383759 11.96790103
276
277---------------------
278BASIS SET INFORMATION
279---------------------
280There are 4 groups of distinct atoms
281
282 Group 1 Type C : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1}
283 Group 2 Type P : 41s16p3d1f contracted to 5s4p3d1f pattern {13131311/7711/111/1}
284 Group 3 Type O : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1}
285 Group 4 Type - : contracted to pattern {}
286
287Atom 0C basis set group => 1
288Atom 1C basis set group => 1
289Atom 2C basis set group => 1
290Atom 3P basis set group => 2
291Atom 4O basis set group => 3
292Atom 5- basis set group => 4
293
294-------------------------
295BASIS SET IN INPUT FORMAT
296-------------------------
297
298 # Basis set for element : C
299 NewGTO C
300 S 8
301 1 8236.0000000000 0.0005424302
302 2 1235.0000000000 0.0041964279
303 3 280.8000000000 0.0215409141
304 4 79.2700000000 0.0836149496
305 5 25.5900000000 0.2398716189
306 6 8.9970000000 0.4437518201
307 7 3.3190000000 0.3535796965
308 8 0.3643000000 -0.0091763661
309 S 8
310 1 8236.0000000000 -0.0001963922
311 2 1235.0000000000 -0.0015259503
312 3 280.8000000000 -0.0078904490
313 4 79.2700000000 -0.0315148705
314 5 25.5900000000 -0.0969100083
315 6 8.9970000000 -0.2205415263
316 7 3.3190000000 -0.2960691129
317 8 0.3643000000 1.0405034329
318 S 1
319 1 0.9059000000 1.0000000000
320 S 1
321 1 0.1285000000 1.0000000000
322 P 3
323 1 18.7100000000 0.0394263872
324 2 4.1330000000 0.2440889849
325 3 1.2000000000 0.8154920089
326 P 1
327 1 0.3827000000 1.0000000000
328 P 1
329 1 0.1209000000 1.0000000000
330 D 1
331 1 1.0970000000 1.0000000000
332 D 1
333 1 0.3180000000 1.0000000000
334 F 1
335 1 0.7610000000 1.0000000000
336 end;
337
338 # Basis set for element : O
339 NewGTO O
340 S 8
341 1 15330.0000000000 0.0005201983
342 2 2299.0000000000 0.0040233448
343 3 522.4000000000 0.0207290833
344 4 147.3000000000 0.0810823271
345 5 47.5500000000 0.2362263521
346 6 16.7600000000 0.4435182094
347 7 6.2070000000 0.3586705887
348 8 0.6882000000 -0.0083497972
349 S 8
350 1 15330.0000000000 -0.0001972360
351 2 2299.0000000000 -0.0015350107
352 3 522.4000000000 -0.0079511839
353 4 147.3000000000 -0.0321134529
354 5 47.5500000000 -0.1002696430
355 6 16.7600000000 -0.2340471118
356 7 6.2070000000 -0.3014109278
357 8 0.6882000000 1.0349196495
358 S 1
359 1 1.7520000000 1.0000000000
360 S 1
361 1 0.2384000000 1.0000000000
362 P 3
363 1 34.4600000000 0.0411634896
364 2 7.7490000000 0.2577628359
365 3 2.2800000000 0.8024192744
366 P 1
367 1 0.7156000000 1.0000000000
368 P 1
369 1 0.2140000000 1.0000000000
370 D 1
371 1 2.3140000000 1.0000000000
372 D 1
373 1 0.6450000000 1.0000000000
374 F 1
375 1 1.4280000000 1.0000000000
376 end;
377
378 # Basis set for element : P
379 NewGTO P
380 S 13
381 1 312400.0000000000 0.0000576896
382 2 46800.0000000000 0.0004482466
383 3 10650.0000000000 0.0023491311
384 4 3018.0000000000 0.0097815718
385 5 986.8000000000 0.0341429365
386 6 357.4000000000 0.1001929560
387 7 139.6000000000 0.2343461686
388 8 57.6300000000 0.3823918499
389 9 24.6000000000 0.3180529418
390 10 10.1200000000 0.0707709991
391 11 4.2830000000 -0.0018177896
392 12 1.8050000000 0.0021615617
393 13 0.2782000000 0.0004322494
394 S 13
395 1 312400.0000000000 -0.0000163802
396 2 46800.0000000000 -0.0001272335
397 3 10650.0000000000 -0.0006686252
398 4 3018.0000000000 -0.0027953037
399 5 986.8000000000 -0.0099282274
400 6 357.4000000000 -0.0302445665
401 7 139.6000000000 -0.0778847053
402 8 57.6300000000 -0.1567245715
403 9 24.6000000000 -0.1980427537
404 10 10.1200000000 0.0379712515
405 11 4.2830000000 0.5527515441
406 12 1.8050000000 0.5426114525
407 13 0.2782000000 -0.0096759429
408 S 13
409 1 312400.0000000000 0.0000068657
410 2 46800.0000000000 0.0000532820
411 3 10650.0000000000 0.0002804210
412 4 3018.0000000000 0.0011707898
413 5 986.8000000000 0.0041735911
414 6 357.4000000000 0.0127204967
415 7 139.6000000000 0.0331527664
416 8 57.6300000000 0.0676712468
417 9 24.6000000000 0.0898310189
418 10 10.1200000000 -0.0203052324
419 11 4.2830000000 -0.3132804090
420 12 1.8050000000 -0.5636879055
421 13 0.2782000000 1.1174940737
422 S 1
423 1 0.6158000000 1.0000000000
424 S 1
425 1 0.1055000000 1.0000000000
426 P 7
427 1 504.9000000000 0.0024336604
428 2 119.4000000000 0.0193055595
429 3 37.9600000000 0.0884731069
430 4 13.9500000000 0.2547019811
431 5 5.4570000000 0.4401992427
432 6 2.1770000000 0.3836320063
433 7 0.2877000000 -0.0039463371
434 P 7
435 1 504.9000000000 -0.0009542989
436 2 119.4000000000 -0.0076640257
437 3 37.9600000000 -0.0354659253
438 4 13.9500000000 -0.1061647164
439 5 5.4570000000 -0.1872105860
440 6 2.1770000000 -0.1814958198
441 7 0.2877000000 0.9916726446
442 P 1
443 1 0.8010000000 1.0000000000
444 P 1
445 1 0.0971400000 1.0000000000
446 D 1
447 1 3.1200000000 1.0000000000
448 D 1
449 1 0.6480000000 1.0000000000
450 D 1
451 1 0.2180000000 1.0000000000
452 F 1
453 1 0.4520000000 1.0000000000
454 end;
455
456
457
458 ************************************************************
459 * Program running with 4 parallel MPI-processes *
460 * working on a common directory *
461 ************************************************************
462------------------------------------------------------------------------------
463 ORCA GTO INTEGRAL CALCULATION
464------------------------------------------------------------------------------
465------------------------------------------------------------------------------
466 ___
467 / \ - P O W E R E D B Y -
468 / \
469 | | | _ _ __ _____ __ __
470 | | | | | | | / \ | _ \ | | / |
471 \ \/ | | | | / \ | | | | | | / /
472 / \ \ | |__| | / /\ \ | |_| | | |/ /
473 | | | | __ | / /__\ \ | / | \
474 | | | | | | | | __ | | \ | |\ \
475 \ / | | | | | | | | | |\ \ | | \ \
476 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
477
478 - O R C A' S B I G F R I E N D -
479 &
480 - I N T E G R A L F E E D E R -
481
482 v1 FN, 2020, v2 2021
483------------------------------------------------------------------------------
484
485
486Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... SHARK General Contraction Test: (Partially) Generally contracted basis detected
487 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
488 -> Initialize Partial General Contraction ... ok
489 -> Checking for pre-screening matrix
490 -> Pre-screening matrix *NOT* found on disk - recalculating with NShells=92
491 -> Leaving CheckPreScreeningMatrix
492 -> Pre-screening check done
493 -> done initializing partial contraction
494SHARK Warning: The basis set dimension has changed.
495 -> Redoing pre-screening ... ok
496 -> Storing Pre-screening ... ok
497 -> Redoing Shell Pair Data ... ok
498ok
499----------------------
500SHARK INTEGRAL PACKAGE
501----------------------
502
503Number of atoms ... 6
504Number of basis functions ... 208
505Number of shells ... 92
506Maximum angular momentum ... 3
507Integral batch strategy ... SHARK/LIBINT Hybrid
508RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
509Printlevel ... 2
510Contraction scheme used ... PARTIAL GENERAL contraction
511Coulomb Range Separation ... NOT USED
512Exchange Range Separation ... NOT USED
513Finite Nucleus Model ... NOT USED
514Auxiliary Coulomb fitting basis ... NOT available
515Auxiliary J/K fitting basis ... NOT available
516Auxiliary Correlation fitting basis ... NOT available
517Auxiliary 'external' fitting basis ... NOT available
518Integral threshold ... 1.000000e-13
519Primitive cut-off ... 1.000000e-14
520Primitive pair pre-selection threshold ... 1.000000e-14
521
522Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
523Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
524Organizing shell pair data ... done ( 0.0 sec)
525Shell pair information
526Total number of shell pairs ... 4278
527Shell pairs after pre-screening ... 3158
528Total number of primitive shell pairs ... 5062
529Primitive shell pairs kept ... 3651
530 la=0 lb=0: 888 shell pairs
531 la=1 lb=0: 893 shell pairs
532 la=1 lb=1: 207 shell pairs
533 la=2 lb=0: 507 shell pairs
534 la=2 lb=1: 207 shell pairs
535 la=2 lb=2: 62 shell pairs
536 la=3 lb=0: 233 shell pairs
537 la=3 lb=1: 93 shell pairs
538 la=3 lb=2: 53 shell pairs
539 la=3 lb=3: 15 shell pairs
540
541Calculating one electron integrals ... done ( 0.0 sec)
542Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201243400771 Eh
543
544SHARK setup successfully completed in 0.2 seconds
545
546Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
547
548
549 ************************************************************
550 * Program running with 4 parallel MPI-processes *
551 * working on a common directory *
552 ************************************************************
553-------------------------------------------------------------------------------
554 ORCA SCF
555-------------------------------------------------------------------------------
556
557------------
558SCF SETTINGS
559------------
560Hamiltonian:
561 Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
562
563
564General Settings:
565 Integral files IntName .... c3po-opt-freq-casscf-tz
566 Hartree-Fock type HFTyp .... CASSCF
567 Total Charge Charge .... 0
568 Multiplicity Mult .... 2
569 Number of Electrons NEL .... 41
570 Basis Dimension Dim .... 159
571 Nuclear Repulsion ENuc .... 146.2012434008 Eh
572
573
574Diagonalization of the overlap matrix:
575Smallest eigenvalue ... 1.783e-05
576Time for diagonalization ... 0.006 sec
577Threshold for overlap eigenvalues ... 1.000e-08
578Number of eigenvalues below threshold ... 0
579Time for construction of square roots ... 0.004 sec
580Total time needed ... 0.010 sec
581
582SHARK General Contraction Test: (Partially) Generally contracted basis detected
583 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
584 -> Initialize Partial General Contraction ... ok
585 -> Checking for pre-screening matrix
586 -> Pre-screening matrix found on disk - Trying to read with NShells=92
587 -> Passing Pre-screening matrix on to SHARK ...ok
588 -> Leaving CheckPreScreeningMatrix
589 -> Pre-screening check done
590 -> done initializing partial contraction
591SHARK Warning: The basis set dimension has changed.
592 -> Pre-screening successfully read from disk
593 -> Pre-screening set to shark
594 -> Redoing Shell Pair Data ... ok
595----------------------
596SHARK INTEGRAL PACKAGE
597----------------------
598
599Number of atoms ... 6
600Number of basis functions ... 208
601Number of shells ... 92
602Maximum angular momentum ... 3
603Integral batch strategy ... SHARK/LIBINT Hybrid
604RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
605Printlevel ... 2
606Contraction scheme used ... PARTIAL GENERAL contraction
607Coulomb Range Separation ... NOT USED
608Exchange Range Separation ... NOT USED
609Finite Nucleus Model ... NOT USED
610Auxiliary Coulomb fitting basis ... NOT available
611Auxiliary J/K fitting basis ... NOT available
612Auxiliary Correlation fitting basis ... NOT available
613Auxiliary 'external' fitting basis ... NOT available
614Integral threshold ... 1.000000e-13
615Primitive cut-off ... 1.000000e-14
616Primitive pair pre-selection threshold ... 1.000000e-14
617
618---------------------
619INITIAL GUESS: MOREAD
620---------------------
621Guess MOs are being read from file: c3po-opt-casscf-tz3.gbw
622Input Geometry matches current geometry (good)
623Input basis set matches current basis set (good)
624MOs were renormalized
625Gram-Schmidt orthogonalization of all MOs with pivot on actives
626 ------------------
627 INITIAL GUESS DONE ( 0.0 sec)
628 ------------------
629
630
631 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
632
633
634
635 ************************************************************
636 * Program running with 4 parallel MPI-processes *
637 * working on a common directory *
638 ************************************************************
639-------------------------------------------------------------------------------
640 ORCA-CASSCF
641-------------------------------------------------------------------------------
642
643Setting up the integral package ... SHARK General Contraction Test: (Partially) Generally contracted basis detected
644 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
645 -> Initialize Partial General Contraction ... ok
646 -> Checking for pre-screening matrix
647 -> Pre-screening matrix found on disk - Trying to read with NShells=92
648 -> Passing Pre-screening matrix on to SHARK ...ok
649 -> Leaving CheckPreScreeningMatrix
650 -> Pre-screening check done
651 -> done initializing partial contraction
652SHARK Warning: The basis set dimension has changed.
653 -> Pre-screening successfully read from disk
654 -> Pre-screening set to shark
655 -> Redoing Shell Pair Data ... ok
656----------------------
657SHARK INTEGRAL PACKAGE
658----------------------
659
660Number of atoms ... 6
661Number of basis functions ... 208
662Number of shells ... 92
663Maximum angular momentum ... 3
664Integral batch strategy ... SHARK/LIBINT Hybrid
665RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
666Printlevel ... 2
667Contraction scheme used ... PARTIAL GENERAL contraction
668Coulomb Range Separation ... NOT USED
669Exchange Range Separation ... NOT USED
670Finite Nucleus Model ... NOT USED
671Auxiliary Coulomb fitting basis ... NOT available
672Auxiliary J/K fitting basis ... NOT available
673Auxiliary Correlation fitting basis ... NOT available
674Auxiliary 'external' fitting basis ... NOT available
675Integral threshold ... 1.000000e-13
676Primitive cut-off ... 1.000000e-14
677Primitive pair pre-selection threshold ... 1.000000e-14
678
679done
680Building the CAS space ... done (1016 configurations for Mult=2)
681----------------
682GENERAL CI SETUP
683----------------
684
685Checking configurations ... done
686Determining NSOMO,NDOMO and NVMO ... done
687Building up the tree ... done
688Building N-1 electron tree ... done
689Building RI configuration space ... done
690Analyzing the RI configuration space ... done
691Determining NDOMO,NSOMO,NVMO for RI space ... done
692Determination of address arrays ... done
693Looking for max. no of open shells ... done
694Setting up coupling coefficient container ... Memory for address arrays ... done
695Make address arrays ... done
696Memory for buffers ... done
697Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
698Trivial cases - DOMO's ... done ( 0.0 MB)
699Number of open shells ... 1
700domo->virtual excitations ... done ( 0.0 MB)
701domo->somo excitations ... done ( 0.0 MB)
702somo->virtual excitations ... done ( 0.0 MB)
703somo->somo excitations ... done ( 0.0 MB)
704Number of open shells ... 3
705domo->virtual excitations ... done ( 0.0 MB)
706domo->somo excitations ... done ( 0.0 MB)
707somo->virtual excitations ... done ( 0.0 MB)
708somo->somo excitations ... done ( 0.0 MB)
709Number of open shells ... 5
710domo->virtual excitations ... done ( 0.0 MB)
711domo->somo excitations ... done ( 0.0 MB)
712somo->virtual excitations ... done ( 0.0 MB)
713somo->somo excitations ... done ( 0.0 MB)
714Number of open shells ... 7
715domo->virtual excitations ... done ( 0.1 MB)
716domo->somo excitations ... done ( 0.1 MB)
717somo->virtual excitations ... done ( 0.1 MB)
718somo->somo excitations ... done ( 0.1 MB)
719Coupling container construction done
720done
721Now recording sub-block dimensions ... done
722Memory used for TGeneralCI arrays = 0.7 MB
723 Original space = 0.0
724 RI space = 0.0
725 Address arrays = 0.1
726 Coupling coeffs = 0.5
727Multiplicity ... 2
728# of electrons ... 7
729# of orbitals ... 8
730# of roots requested ... 1
731Configuration space:
732# of configurations ... 1016
733# of CSF's ... 2352
734# of rejected configurations ... 0
735Min. # of SOMOs ... 1
736Max. # of SOMOs ... 7
737Max. # of DOMOs ... 3
738Max. # of VMOs ... 4
739RI Configuration space:
740# of configurations ... 1016
741# of CSF's ... 2352
742# of rejected configurations ... 0
743Min. # of SOMOs ... 0
744Max. # of SOMOs ... 7
745Max. # of DOMOs ... 3
746Max. # of VMOs ... 4
747(N-1) Electron Configuration space:
748# of configurations ... 784
749CSF dimensions:
750 1 SOMOs give 1 CSFs
751 3 SOMOs give 2 CSFs
752 5 SOMOs give 5 CSFs
753 7 SOMOs give 14 CSFs
754
755
756SYSTEM-SPECIFIC SETTINGS:
757Number of active electrons ... 7
758Number of active orbitals ... 8
759Total number of electrons ... 41
760Total number of orbitals ... 159
761
762Determined orbital ranges:
763 Internal 0 - 16 ( 17 orbitals)
764 Active 17 - 24 ( 8 orbitals)
765 External 25 - 158 ( 134 orbitals)
766Number of rotation parameters ... 3486
767
768CI-STEP:
769CI strategy ... General CI
770Number of multiplicity blocks ... 1
771BLOCK 1 WEIGHT= 1.0000
772 Multiplicity ... 2
773 #(Configurations) ... 1016
774 #(CSFs) ... 2352
775 #(Roots) ... 1
776 ROOT=0 WEIGHT= 1.000000
777
778 PrintLevel ... 1
779 N(GuessMat) ... 512
780 MaxDim(CI) ... 10
781 MaxIter(CI) ... 64
782 Energy Tolerance CI ... 1.00e-08
783 Residual Tolerance CI ... 1.00e-08
784 Shift(CI) ... 1.00e-04
785
786INTEGRAL-TRANSFORMATION-STEP:
787 Algorithm ... EXACT
788
789ORBITAL-IMPROVEMENT-STEP:
790 Algorithm ... SuperCI(PT)
791 Default Parametrization ... CAYLEY
792 Act-Act rotations ... depends on algorithm used
793
794 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
795 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
796
797 MaxRot ... 2.00e-01
798 Max. no of vectors (DIIS) ... 15
799 DThresh (cut-off) metric ... 1.00e-06
800 Switch step at gradient ... 3.00e-02
801 Switch step at iteration ... 50
802 Switch step to ... SuperCI(PT)
803
804SCF-SETTINGS:
805 Incremental ... on
806 RIJCOSX approximation ... off
807 RI-JK approximation ... off
808 AO integral handling ... DIRECT
809 Integral Neglect Thresh ... 1.00e-13
810 Primitive cutoff TCut ... 1.00e-14
811 Energy convergence tolerance ... 1.00e-07
812 Orbital gradient convergence ... 1.00e-05
813 Max. number of iterations ... 75
814
815
816FINAL ORBITALS:
817 Active Orbitals ... natural
818 Internal Orbitals ... canonical
819 External Orbitals ... canonical
820
821------------------
822CAS-SCF ITERATIONS
823------------------
824
825
826MACRO-ITERATION 1:
827===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
828 -> L=0 0 0 0: 0.006 sec done= 81906 (= 90.2%) skipped= 8856
829 -> L=1 0 0 0: 0.016 sec done= 164267 (= 89.7%) skipped= 18888
830 -> L=1 0 1 0: 0.023 sec done= 83414 (= 90.4%) skipped= 8829
831 -> L=1 1 0 0: 0.012 sec done= 40936 (= 93.0%) skipped= 3061
832 -> L=1 1 1 0: 0.026 sec done= 41453 (= 93.2%) skipped= 3048
833 -> L=1 1 1 1: 0.007 sec done= 5043 (= 96.2%) skipped= 197
834 -> L=2 0 0 0: 0.011 sec done= 89730 (= 87.4%) skipped= 12961
835 -> RHF LowL loop time = 0.102 sec
836 -> L=2 0 1 0: 0.035 sec done= 90305 (= 87.0%) skipped= 13445
837 -> L=2 0 1 1: 0.019 sec done= 22942 (= 92.0%) skipped= 1995
838 -> L=2 0 2 0: 0.014 sec done= 23990 (= 82.8%) skipped= 4968
839 -> L=2 1 0 0: 0.017 sec done= 39765 (= 91.5%) skipped= 3683
840 -> L=2 1 1 0: 0.034 sec done= 40383 (= 92.1%) skipped= 3483
841 -> L=2 1 2 0: 0.030 sec done= 22152 (= 89.8%) skipped= 2520
842 -> L=2 2 0 0: 0.009 sec done= 12088 (= 89.4%) skipped= 1426
843 -> L=3 0 0 0: 0.013 sec done= 40287 (= 85.5%) skipped= 6848
844 -> L=3 2 0 0: 0.024 sec done= 9975 (= 89.8%) skipped= 1129
845 -> L=3 2 1 0: 0.036 sec done= 10111 (= 89.7%) skipped= 1156
846 -> L=3 2 1 1: 0.017 sec done= 2527 (= 95.4%) skipped= 122
847 -> L=3 2 2 0: 0.029 sec done= 5505 (= 86.8%) skipped= 837
848 -> L=3 2 2 1: 0.029 sec done= 2468 (= 94.3%) skipped= 150
849 -> L=3 2 2 2: 0.015 sec done= 750 (= 94.6%) skipped= 43
850 -> L=3 2 3 0: 0.020 sec done= 2458 (= 84.9%) skipped= 436
851 -> L=3 2 3 1: 0.024 sec done= 1100 (= 93.5%) skipped= 76
852 -> L=3 2 3 2: 0.007 sec done= 304 (= 94.7%) skipped= 17
853 -> L=3 3 0 0: 0.016 sec done= 3158 (= 91.1%) skipped= 310
854 -> L=3 3 1 1: 0.009 sec done= 790 (= 96.6%) skipped= 28
855 -> L=3 3 2 0: 0.016 sec done= 1757 (= 88.6%) skipped= 226
856 -> L=3 3 2 1: 0.015 sec done= 780 (= 95.8%) skipped= 34
857 -> L=3 3 2 2: 0.008 sec done= 234 (= 95.1%) skipped= 12
858 -> L=3 3 3 0: 0.010 sec done= 786 (= 86.8%) skipped= 120
859 -> L=3 3 3 1: 0.012 sec done= 349 (= 95.4%) skipped= 17
860 -> L=3 3 3 2: 0.007 sec done= 192 (= 93.2%) skipped= 14
861 -> L=3 3 3 3: 0.002 sec done= 28 (=100.0%) skipped= 0
862 ->Total SHARK integral loop time = 0.466 sec
863 -> L=0 0 1 3: 0.008 sec done= 17522 (= 90.5%) skipped= 1829
864 -> L=0 1 0 3: 0.017 sec done= 40266 (= 85.1%) skipped= 7069
865 -> L=0 1 1 3: 0.016 sec done= 17798 (= 90.8%) skipped= 1794
866 -> L=0 1 2 2: 0.011 sec done= 12033 (= 90.6%) skipped= 1242
867 -> L=0 1 3 3: 0.007 sec done= 2819 (= 88.1%) skipped= 379
868 -> L=0 2 0 3: 0.015 sec done= 21233 (= 80.3%) skipped= 5197
869 -> L=0 2 1 3: 0.015 sec done= 9715 (= 88.2%) skipped= 1300
870 -> L=0 2 2 2: 0.012 sec done= 6631 (= 88.6%) skipped= 853
871 -> L=0 3 0 3: 0.005 sec done= 4629 (= 76.8%) skipped= 1396
872 -> L=0 3 1 1: 0.015 sec done= 10453 (= 91.3%) skipped= 998
873 -> L=0 3 1 2: 0.019 sec done= 9937 (= 88.2%) skipped= 1332
874 -> L=0 3 1 3: 0.014 sec done= 4358 (= 86.2%) skipped= 696
875 -> L=0 3 2 2: 0.009 sec done= 2990 (= 86.8%) skipped= 454
876 -> L=1 1 1 2: 0.019 sec done= 9855 (= 94.9%) skipped= 531
877 -> L=1 1 1 3: 0.012 sec done= 4428 (= 94.9%) skipped= 236
878 -> L=1 1 2 2: 0.009 sec done= 2970 (= 94.3%) skipped= 180
879 -> L=1 2 1 2: 0.015 sec done= 4790 (= 93.6%) skipped= 325
880 -> L=1 2 1 3: 0.020 sec done= 4315 (= 93.7%) skipped= 291
881 -> L=1 2 2 2: 0.016 sec done= 2904 (= 93.0%) skipped= 218
882 -> L=1 3 1 3: 0.009 sec done= 975 (= 95.9%) skipped= 42
883 -> L=1 3 2 2: 0.012 sec done= 1322 (= 94.8%) skipped= 72
884 -> L=2 2 2 2: 0.005 sec done= 430 (= 89.4%) skipped= 51
885 ->Total LIBINT loop time = 0.282 sec
886 --- Inactive Energy E0 = -516.90643748 Eh
887CI-ITERATION 0:
888 -529.220218006 0.026898081424 ( 0.00)
889CI-ITERATION 1:
890 -529.225917251 0.000186508954 ( 0.00)
891CI-ITERATION 2:
892 -529.225958106 0.000003076138 ( 0.00)
893CI-ITERATION 3:
894 -529.225958758 0.000000033974 ( 0.00)
895CI-ITERATION 4:
896 -529.225958765 0.000000000213 ( 0.00)
897 CI-PROBLEM SOLVED
898 DENSITIES MADE
899
900 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
901
902BLOCK 1 MULT= 2 NROOTS= 1
903ROOT 0: E= -529.2259587652 Eh
904 0.97333 [ 1015]: 00001222
905 0.00897 [ 998]: 00021022
906 0.00804 [ 971]: 00111112
907 0.00438 [ 740]: 02001220
908 0.00336 [ 934]: 00201202
909
910 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
911
912 E(CAS)= -529.225958765 Eh DE= 0.000000e+00
913===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
914 -> L=0 0 0 0: 0.006 sec done= 79436 (= 87.5%) skipped= 11326
915 -> L=1 0 0 0: 0.016 sec done= 161189 (= 88.0%) skipped= 21966
916 -> L=1 0 1 0: 0.022 sec done= 82456 (= 89.4%) skipped= 9787
917 -> L=1 1 0 0: 0.012 sec done= 40566 (= 92.2%) skipped= 3431
918 -> L=1 1 1 0: 0.026 sec done= 41004 (= 92.1%) skipped= 3497
919 -> L=1 1 1 1: 0.007 sec done= 4992 (= 95.3%) skipped= 248
920 -> L=2 0 0 0: 0.011 sec done= 87130 (= 84.8%) skipped= 15561
921 -> RHF LowL loop time = 0.101 sec
922 -> L=2 0 1 0: 0.036 sec done= 89400 (= 86.2%) skipped= 14350
923 -> L=2 0 1 1: 0.019 sec done= 22750 (= 91.2%) skipped= 2187
924 -> L=2 0 2 0: 0.014 sec done= 23555 (= 81.3%) skipped= 5403
925 -> L=2 1 0 0: 0.016 sec done= 39332 (= 90.5%) skipped= 4116
926 -> L=2 1 1 0: 0.033 sec done= 39962 (= 91.1%) skipped= 3904
927 -> L=2 1 2 0: 0.030 sec done= 21988 (= 89.1%) skipped= 2684
928 -> L=2 2 0 0: 0.009 sec done= 11951 (= 88.4%) skipped= 1563
929 -> L=3 0 0 0: 0.013 sec done= 39054 (= 82.9%) skipped= 8081
930 -> L=3 2 0 0: 0.024 sec done= 9951 (= 89.6%) skipped= 1153
931 -> L=3 2 1 0: 0.036 sec done= 10119 (= 89.8%) skipped= 1148
932 -> L=3 2 1 1: 0.017 sec done= 2523 (= 95.2%) skipped= 126
933 -> L=3 2 2 0: 0.029 sec done= 5481 (= 86.4%) skipped= 861
934 -> L=3 2 2 1: 0.029 sec done= 2461 (= 94.0%) skipped= 157
935 -> L=3 2 2 2: 0.015 sec done= 745 (= 93.9%) skipped= 48
936 -> L=3 2 3 0: 0.020 sec done= 2466 (= 85.2%) skipped= 428
937 -> L=3 2 3 1: 0.024 sec done= 1103 (= 93.8%) skipped= 73
938 -> L=3 2 3 2: 0.007 sec done= 304 (= 94.7%) skipped= 17
939 -> L=3 3 0 0: 0.016 sec done= 3162 (= 91.2%) skipped= 306
940 -> L=3 3 1 1: 0.009 sec done= 787 (= 96.2%) skipped= 31
941 -> L=3 3 2 0: 0.016 sec done= 1755 (= 88.5%) skipped= 228
942 -> L=3 3 2 1: 0.015 sec done= 779 (= 95.7%) skipped= 35
943 -> L=3 3 2 2: 0.007 sec done= 234 (= 95.1%) skipped= 12
944 -> L=3 3 3 0: 0.010 sec done= 783 (= 86.4%) skipped= 123
945 -> L=3 3 3 1: 0.011 sec done= 347 (= 94.8%) skipped= 19
946 -> L=3 3 3 2: 0.007 sec done= 193 (= 93.7%) skipped= 13
947 -> L=3 3 3 3: 0.002 sec done= 28 (=100.0%) skipped= 0
948 ->Total SHARK integral loop time = 0.464 sec
949 -> L=0 0 1 3: 0.008 sec done= 17348 (= 89.6%) skipped= 2003
950 -> L=0 1 0 3: 0.016 sec done= 39737 (= 83.9%) skipped= 7598
951 -> L=0 1 1 3: 0.015 sec done= 17681 (= 90.2%) skipped= 1911
952 -> L=0 1 2 2: 0.011 sec done= 11966 (= 90.1%) skipped= 1309
953 -> L=0 1 3 3: 0.007 sec done= 2806 (= 87.7%) skipped= 392
954 -> L=0 2 0 3: 0.014 sec done= 20830 (= 78.8%) skipped= 5600
955 -> L=0 2 1 3: 0.015 sec done= 9622 (= 87.4%) skipped= 1393
956 -> L=0 2 2 2: 0.012 sec done= 6569 (= 87.8%) skipped= 915
957 -> L=0 3 0 3: 0.005 sec done= 4566 (= 75.8%) skipped= 1459
958 -> L=0 3 1 1: 0.015 sec done= 10328 (= 90.2%) skipped= 1123
959 -> L=0 3 1 2: 0.019 sec done= 9856 (= 87.5%) skipped= 1413
960 -> L=0 3 1 3: 0.013 sec done= 4323 (= 85.5%) skipped= 731
961 -> L=0 3 2 2: 0.009 sec done= 2957 (= 85.9%) skipped= 487
962 -> L=1 1 1 2: 0.019 sec done= 9800 (= 94.4%) skipped= 586
963 -> L=1 1 1 3: 0.012 sec done= 4403 (= 94.4%) skipped= 261
964 -> L=1 1 2 2: 0.009 sec done= 2967 (= 94.2%) skipped= 183
965 -> L=1 2 1 2: 0.015 sec done= 4766 (= 93.2%) skipped= 349
966 -> L=1 2 1 3: 0.019 sec done= 4298 (= 93.3%) skipped= 308
967 -> L=1 2 2 2: 0.016 sec done= 2899 (= 92.9%) skipped= 223
968 -> L=1 3 1 3: 0.009 sec done= 970 (= 95.4%) skipped= 47
969 -> L=1 3 2 2: 0.012 sec done= 1323 (= 94.9%) skipped= 71
970 -> L=2 2 2 2: 0.005 sec done= 429 (= 89.2%) skipped= 52
971 ->Total LIBINT loop time = 0.281 sec
972 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
973 N(occ)= 0.00205 0.00927 0.01552 0.02673 1.00000 1.97285 1.98284 1.99073
974 ||g|| = 1.542670e-04 Max(G)= -4.348186e-05 Rot=149,11
975 --- Orbital Update [SuperCI(PT)]
976 --- Canonicalize Internal Space
977 --- Canonicalize External Space
978 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000417415 Max(X)(26,18) = -0.000228687
979 --- SFit(Active Orbitals)
980
981MACRO-ITERATION 2:
982===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
983 -> L=0 0 0 0: 0.006 sec done= 81906 (= 90.2%) skipped= 8856
984 -> L=1 0 0 0: 0.016 sec done= 164268 (= 89.7%) skipped= 18887
985 -> L=1 0 1 0: 0.023 sec done= 83414 (= 90.4%) skipped= 8829
986 -> L=1 1 0 0: 0.012 sec done= 40936 (= 93.0%) skipped= 3061
987 -> L=1 1 1 0: 0.026 sec done= 41453 (= 93.2%) skipped= 3048
988 -> L=1 1 1 1: 0.008 sec done= 5043 (= 96.2%) skipped= 197
989 -> L=2 0 0 0: 0.011 sec done= 89731 (= 87.4%) skipped= 12960
990 -> RHF LowL loop time = 0.102 sec
991 -> L=2 0 1 0: 0.036 sec done= 90305 (= 87.0%) skipped= 13445
992 -> L=2 0 1 1: 0.019 sec done= 22942 (= 92.0%) skipped= 1995
993 -> L=2 0 2 0: 0.014 sec done= 23990 (= 82.8%) skipped= 4968
994 -> L=2 1 0 0: 0.017 sec done= 39765 (= 91.5%) skipped= 3683
995 -> L=2 1 1 0: 0.034 sec done= 40383 (= 92.1%) skipped= 3483
996 -> L=2 1 2 0: 0.030 sec done= 22152 (= 89.8%) skipped= 2520
997 -> L=2 2 0 0: 0.009 sec done= 12088 (= 89.4%) skipped= 1426
998 -> L=3 0 0 0: 0.013 sec done= 40287 (= 85.5%) skipped= 6848
999 -> L=3 2 0 0: 0.024 sec done= 9975 (= 89.8%) skipped= 1129
1000 -> L=3 2 1 0: 0.036 sec done= 10111 (= 89.7%) skipped= 1156
1001 -> L=3 2 1 1: 0.017 sec done= 2527 (= 95.4%) skipped= 122
1002 -> L=3 2 2 0: 0.029 sec done= 5505 (= 86.8%) skipped= 837
1003 -> L=3 2 2 1: 0.029 sec done= 2468 (= 94.3%) skipped= 150
1004 -> L=3 2 2 2: 0.015 sec done= 750 (= 94.6%) skipped= 43
1005 -> L=3 2 3 0: 0.020 sec done= 2458 (= 84.9%) skipped= 436
1006 -> L=3 2 3 1: 0.024 sec done= 1100 (= 93.5%) skipped= 76
1007 -> L=3 2 3 2: 0.007 sec done= 304 (= 94.7%) skipped= 17
1008 -> L=3 3 0 0: 0.016 sec done= 3158 (= 91.1%) skipped= 310
1009 -> L=3 3 1 1: 0.009 sec done= 790 (= 96.6%) skipped= 28
1010 -> L=3 3 2 0: 0.016 sec done= 1757 (= 88.6%) skipped= 226
1011 -> L=3 3 2 1: 0.015 sec done= 780 (= 95.8%) skipped= 34
1012 -> L=3 3 2 2: 0.007 sec done= 234 (= 95.1%) skipped= 12
1013 -> L=3 3 3 0: 0.010 sec done= 786 (= 86.8%) skipped= 120
1014 -> L=3 3 3 1: 0.012 sec done= 349 (= 95.4%) skipped= 17
1015 -> L=3 3 3 2: 0.007 sec done= 192 (= 93.2%) skipped= 14
1016 -> L=3 3 3 3: 0.002 sec done= 28 (=100.0%) skipped= 0
1017 ->Total SHARK integral loop time = 0.466 sec
1018 -> L=0 0 1 3: 0.008 sec done= 17522 (= 90.5%) skipped= 1829
1019 -> L=0 1 0 3: 0.017 sec done= 40266 (= 85.1%) skipped= 7069
1020 -> L=0 1 1 3: 0.016 sec done= 17798 (= 90.8%) skipped= 1794
1021 -> L=0 1 2 2: 0.011 sec done= 12033 (= 90.6%) skipped= 1242
1022 -> L=0 1 3 3: 0.007 sec done= 2819 (= 88.1%) skipped= 379
1023 -> L=0 2 0 3: 0.015 sec done= 21233 (= 80.3%) skipped= 5197
1024 -> L=0 2 1 3: 0.015 sec done= 9715 (= 88.2%) skipped= 1300
1025 -> L=0 2 2 2: 0.012 sec done= 6631 (= 88.6%) skipped= 853
1026 -> L=0 3 0 3: 0.005 sec done= 4629 (= 76.8%) skipped= 1396
1027 -> L=0 3 1 1: 0.015 sec done= 10453 (= 91.3%) skipped= 998
1028 -> L=0 3 1 2: 0.019 sec done= 9937 (= 88.2%) skipped= 1332
1029 -> L=0 3 1 3: 0.013 sec done= 4358 (= 86.2%) skipped= 696
1030 -> L=0 3 2 2: 0.009 sec done= 2990 (= 86.8%) skipped= 454
1031 -> L=1 1 1 2: 0.018 sec done= 9855 (= 94.9%) skipped= 531
1032 -> L=1 1 1 3: 0.012 sec done= 4428 (= 94.9%) skipped= 236
1033 -> L=1 1 2 2: 0.009 sec done= 2970 (= 94.3%) skipped= 180
1034 -> L=1 2 1 2: 0.015 sec done= 4790 (= 93.6%) skipped= 325
1035 -> L=1 2 1 3: 0.020 sec done= 4315 (= 93.7%) skipped= 291
1036 -> L=1 2 2 2: 0.016 sec done= 2904 (= 93.0%) skipped= 218
1037 -> L=1 3 1 3: 0.009 sec done= 975 (= 95.9%) skipped= 42
1038 -> L=1 3 2 2: 0.012 sec done= 1322 (= 94.8%) skipped= 72
1039 -> L=2 2 2 2: 0.005 sec done= 430 (= 89.4%) skipped= 51
1040 ->Total LIBINT loop time = 0.281 sec
1041 --- Inactive Energy E0 = -516.90642956 Eh
1042CI-ITERATION 0:
1043 -529.220218011 0.026898194283 ( 0.00)
1044CI-ITERATION 1:
1045 -529.225917261 0.000186508422 ( 0.00)
1046CI-ITERATION 2:
1047 -529.225958116 0.000003076148 ( 0.00)
1048CI-ITERATION 3:
1049 -529.225958767 0.000000033974 ( 0.00)
1050CI-ITERATION 4:
1051 -529.225958775 0.000000000213 ( 0.00)
1052 CI-PROBLEM SOLVED
1053 DENSITIES MADE
1054 E(CAS)= -529.225958775 Eh DE= -9.432256e-09
1055===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
1056 -> L=0 0 0 0: 0.006 sec done= 79436 (= 87.5%) skipped= 11326
1057 -> L=1 0 0 0: 0.016 sec done= 161190 (= 88.0%) skipped= 21965
1058 -> L=1 0 1 0: 0.022 sec done= 82456 (= 89.4%) skipped= 9787
1059 -> L=1 1 0 0: 0.012 sec done= 40566 (= 92.2%) skipped= 3431
1060 -> L=1 1 1 0: 0.026 sec done= 41004 (= 92.1%) skipped= 3497
1061 -> L=1 1 1 1: 0.007 sec done= 4992 (= 95.3%) skipped= 248
1062 -> L=2 0 0 0: 0.010 sec done= 87130 (= 84.8%) skipped= 15561
1063 -> RHF LowL loop time = 0.100 sec
1064 -> L=2 0 1 0: 0.035 sec done= 89399 (= 86.2%) skipped= 14351
1065 -> L=2 0 1 1: 0.019 sec done= 22750 (= 91.2%) skipped= 2187
1066 -> L=2 0 2 0: 0.014 sec done= 23555 (= 81.3%) skipped= 5403
1067 -> L=2 1 0 0: 0.016 sec done= 39333 (= 90.5%) skipped= 4115
1068 -> L=2 1 1 0: 0.033 sec done= 39962 (= 91.1%) skipped= 3904
1069 -> L=2 1 2 0: 0.030 sec done= 21988 (= 89.1%) skipped= 2684
1070 -> L=2 2 0 0: 0.009 sec done= 11951 (= 88.4%) skipped= 1563
1071 -> L=3 0 0 0: 0.013 sec done= 39054 (= 82.9%) skipped= 8081
1072 -> L=3 2 0 0: 0.024 sec done= 9951 (= 89.6%) skipped= 1153
1073 -> L=3 2 1 0: 0.036 sec done= 10119 (= 89.8%) skipped= 1148
1074 -> L=3 2 1 1: 0.017 sec done= 2523 (= 95.2%) skipped= 126
1075 -> L=3 2 2 0: 0.029 sec done= 5481 (= 86.4%) skipped= 861
1076 -> L=3 2 2 1: 0.029 sec done= 2461 (= 94.0%) skipped= 157
1077 -> L=3 2 2 2: 0.015 sec done= 745 (= 93.9%) skipped= 48
1078 -> L=3 2 3 0: 0.020 sec done= 2466 (= 85.2%) skipped= 428
1079 -> L=3 2 3 1: 0.024 sec done= 1103 (= 93.8%) skipped= 73
1080 -> L=3 2 3 2: 0.007 sec done= 304 (= 94.7%) skipped= 17
1081 -> L=3 3 0 0: 0.016 sec done= 3162 (= 91.2%) skipped= 306
1082 -> L=3 3 1 1: 0.009 sec done= 787 (= 96.2%) skipped= 31
1083 -> L=3 3 2 0: 0.016 sec done= 1755 (= 88.5%) skipped= 228
1084 -> L=3 3 2 1: 0.015 sec done= 779 (= 95.7%) skipped= 35
1085 -> L=3 3 2 2: 0.007 sec done= 234 (= 95.1%) skipped= 12
1086 -> L=3 3 3 0: 0.010 sec done= 783 (= 86.4%) skipped= 123
1087 -> L=3 3 3 1: 0.012 sec done= 347 (= 94.8%) skipped= 19
1088 -> L=3 3 3 2: 0.007 sec done= 193 (= 93.7%) skipped= 13
1089 -> L=3 3 3 3: 0.002 sec done= 28 (=100.0%) skipped= 0
1090 ->Total SHARK integral loop time = 0.464 sec
1091 -> L=0 0 1 3: 0.008 sec done= 17348 (= 89.6%) skipped= 2003
1092 -> L=0 1 0 3: 0.017 sec done= 39738 (= 84.0%) skipped= 7597
1093 -> L=0 1 1 3: 0.016 sec done= 17681 (= 90.2%) skipped= 1911
1094 -> L=0 1 2 2: 0.011 sec done= 11966 (= 90.1%) skipped= 1309
1095 -> L=0 1 3 3: 0.006 sec done= 2806 (= 87.7%) skipped= 392
1096 -> L=0 2 0 3: 0.014 sec done= 20830 (= 78.8%) skipped= 5600
1097 -> L=0 2 1 3: 0.015 sec done= 9622 (= 87.4%) skipped= 1393
1098 -> L=0 2 2 2: 0.012 sec done= 6569 (= 87.8%) skipped= 915
1099 -> L=0 3 0 3: 0.005 sec done= 4566 (= 75.8%) skipped= 1459
1100 -> L=0 3 1 1: 0.015 sec done= 10328 (= 90.2%) skipped= 1123
1101 -> L=0 3 1 2: 0.019 sec done= 9856 (= 87.5%) skipped= 1413
1102 -> L=0 3 1 3: 0.013 sec done= 4323 (= 85.5%) skipped= 731
1103 -> L=0 3 2 2: 0.009 sec done= 2957 (= 85.9%) skipped= 487
1104 -> L=1 1 1 2: 0.019 sec done= 9800 (= 94.4%) skipped= 586
1105 -> L=1 1 1 3: 0.012 sec done= 4403 (= 94.4%) skipped= 261
1106 -> L=1 1 2 2: 0.009 sec done= 2967 (= 94.2%) skipped= 183
1107 -> L=1 2 1 2: 0.015 sec done= 4766 (= 93.2%) skipped= 349
1108 -> L=1 2 1 3: 0.020 sec done= 4298 (= 93.3%) skipped= 308
1109 -> L=1 2 2 2: 0.016 sec done= 2899 (= 92.9%) skipped= 223
1110 -> L=1 3 1 3: 0.009 sec done= 970 (= 95.4%) skipped= 47
1111 -> L=1 3 2 2: 0.012 sec done= 1323 (= 94.9%) skipped= 71
1112 -> L=2 2 2 2: 0.005 sec done= 429 (= 89.2%) skipped= 52
1113 ->Total LIBINT loop time = 0.279 sec
1114 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
1115 N(occ)= 0.00205 0.00927 0.01552 0.02673 1.00000 1.97285 1.98284 1.99073
1116 ||g|| = 7.328792e-05 Max(G)= -3.267988e-05 Rot=17,14
1117 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
1118 --- FINALIZING ORBITALS ---
1119 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
1120 --- Forming Natural Orbitals
1121 --- Canonicalize Internal Space
1122 --- Canonicalize External Space
1123
1124MACRO-ITERATION 3:
1125===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
1126 -> L=0 0 0 0: 0.006 sec done= 81906 (= 90.2%) skipped= 8856
1127 -> L=1 0 0 0: 0.016 sec done= 164268 (= 89.7%) skipped= 18887
1128 -> L=1 0 1 0: 0.023 sec done= 83414 (= 90.4%) skipped= 8829
1129 -> L=1 1 0 0: 0.012 sec done= 40936 (= 93.0%) skipped= 3061
1130 -> L=1 1 1 0: 0.026 sec done= 41453 (= 93.2%) skipped= 3048
1131 -> L=1 1 1 1: 0.007 sec done= 5043 (= 96.2%) skipped= 197
1132 -> L=2 0 0 0: 0.011 sec done= 89731 (= 87.4%) skipped= 12960
1133 -> RHF LowL loop time = 0.102 sec
1134 -> L=2 0 1 0: 0.036 sec done= 90305 (= 87.0%) skipped= 13445
1135 -> L=2 0 1 1: 0.019 sec done= 22942 (= 92.0%) skipped= 1995
1136 -> L=2 0 2 0: 0.014 sec done= 23990 (= 82.8%) skipped= 4968
1137 -> L=2 1 0 0: 0.017 sec done= 39765 (= 91.5%) skipped= 3683
1138 -> L=2 1 1 0: 0.034 sec done= 40383 (= 92.1%) skipped= 3483
1139 -> L=2 1 2 0: 0.030 sec done= 22152 (= 89.8%) skipped= 2520
1140 -> L=2 2 0 0: 0.009 sec done= 12088 (= 89.4%) skipped= 1426
1141 -> L=3 0 0 0: 0.013 sec done= 40287 (= 85.5%) skipped= 6848
1142 -> L=3 2 0 0: 0.024 sec done= 9975 (= 89.8%) skipped= 1129
1143 -> L=3 2 1 0: 0.036 sec done= 10111 (= 89.7%) skipped= 1156
1144 -> L=3 2 1 1: 0.017 sec done= 2527 (= 95.4%) skipped= 122
1145 -> L=3 2 2 0: 0.030 sec done= 5505 (= 86.8%) skipped= 837
1146 -> L=3 2 2 1: 0.029 sec done= 2468 (= 94.3%) skipped= 150
1147 -> L=3 2 2 2: 0.015 sec done= 750 (= 94.6%) skipped= 43
1148 -> L=3 2 3 0: 0.020 sec done= 2458 (= 84.9%) skipped= 436
1149 -> L=3 2 3 1: 0.024 sec done= 1100 (= 93.5%) skipped= 76
1150 -> L=3 2 3 2: 0.007 sec done= 304 (= 94.7%) skipped= 17
1151 -> L=3 3 0 0: 0.016 sec done= 3158 (= 91.1%) skipped= 310
1152 -> L=3 3 1 1: 0.009 sec done= 790 (= 96.6%) skipped= 28
1153 -> L=3 3 2 0: 0.016 sec done= 1757 (= 88.6%) skipped= 226
1154 -> L=3 3 2 1: 0.015 sec done= 780 (= 95.8%) skipped= 34
1155 -> L=3 3 2 2: 0.007 sec done= 234 (= 95.1%) skipped= 12
1156 -> L=3 3 3 0: 0.010 sec done= 786 (= 86.8%) skipped= 120
1157 -> L=3 3 3 1: 0.012 sec done= 349 (= 95.4%) skipped= 17
1158 -> L=3 3 3 2: 0.007 sec done= 192 (= 93.2%) skipped= 14
1159 -> L=3 3 3 3: 0.002 sec done= 28 (=100.0%) skipped= 0
1160 ->Total SHARK integral loop time = 0.469 sec
1161 -> L=0 0 1 3: 0.008 sec done= 17522 (= 90.5%) skipped= 1829
1162 -> L=0 1 0 3: 0.017 sec done= 40266 (= 85.1%) skipped= 7069
1163 -> L=0 1 1 3: 0.016 sec done= 17798 (= 90.8%) skipped= 1794
1164 -> L=0 1 2 2: 0.011 sec done= 12033 (= 90.6%) skipped= 1242
1165 -> L=0 1 3 3: 0.007 sec done= 2819 (= 88.1%) skipped= 379
1166 -> L=0 2 0 3: 0.015 sec done= 21233 (= 80.3%) skipped= 5197
1167 -> L=0 2 1 3: 0.015 sec done= 9715 (= 88.2%) skipped= 1300
1168 -> L=0 2 2 2: 0.012 sec done= 6631 (= 88.6%) skipped= 853
1169 -> L=0 3 0 3: 0.005 sec done= 4629 (= 76.8%) skipped= 1396
1170 -> L=0 3 1 1: 0.015 sec done= 10453 (= 91.3%) skipped= 998
1171 -> L=0 3 1 2: 0.019 sec done= 9937 (= 88.2%) skipped= 1332
1172 -> L=0 3 1 3: 0.013 sec done= 4358 (= 86.2%) skipped= 696
1173 -> L=0 3 2 2: 0.009 sec done= 2990 (= 86.8%) skipped= 454
1174 -> L=1 1 1 2: 0.019 sec done= 9855 (= 94.9%) skipped= 531
1175 -> L=1 1 1 3: 0.012 sec done= 4428 (= 94.9%) skipped= 236
1176 -> L=1 1 2 2: 0.009 sec done= 2970 (= 94.3%) skipped= 180
1177 -> L=1 2 1 2: 0.015 sec done= 4790 (= 93.6%) skipped= 325
1178 -> L=1 2 1 3: 0.020 sec done= 4315 (= 93.7%) skipped= 291
1179 -> L=1 2 2 2: 0.016 sec done= 2904 (= 93.0%) skipped= 218
1180 -> L=1 3 1 3: 0.009 sec done= 975 (= 95.9%) skipped= 42
1181 -> L=1 3 2 2: 0.012 sec done= 1322 (= 94.8%) skipped= 72
1182 -> L=2 2 2 2: 0.005 sec done= 430 (= 89.4%) skipped= 51
1183 ->Total LIBINT loop time = 0.280 sec
1184 --- Inactive Energy E0 = -516.90642956 Eh
1185 --- All densities will be recomputed
1186CI-ITERATION 0:
1187 -529.220218010 0.026898195789 ( 0.00)
1188CI-ITERATION 1:
1189 -529.225917294 0.000186421295 ( 0.00)
1190CI-ITERATION 2:
1191 -529.225958123 0.000003045565 ( 0.00)
1192CI-ITERATION 3:
1193 -529.225958767 0.000000033579 ( 0.00)
1194CI-ITERATION 4:
1195 -529.225958775 0.000000000218 ( 0.00)
1196 CI-PROBLEM SOLVED
1197 DENSITIES MADE
1198 E(CAS)= -529.225958775 Eh DE= 2.501110e-12
1199===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
1200 -> L=0 0 0 0: 0.006 sec done= 79436 (= 87.5%) skipped= 11326
1201 -> L=1 0 0 0: 0.016 sec done= 161190 (= 88.0%) skipped= 21965
1202 -> L=1 0 1 0: 0.023 sec done= 82456 (= 89.4%) skipped= 9787
1203 -> L=1 1 0 0: 0.012 sec done= 40566 (= 92.2%) skipped= 3431
1204 -> L=1 1 1 0: 0.026 sec done= 41004 (= 92.1%) skipped= 3497
1205 -> L=1 1 1 1: 0.007 sec done= 4992 (= 95.3%) skipped= 248
1206 -> L=2 0 0 0: 0.011 sec done= 87130 (= 84.8%) skipped= 15561
1207 -> RHF LowL loop time = 0.101 sec
1208 -> L=2 0 1 0: 0.036 sec done= 89399 (= 86.2%) skipped= 14351
1209 -> L=2 0 1 1: 0.019 sec done= 22750 (= 91.2%) skipped= 2187
1210 -> L=2 0 2 0: 0.014 sec done= 23555 (= 81.3%) skipped= 5403
1211 -> L=2 1 0 0: 0.016 sec done= 39333 (= 90.5%) skipped= 4115
1212 -> L=2 1 1 0: 0.034 sec done= 39962 (= 91.1%) skipped= 3904
1213 -> L=2 1 2 0: 0.030 sec done= 21988 (= 89.1%) skipped= 2684
1214 -> L=2 2 0 0: 0.009 sec done= 11951 (= 88.4%) skipped= 1563
1215 -> L=3 0 0 0: 0.013 sec done= 39054 (= 82.9%) skipped= 8081
1216 -> L=3 2 0 0: 0.024 sec done= 9951 (= 89.6%) skipped= 1153
1217 -> L=3 2 1 0: 0.036 sec done= 10119 (= 89.8%) skipped= 1148
1218 -> L=3 2 1 1: 0.017 sec done= 2523 (= 95.2%) skipped= 126
1219 -> L=3 2 2 0: 0.029 sec done= 5481 (= 86.4%) skipped= 861
1220 -> L=3 2 2 1: 0.028 sec done= 2461 (= 94.0%) skipped= 157
1221 -> L=3 2 2 2: 0.015 sec done= 745 (= 93.9%) skipped= 48
1222 -> L=3 2 3 0: 0.020 sec done= 2466 (= 85.2%) skipped= 428
1223 -> L=3 2 3 1: 0.024 sec done= 1103 (= 93.8%) skipped= 73
1224 -> L=3 2 3 2: 0.007 sec done= 304 (= 94.7%) skipped= 17
1225 -> L=3 3 0 0: 0.016 sec done= 3162 (= 91.2%) skipped= 306
1226 -> L=3 3 1 1: 0.009 sec done= 787 (= 96.2%) skipped= 31
1227 -> L=3 3 2 0: 0.016 sec done= 1755 (= 88.5%) skipped= 228
1228 -> L=3 3 2 1: 0.015 sec done= 779 (= 95.7%) skipped= 35
1229 -> L=3 3 2 2: 0.007 sec done= 234 (= 95.1%) skipped= 12
1230 -> L=3 3 3 0: 0.010 sec done= 783 (= 86.4%) skipped= 123
1231 -> L=3 3 3 1: 0.012 sec done= 347 (= 94.8%) skipped= 19
1232 -> L=3 3 3 2: 0.007 sec done= 193 (= 93.7%) skipped= 13
1233 -> L=3 3 3 3: 0.002 sec done= 28 (=100.0%) skipped= 0
1234 ->Total SHARK integral loop time = 0.464 sec
1235 -> L=0 0 1 3: 0.008 sec done= 17348 (= 89.6%) skipped= 2003
1236 -> L=0 1 0 3: 0.017 sec done= 39738 (= 84.0%) skipped= 7597
1237 -> L=0 1 1 3: 0.016 sec done= 17681 (= 90.2%) skipped= 1911
1238 -> L=0 1 2 2: 0.011 sec done= 11966 (= 90.1%) skipped= 1309
1239 -> L=0 1 3 3: 0.007 sec done= 2806 (= 87.7%) skipped= 392
1240 -> L=0 2 0 3: 0.014 sec done= 20830 (= 78.8%) skipped= 5600
1241 -> L=0 2 1 3: 0.015 sec done= 9622 (= 87.4%) skipped= 1393
1242 -> L=0 2 2 2: 0.012 sec done= 6569 (= 87.8%) skipped= 915
1243 -> L=0 3 0 3: 0.005 sec done= 4566 (= 75.8%) skipped= 1459
1244 -> L=0 3 1 1: 0.015 sec done= 10328 (= 90.2%) skipped= 1123
1245 -> L=0 3 1 2: 0.019 sec done= 9856 (= 87.5%) skipped= 1413
1246 -> L=0 3 1 3: 0.013 sec done= 4323 (= 85.5%) skipped= 731
1247 -> L=0 3 2 2: 0.009 sec done= 2957 (= 85.9%) skipped= 487
1248 -> L=1 1 1 2: 0.018 sec done= 9800 (= 94.4%) skipped= 586
1249 -> L=1 1 1 3: 0.012 sec done= 4403 (= 94.4%) skipped= 261
1250 -> L=1 1 2 2: 0.009 sec done= 2967 (= 94.2%) skipped= 183
1251 -> L=1 2 1 2: 0.015 sec done= 4766 (= 93.2%) skipped= 349
1252 -> L=1 2 1 3: 0.019 sec done= 4298 (= 93.3%) skipped= 308
1253 -> L=1 2 2 2: 0.016 sec done= 2899 (= 92.9%) skipped= 223
1254 -> L=1 3 1 3: 0.009 sec done= 970 (= 95.4%) skipped= 47
1255 -> L=1 3 2 2: 0.012 sec done= 1323 (= 94.9%) skipped= 71
1256 -> L=2 2 2 2: 0.005 sec done= 429 (= 89.2%) skipped= 52
1257 ->Total LIBINT loop time = 0.279 sec
1258 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
1259 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
1260 ||g|| = 7.327133e-05 Max(G)= -3.268281e-05 Rot=24,14
1261--------------
1262CASSCF RESULTS
1263--------------
1264
1265Final CASSCF energy : -529.225958775 Eh -14400.9705 eV
1266
1267----------------
1268ORBITAL ENERGIES
1269----------------
1270
1271 NO OCC E(Eh) E(eV)
1272 0 2.0000 -79.959383 -2175.8054
1273 1 2.0000 -20.659286 -562.1678
1274 2 2.0000 -11.414683 -310.6093
1275 3 2.0000 -11.330227 -308.3111
1276 4 2.0000 -11.255922 -306.2892
1277 5 2.0000 -7.503473 -204.1799
1278 6 2.0000 -5.395317 -146.8140
1279 7 2.0000 -5.395121 -146.8087
1280 8 2.0000 -5.394130 -146.7817
1281 9 2.0000 -1.240291 -33.7500
1282 10 2.0000 -1.100466 -29.9452
1283 11 2.0000 -0.928867 -25.2758
1284 12 2.0000 -0.671327 -18.2677
1285 13 2.0000 -0.664882 -18.0923
1286 14 2.0000 -0.516601 -14.0574
1287 15 2.0000 -0.465455 -12.6657
1288 16 2.0000 -0.335850 -9.1389
1289 17 1.9907 -0.738482 -20.0951
1290 18 1.9828 -1.047364 -28.5002
1291 19 1.9729 -0.613093 -16.6831
1292 20 1.0000 -0.181036 -4.9263
1293 21 0.0267 0.526587 14.3292
1294 22 0.0155 1.062602 28.9149
1295 23 0.0093 0.803325 21.8596
1296 24 0.0020 1.875576 51.0370
1297 25 0.0000 0.059952 1.6314
1298 26 0.0000 0.159847 4.3497
1299 27 0.0000 0.225468 6.1353
1300 28 0.0000 0.275011 7.4834
1301 29 0.0000 0.295926 8.0526
1302 30 0.0000 0.357594 9.7306
1303 31 0.0000 0.382154 10.3989
1304 32 0.0000 0.383764 10.4427
1305 33 0.0000 0.413411 11.2495
1306 34 0.0000 0.422290 11.4911
1307 35 0.0000 0.425524 11.5791
1308 36 0.0000 0.439006 11.9460
1309 37 0.0000 0.439080 11.9480
1310 38 0.0000 0.496570 13.5123
1311 39 0.0000 0.503476 13.7003
1312 40 0.0000 0.524116 14.2619
1313 41 0.0000 0.609144 16.5757
1314 42 0.0000 0.609963 16.5979
1315 43 0.0000 0.653750 17.7894
1316 44 0.0000 0.672884 18.3101
1317 45 0.0000 0.681451 18.5432
1318 46 0.0000 0.690726 18.7956
1319 47 0.0000 0.707190 19.2436
1320 48 0.0000 0.755649 20.5622
1321 49 0.0000 0.820719 22.3329
1322 50 0.0000 0.833383 22.6775
1323 51 0.0000 0.838702 22.8223
1324 52 0.0000 0.852703 23.2032
1325 53 0.0000 0.857486 23.3334
1326 54 0.0000 0.898084 24.4381
1327 55 0.0000 0.993299 27.0290
1328 56 0.0000 1.095066 29.7983
1329 57 0.0000 1.143981 31.1293
1330 58 0.0000 1.149129 31.2694
1331 59 0.0000 1.157331 31.4926
1332 60 0.0000 1.207468 32.8569
1333 61 0.0000 1.350145 36.7393
1334 62 0.0000 1.358065 36.9548
1335 63 0.0000 1.440496 39.1979
1336 64 0.0000 1.463695 39.8292
1337 65 0.0000 1.463760 39.8309
1338 66 0.0000 1.564311 42.5671
1339 67 0.0000 1.584305 43.1111
1340 68 0.0000 1.584339 43.1120
1341 69 0.0000 1.601016 43.5659
1342 70 0.0000 1.608710 43.7752
1343 71 0.0000 1.621274 44.1171
1344 72 0.0000 1.701509 46.3004
1345 73 0.0000 1.705974 46.4219
1346 74 0.0000 1.833124 49.8818
1347 75 0.0000 1.842509 50.1372
1348 76 0.0000 1.847447 50.2716
1349 77 0.0000 1.857564 50.5469
1350 78 0.0000 1.879592 51.1463
1351 79 0.0000 2.026133 55.1339
1352 80 0.0000 2.034963 55.3741
1353 81 0.0000 2.091495 56.9125
1354 82 0.0000 2.191248 59.6269
1355 83 0.0000 2.196055 59.7577
1356 84 0.0000 2.221846 60.4595
1357 85 0.0000 2.315169 62.9989
1358 86 0.0000 2.318071 63.0779
1359 87 0.0000 2.452093 66.7249
1360 88 0.0000 2.482049 67.5400
1361 89 0.0000 2.507032 68.2198
1362 90 0.0000 2.516329 68.4728
1363 91 0.0000 2.691440 73.2378
1364 92 0.0000 2.702225 73.5313
1365 93 0.0000 2.702250 73.5319
1366 94 0.0000 2.744685 74.6867
1367 95 0.0000 2.745903 74.7198
1368 96 0.0000 2.795848 76.0789
1369 97 0.0000 2.795934 76.0812
1370 98 0.0000 2.826434 76.9112
1371 99 0.0000 2.832409 77.0738
1372 100 0.0000 2.902370 78.9775
1373 101 0.0000 2.905867 79.0727
1374 102 0.0000 2.905897 79.0735
1375 103 0.0000 3.045766 82.8795
1376 104 0.0000 3.045800 82.8804
1377 105 0.0000 3.181083 86.5617
1378 106 0.0000 3.191536 86.8461
1379 107 0.0000 3.193020 86.8865
1380 108 0.0000 3.194497 86.9267
1381 109 0.0000 3.236858 88.0794
1382 110 0.0000 3.237339 88.0925
1383 111 0.0000 3.237930 88.1086
1384 112 0.0000 3.238529 88.1249
1385 113 0.0000 3.238721 88.1301
1386 114 0.0000 3.365479 91.5793
1387 115 0.0000 3.366481 91.6066
1388 116 0.0000 3.394801 92.3772
1389 117 0.0000 3.572370 97.2091
1390 118 0.0000 3.572480 97.2121
1391 119 0.0000 3.691748 100.4576
1392 120 0.0000 3.698595 100.6439
1393 121 0.0000 3.720669 101.2446
1394 122 0.0000 3.880385 105.5907
1395 123 0.0000 3.905552 106.2755
1396 124 0.0000 4.189580 114.0043
1397 125 0.0000 4.271488 116.2331
1398 126 0.0000 4.272056 116.2486
1399 127 0.0000 4.522699 123.0689
1400 128 0.0000 4.548412 123.7686
1401 129 0.0000 4.562386 124.1488
1402 130 0.0000 4.821723 131.2058
1403 131 0.0000 5.098889 138.7478
1404 132 0.0000 5.103290 138.8676
1405 133 0.0000 5.132954 139.6748
1406 134 0.0000 5.517718 150.1447
1407 135 0.0000 5.518778 150.1736
1408 136 0.0000 5.696827 155.0185
1409 137 0.0000 5.771823 157.0593
1410 138 0.0000 5.779979 157.2812
1411 139 0.0000 5.909024 160.7927
1412 140 0.0000 6.033441 164.1783
1413 141 0.0000 6.037693 164.2940
1414 142 0.0000 6.136729 166.9889
1415 143 0.0000 6.136807 166.9910
1416 144 0.0000 6.374596 173.4616
1417 145 0.0000 6.443802 175.3448
1418 146 0.0000 6.453287 175.6029
1419 147 0.0000 6.750135 183.6805
1420 148 0.0000 6.757290 183.8752
1421 149 0.0000 6.959608 189.3806
1422 150 0.0000 7.293928 198.4779
1423 151 0.0000 7.294024 198.4805
1424 152 0.0000 7.509034 204.3312
1425 153 0.0000 7.514400 204.4772
1426 154 0.0000 7.617474 207.2820
1427 155 0.0000 7.895945 214.8596
1428 156 0.0000 14.178054 385.8045
1429 157 0.0000 15.406300 419.2267
1430 158 0.0000 16.157273 439.6618
1431
1432
1433---------------------------------------------
1434CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
1435---------------------------------------------
1436
1437ROOT 0: E= -529.2259587747 Eh
1438 0.97333 [ 0]: 22210000
1439 0.00897 [ 24]: 22012000
1440 0.00804 [ 70]: 21111100
1441 0.00438 [ 634]: 02210020
1442 0.00336 [ 148]: 20210200
1443
1444
1445--------------
1446DENSITY MATRIX
1447--------------
1448
1449 0 1 2 3 4 5
1450 0 1.990732 -0.000000 -0.000000 0.000000 -0.000000 0.000000
1451 1 -0.000000 1.982844 -0.000000 -0.000000 -0.000000 0.000000
1452 2 -0.000000 -0.000000 1.972854 -0.000000 -0.000000 -0.000000
1453 3 0.000000 -0.000000 -0.000000 1.000000 0.000000 -0.000000
1454 4 -0.000000 -0.000000 -0.000000 0.000000 0.026728 0.000000
1455 5 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.015525
1456 6 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
1457 7 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
1458 6 7
1459 0 -0.000000 0.000000
1460 1 -0.000000 -0.000000
1461 2 0.000000 -0.000000
1462 3 -0.000000 -0.000000
1463 4 -0.000000 0.000000
1464 5 0.000000 -0.000000
1465 6 0.009268 -0.000000
1466 7 -0.000000 0.002049
1467Trace of the electron density: 7.000000
1468Extracting Spin-Density from 2-RDM (MULT=2) ... done
1469
1470-------------------
1471SPIN-DENSITY MATRIX
1472-------------------
1473
1474 0 1 2 3 4 5
1475 0 0.000193 0.000004 -0.000000 -0.000006 -0.000014 0.000238
1476 1 0.000004 -0.000003 -0.000000 -0.000002 -0.000000 0.000044
1477 2 -0.000000 -0.000000 -0.000001 -0.000000 0.000041 -0.000000
1478 3 -0.000006 -0.000002 -0.000000 0.999613 0.000000 -0.000004
1479 4 -0.000014 -0.000000 0.000041 0.000000 0.000001 -0.000000
1480 5 0.000238 0.000044 -0.000000 -0.000004 -0.000000 0.000003
1481 6 -0.014805 -0.000342 -0.000000 -0.000003 0.000000 -0.000001
1482 7 0.000010 -0.000252 -0.000000 -0.000000 -0.000000 0.000000
1483 6 7
1484 0 -0.014805 0.000010
1485 1 -0.000342 -0.000252
1486 2 -0.000000 -0.000000
1487 3 -0.000003 -0.000000
1488 4 0.000000 -0.000000
1489 5 -0.000001 0.000000
1490 6 0.000194 0.000001
1491 7 0.000001 0.000000
1492Trace of the spin density: 1.000000
1493
1494-----------------
1495ENERGY COMPONENTS
1496-----------------
1497
1498One electron energy : -1017.026091191 Eh -27674.6869 eV
1499Two electron energy : 341.598889015 Eh 9295.3783 eV
1500Nuclear repulsion energy : 146.201243401 Eh 3978.3381 eV
1501 ----------------
1502 -529.225958775
1503
1504Kinetic energy : 529.180247091 Eh 14399.7266 eV
1505Potential energy : -1058.406205865 Eh -28800.6971 eV
1506Virial ratio : -2.000086382
1507 ----------------
1508 -529.225958775
1509
1510Core energy : -516.906429564 Eh -14065.7390 eV
1511
1512
1513----------------------------
1514LOEWDIN ORBITAL-COMPOSITIONS
1515----------------------------
1516
1517 0 1 2 3 4 5
1518 -79.95938 -20.65929 -11.41468 -11.33023 -11.25592 -7.50347
1519 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
1520 -------- -------- -------- -------- -------- --------
1521 0 C s 0.0 0.1 95.9 0.0 0.2 0.0
1522 0 C px 0.0 0.4 0.0 0.0 0.5 0.0
1523 0 C py 0.0 0.1 0.0 0.0 0.2 0.0
1524 0 C dz2 0.0 0.2 0.0 0.0 0.2 0.0
1525 0 C dx2y2 0.0 0.1 0.0 0.0 0.2 0.0
1526 0 C dxy 0.0 0.4 0.0 0.0 0.5 0.0
1527 0 C f+1 0.0 0.1 0.0 0.0 0.1 0.0
1528 0 C f-3 0.0 0.3 0.0 0.0 0.2 0.0
1529 1 C s 0.0 0.0 0.2 0.3 95.5 0.0
1530 1 C px 0.0 0.0 0.6 0.6 0.0 0.0
1531 1 C py 0.0 0.0 0.2 0.2 0.0 0.0
1532 1 C dz2 0.0 0.0 0.2 0.2 0.0 0.0
1533 1 C dx2y2 0.0 0.0 0.2 0.2 0.0 0.0
1534 1 C dxy 0.0 0.0 0.5 0.6 0.0 0.0
1535 1 C f-3 0.0 0.0 0.2 0.2 0.0 0.0
1536 2 C s 0.0 0.0 0.0 96.6 0.3 0.3
1537 2 C px 0.0 0.0 0.0 0.0 0.6 0.9
1538 2 C py 0.0 0.0 0.0 0.0 0.2 0.3
1539 2 C dz2 0.0 0.0 0.0 0.0 0.2 0.3
1540 2 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.2
1541 2 C dxy 0.0 0.0 0.0 0.0 0.5 0.6
1542 2 C f-3 0.0 0.0 0.0 0.0 0.2 0.0
1543 3 P s 100.0 0.0 0.0 0.1 0.0 97.3
1544 3 P px 0.0 0.0 0.0 0.2 0.0 0.0
1545 3 P dz2 0.0 0.0 0.0 0.1 0.0 0.0
1546 3 P dxy 0.0 0.0 0.0 0.3 0.0 0.0
1547 3 P f-3 0.0 0.0 0.0 0.1 0.0 0.0
1548 4 O s 0.0 98.0 0.3 0.0 0.0 0.0
1549 4 O px 0.0 0.0 0.6 0.0 0.0 0.0
1550 4 O py 0.0 0.0 0.2 0.0 0.0 0.0
1551 4 O dz2 0.0 0.0 0.2 0.0 0.0 0.0
1552 4 O dx2y2 0.0 0.0 0.1 0.0 0.0 0.0
1553 4 O dxy 0.0 0.0 0.4 0.0 0.0 0.0
1554
1555 6 7 8 9 10 11
1556 -5.39532 -5.39512 -5.39413 -1.24029 -1.10047 -0.92887
1557 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
1558 -------- -------- -------- -------- -------- --------
1559 0 C s 0.0 0.0 0.0 10.6 10.6 11.3
1560 0 C px 0.0 0.0 0.0 3.4 13.3 7.0
1561 0 C py 0.0 0.0 0.0 1.2 4.5 2.4
1562 0 C dz2 0.0 0.0 0.0 1.7 0.1 0.1
1563 0 C dx2y2 0.0 0.0 0.0 1.2 0.0 0.1
1564 0 C dxy 0.0 0.0 0.0 3.8 0.1 0.2
1565 0 C f+1 0.0 0.0 0.0 0.1 0.1 0.0
1566 0 C f-3 0.0 0.0 0.0 0.3 0.1 0.1
1567 1 C s 0.0 0.0 0.0 3.0 37.2 0.3
1568 1 C px 0.0 0.0 0.0 1.5 0.0 36.0
1569 1 C py 0.0 0.0 0.0 0.5 0.0 12.2
1570 1 C dz2 0.0 0.0 0.0 0.1 0.6 0.0
1571 1 C dx2y2 0.0 0.0 0.0 0.0 0.4 0.0
1572 1 C dxy 0.0 0.0 0.0 0.1 1.3 0.0
1573 1 C f+1 0.0 0.0 0.0 0.0 0.0 0.1
1574 1 C f-3 0.0 0.0 0.0 0.0 0.0 0.3
1575 2 C s 0.2 0.0 0.0 0.3 11.7 15.3
1576 2 C px 0.3 0.0 0.0 0.3 8.1 7.1
1577 2 C py 0.1 0.0 0.0 0.1 2.8 2.4
1578 2 C dz2 0.1 0.0 0.0 0.0 0.3 0.1
1579 2 C dxz 0.0 0.1 0.0 0.0 0.0 0.0
1580 2 C dx2y2 0.1 0.0 0.1 0.0 0.3 0.1
1581 2 C dxy 0.2 0.0 0.0 0.0 0.8 0.2
1582 3 P s 0.1 0.0 0.0 0.0 0.5 1.0
1583 3 P pz 0.0 99.7 0.0 0.0 0.0 0.0
1584 3 P px 73.8 0.0 25.4 0.0 0.4 0.3
1585 3 P py 25.2 0.0 74.4 0.0 0.1 0.1
1586 3 P dz2 0.0 0.0 0.0 0.0 0.1 0.1
1587 3 P dxy 0.0 0.0 0.0 0.0 0.1 0.3
1588 4 O s 0.0 0.0 0.0 62.4 3.8 1.1
1589 4 O px 0.0 0.0 0.0 6.8 1.8 1.4
1590 4 O py 0.0 0.0 0.0 2.3 0.6 0.5
1591
1592 12 13 14 15 16 17
1593 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
1594 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
1595 -------- -------- -------- -------- -------- --------
1596 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
1597 0 C px 0.0 0.0 3.2 0.0 2.8 0.0
1598 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
1599 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
1600 0 C dyz 0.0 0.8 0.0 1.9 0.0 0.0
1601 0 C dx2y2 0.0 0.0 2.7 0.0 1.4 0.0
1602 0 C dxy 0.0 0.0 0.9 0.0 0.4 0.0
1603 0 C f0 0.0 0.6 0.0 0.0 0.0 0.0
1604 0 C f+2 0.0 0.2 0.0 0.0 0.0 0.0
1605 0 C f-2 0.0 0.8 0.0 0.0 0.0 0.0
1606 0 C f+3 0.0 0.0 0.2 0.0 0.0 0.0
1607 1 C s 0.1 0.0 0.0 0.0 0.0 0.9
1608 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
1609 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
1610 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
1611 1 C dz2 0.0 0.0 0.0 0.0 0.0 0.3
1612 1 C dxz 0.0 0.7 0.0 1.1 0.0 0.0
1613 1 C dyz 0.0 0.2 0.0 0.4 0.0 0.0
1614 1 C dx2y2 0.0 0.0 0.1 0.0 2.6 0.2
1615 1 C dxy 0.0 0.0 0.0 0.0 0.8 0.6
1616 1 C f0 0.0 0.1 0.0 0.1 0.0 0.0
1617 1 C f-2 0.0 0.1 0.0 0.2 0.0 0.0
1618 1 C f+3 0.0 0.0 0.5 0.0 0.0 0.0
1619 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
1620 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
1621 2 C px 6.7 0.0 7.7 0.0 2.6 23.1
1622 2 C py 2.3 0.0 22.8 0.0 7.6 7.8
1623 2 C dz2 0.3 0.0 0.0 0.0 0.0 0.0
1624 2 C dxz 0.0 0.2 0.0 0.9 0.0 0.0
1625 2 C dyz 0.0 0.1 0.0 0.3 0.0 0.0
1626 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
1627 2 C dxy 0.6 0.0 0.2 0.0 2.1 0.0
1628 2 C f0 0.0 0.0 0.0 0.2 0.0 0.0
1629 2 C f-2 0.0 0.0 0.0 0.2 0.0 0.0
1630 2 C f+3 0.0 0.0 0.5 0.0 0.0 0.0
1631 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
1632 3 P pz 0.0 0.1 0.0 4.6 0.0 0.0
1633 3 P px 10.1 0.0 1.7 0.0 13.7 29.6
1634 3 P py 3.5 0.0 4.9 0.0 39.8 10.2
1635 3 P dz2 0.0 0.0 0.0 0.0 0.0 1.1
1636 3 P dxz 0.0 0.0 0.0 1.4 0.0 0.0
1637 3 P dyz 0.0 0.0 0.0 0.5 0.0 0.0
1638 3 P dx2y2 0.0 0.0 1.2 0.0 0.5 0.8
1639 3 P dxy 0.1 0.0 0.4 0.0 0.1 2.4
1640 3 P f0 0.0 0.0 0.0 0.2 0.0 0.0
1641 3 P f+1 0.0 0.0 0.0 0.0 0.0 0.2
1642 3 P f-2 0.0 0.0 0.0 0.2 0.0 0.0
1643 3 P f+3 0.0 0.0 0.3 0.0 0.1 0.0
1644 3 P f-3 0.0 0.0 0.0 0.0 0.0 0.5
1645 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
1646 4 O dxz 0.0 0.5 0.0 0.0 0.0 0.0
1647 4 O dyz 0.0 0.2 0.0 0.0 0.0 0.0
1648 4 O dx2y2 0.0 0.0 0.2 0.0 0.3 0.0
1649
1650 18 19 20 21 22 23
1651 -1.04736 -0.61309 -0.18104 0.52659 1.06260 0.80333
1652 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
1653 -------- -------- -------- -------- -------- --------
1654 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
1655 0 C pz 0.0 0.0 3.5 0.0 0.0 0.0
1656 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
1657 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
1658 0 C dz2 0.2 0.0 0.0 0.0 2.0 0.0
1659 0 C dxz 0.0 0.0 2.0 0.0 0.0 0.0
1660 0 C dyz 0.0 0.0 0.7 0.0 0.0 0.0
1661 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
1662 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
1663 0 C f+1 0.1 0.0 0.0 0.0 1.2 0.0
1664 0 C f-1 0.0 0.1 0.0 0.1 0.4 0.0
1665 0 C f+3 0.0 1.2 0.0 2.3 0.0 0.0
1666 0 C f-3 0.2 0.0 0.0 0.0 3.0 0.0
1667 1 C s 0.4 0.0 0.0 0.0 0.8 0.0
1668 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
1669 1 C px 0.8 0.3 0.0 1.1 1.2 0.0
1670 1 C py 0.3 0.8 0.0 3.3 0.4 0.0
1671 1 C dz2 0.1 0.0 0.0 0.0 0.2 0.1
1672 1 C dxz 0.0 0.0 1.0 0.0 0.0 0.0
1673 1 C dyz 0.0 0.0 0.3 0.0 0.0 0.0
1674 1 C dx2y2 0.1 0.8 0.0 2.1 0.2 0.1
1675 1 C dxy 0.2 0.2 0.0 0.7 0.5 0.2
1676 1 C f+3 0.0 0.1 0.0 0.6 0.0 0.0
1677 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
1678 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
1679 2 C px 0.0 0.1 0.0 0.3 0.1 21.5
1680 2 C py 0.0 0.4 0.0 0.9 0.0 7.2
1681 2 C dz2 0.0 0.0 0.0 0.0 0.0 0.3
1682 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
1683 2 C dyz 0.0 0.0 2.4 0.0 0.0 0.0
1684 2 C dx2y2 0.0 0.3 0.0 1.4 0.0 0.2
1685 2 C dxy 0.0 0.1 0.0 0.5 0.0 0.7
1686 2 C f-3 0.0 0.0 0.0 0.0 0.0 0.1
1687 3 P s 0.0 0.0 0.0 0.0 0.0 4.7
1688 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
1689 3 P px 0.0 0.2 0.0 0.9 0.0 24.1
1690 3 P py 0.0 0.6 0.0 2.7 0.0 8.3
1691 3 P dz2 0.0 0.0 0.0 0.0 0.0 1.5
1692 3 P dxz 0.0 0.0 0.1 0.0 0.0 0.0
1693 3 P dx2y2 0.0 0.0 0.0 0.1 0.0 0.9
1694 3 P dxy 0.0 0.0 0.0 0.0 0.0 2.9
1695 3 P f+1 0.0 0.0 0.0 0.0 0.0 2.4
1696 3 P f-1 0.0 0.0 0.0 0.0 0.0 0.8
1697 3 P f-3 0.0 0.0 0.0 0.0 0.0 4.2
1698 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
1699 4 O pz 0.0 0.0 2.5 0.0 0.0 0.0
1700 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
1701 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
1702 4 O dz2 0.3 0.0 0.0 0.0 1.1 0.0
1703 4 O dxz 0.0 0.0 0.1 0.0 0.0 0.0
1704 4 O dx2y2 0.2 0.2 0.0 3.0 1.1 0.0
1705 4 O dxy 0.6 0.1 0.0 1.0 3.3 0.0
1706 4 O f+1 0.0 0.0 0.0 0.0 0.1 0.0
1707 4 O f+3 0.0 0.0 0.0 0.5 0.0 0.0
1708 4 O f-3 0.1 0.0 0.0 0.0 0.6 0.0
1709
1710 24 25 26 27 28 29
1711 1.87558 0.05995 0.15985 0.22547 0.27501 0.29593
1712 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
1713 -------- -------- -------- -------- -------- --------
1714 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
1715 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
1716 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
1717 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
1718 0 C dz2 2.2 0.0 0.0 0.6 0.3 0.0
1719 0 C dxz 0.0 2.2 0.0 0.0 0.0 0.7
1720 0 C dyz 0.0 0.8 0.0 0.0 0.0 0.2
1721 0 C dx2y2 3.1 0.0 2.7 0.3 0.1 0.0
1722 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
1723 0 C f0 0.0 0.3 0.0 0.0 0.0 1.4
1724 0 C f+1 0.6 0.0 0.0 0.0 0.0 0.0
1725 0 C f-1 0.2 0.0 0.0 0.0 0.0 0.0
1726 0 C f+2 0.0 0.1 0.0 0.0 0.0 0.5
1727 0 C f-2 0.0 0.3 0.0 0.0 0.0 1.7
1728 0 C f+3 0.0 0.0 0.5 0.0 0.0 0.0
1729 0 C f-3 4.1 0.0 0.0 0.0 0.0 0.0
1730 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
1731 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
1732 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
1733 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
1734 1 C dz2 0.1 0.0 0.0 1.1 0.0 0.0
1735 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
1736 1 C dyz 0.0 3.3 0.0 0.0 0.0 0.3
1737 1 C dx2y2 0.1 0.0 3.4 0.8 0.0 0.0
1738 1 C dxy 0.3 0.0 1.1 2.4 0.1 0.0
1739 1 C f0 0.0 0.0 0.0 0.0 0.0 0.8
1740 1 C f+2 0.0 0.0 0.0 0.0 0.0 0.3
1741 1 C f-2 0.0 0.0 0.0 0.0 0.0 1.0
1742 1 C f+3 0.0 0.0 1.3 0.0 0.0 0.0
1743 2 C s 0.0 0.0 0.0 4.4 0.8 0.0
1744 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
1745 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
1746 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
1747 2 C dz2 0.0 0.0 0.0 0.5 0.8 0.0
1748 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
1749 2 C dyz 0.0 0.0 0.0 0.0 0.0 2.4
1750 2 C dx2y2 0.0 0.0 1.2 0.4 0.6 0.0
1751 2 C dxy 0.0 0.0 0.4 1.2 1.8 0.0
1752 2 C f0 0.0 0.1 0.0 0.0 0.0 0.2
1753 2 C f-2 0.0 0.1 0.0 0.0 0.0 0.2
1754 2 C f+3 0.0 0.0 0.8 0.0 0.0 0.0
1755 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
1756 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
1757 3 P px 0.0 0.0 7.4 18.5 15.4 0.0
1758 3 P py 0.0 0.0 21.3 6.3 5.3 0.0
1759 3 P dz2 0.0 0.0 0.0 0.7 0.6 0.0
1760 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
1761 3 P dyz 0.0 2.3 0.0 0.0 0.0 4.5
1762 3 P dx2y2 0.0 0.0 16.6 0.5 0.5 0.0
1763 3 P dxy 0.0 0.0 5.2 1.7 1.6 0.0
1764 3 P f0 0.0 0.4 0.0 0.0 0.0 0.1
1765 3 P f+2 0.0 0.2 0.0 0.0 0.0 0.0
1766 3 P f-2 0.0 0.5 0.0 0.0 0.0 0.2
1767 3 P f+3 0.0 0.0 1.4 0.0 0.0 0.0
1768 3 P f-3 0.0 0.0 0.0 0.1 0.0 0.0
1769 4 O s 1.5 0.0 0.0 2.0 4.5 0.0
1770 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
1771 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
1772 4 O py 2.0 0.0 0.9 1.2 2.4 0.0
1773 4 O dz2 4.6 0.0 0.0 0.0 0.0 0.0
1774 4 O dxz 0.0 1.2 0.0 0.0 0.0 2.4
1775 4 O dyz 0.0 0.4 0.0 0.0 0.0 0.8
1776 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
1777 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
1778 4 O f+1 1.4 0.0 0.0 0.0 0.0 0.0
1779 4 O f-1 0.5 0.0 0.0 0.0 0.0 0.0
1780 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
1781
1782 30 31 32 33 34 35
1783 0.35759 0.38215 0.38376 0.41341 0.42229 0.42552
1784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1785 -------- -------- -------- -------- -------- --------
1786 0 C s 1.9 0.0 0.0 6.2 0.0 0.0
1787 0 C pz 0.0 42.9 0.0 0.0 0.0 26.3
1788 0 C px 0.2 0.0 11.7 25.6 5.6 0.0
1789 0 C py 0.1 0.0 34.5 8.4 17.3 0.0
1790 0 C dz2 0.2 0.0 0.0 0.0 0.0 0.0
1791 0 C dxz 0.0 0.4 0.0 0.0 0.0 0.3
1792 0 C dyz 0.0 0.1 0.0 0.0 0.0 0.1
1793 0 C dx2y2 0.1 0.0 0.4 0.0 0.3 0.0
1794 0 C dxy 0.3 0.0 0.1 0.1 0.1 0.0
1795 0 C f0 0.0 0.1 0.0 0.0 0.0 0.1
1796 0 C f+1 0.0 0.0 0.0 0.1 0.0 0.0
1797 0 C f-2 0.0 0.2 0.0 0.0 0.0 0.1
1798 0 C f+3 0.0 0.0 0.4 0.0 0.0 0.0
1799 0 C f-3 0.0 0.0 0.0 0.2 0.0 0.0
1800 1 C s 1.8 0.0 0.0 2.6 0.0 0.0
1801 1 C pz 0.0 25.2 0.0 0.0 0.0 2.2
1802 1 C px 4.2 0.0 6.4 1.8 0.1 0.0
1803 1 C py 1.4 0.0 19.0 0.6 0.3 0.0
1804 1 C dz2 0.1 0.0 0.0 4.2 0.0 0.0
1805 1 C dxz 0.0 0.3 0.0 0.0 0.0 0.6
1806 1 C dyz 0.0 0.1 0.0 0.0 0.0 0.2
1807 1 C dx2y2 0.0 0.0 0.2 3.0 0.0 0.0
1808 1 C dxy 0.1 0.0 0.1 9.3 0.0 0.0
1809 1 C f0 0.0 0.3 0.0 0.0 0.0 0.3
1810 1 C f+2 0.0 0.1 0.0 0.0 0.0 0.1
1811 1 C f-2 0.0 0.4 0.0 0.0 0.0 0.4
1812 1 C f+3 0.0 0.0 0.6 0.0 0.4 0.0
1813 2 C s 11.4 0.0 0.0 2.1 0.0 0.0
1814 2 C pz 0.0 12.6 0.0 0.0 0.0 6.1
1815 2 C px 0.4 0.0 2.9 8.0 1.2 0.0
1816 2 C py 0.1 0.0 8.5 2.7 3.7 0.0
1817 2 C dz2 2.6 0.0 0.0 0.5 0.0 0.0
1818 2 C dx2y2 1.6 0.0 0.0 0.6 1.2 0.0
1819 2 C dxy 5.0 0.0 0.0 1.6 0.4 0.0
1820 2 C f0 0.0 0.2 0.0 0.0 0.0 0.3
1821 2 C f+2 0.0 0.1 0.0 0.0 0.0 0.1
1822 2 C f-2 0.0 0.3 0.0 0.0 0.0 0.4
1823 2 C f+3 0.0 0.0 0.6 0.0 0.8 0.0
1824 2 C f-3 0.0 0.0 0.0 0.2 0.0 0.0
1825 3 P s 33.3 0.0 0.0 5.6 0.0 0.0
1826 3 P pz 0.0 14.0 0.0 0.0 0.0 54.4
1827 3 P px 25.6 0.0 3.0 5.7 17.1 0.0
1828 3 P py 8.7 0.0 8.8 2.2 49.4 0.0
1829 3 P dz2 0.1 0.0 0.0 0.0 0.0 0.0
1830 3 P dxz 0.0 0.0 0.0 0.0 0.0 2.0
1831 3 P dyz 0.0 0.0 0.0 0.0 0.0 0.7
1832 3 P dx2y2 0.0 0.0 0.0 0.2 0.1 0.0
1833 3 P dxy 0.1 0.0 0.0 0.7 0.0 0.0
1834 3 P f-3 0.2 0.0 0.0 0.0 0.0 0.0
1835 4 O s 0.0 0.0 0.0 2.9 0.0 0.0
1836 4 O pz 0.0 1.9 0.0 0.0 0.0 3.4
1837 4 O px 0.4 0.0 0.5 3.2 0.4 0.0
1838 4 O py 0.1 0.0 1.6 1.1 1.1 0.0
1839 4 O dxz 0.0 0.4 0.0 0.0 0.0 1.2
1840 4 O dyz 0.0 0.1 0.0 0.0 0.0 0.4
1841 4 O dx2y2 0.0 0.0 0.3 0.0 0.4 0.0
1842 4 O dxy 0.0 0.0 0.1 0.1 0.1 0.0
1843 4 O f+3 0.0 0.0 0.1 0.0 0.1 0.0
1844
1845 36 37 38 39 40 41
1846 0.43901 0.43908 0.49657 0.50348 0.52412 0.60914
1847 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1848 -------- -------- -------- -------- -------- --------
1849 0 C s 0.0 0.0 0.0 0.0 1.4 0.0
1850 0 C pz 0.0 0.0 0.0 11.4 0.0 3.7
1851 0 C px 0.0 0.0 2.5 0.0 0.4 0.0
1852 0 C py 0.0 0.0 7.3 0.0 0.1 0.0
1853 0 C dxz 0.0 0.0 0.0 0.1 0.0 1.7
1854 0 C dyz 0.0 0.0 0.0 0.0 0.0 0.6
1855 0 C dx2y2 0.0 0.0 0.1 0.0 0.2 0.0
1856 0 C dxy 0.0 0.0 0.0 0.0 0.6 0.0
1857 0 C f0 0.0 0.0 0.0 0.1 0.0 0.4
1858 0 C f+2 0.0 0.0 0.0 0.0 0.0 0.2
1859 0 C f-2 0.0 0.0 0.0 0.1 0.0 0.5
1860 1 C s 0.0 0.0 0.0 0.0 4.2 0.0
1861 1 C pz 0.0 0.0 0.0 17.2 0.0 24.5
1862 1 C px 0.0 0.0 4.0 0.0 14.3 0.0
1863 1 C py 0.0 0.0 11.7 0.0 4.9 0.0
1864 1 C dz2 0.2 0.0 0.0 0.0 0.1 0.0
1865 1 C dxz 0.0 0.1 0.0 1.3 0.0 1.5
1866 1 C dyz 0.0 0.3 0.0 0.5 0.0 0.5
1867 1 C dx2y2 0.0 0.0 3.6 0.0 0.1 0.0
1868 1 C dxy 0.2 0.0 1.2 0.0 0.3 0.0
1869 1 C f0 0.0 0.0 0.0 0.5 0.0 0.4
1870 1 C f+1 0.0 0.0 0.0 0.0 0.1 0.0
1871 1 C f+2 0.0 0.0 0.0 0.2 0.0 0.2
1872 1 C f-2 0.0 0.0 0.0 0.6 0.0 0.5
1873 1 C f+3 0.0 0.0 0.4 0.0 0.0 0.0
1874 1 C f-3 0.0 0.0 0.0 0.0 0.3 0.0
1875 2 C s 0.0 0.0 0.0 0.0 11.4 0.0
1876 2 C pz 0.0 0.0 0.0 38.6 0.0 10.5
1877 2 C px 0.0 0.0 8.7 0.0 0.6 0.0
1878 2 C py 0.0 0.0 25.7 0.0 0.2 0.0
1879 2 C dz2 5.5 0.0 0.0 0.0 2.3 0.0
1880 2 C dxz 0.0 1.8 0.0 0.1 0.0 0.5
1881 2 C dyz 0.0 5.4 0.0 0.0 0.0 0.2
1882 2 C dx2y2 0.4 0.0 1.3 0.0 1.4 0.0
1883 2 C dxy 1.3 0.0 0.4 0.0 4.4 0.0
1884 2 C f0 0.0 0.0 0.0 0.0 0.0 0.7
1885 2 C f+1 0.1 0.0 0.0 0.0 0.1 0.0
1886 2 C f+2 0.0 0.2 0.0 0.0 0.0 0.3
1887 2 C f-2 0.0 0.1 0.0 0.0 0.0 0.9
1888 2 C f-3 0.1 0.0 0.0 0.0 0.2 0.0
1889 3 P s 0.0 0.0 0.0 0.0 18.7 0.0
1890 3 P pz 0.0 0.0 0.0 18.1 0.0 2.3
1891 3 P px 0.1 0.0 2.8 0.0 4.9 0.0
1892 3 P py 0.0 0.0 8.0 0.0 1.7 0.0
1893 3 P dz2 68.2 0.0 0.0 0.0 5.9 0.0
1894 3 P dxz 0.0 23.4 0.0 2.7 0.0 28.2
1895 3 P dyz 0.0 68.6 0.0 0.9 0.0 9.6
1896 3 P dx2y2 5.7 0.0 7.0 0.0 3.8 0.0
1897 3 P dxy 17.9 0.0 2.3 0.0 11.8 0.0
1898 3 P f0 0.0 0.0 0.0 0.3 0.0 1.2
1899 3 P f+1 0.0 0.0 0.0 0.0 0.9 0.0
1900 3 P f-1 0.0 0.0 0.0 0.0 0.3 0.0
1901 3 P f+2 0.0 0.0 0.0 0.1 0.0 0.5
1902 3 P f-2 0.0 0.0 0.0 0.3 0.0 1.5
1903 3 P f+3 0.0 0.0 0.7 0.0 0.0 0.0
1904 3 P f-3 0.0 0.0 0.0 0.0 1.7 0.0
1905 4 O s 0.0 0.0 0.0 0.0 0.3 0.0
1906 4 O pz 0.0 0.0 0.0 6.7 0.0 7.2
1907 4 O px 0.0 0.0 2.9 0.0 1.6 0.0
1908 4 O py 0.0 0.0 8.6 0.0 0.6 0.0
1909 4 O dxz 0.0 0.0 0.0 0.0 0.0 1.3
1910 4 O dyz 0.0 0.0 0.0 0.0 0.0 0.4
1911 4 O dx2y2 0.0 0.0 0.5 0.0 0.0 0.0
1912 4 O dxy 0.0 0.0 0.2 0.0 0.0 0.0
1913
1914 42 43 44 45 46 47
1915 0.60996 0.65375 0.67288 0.68145 0.69073 0.70719
1916 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1917 -------- -------- -------- -------- -------- --------
1918 0 C s 0.0 0.0 2.9 0.0 1.7 0.0
1919 0 C pz 0.0 0.0 0.0 0.0 0.0 1.4
1920 0 C px 1.0 1.8 3.0 0.0 4.5 0.0
1921 0 C py 3.0 5.0 1.0 0.0 1.6 0.0
1922 0 C dz2 0.0 0.0 25.4 0.0 8.0 0.0
1923 0 C dxz 0.0 0.0 0.0 10.6 0.0 0.7
1924 0 C dyz 0.0 0.0 0.0 31.3 0.0 0.3
1925 0 C dx2y2 1.6 0.4 0.6 0.0 2.3 0.0
1926 0 C dxy 0.5 0.1 1.9 0.0 7.2 0.0
1927 0 C f+1 0.0 0.0 0.5 0.0 0.2 0.0
1928 0 C f-1 0.0 0.0 0.2 0.0 0.1 0.0
1929 0 C f+2 0.0 0.0 0.0 0.1 0.0 0.0
1930 0 C f+3 0.6 0.3 0.0 0.0 0.0 0.0
1931 0 C f-3 0.0 0.0 0.4 0.0 1.4 0.0
1932 1 C s 0.0 0.0 4.6 0.0 5.8 0.0
1933 1 C pz 0.0 0.0 0.0 0.0 0.0 17.8
1934 1 C px 5.7 1.6 4.7 0.0 6.1 0.0
1935 1 C py 16.7 4.9 1.5 0.0 2.0 0.0
1936 1 C dz2 0.0 0.0 6.6 0.0 31.8 0.0
1937 1 C dxz 0.0 0.0 0.0 10.6 0.0 1.1
1938 1 C dyz 0.0 0.0 0.0 31.6 0.0 0.3
1939 1 C dx2y2 2.3 2.6 6.0 0.0 0.3 0.0
1940 1 C dxy 0.7 0.9 18.5 0.0 0.9 0.0
1941 1 C f0 0.0 0.0 0.0 0.0 0.0 0.1
1942 1 C f+1 0.0 0.0 0.2 0.0 0.0 0.0
1943 1 C f-2 0.0 0.0 0.0 0.0 0.0 0.2
1944 1 C f+3 0.7 0.2 0.0 0.0 0.0 0.0
1945 1 C f-3 0.0 0.0 0.1 0.0 0.3 0.0
1946 2 C s 0.0 0.0 1.8 0.0 2.6 0.0
1947 2 C pz 0.0 0.0 0.0 0.0 0.0 34.3
1948 2 C px 2.0 8.5 1.9 0.0 2.4 0.0
1949 2 C py 5.9 25.1 0.6 0.0 0.8 0.0
1950 2 C dz2 0.0 0.0 9.6 0.0 0.9 0.0
1951 2 C dxz 0.0 0.0 0.0 2.9 0.0 2.2
1952 2 C dyz 0.0 0.0 0.0 8.4 0.0 0.8
1953 2 C dx2y2 1.2 3.8 0.1 0.0 2.6 0.0
1954 2 C dxy 0.4 1.3 0.4 0.0 7.9 0.0
1955 2 C f0 0.0 0.0 0.0 0.0 0.0 0.4
1956 2 C f+2 0.0 0.0 0.0 0.3 0.0 0.2
1957 2 C f-2 0.0 0.0 0.0 0.1 0.0 0.5
1958 2 C f+3 1.6 0.1 0.0 0.0 0.0 0.0
1959 2 C f-3 0.0 0.0 0.1 0.0 0.1 0.0
1960 3 P s 0.0 0.0 0.9 0.0 1.2 0.0
1961 3 P pz 0.0 0.0 0.0 0.0 0.0 1.9
1962 3 P px 1.1 1.0 0.3 0.0 0.3 0.0
1963 3 P py 3.2 2.9 0.1 0.0 0.1 0.0
1964 3 P dz2 0.0 0.0 1.4 0.0 1.0 0.0
1965 3 P dxz 0.0 0.0 0.0 0.6 0.0 15.0
1966 3 P dyz 0.0 0.0 0.0 1.5 0.0 5.2
1967 3 P dx2y2 32.9 7.2 0.1 0.0 0.1 0.0
1968 3 P dxy 10.5 2.3 0.2 0.0 0.4 0.0
1969 3 P f0 0.0 0.0 0.0 0.0 0.0 0.2
1970 3 P f+1 0.0 0.0 0.1 0.0 0.2 0.0
1971 3 P f-1 0.1 0.0 0.0 0.0 0.1 0.0
1972 3 P f+2 0.0 0.0 0.0 0.2 0.0 0.1
1973 3 P f-2 0.0 0.0 0.0 0.1 0.0 0.2
1974 3 P f+3 2.8 0.0 0.0 0.0 0.0 0.0
1975 4 O s 0.0 0.0 2.2 0.0 3.0 0.0
1976 4 O pz 0.0 0.0 0.0 0.0 0.0 16.9
1977 4 O px 1.0 7.2 0.5 0.0 0.7 0.0
1978 4 O py 3.0 21.3 0.2 0.0 0.3 0.0
1979 4 O dz2 0.0 0.0 0.5 0.0 0.9 0.0
1980 4 O dxz 0.0 0.0 0.0 0.3 0.0 0.0
1981 4 O dyz 0.0 0.0 0.0 1.0 0.0 0.0
1982 4 O dx2y2 0.8 1.3 0.2 0.0 0.0 0.0
1983 4 O dxy 0.3 0.4 0.5 0.0 0.2 0.0
1984 4 O f+3 0.1 0.0 0.0 0.0 0.0 0.0
1985
1986 48 49 50 51 52 53
1987 0.75565 0.82072 0.83338 0.83870 0.85270 0.85749
1988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1989 -------- -------- -------- -------- -------- --------
1990 0 C s 9.9 9.4 11.7 0.0 0.0 1.1
1991 0 C px 0.2 4.5 4.7 4.0 0.0 0.8
1992 0 C py 0.1 1.6 1.6 11.8 0.0 0.3
1993 0 C dz2 0.4 0.8 2.2 0.0 0.0 30.1
1994 0 C dxz 0.0 0.0 0.0 0.0 9.4 0.0
1995 0 C dyz 0.0 0.0 0.0 0.0 27.8 0.0
1996 0 C dx2y2 0.4 1.5 2.1 1.7 0.0 0.9
1997 0 C dxy 1.3 4.6 6.4 0.5 0.0 3.0
1998 0 C f+1 0.0 0.5 0.1 0.0 0.0 0.0
1999 0 C f-1 0.0 0.2 0.0 0.0 0.0 0.0
2000 0 C f+2 0.0 0.0 0.0 0.0 0.2 0.0
2001 0 C f-3 0.0 0.2 0.1 0.0 0.0 0.2
2002 1 C s 7.1 7.5 1.7 0.0 0.0 1.4
2003 1 C px 1.2 2.3 1.6 7.3 0.0 1.3
2004 1 C py 0.4 0.8 0.6 21.4 0.0 0.5
2005 1 C dz2 0.4 0.5 1.1 0.0 0.0 3.6
2006 1 C dxz 0.0 0.0 0.0 0.0 1.4 0.0
2007 1 C dyz 0.0 0.0 0.0 0.0 4.1 0.0
2008 1 C dx2y2 0.0 1.6 0.3 0.0 0.0 0.1
2009 1 C dxy 0.1 4.9 1.0 0.0 0.0 0.4
2010 1 C f+1 0.1 0.3 0.1 0.0 0.0 0.6
2011 1 C f-1 0.0 0.1 0.0 0.0 0.0 0.2
2012 1 C f+2 0.0 0.0 0.0 0.0 1.7 0.0
2013 1 C f-2 0.0 0.0 0.0 0.0 0.6 0.0
2014 1 C f+3 0.0 0.0 0.0 0.2 0.0 0.0
2015 1 C f-3 0.1 0.0 0.4 0.0 0.0 1.2
2016 2 C s 4.5 6.3 3.5 0.0 0.0 1.3
2017 2 C px 3.2 7.1 16.8 2.6 0.0 1.3
2018 2 C py 1.1 2.3 5.7 7.9 0.0 0.5
2019 2 C dz2 2.1 1.0 0.0 0.0 0.0 34.6
2020 2 C dxz 0.0 0.0 0.0 0.0 11.5 0.0
2021 2 C dyz 0.0 0.0 0.0 0.0 33.6 0.0
2022 2 C dx2y2 0.8 2.7 0.1 0.7 0.0 1.2
2023 2 C dxy 2.4 8.6 0.2 0.2 0.0 3.6
2024 2 C f+1 0.1 0.5 0.2 0.0 0.0 0.0
2025 2 C f-1 0.0 0.2 0.1 0.0 0.0 0.0
2026 2 C f+3 0.0 0.0 0.0 0.4 0.0 0.0
2027 2 C f-3 0.1 0.5 0.5 0.0 0.0 0.4
2028 3 P s 10.2 2.9 4.3 0.0 0.0 0.2
2029 3 P px 2.4 2.8 3.1 0.0 0.0 0.5
2030 3 P py 0.8 0.9 1.0 0.1 0.0 0.2
2031 3 P dz2 10.2 1.2 2.6 0.0 0.0 2.7
2032 3 P dxz 0.0 0.0 0.0 0.0 1.0 0.0
2033 3 P dyz 0.0 0.0 0.0 0.0 2.9 0.0
2034 3 P dx2y2 8.0 0.1 2.0 6.2 0.0 0.1
2035 3 P dxy 25.3 0.2 6.3 2.0 0.0 0.4
2036 3 P f+1 1.7 0.0 0.0 0.0 0.0 1.3
2037 3 P f-1 0.6 0.0 0.0 0.0 0.0 0.5
2038 3 P f+2 0.0 0.0 0.0 0.0 1.9 0.0
2039 3 P f-2 0.0 0.0 0.0 0.0 0.6 0.0
2040 3 P f-3 3.9 0.4 0.0 0.0 0.0 0.5
2041 4 O s 0.0 2.1 5.2 0.0 0.0 1.3
2042 4 O px 0.2 13.2 8.4 6.9 0.0 1.1
2043 4 O py 0.0 4.6 2.7 20.3 0.0 0.3
2044 4 O dz2 0.1 1.0 0.5 0.0 0.0 1.9
2045 4 O dxz 0.0 0.0 0.0 0.0 0.8 0.0
2046 4 O dyz 0.0 0.0 0.0 0.0 2.2 0.0
2047 4 O dx2y2 0.1 0.0 0.2 4.1 0.0 0.1
2048 4 O dxy 0.4 0.1 0.6 1.4 0.0 0.3
2049 4 O f-3 0.0 0.0 0.1 0.0 0.0 0.0
2050
2051 54 55 56 57 58 59
2052 0.89808 0.99330 1.09507 1.14398 1.14913 1.15733
2053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2054 -------- -------- -------- -------- -------- --------
2055 0 C s 0.0 21.3 0.0 0.1 0.0 0.0
2056 0 C pz 12.8 0.0 0.0 0.0 0.0 2.1
2057 0 C px 0.0 1.2 0.1 0.1 0.0 0.0
2058 0 C py 0.0 0.4 0.4 0.0 0.0 0.0
2059 0 C dz2 0.0 0.4 0.0 7.7 0.0 0.0
2060 0 C dxz 4.5 0.0 0.0 0.0 3.0 13.5
2061 0 C dyz 1.5 0.0 0.0 0.0 8.0 4.8
2062 0 C dx2y2 0.0 0.5 20.4 0.3 0.0 0.0
2063 0 C dxy 0.0 1.4 6.7 1.0 0.0 0.0
2064 0 C f0 0.2 0.0 0.0 0.0 0.0 0.5
2065 0 C f+1 0.0 0.5 0.0 1.1 0.0 0.0
2066 0 C f-1 0.0 0.2 0.0 0.4 0.0 0.0
2067 0 C f+2 0.1 0.0 0.0 0.0 2.2 0.2
2068 0 C f-2 0.3 0.0 0.0 0.0 0.7 0.6
2069 0 C f-3 0.0 0.9 0.0 1.3 0.0 0.0
2070 1 C s 0.0 18.4 0.0 1.0 0.0 0.0
2071 1 C pz 14.0 0.0 0.0 0.0 0.0 2.4
2072 1 C px 0.0 11.9 0.9 0.3 0.0 0.0
2073 1 C py 0.0 4.0 2.7 0.1 0.0 0.0
2074 1 C dz2 0.0 1.5 0.0 27.1 0.0 0.0
2075 1 C dxz 0.7 0.0 0.0 0.0 11.1 13.4
2076 1 C dyz 0.2 0.0 0.0 0.0 31.4 5.1
2077 1 C dx2y2 0.0 0.8 15.0 3.2 0.0 0.0
2078 1 C dxy 0.0 2.3 4.9 9.5 0.0 0.0
2079 1 C f+1 0.0 0.4 0.0 0.0 0.0 0.0
2080 1 C f-1 0.0 0.1 0.0 0.0 0.0 0.0
2081 1 C f+3 0.0 0.0 0.9 0.0 0.0 0.0
2082 1 C f-3 0.0 0.5 0.0 0.1 0.0 0.0
2083 2 C s 0.0 2.6 0.0 2.6 0.0 0.0
2084 2 C pz 1.9 0.0 0.0 0.0 0.0 4.3
2085 2 C px 0.0 6.5 1.1 0.1 0.0 0.0
2086 2 C py 0.0 2.2 3.2 0.0 0.0 0.0
2087 2 C dz2 0.0 0.2 0.0 19.3 0.0 0.0
2088 2 C dxz 1.7 0.0 0.0 0.0 6.5 14.1
2089 2 C dyz 0.6 0.0 0.0 0.0 18.0 5.2
2090 2 C dx2y2 0.0 0.7 13.2 1.1 0.0 0.0
2091 2 C dxy 0.0 2.2 4.2 3.4 0.0 0.0
2092 2 C f0 0.0 0.0 0.0 0.0 0.0 0.3
2093 2 C f+1 0.0 0.3 0.0 0.4 0.0 0.0
2094 2 C f-1 0.0 0.1 0.1 0.2 0.0 0.0
2095 2 C f+2 0.0 0.0 0.0 0.0 1.6 0.1
2096 2 C f-2 0.0 0.0 0.0 0.0 0.5 0.3
2097 2 C f+3 0.0 0.0 1.7 0.0 0.0 0.0
2098 2 C f-3 0.0 0.7 0.0 1.7 0.0 0.0
2099 3 P s 0.0 4.6 0.0 0.1 0.0 0.0
2100 3 P pz 0.1 0.0 0.0 0.0 0.0 2.4
2101 3 P px 0.0 1.2 0.4 0.0 0.0 0.0
2102 3 P py 0.0 0.4 1.1 0.0 0.0 0.0
2103 3 P dz2 0.0 0.8 0.0 1.1 0.0 0.0
2104 3 P dxz 1.9 0.0 0.0 0.0 0.4 3.5
2105 3 P dyz 0.6 0.0 0.0 0.0 1.1 1.1
2106 3 P dx2y2 0.0 0.7 3.9 0.1 0.0 0.0
2107 3 P dxy 0.0 2.3 1.2 0.3 0.0 0.0
2108 3 P f0 0.1 0.0 0.0 0.0 0.0 5.1
2109 3 P f+1 0.0 1.4 0.2 4.8 0.0 0.0
2110 3 P f-1 0.0 0.5 0.5 1.6 0.0 0.0
2111 3 P f+2 0.0 0.0 0.0 0.0 7.2 2.0
2112 3 P f-2 0.1 0.0 0.0 0.0 2.4 6.0
2113 3 P f+3 0.0 0.0 9.1 0.0 0.0 0.0
2114 3 P f-3 0.0 4.0 0.0 2.6 0.0 0.0
2115 4 O s 0.0 0.1 0.0 0.7 0.0 0.0
2116 4 O pz 51.7 0.0 0.0 0.0 0.0 8.3
2117 4 O px 0.0 0.3 0.4 0.5 0.0 0.0
2118 4 O py 0.0 0.1 1.1 0.2 0.0 0.0
2119 4 O dz2 0.0 0.3 0.0 4.9 0.0 0.0
2120 4 O dxz 4.8 0.0 0.0 0.0 1.3 3.4
2121 4 O dyz 1.6 0.0 0.0 0.0 4.2 1.1
2122 4 O dx2y2 0.0 0.3 4.9 0.2 0.0 0.0
2123 4 O dxy 0.0 0.9 1.6 0.6 0.0 0.0
2124
2125 60 61 62 63 64 65
2126 1.20747 1.35014 1.35806 1.44050 1.46369 1.46376
2127 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2128 -------- -------- -------- -------- -------- --------
2129 0 C s 4.7 0.0 0.0 4.4 0.0 0.0
2130 0 C pz 0.0 0.0 0.2 0.0 0.0 0.0
2131 0 C px 1.1 0.2 0.0 5.3 0.0 0.0
2132 0 C py 0.4 0.5 0.0 1.8 0.0 0.0
2133 0 C dz2 2.0 0.0 0.0 0.1 0.0 0.0
2134 0 C dxz 0.0 0.0 9.0 0.0 0.0 0.0
2135 0 C dyz 0.0 0.0 3.1 0.0 0.0 0.0
2136 0 C dx2y2 0.3 7.2 0.0 0.0 0.0 0.0
2137 0 C dxy 1.0 2.4 0.0 0.1 0.0 0.0
2138 0 C f0 0.0 0.0 0.1 0.0 0.0 0.0
2139 0 C f+1 0.0 0.0 0.0 1.0 0.0 0.0
2140 0 C f-1 0.0 0.1 0.0 0.3 0.0 0.0
2141 0 C f-2 0.0 0.0 0.1 0.0 0.0 0.0
2142 0 C f+3 0.0 1.1 0.0 0.0 0.0 0.0
2143 0 C f-3 0.3 0.0 0.0 2.6 0.0 0.0
2144 1 C s 4.1 0.0 0.0 11.5 0.0 0.1
2145 1 C pz 0.0 0.0 7.1 0.0 0.0 0.0
2146 1 C px 10.9 2.4 0.0 6.6 0.0 0.1
2147 1 C py 3.7 7.0 0.0 2.3 0.0 0.0
2148 1 C dz2 4.1 0.0 0.0 0.7 0.0 0.0
2149 1 C dxz 0.0 0.0 2.3 0.0 0.0 0.0
2150 1 C dyz 0.0 0.0 0.8 0.0 0.0 0.0
2151 1 C dx2y2 0.2 0.7 0.0 0.5 0.0 0.0
2152 1 C dxy 0.8 0.2 0.0 1.5 0.0 0.0
2153 1 C f0 0.0 0.0 1.1 0.0 0.0 0.0
2154 1 C f+1 0.4 0.1 0.0 0.5 0.0 0.0
2155 1 C f-1 0.2 0.2 0.0 0.2 0.0 0.0
2156 1 C f+2 0.0 0.0 0.5 0.0 0.0 0.0
2157 1 C f-2 0.0 0.0 1.4 0.0 0.0 0.0
2158 1 C f+3 0.0 3.5 0.0 0.0 0.0 0.0
2159 1 C f-3 1.0 0.0 0.0 0.9 0.0 0.0
2160 2 C s 32.1 0.0 0.0 2.3 0.0 0.0
2161 2 C pz 0.0 0.0 4.3 0.0 0.0 0.0
2162 2 C px 3.0 0.8 0.0 1.3 0.0 0.0
2163 2 C py 1.0 2.5 0.0 0.4 0.0 0.0
2164 2 C dz2 1.2 0.0 0.0 1.1 0.0 0.1
2165 2 C dxz 0.0 0.0 7.4 0.0 0.0 0.0
2166 2 C dyz 0.0 0.0 2.5 0.0 0.0 0.0
2167 2 C dx2y2 1.9 10.8 0.0 0.8 0.0 0.0
2168 2 C dxy 6.2 3.4 0.0 2.5 0.0 0.0
2169 2 C f0 0.0 0.0 1.5 0.0 0.0 0.0
2170 2 C f+1 2.1 0.1 0.0 0.0 0.0 0.1
2171 2 C f-1 0.7 0.2 0.0 0.0 0.0 0.0
2172 2 C f+2 0.0 0.0 0.6 0.0 0.2 0.0
2173 2 C f-2 0.0 0.0 1.8 0.0 0.1 0.0
2174 2 C f+3 0.0 3.1 0.0 0.0 0.0 0.0
2175 2 C f-3 2.3 0.0 0.0 0.0 0.0 0.1
2176 3 P s 1.8 0.0 0.0 1.0 0.0 0.0
2177 3 P pz 0.0 0.0 1.0 0.0 0.0 0.0
2178 3 P px 0.6 0.5 0.0 0.4 0.0 0.0
2179 3 P py 0.2 1.4 0.0 0.1 0.0 0.0
2180 3 P dz2 1.2 0.0 0.0 1.4 0.0 74.1
2181 3 P dxz 0.0 0.0 26.4 0.0 24.6 0.0
2182 3 P dyz 0.0 0.0 9.0 0.0 72.2 0.0
2183 3 P dx2y2 0.7 23.4 0.0 0.2 0.0 5.3
2184 3 P dxy 2.0 7.5 0.0 0.6 0.0 16.6
2185 3 P f0 0.0 0.0 5.1 0.0 0.0 0.0
2186 3 P f+1 0.0 0.3 0.0 0.4 0.0 1.5
2187 3 P f-1 0.0 0.9 0.0 0.1 0.0 0.5
2188 3 P f+2 0.0 0.0 1.9 0.0 2.2 0.0
2189 3 P f-2 0.0 0.0 6.0 0.0 0.7 0.0
2190 3 P f+3 0.0 15.7 0.0 0.0 0.0 0.0
2191 3 P f-3 1.9 0.0 0.0 1.9 0.0 0.9
2192 4 O s 2.4 0.0 0.0 38.1 0.0 0.4
2193 4 O pz 0.0 0.0 2.2 0.0 0.0 0.0
2194 4 O px 2.3 0.1 0.0 4.6 0.0 0.0
2195 4 O py 0.8 0.4 0.0 1.6 0.0 0.0
2196 4 O dz2 0.2 0.0 0.0 0.0 0.0 0.0
2197 4 O dxz 0.0 0.0 3.4 0.0 0.0 0.0
2198 4 O dyz 0.0 0.0 1.1 0.0 0.0 0.0
2199 4 O dx2y2 0.0 2.5 0.0 0.2 0.0 0.0
2200 4 O dxy 0.1 0.8 0.0 0.6 0.0 0.0
2201
2202 66 67 68 69 70 71
2203 1.56431 1.58430 1.58434 1.60102 1.60871 1.62127
2204 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2205 -------- -------- -------- -------- -------- --------
2206 0 C s 0.5 0.0 0.0 0.0 1.6 0.0
2207 0 C pz 0.0 0.0 0.0 0.0 0.0 9.3
2208 0 C px 4.1 0.0 0.0 3.3 6.1 0.0
2209 0 C py 1.4 0.0 0.0 9.8 2.0 0.0
2210 0 C dz2 0.1 0.0 0.0 0.0 0.1 0.0
2211 0 C dxz 0.0 0.0 0.0 0.0 0.0 12.1
2212 0 C dyz 0.0 0.0 0.0 0.0 0.0 4.1
2213 0 C dx2y2 0.6 0.0 0.0 8.4 0.8 0.0
2214 0 C dxy 1.9 0.0 0.0 2.6 2.6 0.0
2215 0 C f0 0.0 0.0 0.0 0.0 0.0 0.4
2216 0 C f+1 0.4 0.0 0.0 0.0 1.3 0.0
2217 0 C f-1 0.1 0.0 0.0 0.1 0.4 0.0
2218 0 C f+2 0.0 0.0 0.0 0.0 0.0 0.2
2219 0 C f-2 0.0 0.0 0.0 0.0 0.0 0.5
2220 0 C f+3 0.0 0.0 0.0 1.9 0.0 0.0
2221 0 C f-3 2.4 0.0 0.0 0.0 6.3 0.0
2222 1 C s 2.0 0.0 0.0 0.0 2.2 0.0
2223 1 C pz 0.0 0.0 0.0 0.0 0.0 6.4
2224 1 C px 2.8 0.0 0.0 1.7 9.8 0.0
2225 1 C py 1.0 0.0 0.0 4.7 3.4 0.0
2226 1 C dz2 1.0 0.0 0.0 0.0 1.1 0.0
2227 1 C dxz 0.0 0.0 0.0 0.0 0.0 10.7
2228 1 C dyz 0.0 0.0 0.0 0.0 0.0 3.6
2229 1 C dx2y2 0.2 0.0 0.0 13.2 0.3 0.0
2230 1 C dxy 0.6 0.0 0.0 4.2 1.0 0.0
2231 1 C f0 0.0 0.0 0.0 0.0 0.0 0.8
2232 1 C f+1 0.5 0.0 0.0 0.0 1.6 0.0
2233 1 C f-1 0.2 0.0 0.0 0.1 0.6 0.0
2234 1 C f+2 0.0 0.0 0.0 0.0 0.0 0.3
2235 1 C f-2 0.0 0.0 0.0 0.0 0.0 1.0
2236 1 C f+3 0.0 0.0 0.0 2.0 0.0 0.0
2237 1 C f-3 0.4 0.0 0.0 0.0 1.7 0.0
2238 2 C s 1.6 0.0 0.0 0.0 1.5 0.0
2239 2 C pz 0.0 0.0 0.0 0.0 0.0 4.6
2240 2 C px 0.3 0.0 0.0 1.4 2.8 0.0
2241 2 C py 0.1 0.0 0.0 4.2 1.0 0.0
2242 2 C dz2 0.7 0.0 0.0 0.0 0.7 0.0
2243 2 C dxz 0.0 0.0 0.0 0.0 0.0 3.2
2244 2 C dyz 0.0 0.0 0.0 0.0 0.0 1.1
2245 2 C dx2y2 0.6 0.0 0.0 2.8 0.2 0.0
2246 2 C dxy 1.8 0.0 0.0 0.9 0.7 0.0
2247 2 C f0 0.0 0.3 0.0 0.0 0.0 0.0
2248 2 C f+1 0.8 0.0 0.1 0.0 0.0 0.0
2249 2 C f-1 0.3 0.0 0.3 0.0 0.0 0.0
2250 2 C f-2 0.0 0.1 0.0 0.0 0.0 0.1
2251 2 C f+3 0.0 0.0 0.0 0.3 0.0 0.0
2252 2 C f-3 0.8 0.0 0.0 0.0 0.8 0.0
2253 3 P s 1.1 0.0 0.0 0.0 1.5 0.0
2254 3 P pz 0.0 0.0 0.0 0.0 0.0 0.2
2255 3 P px 1.0 0.0 0.0 0.1 1.6 0.0
2256 3 P py 0.3 0.0 0.0 0.2 0.5 0.0
2257 3 P dz2 9.7 0.0 0.0 0.0 8.3 0.0
2258 3 P dxz 0.0 0.0 0.0 0.0 0.0 20.0
2259 3 P dyz 0.0 0.0 0.0 0.0 0.0 6.9
2260 3 P dx2y2 9.8 0.0 0.1 23.5 5.5 0.0
2261 3 P dxy 31.1 0.0 0.0 7.5 16.8 0.0
2262 3 P f0 0.0 62.5 0.0 0.0 0.0 0.3
2263 3 P f+1 0.5 0.0 23.7 0.0 2.2 0.0
2264 3 P f-1 0.2 0.0 69.6 0.0 0.8 0.0
2265 3 P f+2 0.0 8.9 0.0 0.0 0.0 0.2
2266 3 P f-2 0.0 28.0 0.0 0.0 0.0 0.8
2267 3 P f+3 0.0 0.0 6.0 1.0 0.0 0.0
2268 4 O s 10.0 0.0 0.0 0.0 2.8 0.0
2269 4 O pz 0.0 0.0 0.0 0.0 0.0 6.7
2270 4 O px 4.8 0.0 0.0 0.6 4.1 0.0
2271 4 O py 1.6 0.0 0.0 1.6 1.4 0.0
2272 4 O dz2 0.6 0.0 0.0 0.0 1.1 0.0
2273 4 O dxz 0.0 0.0 0.0 0.0 0.0 4.5
2274 4 O dyz 0.0 0.0 0.0 0.0 0.0 1.6
2275 4 O dx2y2 0.5 0.0 0.0 2.6 0.7 0.0
2276 4 O dxy 1.7 0.0 0.0 0.8 2.1 0.0
2277 4 O f0 0.0 0.0 0.0 0.0 0.0 0.1
2278 4 O f-2 0.0 0.0 0.0 0.0 0.0 0.1
2279 4 O f+3 0.0 0.0 0.0 0.3 0.0 0.0
2280
2281 72 73 74 75 76 77
2282 1.70151 1.70597 1.83312 1.84251 1.84745 1.85756
2283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2284 -------- -------- -------- -------- -------- --------
2285 0 C s 0.0 0.5 3.1 0.0 0.0 0.0
2286 0 C pz 0.0 0.0 0.0 0.0 12.9 0.0
2287 0 C px 0.0 0.7 0.3 0.0 0.0 3.3
2288 0 C py 0.0 0.2 0.1 0.0 0.0 9.5
2289 0 C dz2 0.0 0.1 2.2 0.0 0.0 0.0
2290 0 C dxz 0.1 0.0 0.0 1.8 1.5 0.0
2291 0 C dyz 0.2 0.0 0.0 5.7 0.4 0.0
2292 0 C dx2y2 0.0 0.0 1.6 0.0 0.0 1.2
2293 0 C dxy 0.0 0.0 4.7 0.0 0.0 0.4
2294 0 C f+1 0.0 2.1 1.0 0.0 0.0 0.0
2295 0 C f-1 0.0 0.7 0.3 0.0 0.0 0.0
2296 0 C f+2 1.9 0.0 0.0 2.3 0.0 0.0
2297 0 C f-2 0.6 0.0 0.0 0.7 0.1 0.0
2298 0 C f-3 0.0 0.0 0.8 0.0 0.0 0.0
2299 1 C s 0.0 0.4 0.3 0.0 0.0 0.0
2300 1 C pz 0.0 0.0 0.0 0.0 0.8 0.0
2301 1 C px 0.0 0.9 1.8 0.0 0.0 0.2
2302 1 C py 0.0 0.3 0.6 0.0 0.0 0.7
2303 1 C dz2 0.0 1.2 2.5 0.0 0.0 0.0
2304 1 C dxz 0.2 0.0 0.0 1.6 13.1 0.0
2305 1 C dyz 0.5 0.0 0.0 3.5 4.9 0.0
2306 1 C dx2y2 0.0 0.0 0.4 0.0 0.0 13.3
2307 1 C dxy 0.0 0.0 1.6 0.0 0.0 4.1
2308 1 C f0 0.0 0.0 0.0 0.0 0.2 0.0
2309 1 C f+1 0.0 0.1 0.6 0.0 0.0 0.0
2310 1 C f-1 0.0 0.0 0.2 0.0 0.0 0.0
2311 1 C f+2 1.3 0.0 0.0 0.1 0.1 0.0
2312 1 C f-2 0.4 0.0 0.0 0.1 0.2 0.0
2313 1 C f+3 0.0 0.0 0.0 0.0 0.0 0.5
2314 1 C f-3 0.0 2.1 2.8 0.0 0.0 0.0
2315 2 C s 0.0 0.4 2.5 0.0 0.0 0.0
2316 2 C pz 0.0 0.0 0.0 0.0 12.8 0.0
2317 2 C px 0.0 0.2 0.5 0.0 0.0 3.2
2318 2 C py 0.0 0.1 0.2 0.0 0.0 9.4
2319 2 C dz2 0.0 3.2 5.2 0.0 0.0 0.0
2320 2 C dxz 1.6 0.0 0.0 0.8 3.4 0.0
2321 2 C dyz 4.5 0.0 0.0 2.9 1.0 0.0
2322 2 C dx2y2 0.0 0.8 0.0 0.0 0.0 3.6
2323 2 C dxy 0.0 2.7 0.1 0.0 0.0 1.2
2324 2 C f0 0.0 0.0 0.0 0.0 0.2 0.0
2325 2 C f+1 0.0 1.2 0.0 0.0 0.0 0.0
2326 2 C f-1 0.0 0.4 0.0 0.0 0.0 0.0
2327 2 C f+2 2.3 0.0 0.0 0.0 0.1 0.0
2328 2 C f-2 0.7 0.0 0.0 0.0 0.2 0.0
2329 2 C f+3 0.0 0.0 0.0 0.0 0.0 0.4
2330 2 C f-3 0.0 1.2 0.0 0.0 0.0 0.0
2331 3 P s 0.0 0.1 0.3 0.0 0.0 0.0
2332 3 P pz 0.0 0.0 0.0 0.0 0.8 0.0
2333 3 P px 0.0 0.0 0.3 0.0 0.0 0.2
2334 3 P py 0.0 0.0 0.1 0.0 0.0 0.6
2335 3 P dz2 0.0 1.6 0.2 0.0 0.0 0.0
2336 3 P dxz 0.7 0.0 0.0 0.0 21.6 0.0
2337 3 P dyz 1.9 0.0 0.0 0.5 7.2 0.0
2338 3 P dx2y2 0.0 0.2 0.2 0.0 0.0 22.5
2339 3 P dxy 0.0 0.8 0.3 0.0 0.0 7.2
2340 3 P f0 0.0 0.0 0.0 0.0 6.0 0.0
2341 3 P f+1 0.0 29.5 3.5 0.0 0.0 0.3
2342 3 P f-1 0.0 10.1 1.2 0.0 0.0 0.7
2343 3 P f+2 51.3 0.0 0.0 9.3 2.9 0.0
2344 3 P f-2 16.3 0.0 0.0 3.5 7.7 0.0
2345 3 P f+3 0.0 0.0 0.0 0.0 0.0 15.7
2346 3 P f-3 0.0 25.0 8.5 0.0 0.0 0.0
2347 4 O s 0.0 0.2 0.2 0.0 0.0 0.0
2348 4 O pz 0.0 0.0 0.0 0.0 0.5 0.0
2349 4 O px 0.0 0.4 0.2 0.0 0.0 0.1
2350 4 O py 0.0 0.1 0.1 0.0 0.0 0.3
2351 4 O dz2 0.0 11.4 44.6 0.0 0.0 0.0
2352 4 O dxz 3.9 0.0 0.0 16.7 1.0 0.0
2353 4 O dyz 11.5 0.0 0.0 50.4 0.1 0.0
2354 4 O dx2y2 0.0 0.2 1.7 0.0 0.0 0.6
2355 4 O dxy 0.0 0.7 5.3 0.0 0.0 0.2
2356 4 O f0 0.0 0.0 0.0 0.0 0.1 0.0
2357 4 O f-2 0.0 0.0 0.0 0.0 0.2 0.0
2358 4 O f+3 0.0 0.0 0.0 0.0 0.0 0.4
2359
2360 78 79 80 81 82 83
2361 1.87959 2.02613 2.03496 2.09150 2.19125 2.19606
2362 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2363 -------- -------- -------- -------- -------- --------
2364 0 C s 6.8 0.0 0.0 3.7 0.0 0.0
2365 0 C pz 0.0 8.4 0.0 0.0 14.6 0.0
2366 0 C px 3.5 0.0 2.2 1.6 0.0 3.5
2367 0 C py 1.3 0.0 6.5 0.5 0.0 10.4
2368 0 C dz2 5.8 0.0 0.0 1.1 0.0 0.0
2369 0 C dxz 0.0 0.1 0.0 0.0 2.5 0.0
2370 0 C dyz 0.0 0.0 0.0 0.0 0.8 0.0
2371 0 C dx2y2 1.5 0.0 0.1 0.7 0.0 2.5
2372 0 C dxy 4.9 0.0 0.0 2.1 0.0 0.8
2373 0 C f0 0.0 0.4 0.0 0.0 0.1 0.0
2374 0 C f+1 2.4 0.0 0.0 0.4 0.0 0.0
2375 0 C f-1 0.8 0.0 0.1 0.1 0.0 0.0
2376 0 C f+2 0.0 0.1 0.0 0.0 0.0 0.0
2377 0 C f-2 0.0 0.5 0.0 0.0 0.1 0.0
2378 0 C f+3 0.0 0.0 1.0 0.0 0.0 0.2
2379 0 C f-3 1.3 0.0 0.0 0.2 0.0 0.0
2380 1 C s 1.1 0.0 0.0 0.8 0.0 0.0
2381 1 C pz 0.0 7.3 0.0 0.0 22.8 0.0
2382 1 C px 4.2 0.0 1.9 0.6 0.0 5.7
2383 1 C py 1.4 0.0 5.7 0.2 0.0 16.8
2384 1 C dz2 0.1 0.0 0.0 1.1 0.0 0.0
2385 1 C dxz 0.0 1.3 0.0 0.0 0.1 0.0
2386 1 C dyz 0.0 0.4 0.0 0.0 0.0 0.0
2387 1 C dx2y2 0.3 0.0 1.3 0.5 0.0 0.1
2388 1 C dxy 1.3 0.0 0.4 1.5 0.0 0.0
2389 1 C f0 0.0 0.0 0.0 0.0 1.0 0.0
2390 1 C f+1 3.2 0.0 0.0 0.9 0.0 0.0
2391 1 C f-1 1.1 0.0 0.0 0.3 0.0 0.1
2392 1 C f+2 0.0 0.0 0.0 0.0 0.4 0.0
2393 1 C f-2 0.0 0.0 0.0 0.0 1.1 0.0
2394 1 C f+3 0.0 0.0 0.0 0.0 0.0 2.3
2395 1 C f-3 5.3 0.0 0.0 1.5 0.0 0.0
2396 2 C s 4.5 0.0 0.0 5.8 0.0 0.0
2397 2 C pz 0.0 0.7 0.0 0.0 19.4 0.0
2398 2 C px 4.2 0.0 0.2 7.5 0.0 4.9
2399 2 C py 1.4 0.0 0.6 2.5 0.0 14.4
2400 2 C dz2 0.0 0.0 0.0 1.2 0.0 0.0
2401 2 C dxz 0.0 12.8 0.0 0.0 0.1 0.0
2402 2 C dyz 0.0 4.4 0.0 0.0 0.0 0.0
2403 2 C dx2y2 0.5 0.0 12.7 1.2 0.0 0.0
2404 2 C dxy 1.4 0.0 4.0 3.7 0.0 0.0
2405 2 C f0 0.0 0.3 0.0 0.0 0.5 0.0
2406 2 C f+1 0.4 0.0 0.0 1.3 0.0 0.0
2407 2 C f-1 0.1 0.0 0.0 0.4 0.0 0.1
2408 2 C f+2 0.0 0.1 0.0 0.0 0.2 0.0
2409 2 C f-2 0.0 0.4 0.0 0.0 0.6 0.0
2410 2 C f+3 0.0 0.0 0.8 0.0 0.0 1.2
2411 2 C f-3 1.3 0.0 0.0 2.7 0.0 0.0
2412 3 P s 0.3 0.0 0.0 2.5 0.0 0.0
2413 3 P pz 0.0 27.9 0.0 0.0 28.0 0.0
2414 3 P px 1.9 0.0 6.9 1.3 0.0 7.2
2415 3 P py 0.7 0.0 20.3 0.5 0.0 21.1
2416 3 P dz2 0.2 0.0 0.0 1.1 0.0 0.0
2417 3 P dxz 0.0 2.0 0.0 0.0 0.0 0.0
2418 3 P dyz 0.0 0.7 0.0 0.0 0.0 0.0
2419 3 P dx2y2 0.1 0.0 2.0 0.8 0.0 0.0
2420 3 P dxy 0.3 0.0 0.6 2.4 0.0 0.0
2421 3 P f0 0.0 11.6 0.0 0.0 0.0 0.0
2422 3 P f+1 8.3 0.0 0.5 7.9 0.0 0.0
2423 3 P f-1 2.9 0.0 1.4 2.7 0.0 0.0
2424 3 P f+2 0.0 4.9 0.0 0.0 0.0 0.0
2425 3 P f-2 0.0 15.4 0.0 0.0 0.0 0.0
2426 3 P f+3 0.0 0.0 30.4 0.0 0.0 0.0
2427 3 P f-3 8.9 0.0 0.0 20.3 0.0 0.0
2428 4 O s 2.9 0.0 0.0 5.9 0.0 0.0
2429 4 O pz 0.0 0.1 0.0 0.0 0.6 0.0
2430 4 O px 1.6 0.0 0.0 5.2 0.0 0.2
2431 4 O py 0.6 0.0 0.1 1.8 0.0 0.5
2432 4 O dz2 9.7 0.0 0.0 2.9 0.0 0.0
2433 4 O dxz 0.0 0.1 0.0 0.0 5.2 0.0
2434 4 O dyz 0.0 0.0 0.0 0.0 1.8 0.0
2435 4 O dx2y2 0.4 0.0 0.1 0.2 0.0 5.8
2436 4 O dxy 1.1 0.0 0.0 0.5 0.0 1.9
2437 4 O f+3 0.0 0.0 0.0 0.0 0.0 0.1
2438
2439 84 85 86 87 88 89
2440 2.22185 2.31517 2.31807 2.45209 2.48205 2.50703
2441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2442 -------- -------- -------- -------- -------- --------
2443 0 C s 11.3 0.0 0.0 1.3 2.5 0.0
2444 0 C pz 0.0 21.2 0.0 0.0 0.0 2.2
2445 0 C px 0.7 0.0 5.3 0.7 0.0 0.0
2446 0 C py 0.2 0.0 15.6 0.3 0.0 0.0
2447 0 C dz2 3.5 0.0 0.0 0.4 1.8 0.0
2448 0 C dxz 0.0 8.4 0.0 0.0 0.0 0.0
2449 0 C dyz 0.0 2.8 0.0 0.0 0.0 0.0
2450 0 C dx2y2 2.7 0.0 8.1 0.4 1.3 0.0
2451 0 C dxy 8.4 0.0 2.6 1.1 4.1 0.0
2452 0 C f0 0.0 5.1 0.0 0.0 0.0 0.1
2453 0 C f+1 0.0 0.0 0.2 0.7 0.0 0.0
2454 0 C f-1 0.0 0.0 0.6 0.2 0.0 0.0
2455 0 C f+2 0.0 2.0 0.0 0.0 0.0 0.0
2456 0 C f-2 0.0 6.3 0.0 0.0 0.0 0.1
2457 0 C f+3 0.0 0.0 12.0 0.0 0.0 0.0
2458 0 C f-3 0.0 0.0 0.0 1.6 0.1 0.0
2459 1 C s 21.1 0.0 0.0 4.2 8.7 0.0
2460 1 C pz 0.0 3.4 0.0 0.0 0.0 2.0
2461 1 C px 0.1 0.0 0.8 3.5 6.4 0.0
2462 1 C py 0.0 0.0 2.4 1.2 2.2 0.0
2463 1 C dz2 2.1 0.0 0.0 0.4 1.9 0.0
2464 1 C dxz 0.0 0.4 0.0 0.0 0.0 2.6
2465 1 C dyz 0.0 0.1 0.0 0.0 0.0 0.9
2466 1 C dx2y2 1.5 0.0 0.4 0.3 1.3 0.0
2467 1 C dxy 4.8 0.0 0.1 1.0 4.1 0.0
2468 1 C f0 0.0 0.3 0.0 0.0 0.0 0.0
2469 1 C f+1 0.1 0.0 0.0 1.5 1.3 0.0
2470 1 C f-1 0.0 0.0 0.0 0.5 0.4 0.0
2471 1 C f+2 0.0 0.1 0.0 0.0 0.0 0.0
2472 1 C f-2 0.0 0.3 0.0 0.0 0.0 0.0
2473 1 C f+3 0.0 0.0 0.6 0.0 0.0 0.0
2474 1 C f-3 0.2 0.0 0.0 3.3 2.1 0.0
2475 2 C s 13.8 0.0 0.0 2.2 9.8 0.0
2476 2 C pz 0.0 2.0 0.0 0.0 0.0 35.2
2477 2 C px 3.3 0.0 0.6 2.4 8.2 0.0
2478 2 C py 1.1 0.0 1.7 0.8 2.7 0.0
2479 2 C dz2 1.8 0.0 0.0 0.2 1.0 0.0
2480 2 C dxz 0.0 0.2 0.0 0.0 0.0 3.3
2481 2 C dyz 0.0 0.1 0.0 0.0 0.0 1.1
2482 2 C dx2y2 1.4 0.0 0.1 0.1 0.7 0.0
2483 2 C dxy 4.3 0.0 0.0 0.4 2.3 0.0
2484 2 C f0 0.0 0.1 0.0 0.0 0.0 4.7
2485 2 C f+1 0.2 0.0 0.0 0.6 5.0 0.0
2486 2 C f-1 0.1 0.0 0.0 0.2 1.7 0.0
2487 2 C f+2 0.0 0.0 0.0 0.0 0.0 1.8
2488 2 C f-2 0.0 0.1 0.0 0.0 0.0 5.6
2489 2 C f+3 0.0 0.0 0.2 0.0 0.0 0.0
2490 2 C f-3 0.5 0.0 0.0 1.3 9.9 0.0
2491 3 P s 3.0 0.0 0.0 26.0 0.6 0.0
2492 3 P pz 0.0 3.2 0.0 0.0 0.0 30.9
2493 3 P px 1.6 0.0 0.9 30.2 0.5 0.0
2494 3 P py 0.6 0.0 2.6 10.3 0.2 0.0
2495 3 P dz2 0.4 0.0 0.0 0.1 0.2 0.0
2496 3 P dxz 0.0 0.1 0.0 0.0 0.0 0.7
2497 3 P dyz 0.0 0.0 0.0 0.0 0.0 0.2
2498 3 P dx2y2 0.3 0.0 0.1 0.1 0.2 0.0
2499 3 P dxy 0.8 0.0 0.0 0.2 0.5 0.0
2500 3 P f0 0.0 0.0 0.0 0.0 0.0 3.1
2501 3 P f+1 0.1 0.0 0.0 0.0 3.6 0.0
2502 3 P f-1 0.0 0.0 0.0 0.0 1.2 0.0
2503 3 P f+2 0.0 0.0 0.0 0.0 0.0 1.2
2504 3 P f-2 0.0 0.0 0.0 0.0 0.0 3.9
2505 3 P f-3 0.2 0.0 0.0 0.1 7.7 0.0
2506 4 O s 8.5 0.0 0.0 0.5 4.0 0.0
2507 4 O pz 0.0 4.1 0.0 0.0 0.0 0.0
2508 4 O px 0.0 0.0 1.1 0.2 0.8 0.0
2509 4 O py 0.0 0.0 3.3 0.1 0.3 0.0
2510 4 O dz2 0.1 0.0 0.0 0.5 0.1 0.0
2511 4 O dxz 0.0 29.2 0.0 0.0 0.0 0.2
2512 4 O dyz 0.0 9.9 0.0 0.0 0.0 0.1
2513 4 O dx2y2 0.2 0.0 30.3 0.2 0.1 0.0
2514 4 O dxy 0.6 0.0 9.8 0.5 0.4 0.0
2515 4 O f0 0.0 0.2 0.0 0.0 0.0 0.0
2516 4 O f-2 0.0 0.3 0.0 0.0 0.0 0.0
2517 4 O f+3 0.0 0.0 0.6 0.0 0.0 0.0
2518 4 O f-3 0.1 0.0 0.0 0.1 0.0 0.0
2519
2520 90 91 92 93 94 95
2521 2.51633 2.69144 2.70223 2.70225 2.74469 2.74590
2522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2523 -------- -------- -------- -------- -------- --------
2524 0 C s 0.0 3.9 0.0 0.0 0.0 0.0
2525 0 C pz 0.0 0.0 0.0 0.0 0.0 12.7
2526 0 C px 0.6 7.3 0.0 0.0 3.3 0.0
2527 0 C py 1.6 2.5 0.0 0.0 9.6 0.0
2528 0 C dz2 0.0 1.6 0.0 0.0 0.0 0.0
2529 0 C dxz 0.0 0.0 0.0 0.0 0.0 14.2
2530 0 C dyz 0.0 0.0 0.0 0.0 0.0 4.7
2531 0 C dx2y2 0.0 1.3 0.0 0.0 12.2 0.0
2532 0 C dxy 0.0 4.1 0.0 0.0 4.0 0.0
2533 0 C f0 0.0 0.0 0.0 23.6 0.0 4.1
2534 0 C f+1 0.0 3.7 8.9 0.0 0.2 0.0
2535 0 C f-1 0.0 1.2 26.5 0.0 0.6 0.0
2536 0 C f+2 0.0 0.0 0.0 3.4 0.0 1.6
2537 0 C f-2 0.0 0.0 0.0 10.6 0.0 4.5
2538 0 C f+3 0.2 0.0 2.2 0.0 10.4 0.0
2539 0 C f-3 0.0 7.2 0.0 0.0 0.0 0.0
2540 1 C s 0.0 1.6 0.0 0.0 0.0 0.0
2541 1 C pz 0.0 0.0 0.0 0.0 0.0 17.9
2542 1 C px 0.5 5.9 0.0 0.0 4.8 0.0
2543 1 C py 1.6 2.0 0.0 0.0 13.9 0.0
2544 1 C dz2 0.0 1.9 0.0 0.0 0.0 0.0
2545 1 C dxz 0.0 0.0 0.0 0.0 0.0 10.7
2546 1 C dyz 0.0 0.0 0.0 0.0 0.0 3.6
2547 1 C dx2y2 2.7 1.3 0.0 0.0 10.2 0.0
2548 1 C dxy 0.8 4.0 0.0 0.0 3.3 0.0
2549 1 C f0 0.0 0.0 0.0 27.5 0.0 1.0
2550 1 C f+1 0.0 2.5 10.4 0.0 0.1 0.0
2551 1 C f-1 0.0 0.8 30.5 0.0 0.2 0.0
2552 1 C f+2 0.0 0.0 0.0 3.9 0.0 0.4
2553 1 C f-2 0.0 0.0 0.0 12.1 0.0 1.0
2554 1 C f+3 0.0 0.0 2.6 0.0 2.6 0.0
2555 1 C f-3 0.0 4.6 0.0 0.0 0.0 0.0
2556 2 C s 0.0 1.0 0.0 0.0 0.0 0.0
2557 2 C pz 0.0 0.0 0.0 0.0 0.0 0.9
2558 2 C px 8.9 1.2 0.0 0.0 0.3 0.0
2559 2 C py 26.3 0.4 0.0 0.0 0.7 0.0
2560 2 C dz2 0.0 1.5 0.0 0.0 0.0 0.0
2561 2 C dxz 0.0 0.0 0.0 0.0 0.0 3.4
2562 2 C dyz 0.0 0.0 0.0 0.0 0.0 1.2
2563 2 C dx2y2 3.3 1.0 0.0 0.0 3.6 0.0
2564 2 C dxy 1.1 3.2 0.0 0.0 1.1 0.0
2565 2 C f0 0.0 0.0 0.0 11.5 0.0 1.5
2566 2 C f+1 0.2 0.0 4.4 0.0 0.1 0.0
2567 2 C f-1 0.7 0.0 12.9 0.0 0.3 0.0
2568 2 C f+2 0.0 0.0 0.0 1.7 0.0 0.5
2569 2 C f-2 0.0 0.0 0.0 5.4 0.0 1.7
2570 2 C f+3 11.4 0.0 1.3 0.0 3.2 0.0
2571 3 P s 0.0 3.7 0.0 0.0 0.0 0.0
2572 3 P pz 0.0 0.0 0.0 0.0 0.0 0.8
2573 3 P px 7.7 13.1 0.0 0.0 0.2 0.0
2574 3 P py 22.9 4.4 0.0 0.0 0.5 0.0
2575 3 P dz2 0.0 0.3 0.0 0.0 0.0 0.0
2576 3 P dxz 0.0 0.0 0.0 0.0 0.0 0.4
2577 3 P dyz 0.0 0.0 0.0 0.0 0.0 0.1
2578 3 P dx2y2 0.7 0.3 0.0 0.0 0.4 0.0
2579 3 P dxy 0.2 0.8 0.0 0.0 0.1 0.0
2580 3 P f+1 0.1 0.3 0.0 0.0 0.0 0.0
2581 3 P f-1 0.4 0.1 0.1 0.0 0.0 0.0
2582 3 P f+3 7.7 0.0 0.0 0.0 0.2 0.0
2583 3 P f-3 0.0 0.7 0.0 0.0 0.0 0.0
2584 4 O s 0.0 1.3 0.0 0.0 0.0 0.0
2585 4 O pz 0.0 0.0 0.0 0.0 0.0 3.9
2586 4 O px 0.0 1.0 0.0 0.0 1.0 0.0
2587 4 O py 0.0 0.3 0.0 0.0 3.1 0.0
2588 4 O dz2 0.0 2.3 0.0 0.0 0.0 0.0
2589 4 O dxz 0.0 0.0 0.0 0.0 0.0 6.6
2590 4 O dyz 0.0 0.0 0.0 0.0 0.0 2.3
2591 4 O dx2y2 0.2 1.0 0.0 0.0 7.5 0.0
2592 4 O dxy 0.1 3.1 0.0 0.0 2.4 0.0
2593 4 O f0 0.0 0.0 0.0 0.1 0.0 0.0
2594 4 O f+1 0.0 0.4 0.0 0.0 0.0 0.0
2595 4 O f-1 0.0 0.1 0.1 0.0 0.0 0.0
2596 4 O f-3 0.0 0.8 0.0 0.0 0.0 0.0
2597
2598 96 97 98 99 100 101
2599 2.79585 2.79593 2.82643 2.83241 2.90237 2.90587
2600 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2601 -------- -------- -------- -------- -------- --------
2602 0 C s 0.0 0.0 0.0 0.0 0.9 0.0
2603 0 C pz 0.0 0.0 1.5 0.0 0.0 0.0
2604 0 C px 0.0 0.0 0.0 0.3 6.6 0.0
2605 0 C py 0.0 0.0 0.0 1.0 2.2 0.0
2606 0 C dz2 0.0 3.8 0.0 0.0 0.9 0.0
2607 0 C dxz 1.3 0.0 5.2 0.0 0.0 0.0
2608 0 C dyz 4.0 0.0 1.8 0.0 0.0 0.0
2609 0 C dx2y2 0.0 0.4 0.0 5.9 0.8 0.0
2610 0 C dxy 0.0 1.1 0.0 1.8 2.7 0.0
2611 0 C f0 0.0 0.0 1.5 0.0 0.0 0.0
2612 0 C f+1 0.0 10.5 0.0 0.0 0.9 10.7
2613 0 C f-1 0.0 3.5 0.0 0.2 0.3 31.6
2614 0 C f+2 17.3 0.0 0.6 0.0 0.0 0.0
2615 0 C f-2 5.7 0.0 2.2 0.0 0.0 0.0
2616 0 C f+3 0.0 0.0 0.0 4.2 0.0 2.9
2617 0 C f-3 0.0 8.8 0.0 0.0 2.0 0.0
2618 1 C s 0.0 0.0 0.0 0.0 2.4 0.0
2619 1 C pz 0.0 0.0 19.1 0.0 0.0 0.0
2620 1 C px 0.0 0.0 0.0 4.6 0.2 0.0
2621 1 C py 0.0 0.0 0.0 13.5 0.1 0.0
2622 1 C dz2 0.0 0.1 0.0 0.0 4.1 0.0
2623 1 C dxz 0.0 0.0 2.7 0.0 0.0 0.0
2624 1 C dyz 0.1 0.0 0.9 0.0 0.0 0.0
2625 1 C dx2y2 0.0 0.0 0.0 2.9 3.1 0.0
2626 1 C dxy 0.0 0.0 0.0 1.0 9.3 0.0
2627 1 C f0 0.0 0.0 10.1 0.0 0.0 0.0
2628 1 C f+1 0.0 19.7 0.0 0.5 0.0 0.6
2629 1 C f-1 0.0 6.7 0.0 1.2 0.0 1.7
2630 1 C f+2 32.7 0.0 4.4 0.0 0.0 0.0
2631 1 C f-2 10.9 0.0 12.9 0.0 0.0 0.0
2632 1 C f+3 0.0 0.0 0.0 25.6 0.0 0.2
2633 1 C f-3 0.0 17.1 0.0 0.0 0.0 0.0
2634 2 C s 0.0 0.0 0.0 0.0 2.1 0.0
2635 2 C pz 0.0 0.0 7.0 0.0 0.0 0.0
2636 2 C px 0.0 0.0 0.0 1.6 12.9 0.0
2637 2 C py 0.0 0.0 0.0 5.2 4.3 0.0
2638 2 C dz2 0.0 1.8 0.0 0.0 1.9 0.0
2639 2 C dxz 0.7 0.0 5.9 0.0 0.0 0.0
2640 2 C dyz 1.8 0.0 2.0 0.0 0.0 0.0
2641 2 C dx2y2 0.0 0.1 0.0 5.9 1.4 0.0
2642 2 C dxy 0.0 0.5 0.0 1.9 4.2 0.0
2643 2 C f0 0.0 0.0 1.2 0.0 0.0 0.0
2644 2 C f+1 0.0 8.3 0.0 0.1 4.2 12.4
2645 2 C f-1 0.0 2.9 0.0 0.2 1.4 36.0
2646 2 C f+2 14.1 0.0 0.5 0.0 0.0 0.0
2647 2 C f-2 4.5 0.0 1.3 0.0 0.0 0.0
2648 2 C f+3 0.0 0.0 0.0 2.7 0.0 3.3
2649 2 C f-3 0.0 7.4 0.0 0.0 8.1 0.0
2650 3 P s 0.0 0.0 0.0 0.0 5.1 0.0
2651 3 P pz 0.0 0.0 7.6 0.0 0.0 0.0
2652 3 P px 0.0 0.0 0.0 2.0 0.4 0.0
2653 3 P py 0.0 0.0 0.0 6.0 0.1 0.0
2654 3 P dz2 0.0 0.2 0.0 0.0 0.1 0.0
2655 3 P dxz 0.1 0.0 1.2 0.0 0.0 0.0
2656 3 P dyz 0.2 0.0 0.4 0.0 0.0 0.0
2657 3 P dx2y2 0.0 0.0 0.0 1.3 0.1 0.0
2658 3 P dxy 0.0 0.0 0.0 0.4 0.3 0.0
2659 3 P f0 0.0 0.0 2.1 0.0 0.0 0.0
2660 3 P f+1 0.0 1.0 0.0 0.1 0.4 0.1
2661 3 P f-1 0.0 0.3 0.0 0.3 0.1 0.2
2662 3 P f+2 1.7 0.0 0.8 0.0 0.0 0.0
2663 3 P f-2 0.5 0.0 2.6 0.0 0.0 0.0
2664 3 P f+3 0.0 0.0 0.0 5.4 0.0 0.0
2665 3 P f-3 0.0 0.9 0.0 0.0 0.7 0.0
2666 4 O s 0.0 0.0 0.0 0.0 1.9 0.0
2667 4 O pz 0.0 0.0 0.2 0.0 0.0 0.0
2668 4 O px 0.0 0.0 0.0 0.1 0.4 0.0
2669 4 O py 0.0 0.0 0.0 0.2 0.1 0.0
2670 4 O dz2 0.0 2.9 0.0 0.0 1.8 0.0
2671 4 O dxz 1.1 0.0 2.4 0.0 0.0 0.0
2672 4 O dyz 2.9 0.0 0.8 0.0 0.0 0.0
2673 4 O dx2y2 0.0 0.2 0.0 2.3 2.3 0.0
2674 4 O dxy 0.0 0.8 0.0 0.8 6.9 0.0
2675 4 O f0 0.0 0.0 0.4 0.0 0.0 0.0
2676 4 O f+1 0.0 0.3 0.0 0.0 0.5 0.1
2677 4 O f-1 0.0 0.1 0.0 0.1 0.2 0.2
2678 4 O f+2 0.5 0.0 0.2 0.0 0.0 0.0
2679 4 O f-2 0.2 0.0 0.5 0.0 0.0 0.0
2680 4 O f+3 0.0 0.0 0.0 1.1 0.0 0.0
2681 4 O f-3 0.0 0.3 0.0 0.0 1.4 0.0
2682
2683 102 103 104 105 106 107
2684 2.90590 3.04577 3.04580 3.18108 3.19154 3.19302
2685 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2686 -------- -------- -------- -------- -------- --------
2687 0 C pz 0.0 0.0 0.0 0.0 11.5 0.0
2688 0 C px 0.0 0.0 0.0 3.2 0.0 0.0
2689 0 C py 0.0 0.0 0.0 8.7 0.0 0.0
2690 0 C dz2 0.0 19.5 0.0 0.1 0.0 38.7
2691 0 C dxz 0.0 0.0 6.5 0.0 9.1 0.0
2692 0 C dyz 0.0 0.0 19.1 0.0 0.5 0.0
2693 0 C dx2y2 0.0 1.5 0.0 10.8 0.0 3.4
2694 0 C dxy 0.0 4.7 0.0 4.3 0.0 8.9
2695 0 C f0 28.0 0.0 0.0 0.0 0.0 0.0
2696 0 C f+1 0.0 3.4 0.0 0.0 0.0 5.8
2697 0 C f-1 0.0 1.1 0.0 0.0 0.0 1.9
2698 0 C f+2 4.2 0.0 5.6 0.0 0.3 0.0
2699 0 C f-2 13.0 0.0 1.8 0.0 0.0 0.0
2700 0 C f+3 0.0 0.0 0.0 0.2 0.0 0.0
2701 0 C f-3 0.0 2.9 0.0 0.0 0.0 4.2
2702 1 C pz 0.0 0.0 0.0 0.0 1.6 0.0
2703 1 C py 0.0 0.0 0.0 0.2 0.0 0.0
2704 1 C dz2 0.0 29.2 0.0 0.0 0.0 2.8
2705 1 C dxz 0.0 0.0 9.8 0.0 24.2 0.0
2706 1 C dyz 0.0 0.0 28.8 0.0 6.3 0.0
2707 1 C dx2y2 0.0 2.3 0.0 21.8 0.0 0.5
2708 1 C dxy 0.0 7.1 0.0 7.1 0.0 0.7
2709 1 C f0 1.5 0.0 0.0 0.0 0.0 0.0
2710 1 C f+1 0.0 0.1 0.0 0.0 0.0 0.1
2711 1 C f+2 0.2 0.0 0.2 0.0 0.0 0.0
2712 1 C f-2 0.7 0.0 0.1 0.0 0.1 0.0
2713 1 C f-3 0.0 0.1 0.0 0.0 0.0 0.1
2714 2 C pz 0.0 0.0 0.0 0.0 11.0 0.0
2715 2 C px 0.0 0.0 0.0 3.0 0.0 0.0
2716 2 C py 0.0 0.0 0.0 9.4 0.0 0.0
2717 2 C dz2 0.0 7.2 0.0 0.0 0.0 20.7
2718 2 C dxz 0.0 0.0 2.4 0.0 16.3 0.0
2719 2 C dyz 0.0 0.0 7.0 0.0 11.5 0.0
2720 2 C dx2y2 0.0 0.5 0.0 16.1 0.0 1.4
2721 2 C dxy 0.0 1.7 0.0 4.4 0.0 6.4
2722 2 C f0 32.2 0.0 0.0 0.0 0.2 0.0
2723 2 C f+1 0.0 8.1 0.0 0.0 0.0 0.1
2724 2 C f-1 0.0 2.9 0.0 0.0 0.0 0.0
2725 2 C f+2 4.7 0.0 13.6 0.0 0.1 0.0
2726 2 C f-2 14.9 0.0 4.3 0.0 0.5 0.0
2727 2 C f+3 0.0 0.0 0.0 1.3 0.0 0.0
2728 2 C f-3 0.0 6.9 0.0 0.0 0.0 0.2
2729 3 P pz 0.0 0.0 0.0 0.0 0.3 0.0
2730 3 P dxz 0.0 0.0 0.0 0.0 0.5 0.0
2731 3 P dyz 0.0 0.0 0.1 0.0 0.1 0.0
2732 3 P dx2y2 0.0 0.0 0.0 0.6 0.0 0.0
2733 3 P dxy 0.0 0.0 0.0 0.2 0.0 0.0
2734 3 P f0 0.2 0.0 0.0 0.0 0.1 0.0
2735 3 P f+1 0.0 0.3 0.0 0.0 0.0 0.0
2736 3 P f+2 0.0 0.0 0.5 0.0 0.0 0.0
2737 3 P f-2 0.1 0.0 0.1 0.0 0.1 0.0
2738 3 P f+3 0.0 0.0 0.0 0.4 0.0 0.0
2739 3 P f-3 0.0 0.3 0.0 0.0 0.0 0.0
2740 4 O pz 0.0 0.0 0.0 0.0 3.4 0.0
2741 4 O px 0.0 0.0 0.0 1.2 0.0 0.0
2742 4 O py 0.0 0.0 0.0 3.3 0.0 0.0
2743 4 O dz2 0.0 0.1 0.0 0.0 0.0 0.5
2744 4 O dxz 0.0 0.0 0.0 0.0 1.4 0.0
2745 4 O dyz 0.0 0.0 0.1 0.0 0.7 0.0
2746 4 O dx2y2 0.0 0.0 0.0 2.3 0.0 0.1
2747 4 O dxy 0.0 0.0 0.0 0.8 0.0 0.4
2748 4 O f0 0.2 0.0 0.0 0.0 0.0 0.0
2749 4 O f+1 0.0 0.0 0.0 0.0 0.0 1.2
2750 4 O f-1 0.0 0.0 0.0 0.0 0.0 0.4
2751 4 O f+3 0.0 0.0 0.0 0.4 0.0 0.0
2752 4 O f-3 0.0 0.0 0.0 0.0 0.0 1.2
2753
2754 108 109 110 111 112 113
2755 3.19450 3.23686 3.23734 3.23793 3.23853 3.23872
2756 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2757 -------- -------- -------- -------- -------- --------
2758 0 C s 0.0 1.6 0.5 0.0 0.0 0.0
2759 0 C pz 0.3 0.0 0.0 0.4 0.0 0.7
2760 0 C px 0.0 4.6 1.5 0.0 0.0 0.0
2761 0 C py 0.0 1.7 0.6 0.0 0.1 0.0
2762 0 C dz2 0.0 0.8 0.2 0.0 0.0 0.0
2763 0 C dxz 10.4 0.0 0.0 8.1 0.0 13.2
2764 0 C dyz 39.6 0.0 0.0 2.9 0.0 4.6
2765 0 C dx2y2 0.0 3.2 11.1 0.0 4.3 0.0
2766 0 C dxy 0.0 4.1 2.7 0.0 1.2 0.0
2767 0 C f0 0.0 0.0 0.0 6.2 0.0 4.0
2768 0 C f+1 0.0 1.7 0.1 0.0 3.3 0.0
2769 0 C f-1 0.0 0.0 3.5 0.0 8.5 0.0
2770 0 C f+2 8.6 0.0 0.0 1.0 0.0 0.6
2771 0 C f-2 2.9 0.0 0.0 2.9 0.0 1.8
2772 0 C f+3 0.0 0.0 0.1 0.0 0.9 0.0
2773 0 C f-3 0.0 2.1 0.7 0.0 0.0 0.0
2774 1 C s 0.0 0.3 0.1 0.0 0.0 0.0
2775 1 C pz 0.1 0.0 0.0 7.2 0.0 11.1
2776 1 C px 0.0 16.4 0.5 0.0 0.6 0.0
2777 1 C py 0.0 0.5 14.7 0.0 3.9 0.0
2778 1 C dxz 0.1 0.0 0.0 1.0 0.0 1.6
2779 1 C dyz 4.5 0.0 0.0 0.3 0.0 0.5
2780 1 C dx2y2 0.0 0.8 2.1 0.0 0.7 0.0
2781 1 C dxy 0.0 0.7 0.6 0.0 0.2 0.0
2782 1 C f0 0.0 0.0 0.0 30.7 0.0 5.4
2783 1 C f+1 0.0 0.4 7.0 0.0 8.0 0.0
2784 1 C f-1 0.0 4.4 7.6 0.0 26.9 0.0
2785 1 C f+2 0.1 0.0 0.0 1.2 0.0 4.8
2786 1 C f-2 0.1 0.0 0.0 3.8 0.0 14.9
2787 1 C f+3 0.0 0.8 1.0 0.0 8.0 0.0
2788 1 C f-3 0.0 3.9 1.3 0.0 0.1 0.0
2789 2 C s 0.0 3.9 1.3 0.0 0.0 0.0
2790 2 C pz 0.3 0.0 0.0 0.6 0.0 1.1
2791 2 C px 0.0 3.5 1.4 0.0 0.1 0.0
2792 2 C py 0.0 1.4 0.4 0.0 0.1 0.0
2793 2 C dz2 0.0 1.2 0.4 0.0 0.0 0.0
2794 2 C dxz 11.9 0.0 0.0 6.1 0.0 9.8
2795 2 C dyz 17.0 0.0 0.0 2.3 0.0 3.4
2796 2 C dx2y2 0.0 7.4 11.2 0.0 4.7 0.0
2797 2 C dxy 0.0 3.0 5.9 0.0 1.7 0.0
2798 2 C f0 0.0 0.0 0.0 6.6 0.0 13.1
2799 2 C f+1 0.0 0.5 0.7 0.0 6.0 0.0
2800 2 C f-1 0.0 0.2 3.6 0.0 16.9 0.0
2801 2 C f+2 0.3 0.0 0.0 3.2 0.0 0.1
2802 2 C f-2 0.0 0.0 0.0 9.7 0.0 0.5
2803 2 C f+3 0.0 1.0 3.5 0.0 0.1 0.0
2804 2 C f-3 0.0 0.1 0.1 0.0 0.0 0.0
2805 3 P s 0.0 6.7 2.2 0.0 0.1 0.0
2806 3 P pz 0.0 0.0 0.0 1.8 0.0 2.8
2807 3 P px 0.0 7.0 0.7 0.0 0.1 0.0
2808 3 P py 0.0 0.8 4.0 0.0 1.0 0.0
2809 3 P dz2 0.0 0.2 0.1 0.0 0.0 0.0
2810 3 P dxz 0.0 0.0 0.0 0.4 0.0 0.7
2811 3 P dyz 0.0 0.0 0.0 0.1 0.0 0.2
2812 3 P dx2y2 0.0 0.4 0.6 0.0 0.2 0.0
2813 3 P dxy 0.0 0.6 0.3 0.0 0.1 0.0
2814 3 P f0 0.0 0.0 0.0 0.0 0.0 0.5
2815 3 P f+1 0.0 0.5 0.1 0.0 0.0 0.0
2816 3 P f-1 0.0 0.1 0.1 0.0 0.2 0.0
2817 3 P f+2 0.0 0.0 0.0 0.1 0.0 0.1
2818 3 P f-2 0.0 0.0 0.0 0.4 0.0 0.2
2819 3 P f+3 0.0 0.2 0.6 0.0 0.1 0.0
2820 3 P f-3 0.0 0.9 0.3 0.0 0.0 0.0
2821 4 O s 0.0 1.1 0.4 0.0 0.0 0.0
2822 4 O pz 0.1 0.0 0.0 0.3 0.0 0.6
2823 4 O px 0.0 0.3 0.1 0.0 0.0 0.0
2824 4 O py 0.0 0.1 0.2 0.0 0.1 0.0
2825 4 O dz2 0.0 1.3 0.4 0.0 0.0 0.0
2826 4 O dxz 0.4 0.0 0.0 0.5 0.0 0.9
2827 4 O dyz 0.5 0.0 0.0 0.2 0.0 0.3
2828 4 O dx2y2 0.0 0.6 1.5 0.0 0.4 0.0
2829 4 O dxy 0.0 3.8 0.6 0.0 0.0 0.0
2830 4 O f0 0.0 0.0 0.0 1.1 0.0 0.5
2831 4 O f+1 0.0 0.9 0.8 0.0 0.0 0.0
2832 4 O f-1 0.0 0.8 0.0 0.0 0.0 0.0
2833 4 O f+2 2.1 0.0 0.0 0.1 0.0 0.5
2834 4 O f-2 0.6 0.0 0.0 0.4 0.0 1.5
2835 4 O f+3 0.0 0.7 1.7 0.0 1.0 0.0
2836 4 O f-3 0.0 2.7 0.9 0.0 0.0 0.0
2837
2838 114 115 116 117 118 119
2839 3.36548 3.36648 3.39480 3.57237 3.57248 3.69175
2840 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2841 -------- -------- -------- -------- -------- --------
2842 0 C s 0.0 0.0 8.1 0.0 0.0 0.0
2843 0 C pz 0.0 0.0 0.0 0.0 0.0 5.6
2844 0 C dz2 7.9 0.0 4.4 2.4 0.0 0.0
2845 0 C dxz 0.0 3.0 0.0 0.0 0.8 6.1
2846 0 C dyz 0.0 8.9 0.0 0.0 2.3 2.1
2847 0 C dx2y2 0.9 0.0 2.4 0.2 0.0 0.0
2848 0 C dxy 2.7 0.0 7.3 0.5 0.0 0.0
2849 0 C f0 0.0 0.0 0.0 0.0 0.0 0.2
2850 0 C f+1 4.7 0.0 0.3 7.5 0.0 0.0
2851 0 C f-1 1.6 0.0 0.1 2.5 0.0 0.0
2852 0 C f+2 0.0 7.3 0.0 0.0 12.3 0.1
2853 0 C f-2 0.0 2.3 0.0 0.0 3.9 0.2
2854 0 C f-3 3.1 0.0 1.8 6.1 0.0 0.0
2855 1 C s 0.0 0.0 8.6 0.0 0.0 0.0
2856 1 C pz 0.0 0.0 0.0 0.0 0.0 2.0
2857 1 C dz2 3.7 0.0 4.2 42.4 0.0 0.0
2858 1 C dxz 0.0 1.2 0.0 0.0 14.1 12.6
2859 1 C dyz 0.0 3.4 0.0 0.0 41.8 4.2
2860 1 C dx2y2 0.2 0.0 3.8 3.3 0.0 0.0
2861 1 C dxy 0.6 0.0 11.9 10.3 0.0 0.0
2862 1 C f+1 0.0 0.0 0.0 0.1 0.0 0.0
2863 1 C f+2 0.0 0.1 0.0 0.0 0.2 0.0
2864 1 C f-2 0.0 0.0 0.0 0.0 0.1 0.1
2865 1 C f-3 0.0 0.0 0.0 0.1 0.0 0.0
2866 2 C s 0.0 0.0 5.7 0.0 0.0 0.0
2867 2 C pz 0.0 0.0 0.0 0.0 0.0 12.7
2868 2 C px 0.0 0.0 0.8 0.0 0.0 0.0
2869 2 C py 0.0 0.0 0.3 0.0 0.0 0.0
2870 2 C dz2 39.3 0.0 3.1 3.4 0.0 0.0
2871 2 C dxz 0.0 13.2 0.0 0.0 1.3 21.8
2872 2 C dyz 0.0 38.6 0.0 0.0 3.6 7.5
2873 2 C dx2y2 3.1 0.0 1.4 0.3 0.0 0.0
2874 2 C dxy 9.7 0.0 4.5 1.1 0.0 0.0
2875 2 C f0 0.0 0.0 0.0 0.0 0.0 6.6
2876 2 C f+1 9.7 0.0 1.0 7.3 0.0 0.0
2877 2 C f-1 3.3 0.0 0.4 2.5 0.0 0.0
2878 2 C f+2 0.0 14.9 0.0 0.0 11.9 2.6
2879 2 C f-2 0.0 4.8 0.0 0.0 3.8 8.3
2880 2 C f-3 6.7 0.0 3.8 5.9 0.0 0.0
2881 3 P s 0.0 0.0 1.4 0.0 0.0 0.0
2882 3 P pz 0.0 0.0 0.0 0.0 0.0 0.3
2883 3 P px 0.0 0.0 2.5 0.0 0.0 0.0
2884 3 P py 0.0 0.0 0.9 0.0 0.0 0.0
2885 3 P dz2 0.1 0.0 0.1 0.1 0.0 0.0
2886 3 P dxz 0.0 0.0 0.0 0.0 0.0 0.5
2887 3 P dyz 0.0 0.1 0.0 0.0 0.1 0.2
2888 3 P dxy 0.0 0.0 0.3 0.0 0.0 0.0
2889 3 P f0 0.0 0.0 0.0 0.0 0.0 0.3
2890 3 P f+1 0.1 0.0 0.4 0.4 0.0 0.0
2891 3 P f-1 0.0 0.0 0.1 0.1 0.0 0.0
2892 3 P f+2 0.0 0.2 0.0 0.0 0.6 0.1
2893 3 P f-2 0.0 0.1 0.0 0.0 0.2 0.4
2894 3 P f-3 0.2 0.0 0.7 0.3 0.0 0.0
2895 4 O s 0.0 0.0 3.7 0.0 0.0 0.0
2896 4 O pz 0.0 0.0 0.0 0.0 0.0 0.2
2897 4 O px 0.0 0.0 2.5 0.0 0.0 0.0
2898 4 O py 0.0 0.0 0.8 0.0 0.0 0.0
2899 4 O dz2 0.2 0.0 1.6 0.9 0.0 0.0
2900 4 O dxz 0.0 0.1 0.0 0.0 0.3 0.6
2901 4 O dyz 0.0 0.3 0.0 0.0 0.9 0.2
2902 4 O dx2y2 0.1 0.0 1.4 0.1 0.0 0.0
2903 4 O dxy 0.3 0.0 4.3 0.3 0.0 0.0
2904 4 O f0 0.0 0.0 0.0 0.0 0.0 1.7
2905 4 O f+1 0.5 0.0 1.6 0.8 0.0 0.0
2906 4 O f-1 0.2 0.0 0.5 0.3 0.0 0.0
2907 4 O f+2 0.0 1.1 0.0 0.0 1.4 0.7
2908 4 O f-2 0.0 0.4 0.0 0.0 0.4 2.1
2909 4 O f-3 0.7 0.0 3.1 0.7 0.0 0.0
2910
2911 120 121 122 123 124 125
2912 3.69860 3.72067 3.88039 3.90555 4.18958 4.27149
2913 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2914 -------- -------- -------- -------- -------- --------
2915 0 C s 0.0 0.2 0.0 0.0 1.7 0.0
2916 0 C pz 0.0 0.0 0.0 4.6 0.0 0.0
2917 0 C px 1.6 0.6 1.3 0.0 0.7 0.0
2918 0 C py 4.5 0.2 3.9 0.0 0.2 0.0
2919 0 C dz2 0.0 6.3 0.0 0.0 1.8 3.0
2920 0 C dxz 0.0 0.0 0.0 4.9 0.0 0.0
2921 0 C dyz 0.0 0.0 0.0 1.7 0.0 0.0
2922 0 C dx2y2 6.3 3.5 3.9 0.0 1.3 0.3
2923 0 C dxy 1.8 11.4 1.3 0.0 4.0 1.0
2924 0 C f0 0.0 0.0 0.0 10.0 0.0 0.0
2925 0 C f+1 0.0 0.3 0.4 0.0 0.3 6.4
2926 0 C f-1 0.0 0.1 1.3 0.0 0.1 2.2
2927 0 C f+2 0.0 0.0 0.0 4.1 0.0 0.0
2928 0 C f-2 0.0 0.0 0.0 12.7 0.0 0.0
2929 0 C f+3 0.6 0.0 26.2 0.0 0.0 0.0
2930 0 C f-3 0.0 0.1 0.0 0.0 0.4 5.2
2931 1 C s 0.0 0.6 0.0 0.0 10.4 0.0
2932 1 C pz 0.0 0.0 0.0 3.5 0.0 0.0
2933 1 C px 0.5 2.2 0.8 0.0 3.6 0.0
2934 1 C py 1.5 0.8 2.2 0.0 1.2 0.0
2935 1 C dz2 0.0 0.3 0.0 0.0 0.0 0.1
2936 1 C dxz 0.0 0.0 0.0 1.1 0.0 0.0
2937 1 C dyz 0.0 0.0 0.0 0.4 0.0 0.0
2938 1 C dx2y2 13.1 0.4 1.3 0.0 0.0 0.0
2939 1 C dxy 4.3 0.9 0.4 0.0 0.1 0.1
2940 1 C f0 0.0 0.0 0.0 3.3 0.0 0.0
2941 1 C f+1 0.0 2.3 0.1 0.0 1.3 23.0
2942 1 C f-1 0.0 0.8 0.4 0.0 0.4 7.8
2943 1 C f+2 0.0 0.0 0.0 1.3 0.0 0.0
2944 1 C f-2 0.0 0.0 0.0 4.2 0.0 0.0
2945 1 C f+3 0.1 0.0 8.1 0.0 0.0 0.0
2946 1 C f-3 0.0 5.6 0.0 0.0 2.1 18.2
2947 2 C s 0.0 1.0 0.0 0.0 3.1 0.0
2948 2 C pz 0.0 0.0 0.0 0.9 0.0 0.0
2949 2 C px 3.2 0.5 0.2 0.0 2.7 0.0
2950 2 C py 9.5 0.1 0.6 0.0 0.9 0.0
2951 2 C dz2 0.0 10.3 0.0 0.0 0.0 3.1
2952 2 C dxz 0.0 0.0 0.0 0.3 0.0 0.0
2953 2 C dx2y2 21.9 8.1 0.3 0.0 0.0 0.3
2954 2 C dxy 7.5 24.0 0.1 0.0 0.1 1.0
2955 2 C f0 0.0 0.0 0.0 8.0 0.0 0.0
2956 2 C f+1 0.3 0.4 0.4 0.0 2.1 10.0
2957 2 C f-1 0.8 0.1 1.0 0.0 0.7 3.4
2958 2 C f+2 0.0 0.0 0.0 3.3 0.0 0.0
2959 2 C f-2 0.0 0.0 0.0 10.2 0.0 0.0
2960 2 C f+3 15.2 0.0 20.8 0.0 0.0 0.0
2961 2 C f-3 0.0 1.6 0.0 0.0 4.1 7.7
2962 3 P s 0.0 0.3 0.0 0.0 29.9 0.0
2963 3 P pz 0.0 0.0 0.0 0.6 0.0 0.0
2964 3 P px 0.1 0.2 0.2 0.0 6.2 0.0
2965 3 P py 0.3 0.1 0.6 0.0 2.1 0.0
2966 3 P dz2 0.0 0.5 0.0 0.0 0.9 0.2
2967 3 P dxz 0.0 0.0 0.0 1.4 0.0 0.0
2968 3 P dyz 0.0 0.0 0.0 0.5 0.0 0.0
2969 3 P dx2y2 0.5 0.4 1.5 0.0 0.6 0.0
2970 3 P dxy 0.1 1.2 0.5 0.0 1.9 0.0
2971 3 P f0 0.0 0.0 0.0 0.3 0.0 0.0
2972 3 P f+1 0.0 0.2 0.0 0.0 0.0 0.2
2973 3 P f+2 0.0 0.0 0.0 0.1 0.0 0.0
2974 3 P f-2 0.0 0.0 0.0 0.3 0.0 0.0
2975 3 P f+3 0.7 0.0 0.7 0.0 0.0 0.0
2976 3 P f-3 0.0 0.6 0.0 0.0 0.1 0.2
2977 4 O s 0.0 1.4 0.0 0.0 0.5 0.0
2978 4 O pz 0.0 0.0 0.0 12.3 0.0 0.0
2979 4 O px 0.0 1.6 3.3 0.0 9.5 0.0
2980 4 O py 0.1 0.5 9.7 0.0 3.2 0.0
2981 4 O dz2 0.0 1.3 0.0 0.0 0.0 0.3
2982 4 O dxz 0.0 0.0 0.0 2.2 0.0 0.0
2983 4 O dyz 0.0 0.0 0.0 0.7 0.0 0.0
2984 4 O dx2y2 0.6 1.8 2.2 0.0 0.0 0.0
2985 4 O dxy 0.2 5.4 0.7 0.0 0.0 0.1
2986 4 O f0 0.0 0.0 0.0 2.7 0.0 0.0
2987 4 O f+1 0.1 0.5 0.1 0.0 0.5 2.7
2988 4 O f-1 0.2 0.2 0.2 0.0 0.2 0.9
2989 4 O f+2 0.0 0.0 0.0 1.1 0.0 0.0
2990 4 O f-2 0.0 0.0 0.0 3.4 0.0 0.0
2991 4 O f+3 4.2 0.0 5.0 0.0 0.0 0.0
2992 4 O f-3 0.0 1.2 0.0 0.0 0.8 2.4
2993
2994 126 127 128 129 130 131
2995 4.27206 4.52270 4.54841 4.56239 4.82172 5.09889
2996 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2997 -------- -------- -------- -------- -------- --------
2998 0 C s 0.0 0.0 2.3 0.0 4.6 0.0
2999 0 C pz 0.0 0.0 0.0 0.9 0.0 1.9
3000 0 C px 0.0 0.1 6.7 0.0 2.8 0.0
3001 0 C py 0.0 0.4 2.3 0.0 0.9 0.0
3002 0 C dz2 0.0 0.0 1.4 0.0 0.4 0.0
3003 0 C dxz 1.1 0.0 0.0 4.1 0.0 1.9
3004 0 C dyz 3.2 0.0 0.0 1.4 0.0 0.6
3005 0 C dx2y2 0.0 5.6 0.9 0.0 0.4 0.0
3006 0 C dxy 0.0 1.8 2.8 0.0 1.2 0.0
3007 0 C f0 0.0 0.0 0.0 0.2 0.0 4.7
3008 0 C f+1 0.0 0.0 0.3 0.0 0.2 0.0
3009 0 C f-1 0.0 0.0 0.1 0.0 0.1 0.0
3010 0 C f+2 10.5 0.0 0.0 0.1 0.0 1.9
3011 0 C f-2 3.4 0.0 0.0 0.2 0.0 6.0
3012 0 C f+3 0.0 0.2 0.0 0.0 0.0 0.0
3013 0 C f-3 0.0 0.0 0.1 0.0 0.5 0.0
3014 1 C s 0.0 0.0 6.0 0.0 9.7 0.0
3015 1 C pz 0.0 0.0 0.0 0.8 0.0 0.6
3016 1 C px 0.0 0.2 0.6 0.0 0.8 0.0
3017 1 C py 0.0 0.7 0.2 0.0 0.3 0.0
3018 1 C dz2 0.0 0.0 7.8 0.0 0.4 0.0
3019 1 C dxz 0.0 0.0 0.0 6.7 0.0 23.0
3020 1 C dyz 0.1 0.0 0.0 2.3 0.0 7.8
3021 1 C dx2y2 0.0 7.1 5.7 0.0 0.3 0.0
3022 1 C dxy 0.0 2.2 17.8 0.0 0.9 0.0
3023 1 C f0 0.0 0.0 0.0 0.5 0.0 0.4
3024 1 C f+1 0.0 0.0 0.1 0.0 0.4 0.0
3025 1 C f-1 0.0 0.1 0.0 0.0 0.2 0.0
3026 1 C f+2 37.2 0.0 0.0 0.2 0.0 0.2
3027 1 C f-2 11.9 0.0 0.0 0.6 0.0 0.5
3028 1 C f+3 0.0 1.5 0.0 0.0 0.0 0.0
3029 1 C f-3 0.0 0.0 0.7 0.0 1.1 0.0
3030 2 C s 0.0 0.0 0.5 0.0 3.4 0.0
3031 2 C pz 0.0 0.0 0.0 3.3 0.0 2.1
3032 2 C px 0.0 0.9 6.9 0.0 1.2 0.0
3033 2 C py 0.0 2.6 2.4 0.0 0.4 0.0
3034 2 C dz2 0.0 0.0 1.8 0.0 0.5 0.0
3035 2 C dxz 1.1 0.0 0.0 0.7 0.0 4.8
3036 2 C dyz 3.3 0.0 0.0 0.2 0.0 1.6
3037 2 C dx2y2 0.0 0.6 1.2 0.0 0.4 0.0
3038 2 C dxy 0.0 0.2 3.8 0.0 1.2 0.0
3039 2 C f0 0.0 0.0 0.0 2.9 0.0 4.2
3040 2 C f+1 0.0 0.1 3.2 0.0 0.6 0.0
3041 2 C f-1 0.0 0.4 1.1 0.0 0.2 0.0
3042 2 C f+2 16.0 0.0 0.0 1.2 0.0 1.7
3043 2 C f-2 5.1 0.0 0.0 3.6 0.0 5.4
3044 2 C f+3 0.0 7.7 0.0 0.0 0.0 0.0
3045 2 C f-3 0.0 0.0 8.2 0.0 1.5 0.0
3046 3 P s 0.0 0.0 0.8 0.0 10.7 0.0
3047 3 P pz 0.0 0.0 0.0 0.1 0.0 0.2
3048 3 P px 0.0 0.0 0.7 0.0 2.4 0.0
3049 3 P py 0.0 0.0 0.3 0.0 0.8 0.0
3050 3 P dz2 0.0 0.0 1.1 0.0 3.3 0.0
3051 3 P dxz 0.0 0.0 0.0 0.5 0.0 2.4
3052 3 P dyz 0.1 0.0 0.0 0.2 0.0 0.8
3053 3 P dx2y2 0.0 0.5 0.8 0.0 2.3 0.0
3054 3 P dxy 0.0 0.2 2.4 0.0 7.1 0.0
3055 3 P f+2 0.3 0.0 0.0 0.0 0.0 0.0
3056 4 O s 0.0 0.0 0.8 0.0 3.6 0.0
3057 4 O pz 0.0 0.0 0.0 61.4 0.0 9.8
3058 4 O px 0.0 14.5 0.5 0.0 21.1 0.0
3059 4 O py 0.0 42.7 0.2 0.0 7.2 0.0
3060 4 O dz2 0.0 0.0 0.9 0.0 0.1 0.0
3061 4 O dxz 0.1 0.0 0.0 1.2 0.0 1.2
3062 4 O dyz 0.3 0.0 0.0 0.4 0.0 0.4
3063 4 O dx2y2 0.0 1.0 1.1 0.0 0.1 0.0
3064 4 O dxy 0.0 0.3 3.4 0.0 0.4 0.0
3065 4 O f0 0.0 0.0 0.0 2.4 0.0 5.9
3066 4 O f+1 0.0 0.2 0.6 0.0 1.8 0.0
3067 4 O f-1 0.0 0.5 0.2 0.0 0.6 0.0
3068 4 O f+2 4.6 0.0 0.0 0.9 0.0 2.4
3069 4 O f-2 1.5 0.0 0.0 3.0 0.0 7.3
3070 4 O f+3 0.0 7.5 0.0 0.0 0.0 0.0
3071 4 O f-3 0.0 0.0 1.3 0.0 3.7 0.0
3072
3073 132 133 134 135 136 137
3074 5.10329 5.13295 5.51772 5.51878 5.69683 5.77182
3075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
3076 -------- -------- -------- -------- -------- --------
3077 0 C s 0.0 2.6 0.0 0.0 1.1 0.0
3078 0 C pz 0.0 0.0 0.0 0.0 0.0 3.1
3079 0 C px 0.5 3.9 0.0 0.0 4.9 0.0
3080 0 C py 1.5 1.3 0.0 0.0 1.7 0.0
3081 0 C dz2 0.0 0.0 0.0 0.0 0.1 0.0
3082 0 C dxz 0.0 0.0 0.0 0.0 0.0 11.4
3083 0 C dyz 0.0 0.0 0.0 0.0 0.0 3.8
3084 0 C dx2y2 1.9 0.0 0.0 0.0 0.1 0.0
3085 0 C dxy 0.6 0.1 0.0 0.0 0.3 0.0
3086 0 C f0 0.0 0.0 0.0 0.4 0.0 1.2
3087 0 C f+1 0.2 5.1 0.2 0.0 0.3 0.0
3088 0 C f-1 0.6 1.8 0.5 0.0 0.1 0.0
3089 0 C f+2 0.0 0.0 0.0 0.1 0.0 0.5
3090 0 C f-2 0.0 0.0 0.0 0.2 0.0 1.5
3091 0 C f+3 12.0 0.0 0.0 0.0 0.0 0.0
3092 0 C f-3 0.0 10.7 0.0 0.0 1.2 0.0
3093 1 C s 0.0 0.4 0.0 0.0 11.8 0.0
3094 1 C pz 0.0 0.0 0.0 0.0 0.0 11.6
3095 1 C px 0.1 5.2 0.0 0.0 7.4 0.0
3096 1 C py 0.4 1.8 0.0 0.0 2.4 0.0
3097 1 C dz2 0.0 0.5 0.0 0.0 1.5 0.0
3098 1 C dxz 0.0 0.0 0.0 0.0 0.0 0.2
3099 1 C dx2y2 23.7 0.3 0.0 0.0 1.1 0.0
3100 1 C dxy 7.5 1.1 0.0 0.0 3.5 0.0
3101 1 C f0 0.0 0.0 0.0 0.0 0.0 11.9
3102 1 C f+1 0.0 1.2 0.0 0.0 3.8 0.0
3103 1 C f-1 0.0 0.4 0.0 0.0 1.2 0.0
3104 1 C f+2 0.0 0.0 0.0 0.0 0.0 4.9
3105 1 C f-2 0.0 0.0 0.0 0.0 0.0 15.0
3106 1 C f+3 1.0 0.0 0.0 0.0 0.0 0.0
3107 1 C f-3 0.0 2.6 0.0 0.0 9.2 0.0
3108 2 C s 0.0 6.2 0.0 0.0 5.6 0.0
3109 2 C pz 0.0 0.0 0.0 0.0 0.0 3.8
3110 2 C px 0.5 3.2 0.0 0.0 9.8 0.0
3111 2 C py 1.7 1.1 0.0 0.0 3.3 0.0
3112 2 C dz2 0.0 2.5 0.0 0.0 0.6 0.0
3113 2 C dxz 0.0 0.0 0.0 0.0 0.0 9.5
3114 2 C dyz 0.0 0.0 0.0 0.0 0.0 3.2
3115 2 C dx2y2 4.9 1.8 0.0 0.0 0.4 0.0
3116 2 C dxy 1.6 5.6 0.0 0.0 1.2 0.0
3117 2 C f0 0.0 0.0 0.0 0.0 0.0 0.6
3118 2 C f+1 0.2 2.0 0.0 0.0 2.7 0.0
3119 2 C f-1 0.6 0.7 0.0 0.0 0.9 0.0
3120 2 C f+2 0.0 0.0 0.0 0.0 0.0 0.3
3121 2 C f-2 0.0 0.0 0.0 0.0 0.0 0.8
3122 2 C f+3 10.9 0.0 0.0 0.0 0.0 0.0
3123 2 C f-3 0.0 4.4 0.0 0.0 5.8 0.0
3124 3 P s 0.0 4.8 0.0 0.0 0.5 0.0
3125 3 P px 0.1 1.2 0.0 0.0 0.8 0.0
3126 3 P py 0.2 0.4 0.0 0.0 0.3 0.0
3127 3 P dz2 0.0 2.1 0.0 0.0 0.8 0.0
3128 3 P dxz 0.0 0.0 0.0 0.0 0.0 4.6
3129 3 P dyz 0.0 0.0 0.0 0.0 0.0 1.5
3130 3 P dx2y2 2.5 1.5 0.0 0.0 0.5 0.0
3131 3 P dxy 0.8 4.7 0.0 0.0 1.8 0.0
3132 3 P f+3 0.1 0.0 0.0 0.0 0.0 0.0
3133 3 P f-3 0.0 0.1 0.0 0.0 0.0 0.0
3134 4 O s 0.0 8.0 0.0 0.0 0.5 0.0
3135 4 O pz 0.0 0.0 0.0 0.0 0.0 0.4
3136 4 O px 2.2 1.7 0.0 0.0 0.1 0.0
3137 4 O py 6.4 0.6 0.0 0.0 0.0 0.0
3138 4 O dz2 0.0 0.7 0.0 0.0 0.2 0.0
3139 4 O dxz 0.0 0.0 0.0 0.0 0.0 4.8
3140 4 O dyz 0.0 0.0 0.0 0.0 0.0 1.6
3141 4 O dx2y2 1.2 0.6 0.0 0.0 0.4 0.0
3142 4 O dxy 0.4 1.9 0.0 0.0 1.2 0.0
3143 4 O f0 0.0 0.0 0.0 62.0 0.0 1.3
3144 4 O f+1 0.3 1.7 23.5 0.0 2.5 0.0
3145 4 O f-1 0.8 0.6 69.4 0.0 0.9 0.0
3146 4 O f+2 0.0 0.0 0.0 9.1 0.0 0.5
3147 4 O f-2 0.0 0.0 0.0 28.2 0.0 1.7
3148 4 O f+3 14.4 0.0 6.3 0.0 0.0 0.0
3149 4 O f-3 0.0 3.2 0.0 0.0 7.8 0.0
3150
3151 138 139 140 141 142 143
3152 5.77998 5.90902 6.03344 6.03769 6.13673 6.13681
3153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
3154 -------- -------- -------- -------- -------- --------
3155 0 C s 0.0 7.2 0.2 0.0 0.0 0.0
3156 0 C px 0.8 3.4 0.0 0.0 0.0 0.0
3157 0 C py 2.4 1.1 0.0 0.0 0.0 0.0
3158 0 C dz2 0.0 0.7 0.5 0.0 0.0 0.0
3159 0 C dxz 0.0 0.0 0.0 0.2 0.0 0.0
3160 0 C dyz 0.0 0.0 0.0 0.5 0.0 0.0
3161 0 C dx2y2 11.4 0.7 0.1 0.0 0.0 0.0
3162 0 C dxy 3.7 2.1 0.2 0.0 0.0 0.0
3163 0 C f+1 0.0 3.1 3.3 0.0 0.1 0.0
3164 0 C f-1 0.2 1.0 1.1 0.0 0.0 0.0
3165 0 C f+2 0.0 0.0 0.0 6.4 0.0 0.1
3166 0 C f-2 0.0 0.0 0.0 2.1 0.0 0.0
3167 0 C f+3 3.0 0.0 0.0 0.0 0.0 0.0
3168 0 C f-3 0.0 4.3 4.2 0.0 0.1 0.0
3169 1 C s 0.0 14.1 0.1 0.0 0.0 0.0
3170 1 C px 2.8 6.5 0.1 0.0 0.0 0.0
3171 1 C py 8.8 2.2 0.0 0.0 0.0 0.0
3172 1 C dz2 0.0 1.6 0.1 0.0 0.0 0.0
3173 1 C dyz 0.0 0.0 0.0 0.1 0.0 0.0
3174 1 C dx2y2 0.2 1.1 0.0 0.0 0.0 0.0
3175 1 C dxy 0.1 3.6 0.0 0.0 0.0 0.0
3176 1 C f+1 0.5 1.8 1.3 0.0 0.1 0.0
3177 1 C f-1 1.5 0.6 0.5 0.0 0.0 0.0
3178 1 C f+2 0.0 0.0 0.0 1.5 0.0 0.1
3179 1 C f-2 0.0 0.0 0.0 0.5 0.0 0.0
3180 1 C f+3 29.8 0.0 0.0 0.0 0.0 0.0
3181 1 C f-3 0.0 4.9 0.3 0.0 0.0 0.0
3182 2 C s 0.0 2.8 0.0 0.0 0.0 0.0
3183 2 C px 0.9 1.5 0.0 0.0 0.0 0.0
3184 2 C py 2.8 0.5 0.0 0.0 0.0 0.0
3185 2 C dz2 0.0 1.7 0.1 0.0 0.0 0.0
3186 2 C dx2y2 9.6 1.3 0.0 0.0 0.0 0.0
3187 2 C dxy 3.0 4.2 0.0 0.0 0.0 0.0
3188 2 C f+2 0.0 0.0 0.0 0.2 0.0 0.1
3189 2 C f+3 1.6 0.0 0.0 0.0 0.0 0.0
3190 2 C f-3 0.0 0.3 0.1 0.0 0.1 0.0
3191 3 P s 0.0 0.4 0.0 0.0 0.0 0.0
3192 3 P px 0.0 0.2 0.0 0.0 0.0 0.0
3193 3 P dz2 0.0 0.0 0.9 0.0 74.3 0.0
3194 3 P dxz 0.0 0.0 0.0 0.4 0.0 25.0
3195 3 P dyz 0.0 0.0 0.0 1.2 0.0 73.3
3196 3 P dx2y2 4.7 0.0 0.1 0.0 5.8 0.0
3197 3 P dxy 1.4 0.0 0.4 0.0 18.3 0.0
3198 4 O s 0.0 3.5 0.1 0.0 0.0 0.0
3199 4 O px 0.1 9.8 0.1 0.0 0.0 0.0
3200 4 O py 0.3 3.3 0.0 0.0 0.0 0.0
3201 4 O dz2 0.0 0.6 5.2 0.0 0.1 0.0
3202 4 O dxz 0.0 0.0 0.0 1.5 0.0 0.0
3203 4 O dyz 0.0 0.0 0.0 4.4 0.0 0.1
3204 4 O dx2y2 4.9 1.0 0.2 0.0 0.0 0.0
3205 4 O dxy 1.5 3.0 0.7 0.0 0.0 0.0
3206 4 O f+1 0.0 2.9 36.7 0.0 0.4 0.0
3207 4 O f-1 0.2 1.0 12.4 0.0 0.2 0.0
3208 4 O f+2 0.0 0.0 0.0 61.2 0.0 0.8
3209 4 O f-2 0.0 0.0 0.0 19.7 0.0 0.3
3210 4 O f+3 3.4 0.0 0.0 0.0 0.0 0.0
3211 4 O f-3 0.0 1.5 30.6 0.0 0.4 0.0
3212
3213 144 145 146 147 148 149
3214 6.37460 6.44380 6.45329 6.75013 6.75729 6.95961
3215 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
3216 -------- -------- -------- -------- -------- --------
3217 0 C s 7.2 0.0 0.0 0.3 0.0 16.6
3218 0 C pz 0.0 0.2 0.0 0.0 0.0 0.0
3219 0 C px 6.9 0.0 0.0 0.0 0.0 1.6
3220 0 C py 2.3 0.0 0.1 0.0 0.0 0.5
3221 0 C dz2 0.0 0.0 0.0 0.2 0.0 4.1
3222 0 C dxz 0.0 0.4 0.0 0.0 0.0 0.0
3223 0 C dyz 0.0 0.1 0.0 0.0 0.1 0.0
3224 0 C dx2y2 0.0 0.0 0.4 0.1 0.0 3.1
3225 0 C dxy 0.1 0.0 0.1 0.3 0.0 9.5
3226 0 C f+1 0.2 0.0 0.0 0.3 0.0 0.2
3227 0 C f-1 0.1 0.0 0.0 0.1 0.0 0.1
3228 0 C f+2 0.0 0.0 0.0 0.0 0.3 0.0
3229 0 C f-2 0.0 0.0 0.0 0.0 0.1 0.0
3230 0 C f-3 0.6 0.0 0.0 0.0 0.0 0.6
3231 1 C s 9.0 0.0 0.0 0.0 0.0 0.5
3232 1 C pz 0.0 0.7 0.0 0.0 0.0 0.0
3233 1 C px 0.3 0.0 0.2 0.0 0.0 1.5
3234 1 C py 0.1 0.0 0.5 0.0 0.0 0.5
3235 1 C dz2 1.2 0.0 0.0 0.0 0.0 0.4
3236 1 C dxz 0.0 1.0 0.0 0.0 0.0 0.0
3237 1 C dyz 0.0 0.3 0.0 0.0 0.0 0.0
3238 1 C dx2y2 0.9 0.0 1.0 0.0 0.0 0.3
3239 1 C dxy 2.7 0.0 0.3 0.0 0.0 0.9
3240 1 C f0 0.0 0.6 0.0 0.0 0.0 0.0
3241 1 C f+1 0.3 0.0 0.0 0.0 0.0 0.6
3242 1 C f-1 0.1 0.0 0.1 0.0 0.0 0.2
3243 1 C f+2 0.0 0.2 0.0 0.0 0.0 0.0
3244 1 C f-2 0.0 0.7 0.0 0.0 0.0 0.0
3245 1 C f+3 0.0 0.0 1.4 0.0 0.0 0.0
3246 1 C f-3 0.5 0.0 0.0 0.1 0.0 1.3
3247 2 C s 9.4 0.0 0.0 0.0 0.0 1.1
3248 2 C pz 0.0 1.3 0.0 0.0 0.0 0.0
3249 2 C px 0.4 0.0 0.3 0.0 0.0 0.9
3250 2 C py 0.1 0.0 1.0 0.0 0.0 0.3
3251 2 C dz2 0.2 0.0 0.0 0.0 0.0 0.1
3252 2 C dxz 0.0 0.8 0.0 0.0 0.0 0.0
3253 2 C dyz 0.0 0.3 0.0 0.0 0.0 0.0
3254 2 C dx2y2 0.1 0.0 0.8 0.0 0.0 0.0
3255 2 C dxy 0.4 0.0 0.3 0.0 0.0 0.1
3256 2 C f0 0.0 1.3 0.0 0.0 0.0 0.0
3257 2 C f-1 0.0 0.0 0.2 0.0 0.0 0.0
3258 2 C f+2 0.0 0.5 0.0 0.0 0.0 0.0
3259 2 C f-2 0.0 1.7 0.0 0.0 0.0 0.0
3260 2 C f+3 0.0 0.0 3.3 0.0 0.0 0.0
3261 2 C f-3 0.0 0.0 0.0 0.0 0.0 0.2
3262 3 P s 0.2 0.0 0.0 0.0 0.0 0.0
3263 3 P pz 0.0 0.4 0.0 0.0 0.0 0.0
3264 3 P py 0.0 0.0 0.3 0.0 0.0 0.0
3265 3 P dz2 7.1 0.0 0.0 0.0 0.0 0.1
3266 3 P dxz 0.0 65.3 0.0 0.0 0.0 0.0
3267 3 P dyz 0.0 22.3 0.0 0.0 0.0 0.0
3268 3 P dx2y2 5.5 0.0 66.5 0.0 0.0 0.1
3269 3 P dxy 17.7 0.0 21.0 0.0 0.0 0.2
3270 3 P f+3 0.0 0.0 0.2 0.0 0.0 0.0
3271 4 O s 16.4 0.0 0.0 0.1 0.0 2.1
3272 4 O px 3.2 0.0 0.0 0.1 0.0 5.6
3273 4 O py 1.1 0.0 0.0 0.0 0.0 1.9
3274 4 O dz2 1.0 0.0 0.0 66.9 0.0 9.9
3275 4 O dxz 0.0 1.2 0.0 0.0 23.9 0.0
3276 4 O dyz 0.0 0.4 0.0 0.0 70.5 0.0
3277 4 O dx2y2 1.0 0.0 1.3 6.3 0.0 2.4
3278 4 O dxy 3.2 0.0 0.4 19.5 0.0 7.5
3279 4 O f+1 0.1 0.0 0.0 3.2 0.0 6.8
3280 4 O f-1 0.0 0.0 0.0 1.1 0.0 2.3
3281 4 O f+2 0.0 0.0 0.0 0.0 3.7 0.0
3282 4 O f-2 0.0 0.0 0.0 0.0 1.2 0.0
3283 4 O f-3 0.0 0.0 0.0 1.2 0.0 15.6
3284
3285 150 151 152 153 154 155
3286 7.29393 7.29402 7.50903 7.51440 7.61747 7.89595
3287 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
3288 -------- -------- -------- -------- -------- --------
3289 0 C s 0.0 0.0 0.0 0.0 3.6 3.0
3290 0 C pz 0.0 0.5 9.2 0.0 0.0 0.0
3291 0 C px 0.2 0.0 0.0 2.3 4.1 1.5
3292 0 C py 0.5 0.0 0.0 6.9 1.4 0.5
3293 0 C dz2 0.0 0.0 0.0 0.0 0.2 0.1
3294 0 C dxz 0.0 2.4 3.1 0.0 0.0 0.0
3295 0 C dyz 0.0 0.8 1.1 0.0 0.0 0.0
3296 0 C dx2y2 2.5 0.0 0.0 3.1 0.1 0.0
3297 0 C dxy 0.8 0.0 0.0 1.0 0.4 0.1
3298 0 C f0 0.0 0.1 5.8 0.0 0.0 0.0
3299 0 C f+1 0.0 0.0 0.0 0.2 1.1 0.3
3300 0 C f-1 0.0 0.0 0.0 0.7 0.4 0.1
3301 0 C f+2 0.0 0.0 2.4 0.0 0.0 0.0
3302 0 C f-2 0.0 0.1 7.3 0.0 0.0 0.0
3303 0 C f+3 0.2 0.0 0.0 14.5 0.0 0.0
3304 0 C f-3 0.0 0.0 0.0 0.0 2.7 0.7
3305 1 C s 0.0 0.0 0.0 0.0 2.3 3.5
3306 1 C pz 0.0 1.1 3.2 0.0 0.0 0.0
3307 1 C px 0.3 0.0 0.0 0.8 0.5 0.3
3308 1 C py 0.8 0.0 0.0 2.4 0.2 0.1
3309 1 C dz2 0.0 0.0 0.0 0.0 0.1 0.5
3310 1 C dxz 0.0 0.1 1.8 0.0 0.0 0.0
3311 1 C dyz 0.0 0.0 0.6 0.0 0.0 0.0
3312 1 C dx2y2 0.2 0.0 0.0 1.8 0.1 0.3
3313 1 C dxy 0.1 0.0 0.0 0.6 0.2 1.0
3314 1 C f0 0.0 0.3 0.6 0.0 0.0 0.0
3315 1 C f+2 0.0 0.1 0.3 0.0 0.0 0.0
3316 1 C f-2 0.0 0.4 0.8 0.0 0.0 0.0
3317 1 C f+3 0.8 0.0 0.0 1.5 0.0 0.0
3318 2 C s 0.0 0.0 0.0 0.0 1.3 13.2
3319 2 C px 0.0 0.0 0.0 0.0 0.6 8.6
3320 2 C py 0.1 0.0 0.0 0.1 0.2 2.9
3321 2 C dxz 0.0 0.2 0.3 0.0 0.0 0.0
3322 2 C dx2y2 0.2 0.0 0.0 0.3 0.0 0.1
3323 2 C dxy 0.1 0.0 0.0 0.1 0.1 0.2
3324 2 C f+1 0.0 0.0 0.0 0.0 0.0 0.3
3325 2 C f+3 0.1 0.0 0.0 0.0 0.0 0.0
3326 2 C f-3 0.0 0.0 0.0 0.0 0.0 0.6
3327 3 P s 0.0 0.0 0.0 0.0 1.1 12.0
3328 3 P px 0.0 0.0 0.0 0.0 0.4 4.4
3329 3 P py 0.0 0.0 0.0 0.0 0.2 1.5
3330 3 P dz2 0.0 0.0 0.0 0.0 1.1 8.5
3331 3 P dxz 0.0 0.2 0.2 0.0 0.0 0.0
3332 3 P dx2y2 0.3 0.0 0.0 0.2 0.8 6.2
3333 3 P dxy 0.1 0.0 0.0 0.1 2.5 19.3
3334 3 P f-3 0.0 0.0 0.0 0.0 0.0 0.1
3335 4 O s 0.0 0.0 0.0 0.0 3.8 6.0
3336 4 O pz 0.0 2.5 8.3 0.0 0.0 0.0
3337 4 O px 0.6 0.0 0.0 2.1 3.2 0.1
3338 4 O py 1.7 0.0 0.0 6.2 1.1 0.0
3339 4 O dz2 0.0 0.0 0.0 0.0 12.3 0.8
3340 4 O dxz 0.0 56.3 11.3 0.0 0.0 0.0
3341 4 O dyz 0.0 19.1 3.8 0.0 0.0 0.0
3342 4 O dx2y2 56.8 0.0 0.0 11.5 8.8 0.6
3343 4 O dxy 18.3 0.0 0.0 3.7 27.2 1.8
3344 4 O f0 0.0 5.8 14.9 0.0 0.0 0.0
3345 4 O f+1 0.2 0.0 0.0 0.6 4.9 0.2
3346 4 O f-1 0.7 0.0 0.0 1.9 1.7 0.1
3347 4 O f+2 0.0 2.4 6.1 0.0 0.0 0.0
3348 4 O f-2 0.0 7.3 18.8 0.0 0.0 0.0
3349 4 O f+3 14.4 0.0 0.0 37.1 0.0 0.0
3350 4 O f-3 0.0 0.0 0.0 0.0 11.1 0.4
3351
3352 156 157 158
3353 14.17805 15.40630 16.15727
3354 0.00000 0.00000 0.00000
3355 -------- -------- --------
3356 0 C s 10.7 40.8 0.3
3357 0 C px 12.7 0.3 3.3
3358 0 C py 4.3 0.1 1.1
3359 0 C dz2 0.0 0.9 0.0
3360 0 C dx2y2 0.0 0.7 0.0
3361 0 C dxy 0.0 2.1 0.1
3362 0 C f+1 0.3 0.0 0.1
3363 0 C f-3 0.7 0.1 0.3
3364 1 C s 2.0 16.6 35.3
3365 1 C px 13.2 3.4 5.0
3366 1 C py 4.5 1.2 1.7
3367 1 C dz2 0.0 0.2 0.4
3368 1 C dx2y2 0.0 0.2 0.3
3369 1 C dxy 0.1 0.5 1.0
3370 1 C f+1 0.1 0.1 0.1
3371 1 C f-3 0.3 0.1 0.1
3372 2 C s 13.1 0.4 28.7
3373 2 C px 1.1 0.1 6.6
3374 2 C py 0.4 0.0 2.2
3375 2 C dz2 0.1 0.0 0.4
3376 2 C dx2y2 0.1 0.0 0.3
3377 2 C dxy 0.2 0.0 0.9
3378 2 C f-3 0.0 0.0 0.1
3379 4 O s 33.2 27.3 9.4
3380 4 O px 1.3 3.1 1.0
3381 4 O py 0.4 1.0 0.3
3382 4 O dz2 0.2 0.1 0.1
3383 4 O dx2y2 0.1 0.1 0.1
3384 4 O dxy 0.4 0.3 0.2
3385
3386----------------------------
3387LOEWDIN REDUCED ACTIVE MOs
3388----------------------------
3389
3390 12 13 14 15 16 17
3391 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
3392 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
3393 -------- -------- -------- -------- -------- --------
3394 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
3395 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
3396 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
3397 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
3398 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
3399 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
3400 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
3401 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
3402 2 C px 6.7 0.0 7.7 0.0 2.6 23.1
3403 2 C py 2.3 0.0 22.8 0.0 7.6 7.8
3404 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
3405 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
3406 3 P px 10.1 0.0 1.7 0.0 13.7 29.6
3407 3 P py 3.5 0.0 4.9 0.0 39.8 10.2
3408 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
3409
3410 18 19 20 21 22 23
3411 -1.04736 -0.61309 -0.18104 0.52659 1.06260 0.80333
3412 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
3413 -------- -------- -------- -------- -------- --------
3414 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
3415 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
3416 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
3417 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
3418 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
3419 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
3420 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
3421 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
3422 2 C px 0.0 0.1 0.0 0.3 0.1 21.5
3423 2 C py 0.0 0.4 0.0 0.9 0.0 7.2
3424 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
3425 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
3426 3 P px 0.0 0.2 0.0 0.9 0.0 24.1
3427 3 P py 0.0 0.6 0.0 2.7 0.0 8.3
3428 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
3429 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
3430 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
3431
3432 24 25 26 27 28 29
3433 1.87558 0.05995 0.15985 0.22547 0.27501 0.29593
3434 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
3435 -------- -------- -------- -------- -------- --------
3436 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
3437 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
3438 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
3439 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
3440 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
3441 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
3442 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
3443 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
3444 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
3445 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
3446 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
3447 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
3448 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
3449 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
3450 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
3451 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
3452 3 P px 0.0 0.0 7.4 18.5 15.4 0.0
3453 3 P py 0.0 0.0 21.3 6.3 5.3 0.0
3454 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
3455 3 P dx2y2 0.0 0.0 16.6 0.5 0.5 0.0
3456 3 P dxy 0.0 0.0 5.2 1.7 1.6 0.0
3457 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
3458 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
3459 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
3460 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
3461 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
3462
3463------------------------------------------------------------------------------
3464 ORCA POPULATION ANALYSIS
3465------------------------------------------------------------------------------
3466Input electron density ... c3po-opt-freq-casscf-tz.scfp
3467Input spin density ... c3po-opt-freq-casscf-tz.scfr
3468BaseName (.gbw .S,...) ... c3po-opt-freq-casscf-tz
3469
3470 ********************************
3471 * MULLIKEN POPULATION ANALYSIS *
3472 ********************************
3473
3474------------------------------------------
3475MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES
3476------------------------------------------
3477 0 C : 0.380854 0.043918
3478 1 C : 0.278727 0.114403
3479 2 C : -0.437643 0.069288
3480 3 P : -0.015918 0.744400
3481 4 O : -0.206020 0.027990
3482 5 -: 0.000000 0.000000
3483Sum of atomic charges : -0.0000000
3484Sum of atomic spin densities: 1.0000000
3485
3486---------------------------------------------------
3487MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
3488---------------------------------------------------
3489CHARGE
3490 0 C s : 3.150549 s : 3.150549
3491 pz : 0.640863 p : 2.246413
3492 px : 0.806448
3493 py : 0.799102
3494 dz2 : 0.006213 d : 0.202188
3495 dxz : 0.058841
3496 dyz : 0.019929
3497 dx2y2 : 0.078868
3498 dxy : 0.038337
3499 f0 : 0.003180 f : 0.019996
3500 f+1 : 0.000656
3501 f-1 : 0.000526
3502 f+2 : 0.001435
3503 f-2 : 0.004445
3504 f+3 : 0.008270
3505 f-3 : 0.001484
3506 1 C s : 2.925947 s : 2.925947
3507 pz : 1.091203 p : 2.745713
3508 px : 0.602588
3509 py : 1.051922
3510 dz2 : 0.001218 d : 0.037612
3511 dxz : 0.008820
3512 dyz : 0.003005
3513 dx2y2 : 0.016707
3514 dxy : 0.007861
3515 f0 : 0.001589 f : 0.012002
3516 f+1 : 0.000706
3517 f-1 : 0.000376
3518 f+2 : 0.000760
3519 f-2 : 0.002373
3520 f+3 : 0.004534
3521 f-3 : 0.001664
3522 2 C s : 3.586493 s : 3.586493
3523 pz : 0.805268 p : 2.736152
3524 px : 1.014702
3525 py : 0.916182
3526 dz2 : 0.003061 d : 0.104478
3527 dxz : 0.025947
3528 dyz : 0.008850
3529 dx2y2 : 0.045439
3530 dxy : 0.021181
3531 f0 : 0.001238 f : 0.010520
3532 f+1 : 0.000854
3533 f-1 : 0.000409
3534 f+2 : 0.000583
3535 f-2 : 0.001833
3536 f+3 : 0.003653
3537 f-3 : 0.001949
3538 3 P s : 5.900920 s : 5.900920
3539 pz : 2.796473 p : 8.984697
3540 px : 2.996591
3541 py : 3.191633
3542 dz2 : 0.014827 d : 0.118334
3543 dxz : 0.019175
3544 dyz : 0.006542
3545 dx2y2 : 0.038686
3546 dxy : 0.039105
3547 f0 : 0.000692 f : 0.011967
3548 f+1 : 0.001319
3549 f-1 : 0.000497
3550 f+2 : 0.000498
3551 f-2 : 0.001566
3552 f+3 : 0.004100
3553 f-3 : 0.003295
3554 4 O s : 3.796619 s : 3.796619
3555 pz : 1.481696 p : 4.366912
3556 px : 1.403640
3557 py : 1.481576
3558 dz2 : 0.003799 d : 0.039745
3559 dxz : 0.009277
3560 dyz : 0.003143
3561 dx2y2 : 0.011591
3562 dxy : 0.011936
3563 f0 : 0.000278 f : 0.002744
3564 f+1 : 0.000316
3565 f-1 : 0.000134
3566 f+2 : 0.000123
3567 f-2 : 0.000382
3568 f+3 : 0.000730
3569 f-3 : 0.000781
3570 5 -
3571
3572SPIN
3573 0 C s : 0.000147 s : 0.000147
3574 pz : 0.035921 p : 0.035876
3575 px : -0.000045
3576 py : -0.000001
3577 dz2 : 0.000005 d : 0.007867
3578 dxz : 0.005863
3579 dyz : 0.001985
3580 dx2y2 : 0.000006
3581 dxy : 0.000009
3582 f0 : 0.000009 f : 0.000028
3583 f+1 : -0.000001
3584 f-1 : -0.000000
3585 f+2 : 0.000006
3586 f-2 : 0.000019
3587 f+3 : 0.000000
3588 f-3 : -0.000004
3589 1 C s : -0.000150 s : -0.000150
3590 pz : 0.117659 p : 0.110309
3591 px : -0.005492
3592 py : -0.001858
3593 dz2 : 0.000017 d : 0.004204
3594 dxz : 0.003101
3595 dyz : 0.001050
3596 dx2y2 : 0.000010
3597 dxy : 0.000026
3598 f0 : 0.000011 f : 0.000040
3599 f+1 : -0.000001
3600 f-1 : -0.000000
3601 f+2 : 0.000008
3602 f-2 : 0.000023
3603 f+3 : -0.000000
3604 f-3 : -0.000002
3605 2 C s : 0.001517 s : 0.001517
3606 pz : 0.057946 p : 0.042777
3607 px : -0.011339
3608 py : -0.003830
3609 dz2 : -0.000038 d : 0.024954
3610 dxz : 0.018706
3611 dyz : 0.006381
3612 dx2y2 : -0.000023
3613 dxy : -0.000072
3614 f0 : 0.000038 f : 0.000040
3615 f+1 : -0.000026
3616 f-1 : -0.000009
3617 f+2 : 0.000020
3618 f-2 : 0.000064
3619 f+3 : -0.000000
3620 f-3 : -0.000048
3621 3 P s : 0.003058 s : 0.003058
3622 pz : 0.716626 p : 0.734195
3623 px : 0.013069
3624 py : 0.004499
3625 dz2 : 0.000201 d : 0.006782
3626 dxz : 0.004373
3627 dyz : 0.001492
3628 dx2y2 : 0.000172
3629 dxy : 0.000544
3630 f0 : -0.000114 f : 0.000366
3631 f+1 : -0.000002
3632 f-1 : -0.000001
3633 f+2 : 0.000107
3634 f-2 : 0.000337
3635 f+3 : 0.000000
3636 f-3 : 0.000039
3637 4 O s : 0.000003 s : 0.000003
3638 pz : 0.028151 p : 0.028202
3639 px : 0.000053
3640 py : -0.000002
3641 dz2 : -0.000005 d : -0.000204
3642 dxz : -0.000128
3643 dyz : -0.000043
3644 dx2y2 : -0.000007
3645 dxy : -0.000022
3646 f0 : -0.000002 f : -0.000011
3647 f+1 : -0.000001
3648 f-1 : -0.000000
3649 f+2 : -0.000001
3650 f-2 : -0.000004
3651 f+3 : 0.000000
3652 f-3 : -0.000003
3653 5 -
3654
3655------------------------
3656MULLIKEN OVERLAP CHARGES
3657------------------------
3658B( 0-C , 1-C ) : 1.0404 B( 0-C , 2-C ) : -0.9851 B( 0-C , 4-O ) : 1.2052
3659B( 1-C , 2-C ) : 0.1584 B( 1-C , 3-P ) : -0.2115 B( 2-C , 3-P ) : 1.2424
3660
3661
3662
3663 *******************************
3664 * LOEWDIN POPULATION ANALYSIS *
3665 *******************************
3666
3667-----------------------------------------
3668LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES
3669-----------------------------------------
3670 0 C : -0.175190 0.062411
3671 1 C : -0.175725 0.100785
3672 2 C : -0.224985 0.142164
3673 3 P : 0.246043 0.667864
3674 4 O : 0.329857 0.026776
3675 5 -: 0.000000 0.000000
3676
3677--------------------------------------------------
3678LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
3679--------------------------------------------------
3680CHARGE
3681 0 C s : 2.796410 s : 2.796410
3682 pz : 0.652950 p : 2.546868
3683 px : 1.030329
3684 py : 0.863589
3685 dz2 : 0.048163 d : 0.731915
3686 dxz : 0.180845
3687 dyz : 0.061239
3688 dx2y2 : 0.259597
3689 dxy : 0.182071
3690 f0 : 0.011880 f : 0.099997
3691 f+1 : 0.010732
3692 f-1 : 0.004871
3693 f+2 : 0.004948
3694 f-2 : 0.015331
3695 f+3 : 0.029148
3696 f-3 : 0.023087
3697 1 C s : 2.756899 s : 2.756899
3698 pz : 0.925953 p : 3.097307
3699 px : 1.100688
3700 py : 1.070665
3701 dz2 : 0.029321 d : 0.273263
3702 dxz : 0.046121
3703 dyz : 0.015681
3704 dx2y2 : 0.092602
3705 dxy : 0.089537
3706 f0 : 0.004599 f : 0.048257
3707 f+1 : 0.006434
3708 f-1 : 0.002689
3709 f+2 : 0.001942
3710 f-2 : 0.006061
3711 f+3 : 0.012373
3712 f-3 : 0.014158
3713 2 C s : 2.886254 s : 2.886254
3714 pz : 0.772895 p : 2.860968
3715 px : 1.151923
3716 py : 0.936150
3717 dz2 : 0.026762 d : 0.441392
3718 dxz : 0.094144
3719 dyz : 0.032110
3720 dx2y2 : 0.177248
3721 dxy : 0.111129
3722 f0 : 0.003661 f : 0.036370
3723 f+1 : 0.004199
3724 f-1 : 0.001887
3725 f+2 : 0.001542
3726 f-2 : 0.004844
3727 f+3 : 0.011148
3728 f-3 : 0.009088
3729 3 P s : 5.482513 s : 5.482513
3730 pz : 2.744454 p : 9.032982
3731 px : 3.109282
3732 py : 3.179245
3733 dz2 : 0.029893 d : 0.199575
3734 dxz : 0.030172
3735 dyz : 0.010294
3736 dx2y2 : 0.054131
3737 dxy : 0.075085
3738 f0 : 0.003500 f : 0.038887
3739 f+1 : 0.005707
3740 f-1 : 0.002249
3741 f+2 : 0.001462
3742 f-2 : 0.004598
3743 f+3 : 0.008491
3744 f-3 : 0.012879
3745 4 O s : 3.350214 s : 3.350214
3746 pz : 1.352815 p : 4.240091
3747 px : 1.467416
3748 py : 1.419859
3749 dz2 : 0.009289 d : 0.073342
3750 dxz : 0.010980
3751 dyz : 0.003719
3752 dx2y2 : 0.022678
3753 dxy : 0.026676
3754 f0 : 0.000465 f : 0.006496
3755 f+1 : 0.000922
3756 f-1 : 0.000386
3757 f+2 : 0.000195
3758 f-2 : 0.000605
3759 f+3 : 0.001824
3760 f-3 : 0.002100
3761 5 -
3762
3763SPIN
3764 0 C s : 0.000001 s : 0.000001
3765 pz : 0.035217 p : 0.035210
3766 px : -0.000014
3767 py : 0.000007
3768 dz2 : -0.000000 d : 0.027204
3769 dxz : 0.020322
3770 dyz : 0.006880
3771 dx2y2 : 0.000003
3772 dxy : -0.000001
3773 f0 : 0.000000 f : -0.000005
3774 f+1 : -0.000001
3775 f-1 : -0.000000
3776 f+2 : 0.000000
3777 f-2 : 0.000001
3778 f+3 : -0.000001
3779 f-3 : -0.000004
3780 1 C s : 0.000019 s : 0.000019
3781 pz : 0.087779 p : 0.087816
3782 px : 0.000026
3783 py : 0.000011
3784 dz2 : -0.000029 d : 0.012893
3785 dxz : 0.009711
3786 dyz : 0.003303
3787 dx2y2 : -0.000022
3788 dxy : -0.000070
3789 f0 : 0.000027 f : 0.000057
3790 f+1 : -0.000000
3791 f-1 : -0.000000
3792 f+2 : 0.000007
3793 f-2 : 0.000024
3794 f+3 : 0.000000
3795 f-3 : -0.000000
3796 2 C s : -0.003644 s : -0.003644
3797 pz : 0.057710 p : 0.052576
3798 px : -0.003842
3799 py : -0.001291
3800 dz2 : 0.000002 d : 0.093081
3801 dxz : 0.069388
3802 dyz : 0.023669
3803 dx2y2 : 0.000006
3804 dxy : 0.000017
3805 f0 : 0.000038 f : 0.000151
3806 f+1 : 0.000006
3807 f-1 : 0.000002
3808 f+2 : 0.000020
3809 f-2 : 0.000063
3810 f+3 : 0.000000
3811 f-3 : 0.000021
3812 3 P s : 0.000688 s : 0.000688
3813 pz : 0.656828 p : 0.667303
3814 px : 0.007787
3815 py : 0.002688
3816 dz2 : -0.000369 d : 0.000459
3817 dxz : 0.001333
3818 dyz : 0.000455
3819 dx2y2 : -0.000230
3820 dxy : -0.000729
3821 f0 : 0.000034 f : -0.000585
3822 f+1 : -0.000195
3823 f-1 : -0.000067
3824 f+2 : 0.000010
3825 f-2 : 0.000033
3826 f+3 : -0.000000
3827 f-3 : -0.000400
3828 4 O s : 0.000006 s : 0.000006
3829 pz : 0.025206 p : 0.025262
3830 px : 0.000055
3831 py : 0.000001
3832 dz2 : -0.000006 d : 0.001394
3833 dxz : 0.001067
3834 dyz : 0.000361
3835 dx2y2 : -0.000007
3836 dxy : -0.000023
3837 f0 : 0.000045 f : 0.000114
3838 f+1 : -0.000001
3839 f-1 : -0.000000
3840 f+2 : 0.000018
3841 f-2 : 0.000056
3842 f+3 : 0.000000
3843 f-3 : -0.000003
3844 5 -
3845
3846---------------------------------
3847LOEWDIN BOND ORDERS (THRESH 0.050000)
3848---------------------------------
3849B( 0-C , 1-C ) : 1.9318 B( 0-C , 2-C ) : 0.4016 B( 0-C , 3-P ) : 0.1017
3850B( 0-C , 4-O ) : 2.8953 B( 1-C , 2-C ) : 2.1328 B( 1-C , 3-P ) : 0.3096
3851B( 1-C , 4-O ) : 0.2239 B( 2-C , 3-P ) : 2.3005 B( 2-C , 4-O ) : 0.0612
3852
3853
3854
3855 *****************************
3856 * MAYER POPULATION ANALYSIS *
3857 *****************************
3858
3859 NA - Mulliken gross atomic population
3860 ZA - Total nuclear charge
3861 QA - Mulliken gross atomic charge
3862 VA - Mayer's total valence
3863 BVA - Mayer's bonded valence
3864 FA - Mayer's free valence
3865
3866 ATOM NA ZA QA VA BVA FA
3867 0 C 5.6191 6.0000 0.3809 3.7085 3.6412 0.0673
3868 1 C 5.7213 6.0000 0.2787 3.2464 3.2312 0.0153
3869 2 C 6.4376 6.0000 -0.4376 3.3822 3.3527 0.0295
3870 3 P 15.0159 15.0000 -0.0159 2.7425 2.2003 0.5421
3871 4 O 8.2060 8.0000 -0.2060 2.4124 2.3064 0.1060
3872 5 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3873
3874 Mayer bond orders larger than 0.100000
3875B( 0-C , 1-C ) : 1.5328 B( 0-C , 3-P ) : 0.1092 B( 0-C , 4-O ) : 2.0389
3876B( 1-C , 2-C ) : 1.4256 B( 1-C , 3-P ) : 0.1091 B( 1-C , 4-O ) : 0.1636
3877B( 2-C , 3-P ) : 1.9225
3878
3879
3880-------------------------------------------------------------
3881 Forming the transition density ... done in 0.000397 sec
3882-------------------------------------------------------------
3883
3884
3885
3886==========================================
3887CASSCF UV, CD spectra and dipole moments
3888==========================================
3889-------------------
3890ABSORPTION SPECTRUM
3891-------------------
3892
3893Center of mass = ( 0.0000, -0.0000, 0.0000)
3894Nuclear contribution to the dipole moment = -1.798470, -1.049249, -0.000000 au
3895
3896Calculating the Dipole integrals ... done
3897Transforming integrals ... done
3898Calculating the Linear Momentum integrals ... done
3899Transforming integrals ... done
3900Calculating the Angular Momentum integrals ... done
3901Transforming integrals ... done
3902
3903------------------------------------------------------------------------------
3904 DIPOLE MOMENTS
3905------------------------------------------------------------------------------
3906 Root Block TX TY TZ |T|
3907 (Debye) (Debye) (Debye) (Debye)
3908------------------------------------------------------------------------------
3909 0 0 -0.10030 -0.05689 -0.00007 0.11531
3910
3911--------------
3912CASSCF TIMINGS
3913--------------
3914
3915Total time ... 12.8 sec
3916Sum of individual times ... 12.6 sec ( 98.5%)
3917
3918Calculation of AO operators
3919 F(Core) operator ... 2.6 sec ( 19.9%)
3920 G(Act) operator ... 2.5 sec ( 19.7%)
3921 J(AO) operators ... 0.0 sec ( 0.0%)
3922Calculation of MO transformed quantities
3923 J(MO) operators ... 7.3 sec ( 56.6%)
3924 (pq|rs) integrals ... 0.0 sec ( 0.0%)
3925 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
3926Configuration interaction steps
3927 CI-setup phase ... 0.0 sec ( 0.1%)
3928 CI-solution phase ... 0.3 sec ( 2.0%)
3929 Generation of densities ... 0.0 sec ( 0.1%)
3930Orbital improvement steps
3931 Orbital gradient ... 0.0 sec ( 0.0%)
3932 O(1) converger ... 0.0 sec ( 0.0%)
3933Properties ... 0.0 sec ( 0.0%)
3934 SOC integral calculation ... 0.0 sec ( 0.0%)
3935 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
3936 SOC RMEs ... 0.0 sec ( 0.0%)
3937
3938Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
3939
3940------------------------- --------------------
3941FINAL SINGLE POINT ENERGY -529.225958774665
3942------------------------- --------------------
3943
3944
3945
3946 ************************************************************
3947 * Program running with 4 parallel MPI-processes *
3948 * working on a common directory *
3949 ************************************************************
3950------------------------------------------------------------------------------
3951 ORCA SCF GRADIENT CALCULATION
3952------------------------------------------------------------------------------
3953
3954SHARK General Contraction Test: (Partially) Generally contracted basis detected
3955 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
3956 -> Initialize Partial General Contraction ... ok
3957 -> Checking for pre-screening matrix
3958 -> Pre-screening matrix found on disk - Trying to read with NShells=92
3959 -> Passing Pre-screening matrix on to SHARK ...ok
3960 -> Leaving CheckPreScreeningMatrix
3961 -> Pre-screening check done
3962 -> done initializing partial contraction
3963SHARK Warning: The basis set dimension has changed.
3964 -> Pre-screening successfully read from disk
3965 -> Pre-screening set to shark
3966 -> Redoing Shell Pair Data ... ok
3967----------------------
3968SHARK INTEGRAL PACKAGE
3969----------------------
3970
3971Number of atoms ... 6
3972Number of basis functions ... 208
3973Number of shells ... 92
3974Maximum angular momentum ... 3
3975Integral batch strategy ... SHARK/LIBINT Hybrid
3976RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
3977Printlevel ... 2
3978Contraction scheme used ... PARTIAL GENERAL contraction
3979Coulomb Range Separation ... NOT USED
3980Exchange Range Separation ... NOT USED
3981Finite Nucleus Model ... NOT USED
3982Auxiliary Coulomb fitting basis ... NOT available
3983Auxiliary J/K fitting basis ... NOT available
3984Auxiliary Correlation fitting basis ... NOT available
3985Auxiliary 'external' fitting basis ... NOT available
3986Integral threshold ... 1.000000e-13
3987Primitive cut-off ... 1.000000e-14
3988Primitive pair pre-selection threshold ... 1.000000e-14
3989
3990Gradient of the Hartree-Fock SCF energy:
3991Hartree-Fock type ... CASSCF
3992Number of electrons in CAS ... 7
3993Number of orbitals in CAS ... 8
3994File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
3995Number of operators ... 1
3996Number of atoms ... 6
3997Basis set dimensions ... 159
3998Integral neglect threshold ... 1.0e-13
3999Integral primitive cutoff ... 1.0e-14
4000SHARK Integral package ... ON
4001
4002Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
4003HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
4004Two-Electron gradient (SHARK) ... ===>>> SHARK/SCF Gradient CASSCF DoJ=1 DoX=1 ScalHFX= 1.000 ForceLibInt=0 UseGC
4005 -> Making Gradient pre-screening matrices - done ( 0.0 sec)
4006Making Derivative E-matrices ... done( 0.0 sec)
4007 -> L=2 1 2 1: 0.164 sec done= 4331 (= 80.9%) skipped= 1025
4008 -> L=2 2 1 1: 0.109 sec done= 2604 (= 78.6%) skipped= 708
4009 -> L=2 2 2 0: 0.149 sec done= 5445 (= 67.1%) skipped= 2667
4010 -> L=2 2 2 1: 0.173 sec done= 2582 (= 78.3%) skipped= 714
4011 -> L=2 2 2 2: 0.044 sec done= 389 (= 78.4%) skipped= 107
4012 -> L=3 0 2 1: 0.192 sec done= 7815 (= 64.3%) skipped= 4339
4013 -> L=3 0 2 2: 0.099 sec done= 2307 (= 63.1%) skipped= 1351
4014 -> L=3 0 3 0: 0.046 sec done= 3229 (= 46.8%) skipped= 3673
4015 -> L=3 1 1 1: 0.203 sec done= 4050 (= 85.1%) skipped= 711
4016 -> L=3 1 2 0: 0.257 sec done= 8051 (= 69.0%) skipped= 3610
4017 -> L=3 1 2 1: 0.328 sec done= 3843 (= 81.1%) skipped= 895
4018 -> L=3 1 2 2: 0.174 sec done= 1144 (= 80.2%) skipped= 282
4019 -> L=3 1 3 0: 0.170 sec done= 3505 (= 65.7%) skipped= 1831
4020 -> L=3 1 3 1: 0.139 sec done= 831 (= 80.3%) skipped= 204
4021 -> L=3 2 1 0: 0.338 sec done= 8722 (= 75.1%) skipped= 2887
4022 -> L=3 2 1 1: 0.138 sec done= 2253 (= 83.7%) skipped= 438
4023 -> L=3 2 2 0: 0.203 sec done= 4430 (= 67.2%) skipped= 2161
4024 -> L=3 2 2 1: 0.213 sec done= 2152 (= 80.4%) skipped= 526
4025 -> L=3 2 2 2: 0.100 sec done= 644 (= 79.9%) skipped= 162
4026 -> L=3 2 3 0: 0.126 sec done= 1931 (= 64.0%) skipped= 1085
4027 -> L=3 2 3 1: 0.156 sec done= 932 (= 77.9%) skipped= 264
4028 -> L=3 2 3 2: 0.047 sec done= 257 (= 79.1%) skipped= 68
4029 -> L=3 3 0 0: 0.131 sec done= 2575 (= 72.5%) skipped= 977
4030 -> L=3 3 1 0: 0.180 sec done= 2647 (= 74.1%) skipped= 925
4031 -> L=3 3 1 1: 0.070 sec done= 685 (= 82.7%) skipped= 143
4032 -> L=3 3 2 0: 0.102 sec done= 1358 (= 67.0%) skipped= 670
4033 -> L=3 3 2 1: 0.101 sec done= 673 (= 81.7%) skipped= 151
4034 -> L=3 3 2 2: 0.046 sec done= 203 (= 81.9%) skipped= 45
4035 -> L=3 3 3 0: 0.061 sec done= 598 (= 64.4%) skipped= 330
4036 -> L=3 3 3 1: 0.073 sec done= 296 (= 80.4%) skipped= 72
4037 -> L=3 3 3 2: 0.044 sec done= 166 (= 79.8%) skipped= 42
4038 -> L=3 3 3 3: 0.008 sec done= 22 (= 78.6%) skipped= 6
4039 ->Total SHARK integral loop time = 4.422 sec
4040 -> L=0 0 0 0: 0.037 sec done= 67710 (= 68.8%) skipped= 30636
4041 -> L=0 0 0 1: 0.099 sec done= 137508 (= 69.4%) skipped= 60738
4042 -> L=0 0 0 2: 0.076 sec done= 71575 (= 63.6%) skipped= 40979
4043 -> L=0 0 0 3: 0.041 sec done= 31290 (= 60.8%) skipped= 20214
4044 -> L=0 0 1 1: 0.045 sec done= 35369 (= 77.0%) skipped= 10585
4045 -> L=0 0 1 2: 0.061 sec done= 33960 (= 74.3%) skipped= 11772
4046 -> L=0 0 1 3: 0.036 sec done= 14820 (= 72.6%) skipped= 5604
4047 -> L=0 0 2 2: 0.029 sec done= 10145 (= 73.7%) skipped= 3619
4048 -> L=0 0 2 3: 0.032 sec done= 8224 (= 71.2%) skipped= 3320
4049 -> L=0 1 0 1: 0.112 sec done= 69847 (= 69.8%) skipped= 30281
4050 -> L=0 1 0 2: 0.163 sec done= 72352 (= 63.7%) skipped= 41216
4051 -> L=0 1 0 3: 0.091 sec done= 31515 (= 60.6%) skipped= 20453
4052 -> L=0 1 1 1: 0.107 sec done= 35622 (= 76.8%) skipped= 10746
4053 -> L=0 1 1 2: 0.150 sec done= 34620 (= 75.0%) skipped= 11524
4054 -> L=0 1 1 3: 0.095 sec done= 15161 (= 73.6%) skipped= 5447
4055 -> L=0 1 2 2: 0.073 sec done= 10429 (= 75.1%) skipped= 3459
4056 -> L=0 2 0 2: 0.075 sec done= 18278 (= 56.9%) skipped= 13853
4057 -> L=0 2 0 3: 0.084 sec done= 15686 (= 53.2%) skipped= 13778
4058 -> L=0 2 1 1: 0.120 sec done= 19120 (= 72.7%) skipped= 7169
4059 -> L=0 2 1 2: 0.149 sec done= 18059 (= 69.0%) skipped= 8103
4060 -> L=0 3 1 1: 0.086 sec done= 8449 (= 69.2%) skipped= 3764
4061 -> L=1 1 1 1: 0.046 sec done= 4437 (= 82.8%) skipped= 919
4062 -> L=1 1 1 2: 0.130 sec done= 8851 (= 82.6%) skipped= 1861
4063 ->Total LIBINT loop time = 1.938 sec
4064done ( 6.4 sec)
4065
4066------------------
4067CARTESIAN GRADIENT
4068------------------
4069
4070 1 C : -0.000034868 -0.000009809 -0.000001120
4071 2 C : 0.000003959 0.000032451 0.000002105
4072 3 C : 0.000025773 -0.000023013 0.000003280
4073 4 P : -0.000002240 -0.000002614 -0.000002927
4074 5 O : 0.000007376 0.000002986 -0.000001338
4075 6 - : 0.000000000 0.000000000 0.000000000
4076
4077Difference to translation invariance:
4078 : -0.0000000000 -0.0000000000 0.0000000000
4079
4080Difference to rotation invariance:
4081 : 0.0000003321 -0.0000005993 -0.0001012286
4082
4083Norm of the cartesian gradient ... 0.0000606349
4084RMS gradient ... 0.0000142918
4085MAX gradient ... 0.0000348684
4086
4087-------
4088TIMINGS
4089-------
4090
4091Total SCF gradient time ... 6.518 sec
4092
4093One electron gradient .... 0.020 sec ( 0.3%)
4094Two electron gradient .... 6.394 sec ( 98.1%)
4095
4096Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
4097------------------------------------------------------------------------------
4098 ORCA GEOMETRY RELAXATION STEP
4099------------------------------------------------------------------------------
4100
4101Reading the OPT-File ....done
4102Number of atoms .... 6
4103Number of degrees of freedom .... 18
4104Current Energy .... -529.225958775 Eh
4105Current gradient norm .... 0.000060635 Eh/bohr
4106# of structures/gradients available .... 1
4107# of structures/gradients to be used .... 1
4108First structure used .... 0
4109Maximum allowed component of the step .... 0.300
4110Transforming the gradients ....done
4111Building the approximate hessian ....(skipped:first point)done
4112Eigenvalues of the approximate hessian:
4113 0.546476 1.169114 1.194648 3.437158 5.833075 7.159683
4114 7.908472 11.629988 12.647140 14.239971 28.629855 42.162453
4115 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
4116
4117computing the step ....done
4118
4119The length of the step is .... 0.000030
4120Storing new coordinates ....done
4121The predicted energy change is .... -0.000000001
4122
4123 .--------------------.
4124 ----------------------|Geometry convergence|-------------------------
4125 Item value Tolerance Converged
4126 ---------------------------------------------------------------------
4127 RMS gradient 0.0000142918 0.0000080000 NO
4128 MAX gradient 0.0000348684 0.0000300000 NO
4129 RMS step 0.0000069560 0.0001000000 YES
4130 MAX step 0.0000172288 0.0002000000 YES
4131 -------------------------------------------------------------------------
4132
4133The optimization has not yet converged - more geometry cycles are needed
4134
4135
4136 *************************************************************
4137 * GEOMETRY OPTIMIZATION CYCLE 2 *
4138 *************************************************************
4139---------------------------------
4140CARTESIAN COORDINATES (ANGSTROEM)
4141---------------------------------
4142 C -1.630397 -0.950895 0.000000
4143 C -0.524183 -0.307482 -0.000000
4144 C 0.565091 0.328728 0.000000
4145 P 1.969488 1.149051 -0.000000
4146 O -2.619634 -1.526638 -0.000000
4147 - 0.001527 -0.037478 -0.006588
4148
4149----------------------------
4150CARTESIAN COORDINATES (A.U.)
4151----------------------------
4152 NO LB ZA FRAG MASS X Y Z
4153 0 C 6.0000 0 12.011 -3.081004 -1.796931 0.000000
4154 1 C 6.0000 0 12.011 -0.990562 -0.581057 -0.000000
4155 2 C 6.0000 0 12.011 1.067868 0.621205 0.000000
4156 3 P 15.0000 0 30.974 3.721793 2.171391 -0.000000
4157 4 O 8.0000 0 15.999 -4.950391 -2.884928 -0.000000
4158 5 - 0.0000 0 0.000 0.002885 -0.070822 -0.012449
4159
4160--------------------------------
4161INTERNAL COORDINATES (ANGSTROEM)
4162--------------------------------
4163 C 0 0 0 0.000000000000 0.00000000 0.00000000
4164 C 1 0 0 1.279722253385 0.00000000 0.00000000
4165 C 2 1 0 1.261459969655 179.89594665 0.00000000
4166 P 3 2 1 1.626425735885 179.99815667 359.32980154
4167 O 1 2 3 1.144583210483 179.98402601 179.94503149
4168 - 2 1 5 0.591029807665 176.93412457 11.95923260
4169
4170---------------------------
4171INTERNAL COORDINATES (A.U.)
4172---------------------------
4173 C 0 0 0 0.000000000000 0.00000000 0.00000000
4174 C 1 0 0 2.418324586382 0.00000000 0.00000000
4175 C 2 1 0 2.383813871553 179.89594665 0.00000000
4176 P 3 2 1 3.073499217985 179.99815667 359.32980154
4177 O 1 2 3 2.162948805297 179.98402601 179.94503149
4178 - 2 1 5 1.116884473471 176.93412457 11.95923260
4179
4180
4181
4182 ************************************************************
4183 * Program running with 4 parallel MPI-processes *
4184 * working on a common directory *
4185 ************************************************************
4186------------------------------------------------------------------------------
4187 ___
4188 / \ - P O W E R E D B Y -
4189 / \
4190 | | | _ _ __ _____ __ __
4191 | | | | | | | / \ | _ \ | | / |
4192 \ \/ | | | | / \ | | | | | | / /
4193 / \ \ | |__| | / /\ \ | |_| | | |/ /
4194 | | | | __ | / /__\ \ | / | \
4195 | | | | | | | | __ | | \ | |\ \
4196 \ / | | | | | | | | | |\ \ | | \ \
4197 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
4198
4199 - O R C A' S B I G F R I E N D -
4200 &
4201 - I N T E G R A L F E E D E R -
4202
4203 v1 FN, 2020, v2 2021
4204------------------------------------------------------------------------------
4205
4206
4207Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
4208----------------------
4209SHARK INTEGRAL PACKAGE
4210----------------------
4211
4212Number of atoms ... 6
4213Number of basis functions ... 208
4214Number of shells ... 92
4215Maximum angular momentum ... 3
4216Integral batch strategy ... SHARK/LIBINT Hybrid
4217RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
4218Printlevel ... 1
4219Contraction scheme used ... PARTIAL GENERAL contraction
4220Coulomb Range Separation ... NOT USED
4221Exchange Range Separation ... NOT USED
4222Finite Nucleus Model ... NOT USED
4223Auxiliary Coulomb fitting basis ... NOT available
4224Auxiliary J/K fitting basis ... NOT available
4225Auxiliary Correlation fitting basis ... NOT available
4226Auxiliary 'external' fitting basis ... NOT available
4227Integral threshold ... 1.000000e-13
4228Primitive cut-off ... 1.000000e-14
4229Primitive pair pre-selection threshold ... 1.000000e-14
4230
4231Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
4232Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
4233Organizing shell pair data ... done ( 0.0 sec)
4234Shell pair information
4235Total number of shell pairs ... 4278
4236Shell pairs after pre-screening ... 3158
4237Total number of primitive shell pairs ... 5062
4238Primitive shell pairs kept ... 3651
4239 la=0 lb=0: 888 shell pairs
4240 la=1 lb=0: 893 shell pairs
4241 la=1 lb=1: 207 shell pairs
4242 la=2 lb=0: 507 shell pairs
4243 la=2 lb=1: 207 shell pairs
4244 la=2 lb=2: 62 shell pairs
4245 la=3 lb=0: 233 shell pairs
4246 la=3 lb=1: 93 shell pairs
4247 la=3 lb=2: 53 shell pairs
4248 la=3 lb=3: 15 shell pairs
4249
4250Calculating one electron integrals ... done ( 0.0 sec)
4251Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201477015770 Eh
4252
4253SHARK setup successfully completed in 0.2 seconds
4254
4255Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
4256
4257
4258 ************************************************************
4259 * Program running with 4 parallel MPI-processes *
4260 * working on a common directory *
4261 ************************************************************
4262
4263Diagonalization of the overlap matrix:
4264Smallest eigenvalue ... 1.783e-05
4265Time for diagonalization ... 0.005 sec
4266Threshold for overlap eigenvalues ... 1.000e-08
4267Number of eigenvalues below threshold ... 0
4268Time for construction of square roots ... 0.002 sec
4269Total time needed ... 0.007 sec
4270
4271
4272
4273 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
4274
4275
4276
4277 ************************************************************
4278 * Program running with 4 parallel MPI-processes *
4279 * working on a common directory *
4280 ************************************************************
4281-------------------------------------------------------------------------------
4282 ORCA-CASSCF
4283-------------------------------------------------------------------------------
4284
4285Setting up the integral package ... done
4286Building the CAS space ... done (1016 configurations for Mult=2)
4287----------------
4288GENERAL CI SETUP
4289----------------
4290
4291Checking configurations ... done
4292Determining NSOMO,NDOMO and NVMO ... done
4293Building up the tree ... done
4294Building N-1 electron tree ... done
4295Building RI configuration space ... done
4296Analyzing the RI configuration space ... done
4297Determining NDOMO,NSOMO,NVMO for RI space ... done
4298Determination of address arrays ... done
4299Looking for max. no of open shells ... done
4300Setting up coupling coefficient container ... Memory for address arrays ... done
4301Make address arrays ... done
4302Memory for buffers ... done
4303Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
4304Trivial cases - DOMO's ... done ( 0.0 MB)
4305Number of open shells ... 1
4306domo->virtual excitations ... done ( 0.0 MB)
4307domo->somo excitations ... done ( 0.0 MB)
4308somo->virtual excitations ... done ( 0.0 MB)
4309somo->somo excitations ... done ( 0.0 MB)
4310Number of open shells ... 3
4311domo->virtual excitations ... done ( 0.0 MB)
4312domo->somo excitations ... done ( 0.0 MB)
4313somo->virtual excitations ... done ( 0.0 MB)
4314somo->somo excitations ... done ( 0.0 MB)
4315Number of open shells ... 5
4316domo->virtual excitations ... done ( 0.0 MB)
4317domo->somo excitations ... done ( 0.0 MB)
4318somo->virtual excitations ... done ( 0.0 MB)
4319somo->somo excitations ... done ( 0.0 MB)
4320Number of open shells ... 7
4321domo->virtual excitations ... done ( 0.1 MB)
4322domo->somo excitations ... done ( 0.1 MB)
4323somo->virtual excitations ... done ( 0.1 MB)
4324somo->somo excitations ... done ( 0.1 MB)
4325Coupling container construction done
4326done
4327Now recording sub-block dimensions ... done
4328Memory used for TGeneralCI arrays = 0.7 MB
4329 Original space = 0.0
4330 RI space = 0.0
4331 Address arrays = 0.1
4332 Coupling coeffs = 0.5
4333Multiplicity ... 2
4334# of electrons ... 7
4335# of orbitals ... 8
4336# of roots requested ... 1
4337Configuration space:
4338# of configurations ... 1016
4339# of CSF's ... 2352
4340# of rejected configurations ... 0
4341Min. # of SOMOs ... 1
4342Max. # of SOMOs ... 7
4343Max. # of DOMOs ... 3
4344Max. # of VMOs ... 4
4345RI Configuration space:
4346# of configurations ... 1016
4347# of CSF's ... 2352
4348# of rejected configurations ... 0
4349Min. # of SOMOs ... 0
4350Max. # of SOMOs ... 7
4351Max. # of DOMOs ... 3
4352Max. # of VMOs ... 4
4353(N-1) Electron Configuration space:
4354# of configurations ... 784
4355CSF dimensions:
4356 1 SOMOs give 1 CSFs
4357 3 SOMOs give 2 CSFs
4358 5 SOMOs give 5 CSFs
4359 7 SOMOs give 14 CSFs
4360
4361
4362SYSTEM-SPECIFIC SETTINGS:
4363Number of active electrons ... 7
4364Number of active orbitals ... 8
4365Total number of electrons ... 41
4366Total number of orbitals ... 159
4367
4368Determined orbital ranges:
4369 Internal 0 - 16 ( 17 orbitals)
4370 Active 17 - 24 ( 8 orbitals)
4371 External 25 - 158 ( 134 orbitals)
4372Number of rotation parameters ... 3486
4373
4374CI-STEP:
4375CI strategy ... General CI
4376Number of multiplicity blocks ... 1
4377BLOCK 1 WEIGHT= 1.0000
4378 Multiplicity ... 2
4379 #(Configurations) ... 1016
4380 #(CSFs) ... 2352
4381 #(Roots) ... 1
4382 ROOT=0 WEIGHT= 1.000000
4383
4384 PrintLevel ... 1
4385 N(GuessMat) ... 512
4386 MaxDim(CI) ... 10
4387 MaxIter(CI) ... 64
4388 Energy Tolerance CI ... 1.00e-08
4389 Residual Tolerance CI ... 1.00e-08
4390 Shift(CI) ... 1.00e-04
4391
4392INTEGRAL-TRANSFORMATION-STEP:
4393 Algorithm ... EXACT
4394
4395ORBITAL-IMPROVEMENT-STEP:
4396 Algorithm ... SuperCI(PT)
4397 Default Parametrization ... CAYLEY
4398 Act-Act rotations ... depends on algorithm used
4399
4400 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
4401 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
4402
4403 MaxRot ... 2.00e-01
4404 Max. no of vectors (DIIS) ... 15
4405 DThresh (cut-off) metric ... 1.00e-06
4406 Switch step at gradient ... 3.00e-02
4407 Switch step at iteration ... 50
4408 Switch step to ... SuperCI(PT)
4409
4410SCF-SETTINGS:
4411 Incremental ... on
4412 RIJCOSX approximation ... off
4413 RI-JK approximation ... off
4414 AO integral handling ... DIRECT
4415 Integral Neglect Thresh ... 1.00e-13
4416 Primitive cutoff TCut ... 1.00e-14
4417 Energy convergence tolerance ... 1.00e-07
4418 Orbital gradient convergence ... 1.00e-05
4419 Max. number of iterations ... 75
4420
4421
4422FINAL ORBITALS:
4423 Active Orbitals ... natural
4424 Internal Orbitals ... canonical
4425 External Orbitals ... canonical
4426
4427------------------
4428CAS-SCF ITERATIONS
4429------------------
4430
4431
4432MACRO-ITERATION 1:
4433 --- Inactive Energy E0 = -516.90643621 Eh
4434CI-ITERATION 0:
4435 -529.220217945 0.026898613190 ( 0.00)
4436CI-ITERATION 1:
4437 -529.225917292 0.000186420804 ( 0.00)
4438CI-ITERATION 2:
4439 -529.225958120 0.000003045594 ( 0.00)
4440CI-ITERATION 3:
4441 -529.225958765 0.000000033580 ( 0.00)
4442CI-ITERATION 4:
4443 -529.225958772 0.000000000218 ( 0.00)
4444 CI-PROBLEM SOLVED
4445 DENSITIES MADE
4446
4447 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
4448
4449BLOCK 1 MULT= 2 NROOTS= 1
4450ROOT 0: E= -529.2259587722 Eh
4451 0.97333 [ 0]: 22210000
4452 0.00897 [ 24]: 22012000
4453 0.00804 [ 70]: 21111100
4454 0.00438 [ 634]: 02210020
4455 0.00336 [ 148]: 20210200
4456
4457 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
4458
4459 E(CAS)= -529.225958772 Eh DE= 0.000000e+00
4460 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
4461 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
4462 ||g|| = 3.921604e-04 Max(G)= -1.583546e-04 Rot=24,4
4463 --- Orbital Update [SuperCI(PT)]
4464 --- Canonicalize Internal Space
4465 --- Canonicalize External Space
4466 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000476835 Max(X)(26,23) = -0.000260040
4467 --- SFit(Active Orbitals)
4468
4469MACRO-ITERATION 2:
4470 --- Inactive Energy E0 = -516.90643076 Eh
4471CI-ITERATION 0:
4472 -529.220218009 0.026898389124 ( 0.00)
4473CI-ITERATION 1:
4474 -529.225917306 0.000186419679 ( 0.00)
4475CI-ITERATION 2:
4476 -529.225958134 0.000003045583 ( 0.00)
4477CI-ITERATION 3:
4478 -529.225958779 0.000000033580 ( 0.00)
4479CI-ITERATION 4:
4480 -529.225958786 0.000000000218 ( 0.00)
4481 CI-PROBLEM SOLVED
4482 DENSITIES MADE
4483 E(CAS)= -529.225958786 Eh DE= -1.389833e-08
4484 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
4485 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
4486 ||g|| = 1.232603e-04 Max(G)= -3.005971e-05 Rot=24,14
4487 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
4488 --- FINALIZING ORBITALS ---
4489 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
4490 --- Forming Natural Orbitals
4491 --- Canonicalize Internal Space
4492 --- Canonicalize External Space
4493
4494MACRO-ITERATION 3:
4495 --- Inactive Energy E0 = -516.90643076 Eh
4496 --- All densities will be recomputed
4497CI-ITERATION 0:
4498 -529.220218010 0.026898381902 ( 0.00)
4499CI-ITERATION 1:
4500 -529.225917306 0.000186420328 ( 0.00)
4501CI-ITERATION 2:
4502 -529.225958134 0.000003045598 ( 0.00)
4503CI-ITERATION 3:
4504 -529.225958779 0.000000033580 ( 0.00)
4505CI-ITERATION 4:
4506 -529.225958786 0.000000000218 ( 0.00)
4507 CI-PROBLEM SOLVED
4508 DENSITIES MADE
4509 E(CAS)= -529.225958786 Eh DE= -2.046363e-12
4510 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
4511 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
4512 ||g|| = 1.232603e-04 Max(G)= -3.006031e-05 Rot=24,14
4513--------------
4514CASSCF RESULTS
4515--------------
4516
4517Final CASSCF energy : -529.225958786 Eh -14400.9705 eV
4518
4519
4520---------------------------------------------
4521CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
4522---------------------------------------------
4523
4524ROOT 0: E= -529.2259587861 Eh
4525 0.97333 [ 0]: 22210000
4526 0.00897 [ 24]: 22012000
4527 0.00804 [ 70]: 21111100
4528 0.00438 [ 634]: 02210020
4529 0.00336 [ 148]: 20210200
4530
4531
4532--------------
4533DENSITY MATRIX
4534--------------
4535
4536 0 1 2 3 4 5
4537 0 1.990732 0.000000 -0.000000 -0.000000 0.000000 0.000000
4538 1 0.000000 1.982844 0.000000 -0.000000 0.000000 0.000000
4539 2 -0.000000 0.000000 1.972854 0.000000 -0.000000 0.000000
4540 3 -0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000000
4541 4 0.000000 0.000000 -0.000000 -0.000000 0.026728 -0.000000
4542 5 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.015525
4543 6 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
4544 7 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
4545 6 7
4546 0 -0.000000 -0.000000
4547 1 0.000000 -0.000000
4548 2 0.000000 0.000000
4549 3 -0.000000 0.000000
4550 4 0.000000 0.000000
4551 5 -0.000000 0.000000
4552 6 0.009268 -0.000000
4553 7 -0.000000 0.002049
4554Trace of the electron density: 7.000000
4555Extracting Spin-Density from 2-RDM (MULT=2) ... done
4556
4557-------------------
4558SPIN-DENSITY MATRIX
4559-------------------
4560
4561 0 1 2 3 4 5
4562 0 0.000193 0.000004 -0.000000 -0.000007 0.000016 0.000238
4563 1 0.000004 -0.000003 -0.000000 -0.000002 0.000000 0.000044
4564 2 -0.000000 -0.000000 -0.000001 -0.000000 -0.000041 -0.000000
4565 3 -0.000007 -0.000002 -0.000000 0.999613 -0.000000 -0.000004
4566 4 0.000016 0.000000 -0.000041 -0.000000 0.000001 0.000000
4567 5 0.000238 0.000044 -0.000000 -0.000004 0.000000 0.000003
4568 6 -0.014805 -0.000342 -0.000000 -0.000003 -0.000000 -0.000001
4569 7 -0.000010 0.000252 0.000000 0.000000 -0.000000 -0.000000
4570 6 7
4571 0 -0.014805 -0.000010
4572 1 -0.000342 0.000252
4573 2 -0.000000 0.000000
4574 3 -0.000003 0.000000
4575 4 -0.000000 -0.000000
4576 5 -0.000001 -0.000000
4577 6 0.000194 -0.000001
4578 7 -0.000001 0.000000
4579Trace of the spin density: 1.000000
4580
4581-----------------
4582ENERGY COMPONENTS
4583-----------------
4584
4585One electron energy : -1017.026559544 Eh -27674.6996 eV
4586Two electron energy : 341.599123743 Eh 9295.3847 eV
4587Nuclear repulsion energy : 146.201477016 Eh 3978.3444 eV
4588 ----------------
4589 -529.225958786
4590
4591Kinetic energy : 529.180276043 Eh 14399.7274 eV
4592Potential energy : -1058.406234829 Eh -28800.6978 eV
4593Virial ratio : -2.000086327
4594 ----------------
4595 -529.225958786
4596
4597Core energy : -516.906430756 Eh -14065.7391 eV
4598
4599
4600----------------------------
4601LOEWDIN REDUCED ACTIVE MOs
4602----------------------------
4603
4604 12 13 14 15 16 17
4605 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
4606 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
4607 -------- -------- -------- -------- -------- --------
4608 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
4609 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
4610 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
4611 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
4612 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
4613 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
4614 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
4615 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
4616 2 C px 6.7 0.0 7.7 0.0 2.6 23.1
4617 2 C py 2.3 0.0 22.8 0.0 7.6 7.8
4618 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
4619 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
4620 3 P px 10.1 0.0 1.7 0.0 13.7 29.6
4621 3 P py 3.5 0.0 4.9 0.0 39.8 10.2
4622 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
4623
4624 18 19 20 21 22 23
4625 -1.04736 -0.61309 -0.18104 0.52659 1.06260 0.80332
4626 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
4627 -------- -------- -------- -------- -------- --------
4628 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
4629 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
4630 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
4631 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
4632 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
4633 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
4634 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
4635 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
4636 2 C px 0.0 0.1 0.0 0.3 0.1 21.5
4637 2 C py 0.0 0.4 0.0 0.9 0.0 7.2
4638 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
4639 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
4640 3 P px 0.0 0.2 0.0 0.9 0.0 24.1
4641 3 P py 0.0 0.6 0.0 2.7 0.0 8.3
4642 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
4643 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
4644 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
4645
4646 24 25 26 27 28 29
4647 1.87559 0.05995 0.15985 0.22547 0.27501 0.29593
4648 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
4649 -------- -------- -------- -------- -------- --------
4650 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
4651 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
4652 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
4653 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
4654 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
4655 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
4656 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
4657 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
4658 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
4659 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
4660 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
4661 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
4662 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
4663 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
4664 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
4665 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
4666 3 P px 0.0 0.0 7.4 18.5 15.4 0.0
4667 3 P py 0.0 0.0 21.3 6.3 5.3 0.0
4668 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
4669 3 P dx2y2 0.0 0.0 16.6 0.5 0.5 0.0
4670 3 P dxy 0.0 0.0 5.2 1.7 1.6 0.0
4671 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
4672 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
4673 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
4674 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
4675 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
4676
4677
4678-------------------------------------------------------------
4679 Forming the transition density ... done in 0.000395 sec
4680-------------------------------------------------------------
4681
4682
4683
4684==========================================
4685CASSCF UV, CD spectra and dipole moments
4686==========================================
4687-------------------
4688ABSORPTION SPECTRUM
4689-------------------
4690
4691Center of mass = ( 0.0000, -0.0000, -0.0000)
4692Nuclear contribution to the dipole moment = -1.798468, -1.049248, 0.000000 au
4693
4694Calculating the Dipole integrals ... done
4695Transforming integrals ... done
4696Calculating the Linear Momentum integrals ... done
4697Transforming integrals ... done
4698Calculating the Angular Momentum integrals ... done
4699Transforming integrals ... done
4700
4701------------------------------------------------------------------------------
4702 DIPOLE MOMENTS
4703------------------------------------------------------------------------------
4704 Root Block TX TY TZ |T|
4705 (Debye) (Debye) (Debye) (Debye)
4706------------------------------------------------------------------------------
4707 0 0 -0.10018 -0.05684 -0.00007 0.11518
4708
4709--------------
4710CASSCF TIMINGS
4711--------------
4712
4713Total time ... 12.9 sec
4714Sum of individual times ... 12.7 sec ( 98.8%)
4715
4716Calculation of AO operators
4717 F(Core) operator ... 2.6 sec ( 19.9%)
4718 G(Act) operator ... 2.5 sec ( 19.7%)
4719 J(AO) operators ... 0.0 sec ( 0.0%)
4720Calculation of MO transformed quantities
4721 J(MO) operators ... 7.3 sec ( 57.0%)
4722 (pq|rs) integrals ... 0.0 sec ( 0.0%)
4723 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
4724Configuration interaction steps
4725 CI-setup phase ... 0.0 sec ( 0.1%)
4726 CI-solution phase ... 0.3 sec ( 2.0%)
4727 Generation of densities ... 0.0 sec ( 0.1%)
4728Orbital improvement steps
4729 Orbital gradient ... 0.0 sec ( 0.0%)
4730 O(1) converger ... 0.0 sec ( 0.0%)
4731Properties ... 0.0 sec ( 0.0%)
4732 SOC integral calculation ... 0.0 sec ( 0.0%)
4733 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
4734 SOC RMEs ... 0.0 sec ( 0.0%)
4735
4736Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
4737
4738------------------------- --------------------
4739FINAL SINGLE POINT ENERGY -529.225958786062
4740------------------------- --------------------
4741
4742
4743
4744 ************************************************************
4745 * Program running with 4 parallel MPI-processes *
4746 * working on a common directory *
4747 ************************************************************
4748------------------------------------------------------------------------------
4749 ORCA SCF GRADIENT CALCULATION
4750------------------------------------------------------------------------------
4751
4752Gradient of the Hartree-Fock SCF energy:
4753Hartree-Fock type ... CASSCF
4754Number of electrons in CAS ... 7
4755Number of orbitals in CAS ... 8
4756File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
4757Number of operators ... 1
4758Number of atoms ... 6
4759Basis set dimensions ... 159
4760Integral neglect threshold ... 1.0e-13
4761Integral primitive cutoff ... 1.0e-14
4762SHARK Integral package ... ON
4763
4764Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
4765HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
4766Two-Electron gradient (SHARK) ... done ( 6.4 sec)
4767
4768------------------
4769CARTESIAN GRADIENT
4770------------------
4771
4772 1 C : -0.000002864 -0.000000269 -0.000001265
4773 2 C : -0.000006400 0.000030241 0.000002631
4774 3 C : 0.000011322 -0.000029161 0.000003070
4775 4 P : -0.000000030 -0.000001675 -0.000003103
4776 5 O : -0.000002029 0.000000863 -0.000001333
4777 6 - : 0.000000000 0.000000000 0.000000000
4778
4779Difference to translation invariance:
4780 : -0.0000000000 0.0000000000 0.0000000000
4781
4782Difference to rotation invariance:
4783 : -0.0000002394 0.0000003779 -0.0000924585
4784
4785Norm of the cartesian gradient ... 0.0000444891
4786RMS gradient ... 0.0000104862
4787MAX gradient ... 0.0000302407
4788
4789-------
4790TIMINGS
4791-------
4792
4793Total SCF gradient time ... 6.550 sec
4794
4795One electron gradient .... 0.018 sec ( 0.3%)
4796Two electron gradient .... 6.438 sec ( 98.3%)
4797
4798Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
4799------------------------------------------------------------------------------
4800 ORCA GEOMETRY RELAXATION STEP
4801------------------------------------------------------------------------------
4802
4803Reading the OPT-File ....done
4804Number of atoms .... 6
4805Number of degrees of freedom .... 18
4806Current Energy .... -529.225958786 Eh
4807Current gradient norm .... 0.000044489 Eh/bohr
4808# of structures/gradients available .... 2
4809# of structures/gradients to be used .... 2
4810First structure used .... 0
4811Maximum allowed component of the step .... 0.300
4812Transforming the gradients ....done
4813Building the approximate hessian ....(BFGS)done
4814Eigenvalues of the approximate hessian:
4815 0.479435 0.924494 1.217775 3.530721 5.466685 7.160366
4816 7.904085 11.201401 12.664826 14.235489 28.652074 42.080167
4817 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
4818
4819computing the step ....done
4820
4821The length of the step is .... 0.000025
4822Storing new coordinates ....done
4823The predicted energy change is .... -0.000000000
4824Previously predicted energy change .... -0.000000001
4825Actually observed energy change .... -0.000000011
4826Ratio of predicted to observed change .... 20.758512496
4827
4828 .--------------------.
4829 ----------------------|Geometry convergence|-------------------------
4830 Item value Tolerance Converged
4831 ---------------------------------------------------------------------
4832 Energy change -0.0000000114 0.0000000100 NO
4833 RMS gradient 0.0000104862 0.0000080000 NO
4834 MAX gradient 0.0000302407 0.0000300000 NO
4835 RMS step 0.0000057988 0.0001000000 YES
4836 MAX step 0.0000146439 0.0002000000 YES
4837 -------------------------------------------------------------------------
4838
4839The optimization has not yet converged - more geometry cycles are needed
4840
4841
4842 *************************************************************
4843 * GEOMETRY OPTIMIZATION CYCLE 3 *
4844 *************************************************************
4845---------------------------------
4846CARTESIAN COORDINATES (ANGSTROEM)
4847---------------------------------
4848 C -1.630391 -0.950896 0.000000
4849 C -0.524182 -0.307490 -0.000000
4850 C 0.565088 0.328728 0.000001
4851 P 1.969486 1.149051 -0.000000
4852 O -2.619633 -1.526632 -0.000000
4853 - 0.001525 -0.037481 -0.006587
4854
4855----------------------------
4856CARTESIAN COORDINATES (A.U.)
4857----------------------------
4858 NO LB ZA FRAG MASS X Y Z
4859 0 C 6.0000 0 12.011 -3.080993 -1.796933 0.000000
4860 1 C 6.0000 0 12.011 -0.990561 -0.581072 -0.000001
4861 2 C 6.0000 0 12.011 1.067861 0.621206 0.000001
4862 3 P 15.0000 0 30.974 3.721789 2.171392 -0.000000
4863 4 O 8.0000 0 15.999 -4.950389 -2.884916 -0.000000
4864 5 - 0.0000 0 0.000 0.002882 -0.070830 -0.012448
4865
4866--------------------------------
4867INTERNAL COORDINATES (ANGSTROEM)
4868--------------------------------
4869 C 0 0 0 0.000000000000 0.00000000 0.00000000
4870 C 1 0 0 1.279714600976 0.00000000 0.00000000
4871 C 2 1 0 1.261460582182 179.89539470 0.00000000
4872 P 3 2 1 1.626427057057 179.99857894 356.57763530
4873 O 1 2 3 1.144583441165 179.98433588 179.93454655
4874 - 2 1 5 0.591030071805 176.93468091 11.92238526
4875
4876---------------------------
4877INTERNAL COORDINATES (A.U.)
4878---------------------------
4879 C 0 0 0 0.000000000000 0.00000000 0.00000000
4880 C 1 0 0 2.418310125424 0.00000000 0.00000000
4881 C 2 1 0 2.383815029060 179.89539470 0.00000000
4882 P 3 2 1 3.073501714637 179.99857894 356.57763530
4883 O 1 2 3 2.162949241223 179.98433588 179.93454655
4884 - 2 1 5 1.116884972624 176.93468091 11.92238526
4885
4886
4887
4888 ************************************************************
4889 * Program running with 4 parallel MPI-processes *
4890 * working on a common directory *
4891 ************************************************************
4892------------------------------------------------------------------------------
4893 ___
4894 / \ - P O W E R E D B Y -
4895 / \
4896 | | | _ _ __ _____ __ __
4897 | | | | | | | / \ | _ \ | | / |
4898 \ \/ | | | | / \ | | | | | | / /
4899 / \ \ | |__| | / /\ \ | |_| | | |/ /
4900 | | | | __ | / /__\ \ | / | \
4901 | | | | | | | | __ | | \ | |\ \
4902 \ / | | | | | | | | | |\ \ | | \ \
4903 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
4904
4905 - O R C A' S B I G F R I E N D -
4906 &
4907 - I N T E G R A L F E E D E R -
4908
4909 v1 FN, 2020, v2 2021
4910------------------------------------------------------------------------------
4911
4912
4913Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
4914----------------------
4915SHARK INTEGRAL PACKAGE
4916----------------------
4917
4918Number of atoms ... 6
4919Number of basis functions ... 208
4920Number of shells ... 92
4921Maximum angular momentum ... 3
4922Integral batch strategy ... SHARK/LIBINT Hybrid
4923RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
4924Printlevel ... 1
4925Contraction scheme used ... PARTIAL GENERAL contraction
4926Coulomb Range Separation ... NOT USED
4927Exchange Range Separation ... NOT USED
4928Finite Nucleus Model ... NOT USED
4929Auxiliary Coulomb fitting basis ... NOT available
4930Auxiliary J/K fitting basis ... NOT available
4931Auxiliary Correlation fitting basis ... NOT available
4932Auxiliary 'external' fitting basis ... NOT available
4933Integral threshold ... 1.000000e-13
4934Primitive cut-off ... 1.000000e-14
4935Primitive pair pre-selection threshold ... 1.000000e-14
4936
4937Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
4938Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
4939Organizing shell pair data ... done ( 0.0 sec)
4940Shell pair information
4941Total number of shell pairs ... 4278
4942Shell pairs after pre-screening ... 3158
4943Total number of primitive shell pairs ... 5062
4944Primitive shell pairs kept ... 3651
4945 la=0 lb=0: 888 shell pairs
4946 la=1 lb=0: 893 shell pairs
4947 la=1 lb=1: 207 shell pairs
4948 la=2 lb=0: 507 shell pairs
4949 la=2 lb=1: 207 shell pairs
4950 la=2 lb=2: 62 shell pairs
4951 la=3 lb=0: 233 shell pairs
4952 la=3 lb=1: 93 shell pairs
4953 la=3 lb=2: 53 shell pairs
4954 la=3 lb=3: 15 shell pairs
4955
4956Calculating one electron integrals ... done ( 0.0 sec)
4957Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201613124181 Eh
4958
4959SHARK setup successfully completed in 0.3 seconds
4960
4961Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
4962
4963
4964 ************************************************************
4965 * Program running with 4 parallel MPI-processes *
4966 * working on a common directory *
4967 ************************************************************
4968
4969Diagonalization of the overlap matrix:
4970Smallest eigenvalue ... 1.783e-05
4971Time for diagonalization ... 0.003 sec
4972Threshold for overlap eigenvalues ... 1.000e-08
4973Number of eigenvalues below threshold ... 0
4974Time for construction of square roots ... 0.001 sec
4975Total time needed ... 0.004 sec
4976
4977
4978
4979 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
4980
4981
4982
4983 ************************************************************
4984 * Program running with 4 parallel MPI-processes *
4985 * working on a common directory *
4986 ************************************************************
4987-------------------------------------------------------------------------------
4988 ORCA-CASSCF
4989-------------------------------------------------------------------------------
4990
4991Setting up the integral package ... done
4992Building the CAS space ... done (1016 configurations for Mult=2)
4993----------------
4994GENERAL CI SETUP
4995----------------
4996
4997Checking configurations ... done
4998Determining NSOMO,NDOMO and NVMO ... done
4999Building up the tree ... done
5000Building N-1 electron tree ... done
5001Building RI configuration space ... done
5002Analyzing the RI configuration space ... done
5003Determining NDOMO,NSOMO,NVMO for RI space ... done
5004Determination of address arrays ... done
5005Looking for max. no of open shells ... done
5006Setting up coupling coefficient container ... Memory for address arrays ... done
5007Make address arrays ... done
5008Memory for buffers ... done
5009Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
5010Trivial cases - DOMO's ... done ( 0.0 MB)
5011Number of open shells ... 1
5012domo->virtual excitations ... done ( 0.0 MB)
5013domo->somo excitations ... done ( 0.0 MB)
5014somo->virtual excitations ... done ( 0.0 MB)
5015somo->somo excitations ... done ( 0.0 MB)
5016Number of open shells ... 3
5017domo->virtual excitations ... done ( 0.0 MB)
5018domo->somo excitations ... done ( 0.0 MB)
5019somo->virtual excitations ... done ( 0.0 MB)
5020somo->somo excitations ... done ( 0.0 MB)
5021Number of open shells ... 5
5022domo->virtual excitations ... done ( 0.0 MB)
5023domo->somo excitations ... done ( 0.0 MB)
5024somo->virtual excitations ... done ( 0.0 MB)
5025somo->somo excitations ... done ( 0.0 MB)
5026Number of open shells ... 7
5027domo->virtual excitations ... done ( 0.1 MB)
5028domo->somo excitations ... done ( 0.1 MB)
5029somo->virtual excitations ... done ( 0.1 MB)
5030somo->somo excitations ... done ( 0.1 MB)
5031Coupling container construction done
5032done
5033Now recording sub-block dimensions ... done
5034Memory used for TGeneralCI arrays = 0.7 MB
5035 Original space = 0.0
5036 RI space = 0.0
5037 Address arrays = 0.1
5038 Coupling coeffs = 0.5
5039Multiplicity ... 2
5040# of electrons ... 7
5041# of orbitals ... 8
5042# of roots requested ... 1
5043Configuration space:
5044# of configurations ... 1016
5045# of CSF's ... 2352
5046# of rejected configurations ... 0
5047Min. # of SOMOs ... 1
5048Max. # of SOMOs ... 7
5049Max. # of DOMOs ... 3
5050Max. # of VMOs ... 4
5051RI Configuration space:
5052# of configurations ... 1016
5053# of CSF's ... 2352
5054# of rejected configurations ... 0
5055Min. # of SOMOs ... 0
5056Max. # of SOMOs ... 7
5057Max. # of DOMOs ... 3
5058Max. # of VMOs ... 4
5059(N-1) Electron Configuration space:
5060# of configurations ... 784
5061CSF dimensions:
5062 1 SOMOs give 1 CSFs
5063 3 SOMOs give 2 CSFs
5064 5 SOMOs give 5 CSFs
5065 7 SOMOs give 14 CSFs
5066
5067
5068SYSTEM-SPECIFIC SETTINGS:
5069Number of active electrons ... 7
5070Number of active orbitals ... 8
5071Total number of electrons ... 41
5072Total number of orbitals ... 159
5073
5074Determined orbital ranges:
5075 Internal 0 - 16 ( 17 orbitals)
5076 Active 17 - 24 ( 8 orbitals)
5077 External 25 - 158 ( 134 orbitals)
5078Number of rotation parameters ... 3486
5079
5080CI-STEP:
5081CI strategy ... General CI
5082Number of multiplicity blocks ... 1
5083BLOCK 1 WEIGHT= 1.0000
5084 Multiplicity ... 2
5085 #(Configurations) ... 1016
5086 #(CSFs) ... 2352
5087 #(Roots) ... 1
5088 ROOT=0 WEIGHT= 1.000000
5089
5090 PrintLevel ... 1
5091 N(GuessMat) ... 512
5092 MaxDim(CI) ... 10
5093 MaxIter(CI) ... 64
5094 Energy Tolerance CI ... 1.00e-08
5095 Residual Tolerance CI ... 1.00e-08
5096 Shift(CI) ... 1.00e-04
5097
5098INTEGRAL-TRANSFORMATION-STEP:
5099 Algorithm ... EXACT
5100
5101ORBITAL-IMPROVEMENT-STEP:
5102 Algorithm ... SuperCI(PT)
5103 Default Parametrization ... CAYLEY
5104 Act-Act rotations ... depends on algorithm used
5105
5106 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
5107 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
5108
5109 MaxRot ... 2.00e-01
5110 Max. no of vectors (DIIS) ... 15
5111 DThresh (cut-off) metric ... 1.00e-06
5112 Switch step at gradient ... 3.00e-02
5113 Switch step at iteration ... 50
5114 Switch step to ... SuperCI(PT)
5115
5116SCF-SETTINGS:
5117 Incremental ... on
5118 RIJCOSX approximation ... off
5119 RI-JK approximation ... off
5120 AO integral handling ... DIRECT
5121 Integral Neglect Thresh ... 1.00e-13
5122 Primitive cutoff TCut ... 1.00e-14
5123 Energy convergence tolerance ... 1.00e-07
5124 Orbital gradient convergence ... 1.00e-05
5125 Max. number of iterations ... 75
5126
5127
5128FINAL ORBITALS:
5129 Active Orbitals ... natural
5130 Internal Orbitals ... canonical
5131 External Orbitals ... canonical
5132
5133------------------
5134CAS-SCF ITERATIONS
5135------------------
5136
5137
5138MACRO-ITERATION 1:
5139 --- Inactive Energy E0 = -516.90642864 Eh
5140CI-ITERATION 0:
5141 -529.220217973 0.026898628330 ( 0.00)
5142CI-ITERATION 1:
5143 -529.225917304 0.000186419966 ( 0.00)
5144CI-ITERATION 2:
5145 -529.225958132 0.000003045600 ( 0.00)
5146CI-ITERATION 3:
5147 -529.225958777 0.000000033580 ( 0.00)
5148CI-ITERATION 4:
5149 -529.225958784 0.000000000218 ( 0.00)
5150 CI-PROBLEM SOLVED
5151 DENSITIES MADE
5152
5153 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
5154
5155BLOCK 1 MULT= 2 NROOTS= 1
5156ROOT 0: E= -529.2259587842 Eh
5157 0.97333 [ 0]: 22210000
5158 0.00897 [ 24]: 22012000
5159 0.00804 [ 70]: 21111100
5160 0.00438 [ 634]: 02210020
5161 0.00336 [ 148]: 20210200
5162
5163 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
5164
5165 E(CAS)= -529.225958784 Eh DE= 0.000000e+00
5166 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
5167 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
5168 ||g|| = 2.718950e-04 Max(G)= 1.291556e-04 Rot=24,14
5169 --- Orbital Update [SuperCI(PT)]
5170 --- Canonicalize Internal Space
5171 --- Canonicalize External Space
5172 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000543421 Max(X)(26,23) = 0.000297648
5173 --- SFit(Active Orbitals)
5174
5175MACRO-ITERATION 2:
5176 --- Inactive Energy E0 = -516.90643250 Eh
5177CI-ITERATION 0:
5178 -529.220218018 0.026898466957 ( 0.00)
5179CI-ITERATION 1:
5180 -529.225917320 0.000186420079 ( 0.00)
5181CI-ITERATION 2:
5182 -529.225958148 0.000003045599 ( 0.00)
5183CI-ITERATION 3:
5184 -529.225958793 0.000000033580 ( 0.00)
5185CI-ITERATION 4:
5186 -529.225958800 0.000000000218 ( 0.00)
5187 CI-PROBLEM SOLVED
5188 DENSITIES MADE
5189 E(CAS)= -529.225958800 Eh DE= -1.623380e-08
5190 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
5191 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
5192 ||g|| = 1.175094e-04 Max(G)= -4.189358e-05 Rot=149,14
5193 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
5194 --- FINALIZING ORBITALS ---
5195 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
5196 --- Forming Natural Orbitals
5197 --- Canonicalize Internal Space
5198 --- Canonicalize External Space
5199
5200MACRO-ITERATION 3:
5201 --- Inactive Energy E0 = -516.90643250 Eh
5202 --- All densities will be recomputed
5203CI-ITERATION 0:
5204 -529.220218018 0.026898467249 ( 0.00)
5205CI-ITERATION 1:
5206 -529.225917320 0.000186419921 ( 0.00)
5207CI-ITERATION 2:
5208 -529.225958148 0.000003045599 ( 0.00)
5209CI-ITERATION 3:
5210 -529.225958793 0.000000033580 ( 0.00)
5211CI-ITERATION 4:
5212 -529.225958800 0.000000000218 ( 0.00)
5213 CI-PROBLEM SOLVED
5214 DENSITIES MADE
5215 E(CAS)= -529.225958800 Eh DE= 2.273737e-13
5216 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
5217 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
5218 ||g|| = 1.175094e-04 Max(G)= 4.189335e-05 Rot=149,14
5219--------------
5220CASSCF RESULTS
5221--------------
5222
5223Final CASSCF energy : -529.225958800 Eh -14400.9705 eV
5224
5225
5226---------------------------------------------
5227CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
5228---------------------------------------------
5229
5230ROOT 0: E= -529.2259588005 Eh
5231 0.97333 [ 0]: 22210000
5232 0.00897 [ 24]: 22012000
5233 0.00804 [ 70]: 21111100
5234 0.00438 [ 634]: 02210020
5235 0.00336 [ 148]: 20210200
5236
5237
5238--------------
5239DENSITY MATRIX
5240--------------
5241
5242 0 1 2 3 4 5
5243 0 1.990732 0.000000 0.000000 0.000000 0.000000 -0.000000
5244 1 0.000000 1.982844 -0.000000 0.000000 0.000000 -0.000000
5245 2 0.000000 -0.000000 1.972854 0.000000 0.000000 0.000000
5246 3 0.000000 0.000000 0.000000 1.000000 0.000000 -0.000000
5247 4 0.000000 0.000000 0.000000 0.000000 0.026728 0.000000
5248 5 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.015525
5249 6 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
5250 7 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
5251 6 7
5252 0 -0.000000 0.000000
5253 1 0.000000 0.000000
5254 2 -0.000000 -0.000000
5255 3 0.000000 0.000000
5256 4 0.000000 -0.000000
5257 5 0.000000 -0.000000
5258 6 0.009268 0.000000
5259 7 0.000000 0.002049
5260Trace of the electron density: 7.000000
5261Extracting Spin-Density from 2-RDM (MULT=2) ... done
5262
5263-------------------
5264SPIN-DENSITY MATRIX
5265-------------------
5266
5267 0 1 2 3 4 5
5268 0 0.000193 0.000004 0.000000 0.000007 0.000018 -0.000238
5269 1 0.000004 -0.000003 0.000000 0.000003 0.000000 -0.000044
5270 2 0.000000 0.000000 -0.000001 -0.000000 0.000041 -0.000000
5271 3 0.000007 0.000003 -0.000000 0.999613 0.000000 -0.000005
5272 4 0.000018 0.000000 0.000041 0.000000 0.000001 -0.000000
5273 5 -0.000238 -0.000044 -0.000000 -0.000005 -0.000000 0.000003
5274 6 -0.014805 -0.000342 -0.000000 0.000003 -0.000000 0.000001
5275 7 0.000010 -0.000252 0.000000 0.000000 0.000000 -0.000000
5276 6 7
5277 0 -0.014805 0.000010
5278 1 -0.000342 -0.000252
5279 2 -0.000000 0.000000
5280 3 0.000003 0.000000
5281 4 -0.000000 0.000000
5282 5 0.000001 -0.000000
5283 6 0.000194 0.000001
5284 7 0.000001 0.000000
5285Trace of the spin density: 1.000000
5286
5287-----------------
5288ENERGY COMPONENTS
5289-----------------
5290
5291One electron energy : -1017.026829639 Eh -27674.7070 eV
5292Two electron energy : 341.599257715 Eh 9295.3884 eV
5293Nuclear repulsion energy : 146.201613124 Eh 3978.3481 eV
5294 ----------------
5295 -529.225958800
5296
5297Kinetic energy : 529.180293012 Eh 14399.7278 eV
5298Potential energy : -1058.406251813 Eh -28800.6983 eV
5299Virial ratio : -2.000086295
5300 ----------------
5301 -529.225958800
5302
5303Core energy : -516.906432505 Eh -14065.7391 eV
5304
5305
5306----------------------------
5307LOEWDIN REDUCED ACTIVE MOs
5308----------------------------
5309
5310 12 13 14 15 16 17
5311 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
5312 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
5313 -------- -------- -------- -------- -------- --------
5314 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
5315 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
5316 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
5317 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
5318 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
5319 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
5320 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
5321 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
5322 2 C px 6.7 0.0 7.7 0.0 2.6 23.2
5323 2 C py 2.3 0.0 22.8 0.0 7.6 7.8
5324 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
5325 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
5326 3 P px 10.1 0.0 1.7 0.0 13.7 29.6
5327 3 P py 3.5 0.0 4.9 0.0 39.8 10.2
5328 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
5329
5330 18 19 20 21 22 23
5331 -1.04736 -0.61309 -0.18104 0.52659 1.06261 0.80332
5332 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
5333 -------- -------- -------- -------- -------- --------
5334 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
5335 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
5336 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
5337 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
5338 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
5339 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
5340 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
5341 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
5342 2 C px 0.0 0.1 0.0 0.3 0.1 21.5
5343 2 C py 0.0 0.4 0.0 0.9 0.0 7.2
5344 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
5345 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
5346 3 P px 0.0 0.2 0.0 0.9 0.0 24.1
5347 3 P py 0.0 0.6 0.0 2.7 0.0 8.3
5348 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
5349 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
5350 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
5351
5352 24 25 26 27 28 29
5353 1.87560 0.05995 0.15985 0.22547 0.27501 0.29593
5354 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
5355 -------- -------- -------- -------- -------- --------
5356 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
5357 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
5358 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
5359 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
5360 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
5361 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
5362 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
5363 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
5364 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
5365 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
5366 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
5367 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
5368 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
5369 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
5370 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
5371 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
5372 3 P px 0.0 0.0 7.4 18.5 15.4 0.0
5373 3 P py 0.0 0.0 21.3 6.3 5.3 0.0
5374 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
5375 3 P dx2y2 0.0 0.0 16.6 0.5 0.5 0.0
5376 3 P dxy 0.0 0.0 5.2 1.7 1.6 0.0
5377 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
5378 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
5379 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
5380 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
5381 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
5382
5383
5384-------------------------------------------------------------
5385 Forming the transition density ... done in 0.000403 sec
5386-------------------------------------------------------------
5387
5388
5389
5390==========================================
5391CASSCF UV, CD spectra and dipole moments
5392==========================================
5393-------------------
5394ABSORPTION SPECTRUM
5395-------------------
5396
5397Center of mass = ( 0.0000, 0.0000, -0.0000)
5398Nuclear contribution to the dipole moment = -1.798466, -1.049248, 0.000000 au
5399
5400Calculating the Dipole integrals ... done
5401Transforming integrals ... done
5402Calculating the Linear Momentum integrals ... done
5403Transforming integrals ... done
5404Calculating the Angular Momentum integrals ... done
5405Transforming integrals ... done
5406
5407------------------------------------------------------------------------------
5408 DIPOLE MOMENTS
5409------------------------------------------------------------------------------
5410 Root Block TX TY TZ |T|
5411 (Debye) (Debye) (Debye) (Debye)
5412------------------------------------------------------------------------------
5413 0 0 -0.10011 -0.05682 -0.00008 0.11512
5414
5415--------------
5416CASSCF TIMINGS
5417--------------
5418
5419Total time ... 12.9 sec
5420Sum of individual times ... 12.7 sec ( 98.8%)
5421
5422Calculation of AO operators
5423 F(Core) operator ... 2.6 sec ( 19.8%)
5424 G(Act) operator ... 2.5 sec ( 19.7%)
5425 J(AO) operators ... 0.0 sec ( 0.0%)
5426Calculation of MO transformed quantities
5427 J(MO) operators ... 7.3 sec ( 57.0%)
5428 (pq|rs) integrals ... 0.0 sec ( 0.0%)
5429 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
5430Configuration interaction steps
5431 CI-setup phase ... 0.0 sec ( 0.1%)
5432 CI-solution phase ... 0.3 sec ( 2.0%)
5433 Generation of densities ... 0.0 sec ( 0.1%)
5434Orbital improvement steps
5435 Orbital gradient ... 0.0 sec ( 0.0%)
5436 O(1) converger ... 0.0 sec ( 0.0%)
5437Properties ... 0.0 sec ( 0.0%)
5438 SOC integral calculation ... 0.0 sec ( 0.0%)
5439 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
5440 SOC RMEs ... 0.0 sec ( 0.0%)
5441
5442Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
5443
5444------------------------- --------------------
5445FINAL SINGLE POINT ENERGY -529.225958800452
5446------------------------- --------------------
5447
5448
5449
5450 ************************************************************
5451 * Program running with 4 parallel MPI-processes *
5452 * working on a common directory *
5453 ************************************************************
5454------------------------------------------------------------------------------
5455 ORCA SCF GRADIENT CALCULATION
5456------------------------------------------------------------------------------
5457
5458Gradient of the Hartree-Fock SCF energy:
5459Hartree-Fock type ... CASSCF
5460Number of electrons in CAS ... 7
5461Number of orbitals in CAS ... 8
5462File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
5463Number of operators ... 1
5464Number of atoms ... 6
5465Basis set dimensions ... 159
5466Integral neglect threshold ... 1.0e-13
5467Integral primitive cutoff ... 1.0e-14
5468SHARK Integral package ... ON
5469
5470Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
5471HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
5472Two-Electron gradient (SHARK) ... done ( 6.5 sec)
5473
5474------------------
5475CARTESIAN GRADIENT
5476------------------
5477
5478 1 C : 0.000025169 0.000010387 -0.000001602
5479 2 C : -0.000029045 0.000015580 0.000002739
5480 3 C : 0.000004140 -0.000028984 0.000003490
5481 4 P : 0.000003109 0.000000490 -0.000003261
5482 5 O : -0.000003372 0.000002526 -0.000001366
5483 6 - : 0.000000000 0.000000000 0.000000000
5484
5485Difference to translation invariance:
5486 : -0.0000000000 -0.0000000000 0.0000000000
5487
5488Difference to rotation invariance:
5489 : 0.0000003170 -0.0000005782 -0.0000797725
5490
5491Norm of the cartesian gradient ... 0.0000524151
5492RMS gradient ... 0.0000123544
5493MAX gradient ... 0.0000290454
5494
5495-------
5496TIMINGS
5497-------
5498
5499Total SCF gradient time ... 6.609 sec
5500
5501One electron gradient .... 0.029 sec ( 0.4%)
5502Two electron gradient .... 6.466 sec ( 97.8%)
5503
5504Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
5505------------------------------------------------------------------------------
5506 ORCA GEOMETRY RELAXATION STEP
5507------------------------------------------------------------------------------
5508
5509Reading the OPT-File ....done
5510Number of atoms .... 6
5511Number of degrees of freedom .... 18
5512Current Energy .... -529.225958800 Eh
5513Current gradient norm .... 0.000052415 Eh/bohr
5514# of structures/gradients available .... 3
5515# of structures/gradients to be used .... 3
5516First structure used .... 0
5517Maximum allowed component of the step .... 0.300
5518Transforming the gradients ....done
5519Building the approximate hessian ....(BFGS)done
5520Eigenvalues of the approximate hessian:
5521 0.449613 0.742172 1.458182 3.835799 5.598161 7.161777
5522 7.899180 9.891244 12.914120 14.303657 29.288568 41.949598
5523 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
5524
5525computing the step ....done
5526
5527The length of the step is .... 0.000030
5528Storing new coordinates ....done
5529The predicted energy change is .... -0.000000000
5530Previously predicted energy change .... -0.000000000
5531Actually observed energy change .... -0.000000014
5532Ratio of predicted to observed change .... 51.211267729
5533
5534 .--------------------.
5535 ----------------------|Geometry convergence|-------------------------
5536 Item value Tolerance Converged
5537 ---------------------------------------------------------------------
5538 Energy change -0.0000000144 0.0000000100 NO
5539 RMS gradient 0.0000123544 0.0000080000 NO
5540 MAX gradient 0.0000290454 0.0000300000 YES
5541 RMS step 0.0000070643 0.0001000000 YES
5542 MAX step 0.0000172211 0.0002000000 YES
5543 -------------------------------------------------------------------------
5544
5545The optimization has not yet converged - more geometry cycles are needed
5546
5547
5548 *************************************************************
5549 * GEOMETRY OPTIMIZATION CYCLE 4 *
5550 *************************************************************
5551---------------------------------
5552CARTESIAN COORDINATES (ANGSTROEM)
5553---------------------------------
5554 C -1.630390 -0.950901 0.000000
5555 C -0.524177 -0.307499 -0.000001
5556 C 0.565087 0.328731 0.000002
5557 P 1.969486 1.149054 -0.000000
5558 O -2.619639 -1.526626 -0.000000
5559 - 0.001528 -0.037484 -0.006587
5560
5561----------------------------
5562CARTESIAN COORDINATES (A.U.)
5563----------------------------
5564 NO LB ZA FRAG MASS X Y Z
5565 0 C 6.0000 0 12.011 -3.080990 -1.796943 0.000000
5566 1 C 6.0000 0 12.011 -0.990550 -0.581089 -0.000002
5567 2 C 6.0000 0 12.011 1.067860 0.621212 0.000003
5568 3 P 15.0000 0 30.974 3.721789 2.171398 -0.000001
5569 4 O 8.0000 0 15.999 -4.950400 -2.884905 -0.000000
5570 5 - 0.0000 0 0.000 0.002888 -0.070835 -0.012448
5571
5572--------------------------------
5573INTERNAL COORDINATES (ANGSTROEM)
5574--------------------------------
5575 C 0 0 0 0.000000000000 0.00000000 0.00000000
5576 C 1 0 0 1.279716170005 0.00000000 0.00000000
5577 C 2 1 0 1.261461533236 179.89452497 0.00000000
5578 P 3 2 1 1.626427168549 179.99922589 346.36227814
5579 O 1 2 3 1.144584261195 179.98476993 179.89256126
5580 - 2 1 5 0.591030408634 176.93555866 11.83817674
5581
5582---------------------------
5583INTERNAL COORDINATES (A.U.)
5584---------------------------
5585 C 0 0 0 0.000000000000 0.00000000 0.00000000
5586 C 1 0 0 2.418313090460 0.00000000 0.00000000
5587 C 2 1 0 2.383816826293 179.89452497 0.00000000
5588 P 3 2 1 3.073501925327 179.99922589 346.36227814
5589 O 1 2 3 2.162950790855 179.98476993 179.89256126
5590 - 2 1 5 1.116885609137 176.93555866 11.83817674
5591
5592
5593
5594 ************************************************************
5595 * Program running with 4 parallel MPI-processes *
5596 * working on a common directory *
5597 ************************************************************
5598------------------------------------------------------------------------------
5599 ___
5600 / \ - P O W E R E D B Y -
5601 / \
5602 | | | _ _ __ _____ __ __
5603 | | | | | | | / \ | _ \ | | / |
5604 \ \/ | | | | / \ | | | | | | / /
5605 / \ \ | |__| | / /\ \ | |_| | | |/ /
5606 | | | | __ | / /__\ \ | / | \
5607 | | | | | | | | __ | | \ | |\ \
5608 \ / | | | | | | | | | |\ \ | | \ \
5609 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
5610
5611 - O R C A' S B I G F R I E N D -
5612 &
5613 - I N T E G R A L F E E D E R -
5614
5615 v1 FN, 2020, v2 2021
5616------------------------------------------------------------------------------
5617
5618
5619Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
5620----------------------
5621SHARK INTEGRAL PACKAGE
5622----------------------
5623
5624Number of atoms ... 6
5625Number of basis functions ... 208
5626Number of shells ... 92
5627Maximum angular momentum ... 3
5628Integral batch strategy ... SHARK/LIBINT Hybrid
5629RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
5630Printlevel ... 1
5631Contraction scheme used ... PARTIAL GENERAL contraction
5632Coulomb Range Separation ... NOT USED
5633Exchange Range Separation ... NOT USED
5634Finite Nucleus Model ... NOT USED
5635Auxiliary Coulomb fitting basis ... NOT available
5636Auxiliary J/K fitting basis ... NOT available
5637Auxiliary Correlation fitting basis ... NOT available
5638Auxiliary 'external' fitting basis ... NOT available
5639Integral threshold ... 1.000000e-13
5640Primitive cut-off ... 1.000000e-14
5641Primitive pair pre-selection threshold ... 1.000000e-14
5642
5643Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
5644Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
5645Organizing shell pair data ... done ( 0.0 sec)
5646Shell pair information
5647Total number of shell pairs ... 4278
5648Shell pairs after pre-screening ... 3158
5649Total number of primitive shell pairs ... 5062
5650Primitive shell pairs kept ... 3651
5651 la=0 lb=0: 888 shell pairs
5652 la=1 lb=0: 893 shell pairs
5653 la=1 lb=1: 207 shell pairs
5654 la=2 lb=0: 507 shell pairs
5655 la=2 lb=1: 207 shell pairs
5656 la=2 lb=2: 62 shell pairs
5657 la=3 lb=0: 233 shell pairs
5658 la=3 lb=1: 93 shell pairs
5659 la=3 lb=2: 53 shell pairs
5660 la=3 lb=3: 15 shell pairs
5661
5662Calculating one electron integrals ... done ( 0.0 sec)
5663Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201520714972 Eh
5664
5665SHARK setup successfully completed in 0.2 seconds
5666
5667Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
5668
5669
5670 ************************************************************
5671 * Program running with 4 parallel MPI-processes *
5672 * working on a common directory *
5673 ************************************************************
5674
5675Diagonalization of the overlap matrix:
5676Smallest eigenvalue ... 1.783e-05
5677Time for diagonalization ... 0.005 sec
5678Threshold for overlap eigenvalues ... 1.000e-08
5679Number of eigenvalues below threshold ... 0
5680Time for construction of square roots ... 0.002 sec
5681Total time needed ... 0.008 sec
5682
5683
5684
5685 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
5686
5687
5688
5689 ************************************************************
5690 * Program running with 4 parallel MPI-processes *
5691 * working on a common directory *
5692 ************************************************************
5693-------------------------------------------------------------------------------
5694 ORCA-CASSCF
5695-------------------------------------------------------------------------------
5696
5697Setting up the integral package ... done
5698Building the CAS space ... done (1016 configurations for Mult=2)
5699----------------
5700GENERAL CI SETUP
5701----------------
5702
5703Checking configurations ... done
5704Determining NSOMO,NDOMO and NVMO ... done
5705Building up the tree ... done
5706Building N-1 electron tree ... done
5707Building RI configuration space ... done
5708Analyzing the RI configuration space ... done
5709Determining NDOMO,NSOMO,NVMO for RI space ... done
5710Determination of address arrays ... done
5711Looking for max. no of open shells ... done
5712Setting up coupling coefficient container ... Memory for address arrays ... done
5713Make address arrays ... done
5714Memory for buffers ... done
5715Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
5716Trivial cases - DOMO's ... done ( 0.0 MB)
5717Number of open shells ... 1
5718domo->virtual excitations ... done ( 0.0 MB)
5719domo->somo excitations ... done ( 0.0 MB)
5720somo->virtual excitations ... done ( 0.0 MB)
5721somo->somo excitations ... done ( 0.0 MB)
5722Number of open shells ... 3
5723domo->virtual excitations ... done ( 0.0 MB)
5724domo->somo excitations ... done ( 0.0 MB)
5725somo->virtual excitations ... done ( 0.0 MB)
5726somo->somo excitations ... done ( 0.0 MB)
5727Number of open shells ... 5
5728domo->virtual excitations ... done ( 0.0 MB)
5729domo->somo excitations ... done ( 0.0 MB)
5730somo->virtual excitations ... done ( 0.0 MB)
5731somo->somo excitations ... done ( 0.0 MB)
5732Number of open shells ... 7
5733domo->virtual excitations ... done ( 0.1 MB)
5734domo->somo excitations ... done ( 0.1 MB)
5735somo->virtual excitations ... done ( 0.1 MB)
5736somo->somo excitations ... done ( 0.1 MB)
5737Coupling container construction done
5738done
5739Now recording sub-block dimensions ... done
5740Memory used for TGeneralCI arrays = 0.7 MB
5741 Original space = 0.0
5742 RI space = 0.0
5743 Address arrays = 0.1
5744 Coupling coeffs = 0.5
5745Multiplicity ... 2
5746# of electrons ... 7
5747# of orbitals ... 8
5748# of roots requested ... 1
5749Configuration space:
5750# of configurations ... 1016
5751# of CSF's ... 2352
5752# of rejected configurations ... 0
5753Min. # of SOMOs ... 1
5754Max. # of SOMOs ... 7
5755Max. # of DOMOs ... 3
5756Max. # of VMOs ... 4
5757RI Configuration space:
5758# of configurations ... 1016
5759# of CSF's ... 2352
5760# of rejected configurations ... 0
5761Min. # of SOMOs ... 0
5762Max. # of SOMOs ... 7
5763Max. # of DOMOs ... 3
5764Max. # of VMOs ... 4
5765(N-1) Electron Configuration space:
5766# of configurations ... 784
5767CSF dimensions:
5768 1 SOMOs give 1 CSFs
5769 3 SOMOs give 2 CSFs
5770 5 SOMOs give 5 CSFs
5771 7 SOMOs give 14 CSFs
5772
5773
5774SYSTEM-SPECIFIC SETTINGS:
5775Number of active electrons ... 7
5776Number of active orbitals ... 8
5777Total number of electrons ... 41
5778Total number of orbitals ... 159
5779
5780Determined orbital ranges:
5781 Internal 0 - 16 ( 17 orbitals)
5782 Active 17 - 24 ( 8 orbitals)
5783 External 25 - 158 ( 134 orbitals)
5784Number of rotation parameters ... 3486
5785
5786CI-STEP:
5787CI strategy ... General CI
5788Number of multiplicity blocks ... 1
5789BLOCK 1 WEIGHT= 1.0000
5790 Multiplicity ... 2
5791 #(Configurations) ... 1016
5792 #(CSFs) ... 2352
5793 #(Roots) ... 1
5794 ROOT=0 WEIGHT= 1.000000
5795
5796 PrintLevel ... 1
5797 N(GuessMat) ... 512
5798 MaxDim(CI) ... 10
5799 MaxIter(CI) ... 64
5800 Energy Tolerance CI ... 1.00e-08
5801 Residual Tolerance CI ... 1.00e-08
5802 Shift(CI) ... 1.00e-04
5803
5804INTEGRAL-TRANSFORMATION-STEP:
5805 Algorithm ... EXACT
5806
5807ORBITAL-IMPROVEMENT-STEP:
5808 Algorithm ... SuperCI(PT)
5809 Default Parametrization ... CAYLEY
5810 Act-Act rotations ... depends on algorithm used
5811
5812 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
5813 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
5814
5815 MaxRot ... 2.00e-01
5816 Max. no of vectors (DIIS) ... 15
5817 DThresh (cut-off) metric ... 1.00e-06
5818 Switch step at gradient ... 3.00e-02
5819 Switch step at iteration ... 50
5820 Switch step to ... SuperCI(PT)
5821
5822SCF-SETTINGS:
5823 Incremental ... on
5824 RIJCOSX approximation ... off
5825 RI-JK approximation ... off
5826 AO integral handling ... DIRECT
5827 Integral Neglect Thresh ... 1.00e-13
5828 Primitive cutoff TCut ... 1.00e-14
5829 Energy convergence tolerance ... 1.00e-07
5830 Orbital gradient convergence ... 1.00e-05
5831 Max. number of iterations ... 75
5832
5833
5834FINAL ORBITALS:
5835 Active Orbitals ... natural
5836 Internal Orbitals ... canonical
5837 External Orbitals ... canonical
5838
5839------------------
5840CAS-SCF ITERATIONS
5841------------------
5842
5843
5844MACRO-ITERATION 1:
5845 --- Inactive Energy E0 = -516.90643694 Eh
5846CI-ITERATION 0:
5847 -529.220218026 0.026898390661 ( 0.00)
5848CI-ITERATION 1:
5849 -529.225917317 0.000186419977 ( 0.00)
5850CI-ITERATION 2:
5851 -529.225958145 0.000003045608 ( 0.00)
5852CI-ITERATION 3:
5853 -529.225958790 0.000000033580 ( 0.00)
5854CI-ITERATION 4:
5855 -529.225958797 0.000000000218 ( 0.00)
5856 CI-PROBLEM SOLVED
5857 DENSITIES MADE
5858
5859 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
5860
5861BLOCK 1 MULT= 2 NROOTS= 1
5862ROOT 0: E= -529.2259587973 Eh
5863 0.97333 [ 0]: 22210000
5864 0.00897 [ 24]: 22012000
5865 0.00804 [ 70]: 21111100
5866 0.00438 [ 634]: 02210020
5867 0.00336 [ 148]: 20210200
5868
5869 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
5870
5871 E(CAS)= -529.225958797 Eh DE= 0.000000e+00
5872 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
5873 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
5874 ||g|| = 3.008225e-04 Max(G)= 2.183072e-04 Rot=24,14
5875 --- Orbital Update [SuperCI(PT)]
5876 --- Canonicalize Internal Space
5877 --- Canonicalize External Space
5878 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000620483 Max(X)(26,23) = -0.000340239
5879 --- SFit(Active Orbitals)
5880
5881MACRO-ITERATION 2:
5882 --- Inactive Energy E0 = -516.90643677 Eh
5883CI-ITERATION 0:
5884 -529.220218040 0.026898422900 ( 0.00)
5885CI-ITERATION 1:
5886 -529.225917338 0.000186420772 ( 0.00)
5887CI-ITERATION 2:
5888 -529.225958167 0.000003045624 ( 0.00)
5889CI-ITERATION 3:
5890 -529.225958812 0.000000033580 ( 0.00)
5891CI-ITERATION 4:
5892 -529.225958819 0.000000000218 ( 0.00)
5893 CI-PROBLEM SOLVED
5894 DENSITIES MADE
5895 E(CAS)= -529.225958819 Eh DE= -2.160618e-08
5896 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
5897 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
5898 ||g|| = 1.654474e-04 Max(G)= 7.183114e-05 Rot=149,14
5899 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
5900 --- FINALIZING ORBITALS ---
5901 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
5902 --- Forming Natural Orbitals
5903 --- Canonicalize Internal Space
5904 --- Canonicalize External Space
5905
5906MACRO-ITERATION 3:
5907 --- Inactive Energy E0 = -516.90643677 Eh
5908 --- All densities will be recomputed
5909CI-ITERATION 0:
5910 -529.220218040 0.026898425700 ( 0.00)
5911CI-ITERATION 1:
5912 -529.225917339 0.000186420271 ( 0.00)
5913CI-ITERATION 2:
5914 -529.225958167 0.000003045614 ( 0.00)
5915CI-ITERATION 3:
5916 -529.225958812 0.000000033580 ( 0.00)
5917CI-ITERATION 4:
5918 -529.225958819 0.000000000218 ( 0.00)
5919 CI-PROBLEM SOLVED
5920 DENSITIES MADE
5921 E(CAS)= -529.225958819 Eh DE= -2.501110e-12
5922 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
5923 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
5924 ||g|| = 1.654474e-04 Max(G)= -7.182992e-05 Rot=149,14
5925--------------
5926CASSCF RESULTS
5927--------------
5928
5929Final CASSCF energy : -529.225958819 Eh -14400.9705 eV
5930
5931
5932---------------------------------------------
5933CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
5934---------------------------------------------
5935
5936ROOT 0: E= -529.2259588189 Eh
5937 0.97333 [ 0]: 22210000
5938 0.00897 [ 24]: 22012000
5939 0.00804 [ 70]: 21111100
5940 0.00438 [ 634]: 02210020
5941 0.00336 [ 148]: 20210200
5942
5943
5944--------------
5945DENSITY MATRIX
5946--------------
5947
5948 0 1 2 3 4 5
5949 0 1.990732 -0.000000 0.000000 -0.000000 0.000000 -0.000000
5950 1 -0.000000 1.982844 -0.000000 -0.000000 0.000000 0.000000
5951 2 0.000000 -0.000000 1.972854 -0.000000 -0.000000 0.000000
5952 3 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 0.000000
5953 4 0.000000 0.000000 -0.000000 -0.000000 0.026728 0.000000
5954 5 -0.000000 0.000000 0.000000 0.000000 0.000000 0.015525
5955 6 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
5956 7 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5957 6 7
5958 0 -0.000000 -0.000000
5959 1 0.000000 0.000000
5960 2 0.000000 0.000000
5961 3 0.000000 0.000000
5962 4 -0.000000 0.000000
5963 5 -0.000000 0.000000
5964 6 0.009268 0.000000
5965 7 0.000000 0.002049
5966Trace of the electron density: 7.000000
5967Extracting Spin-Density from 2-RDM (MULT=2) ... done
5968
5969-------------------
5970SPIN-DENSITY MATRIX
5971-------------------
5972
5973 0 1 2 3 4 5
5974 0 0.000193 0.000004 0.000000 -0.000007 0.000021 -0.000238
5975 1 0.000004 -0.000003 0.000000 -0.000003 0.000000 -0.000044
5976 2 0.000000 0.000000 -0.000001 0.000000 0.000041 -0.000000
5977 3 -0.000007 -0.000003 0.000000 0.999613 -0.000000 0.000005
5978 4 0.000021 0.000000 0.000041 -0.000000 0.000001 -0.000000
5979 5 -0.000238 -0.000044 -0.000000 0.000005 -0.000000 0.000003
5980 6 0.014805 0.000342 0.000000 0.000003 0.000000 -0.000001
5981 7 -0.000010 0.000252 -0.000000 0.000000 -0.000000 0.000000
5982 6 7
5983 0 0.014805 -0.000010
5984 1 0.000342 0.000252
5985 2 0.000000 -0.000000
5986 3 0.000003 0.000000
5987 4 0.000000 -0.000000
5988 5 -0.000001 0.000000
5989 6 0.000194 0.000001
5990 7 0.000001 0.000000
5991Trace of the spin density: 1.000000
5992
5993-----------------
5994ENERGY COMPONENTS
5995-----------------
5996
5997One electron energy : -1017.026641956 Eh -27674.7019 eV
5998Two electron energy : 341.599162422 Eh 9295.3858 eV
5999Nuclear repulsion energy : 146.201520715 Eh 3978.3456 eV
6000 ----------------
6001 -529.225958819
6002
6003Kinetic energy : 529.180275156 Eh 14399.7274 eV
6004Potential energy : -1058.406233975 Eh -28800.6978 eV
6005Virial ratio : -2.000086329
6006 ----------------
6007 -529.225958819
6008
6009Core energy : -516.906436768 Eh -14065.7392 eV
6010
6011
6012----------------------------
6013LOEWDIN REDUCED ACTIVE MOs
6014----------------------------
6015
6016 12 13 14 15 16 17
6017 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
6018 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
6019 -------- -------- -------- -------- -------- --------
6020 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
6021 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
6022 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
6023 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
6024 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
6025 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
6026 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
6027 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
6028 2 C px 6.7 0.0 7.7 0.0 2.5 23.2
6029 2 C py 2.3 0.0 22.8 0.0 7.6 7.8
6030 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
6031 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
6032 3 P px 10.1 0.0 1.7 0.0 13.7 29.5
6033 3 P py 3.5 0.0 4.9 0.0 39.8 10.2
6034 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
6035
6036 18 19 20 21 22 23
6037 -1.04736 -0.61309 -0.18104 0.52659 1.06260 0.80332
6038 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
6039 -------- -------- -------- -------- -------- --------
6040 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
6041 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
6042 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
6043 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
6044 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
6045 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
6046 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
6047 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
6048 2 C px 0.0 0.1 0.0 0.3 0.1 21.5
6049 2 C py 0.0 0.4 0.0 0.9 0.0 7.2
6050 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
6051 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
6052 3 P px 0.0 0.2 0.0 0.9 0.0 24.1
6053 3 P py 0.0 0.6 0.0 2.7 0.0 8.3
6054 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
6055 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
6056 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
6057
6058 24 25 26 27 28 29
6059 1.87560 0.05995 0.15985 0.22547 0.27501 0.29593
6060 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
6061 -------- -------- -------- -------- -------- --------
6062 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
6063 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
6064 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
6065 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
6066 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
6067 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
6068 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
6069 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
6070 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
6071 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
6072 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
6073 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
6074 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
6075 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
6076 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
6077 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
6078 3 P px 0.0 0.0 7.4 18.5 15.4 0.0
6079 3 P py 0.0 0.0 21.3 6.3 5.3 0.0
6080 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
6081 3 P dx2y2 0.0 0.0 16.6 0.5 0.5 0.0
6082 3 P dxy 0.0 0.0 5.2 1.7 1.6 0.0
6083 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
6084 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
6085 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
6086 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
6087 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
6088
6089
6090-------------------------------------------------------------
6091 Forming the transition density ... done in 0.000391 sec
6092-------------------------------------------------------------
6093
6094
6095
6096==========================================
6097CASSCF UV, CD spectra and dipole moments
6098==========================================
6099-------------------
6100ABSORPTION SPECTRUM
6101-------------------
6102
6103Center of mass = ( 0.0000, 0.0000, -0.0000)
6104Nuclear contribution to the dipole moment = -1.798466, -1.049250, 0.000000 au
6105
6106Calculating the Dipole integrals ... done
6107Transforming integrals ... done
6108Calculating the Linear Momentum integrals ... done
6109Transforming integrals ... done
6110Calculating the Angular Momentum integrals ... done
6111Transforming integrals ... done
6112
6113------------------------------------------------------------------------------
6114 DIPOLE MOMENTS
6115------------------------------------------------------------------------------
6116 Root Block TX TY TZ |T|
6117 (Debye) (Debye) (Debye) (Debye)
6118------------------------------------------------------------------------------
6119 0 0 -0.10010 -0.05684 -0.00008 0.11512
6120
6121--------------
6122CASSCF TIMINGS
6123--------------
6124
6125Total time ... 12.9 sec
6126Sum of individual times ... 12.7 sec ( 98.9%)
6127
6128Calculation of AO operators
6129 F(Core) operator ... 2.6 sec ( 19.8%)
6130 G(Act) operator ... 2.5 sec ( 19.7%)
6131 J(AO) operators ... 0.0 sec ( 0.0%)
6132Calculation of MO transformed quantities
6133 J(MO) operators ... 7.3 sec ( 57.0%)
6134 (pq|rs) integrals ... 0.0 sec ( 0.0%)
6135 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
6136Configuration interaction steps
6137 CI-setup phase ... 0.0 sec ( 0.1%)
6138 CI-solution phase ... 0.3 sec ( 2.0%)
6139 Generation of densities ... 0.0 sec ( 0.1%)
6140Orbital improvement steps
6141 Orbital gradient ... 0.0 sec ( 0.0%)
6142 O(1) converger ... 0.0 sec ( 0.0%)
6143Properties ... 0.0 sec ( 0.0%)
6144 SOC integral calculation ... 0.0 sec ( 0.0%)
6145 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
6146 SOC RMEs ... 0.0 sec ( 0.0%)
6147
6148Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
6149
6150------------------------- --------------------
6151FINAL SINGLE POINT ENERGY -529.225958818901
6152------------------------- --------------------
6153
6154
6155
6156 ************************************************************
6157 * Program running with 4 parallel MPI-processes *
6158 * working on a common directory *
6159 ************************************************************
6160------------------------------------------------------------------------------
6161 ORCA SCF GRADIENT CALCULATION
6162------------------------------------------------------------------------------
6163
6164Gradient of the Hartree-Fock SCF energy:
6165Hartree-Fock type ... CASSCF
6166Number of electrons in CAS ... 7
6167Number of orbitals in CAS ... 8
6168File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
6169Number of operators ... 1
6170Number of atoms ... 6
6171Basis set dimensions ... 159
6172Integral neglect threshold ... 1.0e-13
6173Integral primitive cutoff ... 1.0e-14
6174SHARK Integral package ... ON
6175
6176Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
6177HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
6178Two-Electron gradient (SHARK) ... done ( 6.4 sec)
6179
6180------------------
6181CARTESIAN GRADIENT
6182------------------
6183
6184 1 C : 0.000028810 0.000006439 -0.000001760
6185 2 C : -0.000030419 0.000017429 0.000003029
6186 3 C : 0.000004253 -0.000027739 0.000003649
6187 4 P : 0.000003313 -0.000000218 -0.000003460
6188 5 O : -0.000005957 0.000004089 -0.000001457
6189 6 - : 0.000000000 0.000000000 0.000000000
6190
6191Difference to translation invariance:
6192 : -0.0000000000 -0.0000000000 0.0000000000
6193
6194Difference to rotation invariance:
6195 : 0.0000003618 -0.0000006577 -0.0000807047
6196
6197Norm of the cartesian gradient ... 0.0000546899
6198RMS gradient ... 0.0000128905
6199MAX gradient ... 0.0000304193
6200
6201-------
6202TIMINGS
6203-------
6204
6205Total SCF gradient time ... 6.526 sec
6206
6207One electron gradient .... 0.021 sec ( 0.3%)
6208Two electron gradient .... 6.422 sec ( 98.4%)
6209
6210Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
6211------------------------------------------------------------------------------
6212 ORCA GEOMETRY RELAXATION STEP
6213------------------------------------------------------------------------------
6214
6215Reading the OPT-File ....done
6216Number of atoms .... 6
6217Number of degrees of freedom .... 18
6218Current Energy .... -529.225958819 Eh
6219Current gradient norm .... 0.000054690 Eh/bohr
6220# of structures/gradients available .... 4
6221# of structures/gradients to be used .... 4
6222First structure used .... 0
6223Maximum allowed component of the step .... 0.300
6224Transforming the gradients ....done
6225Building the approximate hessian ....(BFGS)done
6226Eigenvalues of the approximate hessian:
6227 0.055131 0.699115 1.391937 3.471308 4.620505 7.164834
6228 7.893447 9.572216 12.967222 14.362379 28.916179 41.858713
6229 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
6230
6231computing the step ....done
6232
6233The length of the step is .... 0.000414
6234Storing new coordinates ....done
6235The predicted energy change is .... -0.000000005
6236Previously predicted energy change .... -0.000000000
6237Actually observed energy change .... -0.000000018
6238Ratio of predicted to observed change .... 50.823340639
6239
6240 .--------------------.
6241 ----------------------|Geometry convergence|-------------------------
6242 Item value Tolerance Converged
6243 ---------------------------------------------------------------------
6244 Energy change -0.0000000184 0.0000000100 NO
6245 RMS gradient 0.0000128905 0.0000080000 NO
6246 MAX gradient 0.0000304193 0.0000300000 NO
6247 RMS step 0.0000975659 0.0001000000 YES
6248 MAX step 0.0002416299 0.0002000000 NO
6249 -------------------------------------------------------------------------
6250
6251The optimization has not yet converged - more geometry cycles are needed
6252
6253
6254 *************************************************************
6255 * GEOMETRY OPTIMIZATION CYCLE 5 *
6256 *************************************************************
6257---------------------------------
6258CARTESIAN COORDINATES (ANGSTROEM)
6259---------------------------------
6260 C -1.630374 -0.950974 0.000000
6261 C -0.524097 -0.307627 -0.000008
6262 C 0.565079 0.328780 0.000013
6263 P 1.969487 1.149092 -0.000004
6264 O -2.619716 -1.526547 -0.000000
6265 - 0.001569 -0.037526 -0.006586
6266
6267----------------------------
6268CARTESIAN COORDINATES (A.U.)
6269----------------------------
6270 NO LB ZA FRAG MASS X Y Z
6271 0 C 6.0000 0 12.011 -3.080960 -1.797080 0.000001
6272 1 C 6.0000 0 12.011 -0.990399 -0.581331 -0.000015
6273 2 C 6.0000 0 12.011 1.067845 0.621304 0.000025
6274 3 P 15.0000 0 30.974 3.721790 2.171469 -0.000007
6275 4 O 8.0000 0 15.999 -4.950546 -2.884756 -0.000000
6276 5 - 0.0000 0 0.000 0.002965 -0.070914 -0.012445
6277
6278--------------------------------
6279INTERNAL COORDINATES (ANGSTROEM)
6280--------------------------------
6281 C 0 0 0 0.000000000000 0.00000000 0.00000000
6282 C 1 0 0 1.279743706901 0.00000000 0.00000000
6283 C 2 1 0 1.261474660288 179.88200074 0.00000000
6284 P 3 2 1 1.626429062932 179.99118965 189.50583698
6285 O 1 2 3 1.144588825080 179.99009490 178.32505245
6286 - 2 1 5 0.591034924073 176.94825974 9.73939626
6287
6288---------------------------
6289INTERNAL COORDINATES (A.U.)
6290---------------------------
6291 C 0 0 0 0.000000000000 0.00000000 0.00000000
6292 C 1 0 0 2.418365127651 0.00000000 0.00000000
6293 C 2 1 0 2.383841632825 179.88200074 0.00000000
6294 P 3 2 1 3.073505505191 179.99118965 189.50583698
6295 O 1 2 3 2.162959415349 179.99009490 178.32505245
6296 - 2 1 5 1.116894142081 176.94825974 9.73939626
6297
6298
6299
6300 ************************************************************
6301 * Program running with 4 parallel MPI-processes *
6302 * working on a common directory *
6303 ************************************************************
6304------------------------------------------------------------------------------
6305 ___
6306 / \ - P O W E R E D B Y -
6307 / \
6308 | | | _ _ __ _____ __ __
6309 | | | | | | | / \ | _ \ | | / |
6310 \ \/ | | | | / \ | | | | | | / /
6311 / \ \ | |__| | / /\ \ | |_| | | |/ /
6312 | | | | __ | / /__\ \ | / | \
6313 | | | | | | | | __ | | \ | |\ \
6314 \ / | | | | | | | | | |\ \ | | \ \
6315 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
6316
6317 - O R C A' S B I G F R I E N D -
6318 &
6319 - I N T E G R A L F E E D E R -
6320
6321 v1 FN, 2020, v2 2021
6322------------------------------------------------------------------------------
6323
6324
6325Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
6326----------------------
6327SHARK INTEGRAL PACKAGE
6328----------------------
6329
6330Number of atoms ... 6
6331Number of basis functions ... 208
6332Number of shells ... 92
6333Maximum angular momentum ... 3
6334Integral batch strategy ... SHARK/LIBINT Hybrid
6335RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
6336Printlevel ... 1
6337Contraction scheme used ... PARTIAL GENERAL contraction
6338Coulomb Range Separation ... NOT USED
6339Exchange Range Separation ... NOT USED
6340Finite Nucleus Model ... NOT USED
6341Auxiliary Coulomb fitting basis ... NOT available
6342Auxiliary J/K fitting basis ... NOT available
6343Auxiliary Correlation fitting basis ... NOT available
6344Auxiliary 'external' fitting basis ... NOT available
6345Integral threshold ... 1.000000e-13
6346Primitive cut-off ... 1.000000e-14
6347Primitive pair pre-selection threshold ... 1.000000e-14
6348
6349Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
6350Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
6351Organizing shell pair data ... done ( 0.0 sec)
6352Shell pair information
6353Total number of shell pairs ... 4278
6354Shell pairs after pre-screening ... 3158
6355Total number of primitive shell pairs ... 5062
6356Primitive shell pairs kept ... 3651
6357 la=0 lb=0: 888 shell pairs
6358 la=1 lb=0: 893 shell pairs
6359 la=1 lb=1: 207 shell pairs
6360 la=2 lb=0: 507 shell pairs
6361 la=2 lb=1: 207 shell pairs
6362 la=2 lb=2: 62 shell pairs
6363 la=3 lb=0: 233 shell pairs
6364 la=3 lb=1: 93 shell pairs
6365 la=3 lb=2: 53 shell pairs
6366 la=3 lb=3: 15 shell pairs
6367
6368Calculating one electron integrals ... done ( 0.0 sec)
6369Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.200271912133 Eh
6370
6371SHARK setup successfully completed in 0.2 seconds
6372
6373Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
6374
6375
6376 ************************************************************
6377 * Program running with 4 parallel MPI-processes *
6378 * working on a common directory *
6379 ************************************************************
6380
6381Diagonalization of the overlap matrix:
6382Smallest eigenvalue ... 1.783e-05
6383Time for diagonalization ... 0.004 sec
6384Threshold for overlap eigenvalues ... 1.000e-08
6385Number of eigenvalues below threshold ... 0
6386Time for construction of square roots ... 0.002 sec
6387Total time needed ... 0.006 sec
6388
6389
6390
6391 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
6392
6393
6394
6395 ************************************************************
6396 * Program running with 4 parallel MPI-processes *
6397 * working on a common directory *
6398 ************************************************************
6399-------------------------------------------------------------------------------
6400 ORCA-CASSCF
6401-------------------------------------------------------------------------------
6402
6403Setting up the integral package ... done
6404Building the CAS space ... done (1016 configurations for Mult=2)
6405----------------
6406GENERAL CI SETUP
6407----------------
6408
6409Checking configurations ... done
6410Determining NSOMO,NDOMO and NVMO ... done
6411Building up the tree ... done
6412Building N-1 electron tree ... done
6413Building RI configuration space ... done
6414Analyzing the RI configuration space ... done
6415Determining NDOMO,NSOMO,NVMO for RI space ... done
6416Determination of address arrays ... done
6417Looking for max. no of open shells ... done
6418Setting up coupling coefficient container ... Memory for address arrays ... done
6419Make address arrays ... done
6420Memory for buffers ... done
6421Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
6422Trivial cases - DOMO's ... done ( 0.0 MB)
6423Number of open shells ... 1
6424domo->virtual excitations ... done ( 0.0 MB)
6425domo->somo excitations ... done ( 0.0 MB)
6426somo->virtual excitations ... done ( 0.0 MB)
6427somo->somo excitations ... done ( 0.0 MB)
6428Number of open shells ... 3
6429domo->virtual excitations ... done ( 0.0 MB)
6430domo->somo excitations ... done ( 0.0 MB)
6431somo->virtual excitations ... done ( 0.0 MB)
6432somo->somo excitations ... done ( 0.0 MB)
6433Number of open shells ... 5
6434domo->virtual excitations ... done ( 0.0 MB)
6435domo->somo excitations ... done ( 0.0 MB)
6436somo->virtual excitations ... done ( 0.0 MB)
6437somo->somo excitations ... done ( 0.0 MB)
6438Number of open shells ... 7
6439domo->virtual excitations ... done ( 0.1 MB)
6440domo->somo excitations ... done ( 0.1 MB)
6441somo->virtual excitations ... done ( 0.1 MB)
6442somo->somo excitations ... done ( 0.1 MB)
6443Coupling container construction done
6444done
6445Now recording sub-block dimensions ... done
6446Memory used for TGeneralCI arrays = 0.7 MB
6447 Original space = 0.0
6448 RI space = 0.0
6449 Address arrays = 0.1
6450 Coupling coeffs = 0.5
6451Multiplicity ... 2
6452# of electrons ... 7
6453# of orbitals ... 8
6454# of roots requested ... 1
6455Configuration space:
6456# of configurations ... 1016
6457# of CSF's ... 2352
6458# of rejected configurations ... 0
6459Min. # of SOMOs ... 1
6460Max. # of SOMOs ... 7
6461Max. # of DOMOs ... 3
6462Max. # of VMOs ... 4
6463RI Configuration space:
6464# of configurations ... 1016
6465# of CSF's ... 2352
6466# of rejected configurations ... 0
6467Min. # of SOMOs ... 0
6468Max. # of SOMOs ... 7
6469Max. # of DOMOs ... 3
6470Max. # of VMOs ... 4
6471(N-1) Electron Configuration space:
6472# of configurations ... 784
6473CSF dimensions:
6474 1 SOMOs give 1 CSFs
6475 3 SOMOs give 2 CSFs
6476 5 SOMOs give 5 CSFs
6477 7 SOMOs give 14 CSFs
6478
6479
6480SYSTEM-SPECIFIC SETTINGS:
6481Number of active electrons ... 7
6482Number of active orbitals ... 8
6483Total number of electrons ... 41
6484Total number of orbitals ... 159
6485
6486Determined orbital ranges:
6487 Internal 0 - 16 ( 17 orbitals)
6488 Active 17 - 24 ( 8 orbitals)
6489 External 25 - 158 ( 134 orbitals)
6490Number of rotation parameters ... 3486
6491
6492CI-STEP:
6493CI strategy ... General CI
6494Number of multiplicity blocks ... 1
6495BLOCK 1 WEIGHT= 1.0000
6496 Multiplicity ... 2
6497 #(Configurations) ... 1016
6498 #(CSFs) ... 2352
6499 #(Roots) ... 1
6500 ROOT=0 WEIGHT= 1.000000
6501
6502 PrintLevel ... 1
6503 N(GuessMat) ... 512
6504 MaxDim(CI) ... 10
6505 MaxIter(CI) ... 64
6506 Energy Tolerance CI ... 1.00e-08
6507 Residual Tolerance CI ... 1.00e-08
6508 Shift(CI) ... 1.00e-04
6509
6510INTEGRAL-TRANSFORMATION-STEP:
6511 Algorithm ... EXACT
6512
6513ORBITAL-IMPROVEMENT-STEP:
6514 Algorithm ... SuperCI(PT)
6515 Default Parametrization ... CAYLEY
6516 Act-Act rotations ... depends on algorithm used
6517
6518 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
6519 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
6520
6521 MaxRot ... 2.00e-01
6522 Max. no of vectors (DIIS) ... 15
6523 DThresh (cut-off) metric ... 1.00e-06
6524 Switch step at gradient ... 3.00e-02
6525 Switch step at iteration ... 50
6526 Switch step to ... SuperCI(PT)
6527
6528SCF-SETTINGS:
6529 Incremental ... on
6530 RIJCOSX approximation ... off
6531 RI-JK approximation ... off
6532 AO integral handling ... DIRECT
6533 Integral Neglect Thresh ... 1.00e-13
6534 Primitive cutoff TCut ... 1.00e-14
6535 Energy convergence tolerance ... 1.00e-07
6536 Orbital gradient convergence ... 1.00e-05
6537 Max. number of iterations ... 75
6538
6539
6540FINAL ORBITALS:
6541 Active Orbitals ... natural
6542 Internal Orbitals ... canonical
6543 External Orbitals ... canonical
6544
6545------------------
6546CAS-SCF ITERATIONS
6547------------------
6548
6549
6550MACRO-ITERATION 1:
6551 --- Inactive Energy E0 = -516.90647340 Eh
6552CI-ITERATION 0:
6553 -529.220217392 0.026897275943 ( 0.00)
6554CI-ITERATION 1:
6555 -529.225916522 0.000186421301 ( 0.00)
6556CI-ITERATION 2:
6557 -529.225957351 0.000003045673 ( 0.00)
6558CI-ITERATION 3:
6559 -529.225957996 0.000000033581 ( 0.00)
6560CI-ITERATION 4:
6561 -529.225958003 0.000000000218 ( 0.00)
6562 CI-PROBLEM SOLVED
6563 DENSITIES MADE
6564
6565 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
6566
6567BLOCK 1 MULT= 2 NROOTS= 1
6568ROOT 0: E= -529.2259580033 Eh
6569 0.97333 [ 0]: 22210000
6570 0.00897 [ 24]: 22012000
6571 0.00804 [ 70]: 21111100
6572 0.00438 [ 634]: 02210020
6573 0.00336 [ 148]: 20210200
6574
6575 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
6576
6577 E(CAS)= -529.225958003 Eh DE= 0.000000e+00
6578 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
6579 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
6580 ||g|| = 4.733728e-03 Max(G)= 3.346326e-03 Rot=24,14
6581 --- Orbital Update [SuperCI(PT)]
6582 --- Canonicalize Internal Space
6583 --- Canonicalize External Space
6584 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000952666 Max(X)(26,23) = 0.000388610
6585 --- SFit(Active Orbitals)
6586
6587MACRO-ITERATION 2:
6588 --- Inactive Energy E0 = -516.90646386 Eh
6589CI-ITERATION 0:
6590 -529.220217892 0.026898054161 ( 0.00)
6591CI-ITERATION 1:
6592 -529.225917171 0.000186423986 ( 0.00)
6593CI-ITERATION 2:
6594 -529.225958001 0.000003045725 ( 0.00)
6595CI-ITERATION 3:
6596 -529.225958646 0.000000033582 ( 0.00)
6597CI-ITERATION 4:
6598 -529.225958653 0.000000000218 ( 0.00)
6599 CI-PROBLEM SOLVED
6600 DENSITIES MADE
6601 E(CAS)= -529.225958653 Eh DE= -6.496479e-07
6602 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
6603 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
6604 ||g|| = 2.432033e-03 Max(G)= -1.102023e-03 Rot=149,14
6605 --- Orbital Update [SuperCI(PT)]
6606 --- Canonicalize Internal Space
6607 --- Canonicalize External Space
6608 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000845170 Max(X)(26,23) = 0.000445528
6609 --- SFit(Active Orbitals)
6610
6611MACRO-ITERATION 3:
6612 --- Inactive Energy E0 = -516.90646758 Eh
6613CI-ITERATION 0:
6614 -529.220218063 0.026898093507 ( 0.00)
6615CI-ITERATION 1:
6616 -529.225917344 0.000186424580 ( 0.00)
6617CI-ITERATION 2:
6618 -529.225958173 0.000003045756 ( 0.00)
6619CI-ITERATION 3:
6620 -529.225958818 0.000000033582 ( 0.00)
6621CI-ITERATION 4:
6622 -529.225958825 0.000000000218 ( 0.00)
6623 CI-PROBLEM SOLVED
6624 DENSITIES MADE
6625 E(CAS)= -529.225958825 Eh DE= -1.724948e-07
6626 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
6627 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
6628 ||g|| = 5.771873e-04 Max(G)= 3.229178e-04 Rot=24,14
6629 --- Orbital Update [SuperCI(PT)]
6630 --- Canonicalize Internal Space
6631 --- Canonicalize External Space
6632 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000896574 Max(X)(26,23) = 0.000498197
6633 --- SFit(Active Orbitals)
6634
6635MACRO-ITERATION 4:
6636 --- Inactive Energy E0 = -516.90645394 Eh
6637CI-ITERATION 0:
6638 -529.220217922 0.026897952874 ( 0.00)
6639CI-ITERATION 1:
6640 -529.225917179 0.000186423715 ( 0.00)
6641CI-ITERATION 2:
6642 -529.225958008 0.000003045707 ( 0.00)
6643CI-ITERATION 3:
6644 -529.225958653 0.000000033581 ( 0.00)
6645CI-ITERATION 4:
6646 -529.225958660 0.000000000218 ( 0.00)
6647 CI-PROBLEM SOLVED
6648 DENSITIES MADE
6649 E(CAS)= -529.225958660 Eh DE= 1.650126e-07
6650 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
6651 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
6652 ||g|| = 1.219143e-03 Max(G)= 1.054262e-03 Rot=24,14
6653 --- Orbital Update [SuperCI(PT)]
6654 --- Canonicalize Internal Space
6655 --- Canonicalize External Space
6656 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000657579 Max(X)(26,23) = -0.000355728
6657 --- SFit(Active Orbitals)
6658
6659MACRO-ITERATION 5:
6660 --- Inactive Energy E0 = -516.90644509 Eh
6661CI-ITERATION 0:
6662 -529.220217817 0.026897938056 ( 0.00)
6663CI-ITERATION 1:
6664 -529.225917069 0.000186423165 ( 0.00)
6665CI-ITERATION 2:
6666 -529.225957898 0.000003045648 ( 0.00)
6667CI-ITERATION 3:
6668 -529.225958543 0.000000033580 ( 0.00)
6669CI-ITERATION 4:
6670 -529.225958550 0.000000000218 ( 0.00)
6671 CI-PROBLEM SOLVED
6672 DENSITIES MADE
6673 E(CAS)= -529.225958550 Eh DE= 1.102317e-07
6674 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
6675 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
6676 ||g|| = 1.228744e-03 Max(G)= 7.832828e-04 Rot=24,14
6677 --- Orbital Update [SuperCI(PT)]
6678 --- Canonicalize Internal Space
6679 --- Canonicalize External Space
6680 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000175182 Max(X)(24,14) = -0.000083095
6681 --- SFit(Active Orbitals)
6682
6683MACRO-ITERATION 6:
6684 --- Inactive Energy E0 = -516.90644850 Eh
6685CI-ITERATION 0:
6686 -529.220217903 0.026898055647 ( 0.00)
6687CI-ITERATION 1:
6688 -529.225917182 0.000186423938 ( 0.00)
6689CI-ITERATION 2:
6690 -529.225958012 0.000003045682 ( 0.00)
6691CI-ITERATION 3:
6692 -529.225958656 0.000000033581 ( 0.00)
6693CI-ITERATION 4:
6694 -529.225958664 0.000000000218 ( 0.00)
6695 CI-PROBLEM SOLVED
6696 DENSITIES MADE
6697 E(CAS)= -529.225958664 Eh DE= -1.133766e-07
6698 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
6699 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
6700 ||g|| = 7.588767e-04 Max(G)= 4.266402e-04 Rot=24,14
6701 --- Orbital Update [SuperCI(PT)]
6702 --- Canonicalize Internal Space
6703 --- Canonicalize External Space
6704 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000137854 Max(X)(24,14) = 0.000045701
6705 --- SFit(Active Orbitals)
6706
6707MACRO-ITERATION 7:
6708 --- Inactive Energy E0 = -516.90645345 Eh
6709CI-ITERATION 0:
6710 -529.220217955 0.026898143203 ( 0.00)
6711CI-ITERATION 1:
6712 -529.225917245 0.000186423341 ( 0.00)
6713CI-ITERATION 2:
6714 -529.225958074 0.000003045689 ( 0.00)
6715CI-ITERATION 3:
6716 -529.225958719 0.000000033581 ( 0.00)
6717CI-ITERATION 4:
6718 -529.225958726 0.000000000218 ( 0.00)
6719 CI-PROBLEM SOLVED
6720 DENSITIES MADE
6721 E(CAS)= -529.225958726 Eh DE= -6.265236e-08
6722 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
6723 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
6724 ||g|| = 2.861412e-04 Max(G)= 1.878532e-04 Rot=24,14
6725 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
6726 --- FINALIZING ORBITALS ---
6727 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
6728 --- Forming Natural Orbitals
6729 --- Canonicalize Internal Space
6730 --- Canonicalize External Space
6731
6732MACRO-ITERATION 8:
6733 --- Inactive Energy E0 = -516.90645345 Eh
6734 --- All densities will be recomputed
6735CI-ITERATION 0:
6736 -529.220217955 0.026898140880 ( 0.00)
6737CI-ITERATION 1:
6738 -529.225917245 0.000186423165 ( 0.00)
6739CI-ITERATION 2:
6740 -529.225958074 0.000003045678 ( 0.00)
6741CI-ITERATION 3:
6742 -529.225958719 0.000000033581 ( 0.00)
6743CI-ITERATION 4:
6744 -529.225958726 0.000000000218 ( 0.00)
6745 CI-PROBLEM SOLVED
6746 DENSITIES MADE
6747 E(CAS)= -529.225958726 Eh DE= -2.273737e-13
6748 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
6749 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
6750 ||g|| = 2.861416e-04 Max(G)= -1.878674e-04 Rot=24,14
6751 --- Number of divergent steps = 2
6752--------------
6753CASSCF RESULTS
6754--------------
6755
6756Final CASSCF energy : -529.225958726 Eh -14400.9705 eV
6757
6758
6759---------------------------------------------
6760CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
6761---------------------------------------------
6762
6763ROOT 0: E= -529.2259587262 Eh
6764 0.97333 [ 0]: 22210000
6765 0.00897 [ 24]: 22012000
6766 0.00804 [ 70]: 21111100
6767 0.00438 [ 634]: 02210020
6768 0.00336 [ 148]: 20210200
6769
6770
6771--------------
6772DENSITY MATRIX
6773--------------
6774
6775 0 1 2 3 4 5
6776 0 1.990732 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
6777 1 -0.000000 1.982844 -0.000000 -0.000000 -0.000000 -0.000000
6778 2 -0.000000 -0.000000 1.972853 -0.000000 0.000000 -0.000000
6779 3 -0.000000 -0.000000 -0.000000 1.000000 0.000000 0.000000
6780 4 0.000000 -0.000000 0.000000 0.000000 0.026728 0.000000
6781 5 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.015525
6782 6 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
6783 7 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
6784 6 7
6785 0 -0.000000 -0.000000
6786 1 0.000000 -0.000000
6787 2 -0.000000 -0.000000
6788 3 -0.000000 -0.000000
6789 4 -0.000000 0.000000
6790 5 -0.000000 0.000000
6791 6 0.009268 0.000000
6792 7 0.000000 0.002049
6793Trace of the electron density: 7.000000
6794Extracting Spin-Density from 2-RDM (MULT=2) ... done
6795
6796-------------------
6797SPIN-DENSITY MATRIX
6798-------------------
6799
6800 0 1 2 3 4 5
6801 0 0.000193 0.000004 -0.000000 0.000006 0.000001 0.000238
6802 1 0.000004 -0.000003 0.000000 0.000002 0.000000 0.000044
6803 2 -0.000000 0.000000 -0.000001 -0.000000 -0.000041 0.000000
6804 3 0.000006 0.000002 -0.000000 0.999613 -0.000000 0.000003
6805 4 0.000001 0.000000 -0.000041 -0.000000 0.000001 -0.000000
6806 5 0.000238 0.000044 0.000000 0.000003 -0.000000 0.000003
6807 6 0.014805 0.000342 -0.000001 -0.000003 0.000000 0.000001
6808 7 0.000010 -0.000252 0.000000 0.000000 -0.000000 0.000000
6809 6 7
6810 0 0.014805 0.000010
6811 1 0.000342 -0.000252
6812 2 -0.000001 0.000000
6813 3 -0.000003 0.000000
6814 4 0.000000 -0.000000
6815 5 0.000001 0.000000
6816 6 0.000194 -0.000001
6817 7 -0.000001 0.000000
6818Trace of the spin density: 1.000000
6819
6820-----------------
6821ENERGY COMPONENTS
6822-----------------
6823
6824One electron energy : -1017.024152972 Eh -27674.6342 eV
6825Two electron energy : 341.597922333 Eh 9295.3520 eV
6826Nuclear repulsion energy : 146.200271912 Eh 3978.3117 eV
6827 ----------------
6828 -529.225958726
6829
6830Kinetic energy : 529.180085629 Eh 14399.7222 eV
6831Potential energy : -1058.406044355 Eh -28800.6927 eV
6832Virial ratio : -2.000086687
6833 ----------------
6834 -529.225958726
6835
6836Core energy : -516.906453453 Eh -14065.7397 eV
6837
6838
6839----------------------------
6840LOEWDIN REDUCED ACTIVE MOs
6841----------------------------
6842
6843 12 13 14 15 16 17
6844 -0.67133 -0.66488 -0.51660 -0.46545 -0.33585 -0.73848
6845 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
6846 -------- -------- -------- -------- -------- --------
6847 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
6848 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
6849 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
6850 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
6851 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
6852 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
6853 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
6854 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
6855 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
6856 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
6857 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
6858 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
6859 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
6860 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
6861 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
6862
6863 18 19 20 21 22 23
6864 -1.04736 -0.61309 -0.18104 0.52658 1.06258 0.80332
6865 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
6866 -------- -------- -------- -------- -------- --------
6867 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
6868 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
6869 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
6870 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
6871 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
6872 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
6873 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
6874 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
6875 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
6876 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
6877 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
6878 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
6879 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
6880 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
6881 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
6882 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
6883 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
6884
6885 24 25 26 27 28 29
6886 1.87557 0.05995 0.15984 0.22547 0.27501 0.29592
6887 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
6888 -------- -------- -------- -------- -------- --------
6889 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
6890 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
6891 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
6892 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
6893 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
6894 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
6895 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
6896 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
6897 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
6898 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
6899 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
6900 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
6901 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
6902 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
6903 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
6904 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
6905 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
6906 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
6907 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
6908 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
6909 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
6910 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
6911 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
6912 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
6913 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
6914 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
6915
6916
6917-------------------------------------------------------------
6918 Forming the transition density ... done in 0.000391 sec
6919-------------------------------------------------------------
6920
6921
6922
6923==========================================
6924CASSCF UV, CD spectra and dipole moments
6925==========================================
6926-------------------
6927ABSORPTION SPECTRUM
6928-------------------
6929
6930Center of mass = ( -0.0000, 0.0000, -0.0000)
6931Nuclear contribution to the dipole moment = -1.798469, -1.049276, 0.000003 au
6932
6933Calculating the Dipole integrals ... done
6934Transforming integrals ... done
6935Calculating the Linear Momentum integrals ... done
6936Transforming integrals ... done
6937Calculating the Angular Momentum integrals ... done
6938Transforming integrals ... done
6939
6940------------------------------------------------------------------------------
6941 DIPOLE MOMENTS
6942------------------------------------------------------------------------------
6943 Root Block TX TY TZ |T|
6944 (Debye) (Debye) (Debye) (Debye)
6945------------------------------------------------------------------------------
6946 0 0 -0.10015 -0.05691 -0.00004 0.11519
6947
6948--------------
6949CASSCF TIMINGS
6950--------------
6951
6952Total time ... 33.1 sec
6953Sum of individual times ... 32.9 sec ( 99.5%)
6954
6955Calculation of AO operators
6956 F(Core) operator ... 6.3 sec ( 19.0%)
6957 G(Act) operator ... 6.2 sec ( 18.7%)
6958 J(AO) operators ... 0.0 sec ( 0.0%)
6959Calculation of MO transformed quantities
6960 J(MO) operators ... 19.7 sec ( 59.4%)
6961 (pq|rs) integrals ... 0.0 sec ( 0.0%)
6962 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
6963Configuration interaction steps
6964 CI-setup phase ... 0.0 sec ( 0.0%)
6965 CI-solution phase ... 0.7 sec ( 2.1%)
6966 Generation of densities ... 0.0 sec ( 0.1%)
6967Orbital improvement steps
6968 Orbital gradient ... 0.0 sec ( 0.0%)
6969 O(1) converger ... 0.0 sec ( 0.1%)
6970Properties ... 0.0 sec ( 0.0%)
6971 SOC integral calculation ... 0.0 sec ( 0.0%)
6972 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
6973 SOC RMEs ... 0.0 sec ( 0.0%)
6974
6975Maximum memory used throughout the entire CASSCF-calculation: 113.5 MB
6976
6977------------------------- --------------------
6978FINAL SINGLE POINT ENERGY -529.225958726233
6979------------------------- --------------------
6980
6981
6982
6983 ************************************************************
6984 * Program running with 4 parallel MPI-processes *
6985 * working on a common directory *
6986 ************************************************************
6987------------------------------------------------------------------------------
6988 ORCA SCF GRADIENT CALCULATION
6989------------------------------------------------------------------------------
6990
6991Gradient of the Hartree-Fock SCF energy:
6992Hartree-Fock type ... CASSCF
6993Number of electrons in CAS ... 7
6994Number of orbitals in CAS ... 8
6995File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
6996Number of operators ... 1
6997Number of atoms ... 6
6998Basis set dimensions ... 159
6999Integral neglect threshold ... 1.0e-13
7000Integral primitive cutoff ... 1.0e-14
7001SHARK Integral package ... ON
7002
7003Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
7004HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
7005Two-Electron gradient (SHARK) ... done ( 6.4 sec)
7006
7007------------------
7008CARTESIAN GRADIENT
7009------------------
7010
7011 1 C : 0.000048920 -0.000115805 -0.000006281
7012 2 C : 0.000028806 -0.000028961 -0.000008016
7013 3 C : -0.000043563 0.000101963 0.000017298
7014 4 P : -0.000001831 0.000012595 -0.000002967
7015 5 O : -0.000032332 0.000030208 -0.000000034
7016 6 - : 0.000000000 0.000000000 0.000000000
7017
7018Difference to translation invariance:
7019 : -0.0000000000 -0.0000000000 0.0000000000
7020
7021Difference to rotation invariance:
7022 : 0.0000203479 -0.0000348904 0.0004341188
7023
7024Norm of the cartesian gradient ... 0.0001797173
7025RMS gradient ... 0.0000423598
7026MAX gradient ... 0.0001158052
7027
7028-------
7029TIMINGS
7030-------
7031
7032Total SCF gradient time ... 6.528 sec
7033
7034One electron gradient .... 0.020 sec ( 0.3%)
7035Two electron gradient .... 6.419 sec ( 98.3%)
7036
7037Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
7038------------------------------------------------------------------------------
7039 ORCA GEOMETRY RELAXATION STEP
7040------------------------------------------------------------------------------
7041
7042Reading the OPT-File ....done
7043Number of atoms .... 6
7044Number of degrees of freedom .... 18
7045Current Energy .... -529.225958726 Eh
7046Current gradient norm .... 0.000179717 Eh/bohr
7047# of structures/gradients available .... 5
7048# of structures/gradients to be used .... 5
7049First structure used .... 0
7050Maximum allowed component of the step .... 0.300
7051Transforming the gradients ....done
7052Building the approximate hessian ....(BFGS)done
7053Eigenvalues of the approximate hessian:
7054 0.318155 0.695535 1.402151 3.674925 4.523352 7.202436
7055 8.027071 9.571429 13.068220 14.334912 28.871351 41.887473
7056 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
7057
7058computing the step ....done
7059
7060The length of the step is .... 0.000346
7061Storing new coordinates ....done
7062The predicted energy change is .... -0.000000021
7063Previously predicted energy change .... -0.000000005
7064Actually observed energy change .... 0.000000093
7065Ratio of predicted to observed change .... -18.698066860
7066
7067 .--------------------.
7068 ----------------------|Geometry convergence|-------------------------
7069 Item value Tolerance Converged
7070 ---------------------------------------------------------------------
7071 Energy change 0.0000000927 0.0000000100 NO
7072 RMS gradient 0.0000423598 0.0000080000 NO
7073 MAX gradient 0.0001158052 0.0000300000 NO
7074 RMS step 0.0000815636 0.0001000000 YES
7075 MAX step 0.0002031922 0.0002000000 NO
7076 -------------------------------------------------------------------------
7077
7078The optimization has not yet converged - more geometry cycles are needed
7079
7080
7081 *************************************************************
7082 * GEOMETRY OPTIMIZATION CYCLE 6 *
7083 *************************************************************
7084---------------------------------
7085CARTESIAN COORDINATES (ANGSTROEM)
7086---------------------------------
7087 C -1.630391 -0.950913 0.000000
7088 C -0.524162 -0.307519 -0.000002
7089 C 0.565088 0.328741 0.000003
7090 P 1.969487 1.149060 -0.000001
7091 O -2.619653 -1.526615 -0.000000
7092 - 0.001537 -0.037490 -0.006587
7093
7094----------------------------
7095CARTESIAN COORDINATES (A.U.)
7096----------------------------
7097 NO LB ZA FRAG MASS X Y Z
7098 0 C 6.0000 0 12.011 -3.080992 -1.796965 0.000001
7099 1 C 6.0000 0 12.011 -0.990522 -0.581128 -0.000004
7100 2 C 6.0000 0 12.011 1.067861 0.621230 0.000007
7101 3 P 15.0000 0 30.974 3.721791 2.171410 -0.000002
7102 4 O 8.0000 0 15.999 -4.950426 -2.884885 -0.000000
7103 5 - 0.0000 0 0.000 0.002904 -0.070846 -0.012448
7104
7105--------------------------------
7106INTERNAL COORDINATES (ANGSTROEM)
7107--------------------------------
7108 C 0 0 0 0.000000000000 0.00000000 0.00000000
7109 C 1 0 0 1.279725908181 0.00000000 0.00000000
7110 C 2 1 0 1.261463841689 179.89232410 0.00000000
7111 P 3 2 1 1.626426148734 179.99904572 205.12148857
7112 O 1 2 3 1.144583870716 179.98538103 179.66244556
7113 - 2 1 5 0.591031158417 176.93781596 11.50454341
7114
7115---------------------------
7116INTERNAL COORDINATES (A.U.)
7117---------------------------
7118 C 0 0 0 0.000000000000 0.00000000 0.00000000
7119 C 1 0 0 2.418331492946 0.00000000 0.00000000
7120 C 2 1 0 2.383821188636 179.89232410 0.00000000
7121 P 3 2 1 3.073499998155 179.99904572 205.12148857
7122 O 1 2 3 2.162950052956 179.98538103 179.66244556
7123 - 2 1 5 1.116887026023 176.93781596 11.50454341
7124
7125
7126
7127 ************************************************************
7128 * Program running with 4 parallel MPI-processes *
7129 * working on a common directory *
7130 ************************************************************
7131------------------------------------------------------------------------------
7132 ___
7133 / \ - P O W E R E D B Y -
7134 / \
7135 | | | _ _ __ _____ __ __
7136 | | | | | | | / \ | _ \ | | / |
7137 \ \/ | | | | / \ | | | | | | / /
7138 / \ \ | |__| | / /\ \ | |_| | | |/ /
7139 | | | | __ | / /__\ \ | / | \
7140 | | | | | | | | __ | | \ | |\ \
7141 \ / | | | | | | | | | |\ \ | | \ \
7142 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
7143
7144 - O R C A' S B I G F R I E N D -
7145 &
7146 - I N T E G R A L F E E D E R -
7147
7148 v1 FN, 2020, v2 2021
7149------------------------------------------------------------------------------
7150
7151
7152Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
7153----------------------
7154SHARK INTEGRAL PACKAGE
7155----------------------
7156
7157Number of atoms ... 6
7158Number of basis functions ... 208
7159Number of shells ... 92
7160Maximum angular momentum ... 3
7161Integral batch strategy ... SHARK/LIBINT Hybrid
7162RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
7163Printlevel ... 1
7164Contraction scheme used ... PARTIAL GENERAL contraction
7165Coulomb Range Separation ... NOT USED
7166Exchange Range Separation ... NOT USED
7167Finite Nucleus Model ... NOT USED
7168Auxiliary Coulomb fitting basis ... NOT available
7169Auxiliary J/K fitting basis ... NOT available
7170Auxiliary Correlation fitting basis ... NOT available
7171Auxiliary 'external' fitting basis ... NOT available
7172Integral threshold ... 1.000000e-13
7173Primitive cut-off ... 1.000000e-14
7174Primitive pair pre-selection threshold ... 1.000000e-14
7175
7176Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
7177Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
7178Organizing shell pair data ... done ( 0.0 sec)
7179Shell pair information
7180Total number of shell pairs ... 4278
7181Shell pairs after pre-screening ... 3158
7182Total number of primitive shell pairs ... 5062
7183Primitive shell pairs kept ... 3651
7184 la=0 lb=0: 888 shell pairs
7185 la=1 lb=0: 893 shell pairs
7186 la=1 lb=1: 207 shell pairs
7187 la=2 lb=0: 507 shell pairs
7188 la=2 lb=1: 207 shell pairs
7189 la=2 lb=2: 62 shell pairs
7190 la=3 lb=0: 233 shell pairs
7191 la=3 lb=1: 93 shell pairs
7192 la=3 lb=2: 53 shell pairs
7193 la=3 lb=3: 15 shell pairs
7194
7195Calculating one electron integrals ... done ( 0.0 sec)
7196Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201246951575 Eh
7197
7198SHARK setup successfully completed in 0.2 seconds
7199
7200Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
7201
7202
7203 ************************************************************
7204 * Program running with 4 parallel MPI-processes *
7205 * working on a common directory *
7206 ************************************************************
7207
7208Diagonalization of the overlap matrix:
7209Smallest eigenvalue ... 1.783e-05
7210Time for diagonalization ... 0.004 sec
7211Threshold for overlap eigenvalues ... 1.000e-08
7212Number of eigenvalues below threshold ... 0
7213Time for construction of square roots ... 0.002 sec
7214Total time needed ... 0.007 sec
7215
7216
7217
7218 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
7219
7220
7221
7222 ************************************************************
7223 * Program running with 4 parallel MPI-processes *
7224 * working on a common directory *
7225 ************************************************************
7226-------------------------------------------------------------------------------
7227 ORCA-CASSCF
7228-------------------------------------------------------------------------------
7229
7230Setting up the integral package ... done
7231Building the CAS space ... done (1016 configurations for Mult=2)
7232----------------
7233GENERAL CI SETUP
7234----------------
7235
7236Checking configurations ... done
7237Determining NSOMO,NDOMO and NVMO ... done
7238Building up the tree ... done
7239Building N-1 electron tree ... done
7240Building RI configuration space ... done
7241Analyzing the RI configuration space ... done
7242Determining NDOMO,NSOMO,NVMO for RI space ... done
7243Determination of address arrays ... done
7244Looking for max. no of open shells ... done
7245Setting up coupling coefficient container ... Memory for address arrays ... done
7246Make address arrays ... done
7247Memory for buffers ... done
7248Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
7249Trivial cases - DOMO's ... done ( 0.0 MB)
7250Number of open shells ... 1
7251domo->virtual excitations ... done ( 0.0 MB)
7252domo->somo excitations ... done ( 0.0 MB)
7253somo->virtual excitations ... done ( 0.0 MB)
7254somo->somo excitations ... done ( 0.0 MB)
7255Number of open shells ... 3
7256domo->virtual excitations ... done ( 0.0 MB)
7257domo->somo excitations ... done ( 0.0 MB)
7258somo->virtual excitations ... done ( 0.0 MB)
7259somo->somo excitations ... done ( 0.0 MB)
7260Number of open shells ... 5
7261domo->virtual excitations ... done ( 0.0 MB)
7262domo->somo excitations ... done ( 0.0 MB)
7263somo->virtual excitations ... done ( 0.0 MB)
7264somo->somo excitations ... done ( 0.0 MB)
7265Number of open shells ... 7
7266domo->virtual excitations ... done ( 0.1 MB)
7267domo->somo excitations ... done ( 0.1 MB)
7268somo->virtual excitations ... done ( 0.1 MB)
7269somo->somo excitations ... done ( 0.1 MB)
7270Coupling container construction done
7271done
7272Now recording sub-block dimensions ... done
7273Memory used for TGeneralCI arrays = 0.7 MB
7274 Original space = 0.0
7275 RI space = 0.0
7276 Address arrays = 0.1
7277 Coupling coeffs = 0.5
7278Multiplicity ... 2
7279# of electrons ... 7
7280# of orbitals ... 8
7281# of roots requested ... 1
7282Configuration space:
7283# of configurations ... 1016
7284# of CSF's ... 2352
7285# of rejected configurations ... 0
7286Min. # of SOMOs ... 1
7287Max. # of SOMOs ... 7
7288Max. # of DOMOs ... 3
7289Max. # of VMOs ... 4
7290RI Configuration space:
7291# of configurations ... 1016
7292# of CSF's ... 2352
7293# of rejected configurations ... 0
7294Min. # of SOMOs ... 0
7295Max. # of SOMOs ... 7
7296Max. # of DOMOs ... 3
7297Max. # of VMOs ... 4
7298(N-1) Electron Configuration space:
7299# of configurations ... 784
7300CSF dimensions:
7301 1 SOMOs give 1 CSFs
7302 3 SOMOs give 2 CSFs
7303 5 SOMOs give 5 CSFs
7304 7 SOMOs give 14 CSFs
7305
7306
7307SYSTEM-SPECIFIC SETTINGS:
7308Number of active electrons ... 7
7309Number of active orbitals ... 8
7310Total number of electrons ... 41
7311Total number of orbitals ... 159
7312
7313Determined orbital ranges:
7314 Internal 0 - 16 ( 17 orbitals)
7315 Active 17 - 24 ( 8 orbitals)
7316 External 25 - 158 ( 134 orbitals)
7317Number of rotation parameters ... 3486
7318
7319CI-STEP:
7320CI strategy ... General CI
7321Number of multiplicity blocks ... 1
7322BLOCK 1 WEIGHT= 1.0000
7323 Multiplicity ... 2
7324 #(Configurations) ... 1016
7325 #(CSFs) ... 2352
7326 #(Roots) ... 1
7327 ROOT=0 WEIGHT= 1.000000
7328
7329 PrintLevel ... 1
7330 N(GuessMat) ... 512
7331 MaxDim(CI) ... 10
7332 MaxIter(CI) ... 64
7333 Energy Tolerance CI ... 1.00e-08
7334 Residual Tolerance CI ... 1.00e-08
7335 Shift(CI) ... 1.00e-04
7336
7337INTEGRAL-TRANSFORMATION-STEP:
7338 Algorithm ... EXACT
7339
7340ORBITAL-IMPROVEMENT-STEP:
7341 Algorithm ... SuperCI(PT)
7342 Default Parametrization ... CAYLEY
7343 Act-Act rotations ... depends on algorithm used
7344
7345 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
7346 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
7347
7348 MaxRot ... 2.00e-01
7349 Max. no of vectors (DIIS) ... 15
7350 DThresh (cut-off) metric ... 1.00e-06
7351 Switch step at gradient ... 3.00e-02
7352 Switch step at iteration ... 50
7353 Switch step to ... SuperCI(PT)
7354
7355SCF-SETTINGS:
7356 Incremental ... on
7357 RIJCOSX approximation ... off
7358 RI-JK approximation ... off
7359 AO integral handling ... DIRECT
7360 Integral Neglect Thresh ... 1.00e-13
7361 Primitive cutoff TCut ... 1.00e-14
7362 Energy convergence tolerance ... 1.00e-07
7363 Orbital gradient convergence ... 1.00e-05
7364 Max. number of iterations ... 75
7365
7366
7367FINAL ORBITALS:
7368 Active Orbitals ... natural
7369 Internal Orbitals ... canonical
7370 External Orbitals ... canonical
7371
7372------------------
7373CAS-SCF ITERATIONS
7374------------------
7375
7376
7377MACRO-ITERATION 1:
7378 --- Inactive Energy E0 = -516.90641902 Eh
7379CI-ITERATION 0:
7380 -529.220217340 0.026898920918 ( 0.00)
7381CI-ITERATION 1:
7382 -529.225916742 0.000186422357 ( 0.00)
7383CI-ITERATION 2:
7384 -529.225957571 0.000003045613 ( 0.00)
7385CI-ITERATION 3:
7386 -529.225958215 0.000000033580 ( 0.00)
7387CI-ITERATION 4:
7388 -529.225958223 0.000000000218 ( 0.00)
7389 CI-PROBLEM SOLVED
7390 DENSITIES MADE
7391
7392 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
7393
7394BLOCK 1 MULT= 2 NROOTS= 1
7395ROOT 0: E= -529.2259582226 Eh
7396 0.97333 [ 0]: 22210000
7397 0.00897 [ 24]: 22012000
7398 0.00804 [ 70]: 21111100
7399 0.00438 [ 634]: 02210020
7400 0.00336 [ 148]: 20210200
7401
7402 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
7403
7404 E(CAS)= -529.225958223 Eh DE= 0.000000e+00
7405 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
7406 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
7407 ||g|| = 4.009865e-03 Max(G)= 2.637852e-03 Rot=24,14
7408 --- Orbital Update [SuperCI(PT)]
7409 --- Canonicalize Internal Space
7410 --- Canonicalize External Space
7411 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000521853 Max(X)(24,14) = -0.000278661
7412 --- SFit(Active Orbitals)
7413
7414MACRO-ITERATION 2:
7415 --- Inactive Energy E0 = -516.90643330 Eh
7416CI-ITERATION 0:
7417 -529.220217854 0.026898421523 ( 0.00)
7418CI-ITERATION 1:
7419 -529.225917154 0.000186420817 ( 0.00)
7420CI-ITERATION 2:
7421 -529.225957982 0.000003045596 ( 0.00)
7422CI-ITERATION 3:
7423 -529.225958627 0.000000033580 ( 0.00)
7424CI-ITERATION 4:
7425 -529.225958634 0.000000000218 ( 0.00)
7426 CI-PROBLEM SOLVED
7427 DENSITIES MADE
7428 E(CAS)= -529.225958634 Eh DE= -4.115323e-07
7429 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
7430 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
7431 ||g|| = 1.960810e-03 Max(G)= 8.569751e-04 Rot=149,14
7432 --- Orbital Update [SuperCI(PT)]
7433 --- Canonicalize Internal Space
7434 --- Canonicalize External Space
7435 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000215476 Max(X)(24,14) = 0.000081033
7436 --- SFit(Active Orbitals)
7437
7438MACRO-ITERATION 3:
7439 --- Inactive Energy E0 = -516.90643105 Eh
7440CI-ITERATION 0:
7441 -529.220217950 0.026898425215 ( 0.00)
7442CI-ITERATION 1:
7443 -529.225917251 0.000186420401 ( 0.00)
7444CI-ITERATION 2:
7445 -529.225958079 0.000003045582 ( 0.00)
7446CI-ITERATION 3:
7447 -529.225958724 0.000000033580 ( 0.00)
7448CI-ITERATION 4:
7449 -529.225958731 0.000000000218 ( 0.00)
7450 CI-PROBLEM SOLVED
7451 DENSITIES MADE
7452 E(CAS)= -529.225958731 Eh DE= -9.691132e-08
7453 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
7454 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
7455 ||g|| = 3.749333e-04 Max(G)= 3.304179e-04 Rot=24,14
7456 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
7457 --- FINALIZING ORBITALS ---
7458 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
7459 --- Forming Natural Orbitals
7460 --- Canonicalize Internal Space
7461 --- Canonicalize External Space
7462
7463MACRO-ITERATION 4:
7464 --- Inactive Energy E0 = -516.90643105 Eh
7465 --- All densities will be recomputed
7466CI-ITERATION 0:
7467 -529.220217949 0.026898428012 ( 0.00)
7468CI-ITERATION 1:
7469 -529.225917251 0.000186420758 ( 0.00)
7470CI-ITERATION 2:
7471 -529.225958079 0.000003045597 ( 0.00)
7472CI-ITERATION 3:
7473 -529.225958724 0.000000033580 ( 0.00)
7474CI-ITERATION 4:
7475 -529.225958731 0.000000000218 ( 0.00)
7476 CI-PROBLEM SOLVED
7477 DENSITIES MADE
7478 E(CAS)= -529.225958731 Eh DE= -9.094947e-13
7479 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
7480 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
7481 ||g|| = 3.749332e-04 Max(G)= 3.304166e-04 Rot=24,14
7482--------------
7483CASSCF RESULTS
7484--------------
7485
7486Final CASSCF energy : -529.225958731 Eh -14400.9705 eV
7487
7488
7489---------------------------------------------
7490CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
7491---------------------------------------------
7492
7493ROOT 0: E= -529.2259587311 Eh
7494 0.97333 [ 0]: 22210000
7495 0.00897 [ 24]: 22012000
7496 0.00804 [ 70]: 21111100
7497 0.00438 [ 634]: 02210020
7498 0.00336 [ 148]: 20210200
7499
7500
7501--------------
7502DENSITY MATRIX
7503--------------
7504
7505 0 1 2 3 4 5
7506 0 1.990732 0.000000 -0.000000 -0.000000 0.000000 -0.000000
7507 1 0.000000 1.982844 0.000000 -0.000000 -0.000000 -0.000000
7508 2 -0.000000 0.000000 1.972854 -0.000000 0.000000 -0.000000
7509 3 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 -0.000000
7510 4 0.000000 -0.000000 0.000000 -0.000000 0.026728 -0.000000
7511 5 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.015525
7512 6 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7513 7 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
7514 6 7
7515 0 -0.000000 0.000000
7516 1 0.000000 0.000000
7517 2 0.000000 0.000000
7518 3 0.000000 -0.000000
7519 4 0.000000 0.000000
7520 5 0.000000 -0.000000
7521 6 0.009268 0.000000
7522 7 0.000000 0.002049
7523Trace of the electron density: 7.000000
7524Extracting Spin-Density from 2-RDM (MULT=2) ... done
7525
7526-------------------
7527SPIN-DENSITY MATRIX
7528-------------------
7529
7530 0 1 2 3 4 5
7531 0 0.000193 0.000004 -0.000000 -0.000007 -0.000001 -0.000238
7532 1 0.000004 -0.000003 -0.000000 -0.000002 -0.000000 -0.000044
7533 2 -0.000000 -0.000000 -0.000001 0.000000 0.000041 -0.000000
7534 3 -0.000007 -0.000002 0.000000 0.999613 -0.000000 0.000003
7535 4 -0.000001 -0.000000 0.000041 -0.000000 0.000001 0.000000
7536 5 -0.000238 -0.000044 -0.000000 0.000003 0.000000 0.000003
7537 6 -0.014805 -0.000342 0.000001 -0.000003 0.000000 0.000001
7538 7 0.000010 -0.000252 0.000000 -0.000000 0.000000 -0.000000
7539 6 7
7540 0 -0.014805 0.000010
7541 1 -0.000342 -0.000252
7542 2 0.000001 0.000000
7543 3 -0.000003 -0.000000
7544 4 0.000000 0.000000
7545 5 0.000001 -0.000000
7546 6 0.000194 0.000001
7547 7 0.000001 0.000000
7548Trace of the spin density: 1.000000
7549
7550-----------------
7551ENERGY COMPONENTS
7552-----------------
7553
7554One electron energy : -1017.026102611 Eh -27674.6872 eV
7555Two electron energy : 341.598896928 Eh 9295.3786 eV
7556Nuclear repulsion energy : 146.201246952 Eh 3978.3382 eV
7557 ----------------
7558 -529.225958731
7559
7560Kinetic energy : 529.180235440 Eh 14399.7263 eV
7561Potential energy : -1058.406194171 Eh -28800.6967 eV
7562Virial ratio : -2.000086404
7563 ----------------
7564 -529.225958731
7565
7566Core energy : -516.906431048 Eh -14065.7391 eV
7567
7568
7569----------------------------
7570LOEWDIN REDUCED ACTIVE MOs
7571----------------------------
7572
7573 12 13 14 15 16 17
7574 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
7575 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
7576 -------- -------- -------- -------- -------- --------
7577 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
7578 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
7579 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
7580 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
7581 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
7582 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
7583 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
7584 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
7585 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
7586 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
7587 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
7588 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
7589 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
7590 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
7591 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
7592
7593 18 19 20 21 22 23
7594 -1.04736 -0.61309 -0.18104 0.52659 1.06260 0.80333
7595 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
7596 -------- -------- -------- -------- -------- --------
7597 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
7598 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
7599 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
7600 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
7601 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
7602 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
7603 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
7604 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
7605 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
7606 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
7607 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
7608 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
7609 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
7610 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
7611 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
7612 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
7613 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
7614
7615 24 25 26 27 28 29
7616 1.87559 0.05995 0.15985 0.22547 0.27501 0.29593
7617 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
7618 -------- -------- -------- -------- -------- --------
7619 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
7620 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
7621 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
7622 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
7623 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
7624 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
7625 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
7626 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
7627 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
7628 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
7629 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
7630 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
7631 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
7632 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
7633 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
7634 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
7635 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
7636 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
7637 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
7638 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
7639 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
7640 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
7641 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
7642 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
7643 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
7644 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
7645
7646
7647-------------------------------------------------------------
7648 Forming the transition density ... done in 0.000391 sec
7649-------------------------------------------------------------
7650
7651
7652
7653==========================================
7654CASSCF UV, CD spectra and dipole moments
7655==========================================
7656-------------------
7657ABSORPTION SPECTRUM
7658-------------------
7659
7660Center of mass = ( 0.0000, 0.0000, -0.0000)
7661Nuclear contribution to the dipole moment = -1.798467, -1.049254, 0.000001 au
7662
7663Calculating the Dipole integrals ... done
7664Transforming integrals ... done
7665Calculating the Linear Momentum integrals ... done
7666Transforming integrals ... done
7667Calculating the Angular Momentum integrals ... done
7668Transforming integrals ... done
7669
7670------------------------------------------------------------------------------
7671 DIPOLE MOMENTS
7672------------------------------------------------------------------------------
7673 Root Block TX TY TZ |T|
7674 (Debye) (Debye) (Debye) (Debye)
7675------------------------------------------------------------------------------
7676 0 0 -0.10020 -0.05676 -0.00005 0.11516
7677
7678--------------
7679CASSCF TIMINGS
7680--------------
7681
7682Total time ... 17.2 sec
7683Sum of individual times ... 17.1 sec ( 99.1%)
7684
7685Calculation of AO operators
7686 F(Core) operator ... 3.4 sec ( 19.8%)
7687 G(Act) operator ... 3.4 sec ( 19.7%)
7688 J(AO) operators ... 0.0 sec ( 0.0%)
7689Calculation of MO transformed quantities
7690 J(MO) operators ... 9.9 sec ( 57.4%)
7691 (pq|rs) integrals ... 0.0 sec ( 0.0%)
7692 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
7693Configuration interaction steps
7694 CI-setup phase ... 0.0 sec ( 0.0%)
7695 CI-solution phase ... 0.3 sec ( 2.0%)
7696 Generation of densities ... 0.0 sec ( 0.1%)
7697Orbital improvement steps
7698 Orbital gradient ... 0.0 sec ( 0.0%)
7699 O(1) converger ... 0.0 sec ( 0.1%)
7700Properties ... 0.0 sec ( 0.0%)
7701 SOC integral calculation ... 0.0 sec ( 0.0%)
7702 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
7703 SOC RMEs ... 0.0 sec ( 0.0%)
7704
7705Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
7706
7707------------------------- --------------------
7708FINAL SINGLE POINT ENERGY -529.225958731086
7709------------------------- --------------------
7710
7711
7712
7713 ************************************************************
7714 * Program running with 4 parallel MPI-processes *
7715 * working on a common directory *
7716 ************************************************************
7717------------------------------------------------------------------------------
7718 ORCA SCF GRADIENT CALCULATION
7719------------------------------------------------------------------------------
7720
7721Gradient of the Hartree-Fock SCF energy:
7722Hartree-Fock type ... CASSCF
7723Number of electrons in CAS ... 7
7724Number of orbitals in CAS ... 8
7725File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
7726Number of operators ... 1
7727Number of atoms ... 6
7728Basis set dimensions ... 159
7729Integral neglect threshold ... 1.0e-13
7730Integral primitive cutoff ... 1.0e-14
7731SHARK Integral package ... ON
7732
7733Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
7734HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
7735Two-Electron gradient (SHARK) ... done ( 6.4 sec)
7736
7737------------------
7738CARTESIAN GRADIENT
7739------------------
7740
7741 1 C : -0.000025571 0.000070385 0.000007518
7742 2 C : -0.000080639 0.000151115 0.000012246
7743 3 C : 0.000091925 -0.000198426 -0.000013233
7744 4 P : 0.000010795 -0.000016499 -0.000004245
7745 5 O : 0.000003489 -0.000006576 -0.000002286
7746 6 - : 0.000000000 0.000000000 0.000000000
7747
7748Difference to translation invariance:
7749 : -0.0000000000 -0.0000000000 0.0000000000
7750
7751Difference to rotation invariance:
7752 : -0.0000314690 0.0000539092 -0.0007705779
7753
7754Norm of the cartesian gradient ... 0.0002891689
7755RMS gradient ... 0.0000681578
7756MAX gradient ... 0.0001984263
7757
7758-------
7759TIMINGS
7760-------
7761
7762Total SCF gradient time ... 6.535 sec
7763
7764One electron gradient .... 0.021 sec ( 0.3%)
7765Two electron gradient .... 6.424 sec ( 98.3%)
7766
7767Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
7768------------------------------------------------------------------------------
7769 ORCA GEOMETRY RELAXATION STEP
7770------------------------------------------------------------------------------
7771
7772Reading the OPT-File ....done
7773Number of atoms .... 6
7774Number of degrees of freedom .... 18
7775Current Energy .... -529.225958731 Eh
7776Current gradient norm .... 0.000289169 Eh/bohr
7777# of structures/gradients available .... 6
7778# of structures/gradients to be used .... 6
7779First structure used .... 0
7780Maximum allowed component of the step .... 0.300
7781Transforming the gradients ....done
7782Building the approximate hessian ....(BFGS)done
7783Eigenvalues of the approximate hessian:
7784 0.670759 0.758587 1.424679 4.328568 4.773461 7.172941
7785 7.909147 9.725918 13.193388 14.382607 28.910476 41.867273
7786 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
7787
7788computing the step ....done
7789
7790The length of the step is .... 0.000213
7791Storing new coordinates ....done
7792The predicted energy change is .... -0.000000022
7793Previously predicted energy change .... -0.000000021
7794Actually observed energy change .... -0.000000005
7795Ratio of predicted to observed change .... 0.233860361
7796
7797 .--------------------.
7798 ----------------------|Geometry convergence|-------------------------
7799 Item value Tolerance Converged
7800 ---------------------------------------------------------------------
7801 Energy change -0.0000000049 0.0000000100 YES
7802 RMS gradient 0.0000681578 0.0000080000 NO
7803 MAX gradient 0.0001984263 0.0000300000 NO
7804 RMS step 0.0000502475 0.0001000000 YES
7805 MAX step 0.0001300360 0.0002000000 YES
7806 -------------------------------------------------------------------------
7807
7808The optimization has not yet converged - more geometry cycles are needed
7809
7810
7811 *************************************************************
7812 * GEOMETRY OPTIMIZATION CYCLE 7 *
7813 *************************************************************
7814---------------------------------
7815CARTESIAN COORDINATES (ANGSTROEM)
7816---------------------------------
7817 C -1.630379 -0.950947 0.000001
7818 C -0.524121 -0.307588 -0.000006
7819 C 0.565081 0.328766 0.000010
7820 P 1.969484 1.149078 -0.000003
7821 O -2.619688 -1.526572 -0.000000
7822 - 0.001556 -0.037513 -0.006586
7823
7824----------------------------
7825CARTESIAN COORDINATES (A.U.)
7826----------------------------
7827 NO LB ZA FRAG MASS X Y Z
7828 0 C 6.0000 0 12.011 -3.080970 -1.797030 0.000001
7829 1 C 6.0000 0 12.011 -0.990445 -0.581258 -0.000011
7830 2 C 6.0000 0 12.011 1.067848 0.621277 0.000018
7831 3 P 15.0000 0 30.974 3.721785 2.171443 -0.000005
7832 4 O 8.0000 0 15.999 -4.950493 -2.884803 -0.000000
7833 5 - 0.0000 0 0.000 0.002941 -0.070889 -0.012446
7834
7835--------------------------------
7836INTERNAL COORDINATES (ANGSTROEM)
7837--------------------------------
7838 C 0 0 0 0.000000000000 0.00000000 0.00000000
7839 C 1 0 0 1.279733573087 0.00000000 0.00000000
7840 C 2 1 0 1.261470414250 179.88556860 0.00000000
7841 P 3 2 1 1.626425513541 179.99397342 190.42082559
7842 O 1 2 3 1.144585247682 179.98791463 178.99007249
7843 - 2 1 5 0.591033399529 176.94468857 10.54710462
7844
7845---------------------------
7846INTERNAL COORDINATES (A.U.)
7847---------------------------
7848 C 0 0 0 0.000000000000 0.00000000 0.00000000
7849 C 1 0 0 2.418345977518 0.00000000 0.00000000
7850 C 2 1 0 2.383833608977 179.88556860 0.00000000
7851 P 3 2 1 3.073498797816 179.99397342 190.42082559
7852 O 1 2 3 2.162952655045 179.98791463 178.99007249
7853 - 2 1 5 1.116891261110 176.94468857 10.54710462
7854
7855
7856
7857 ************************************************************
7858 * Program running with 4 parallel MPI-processes *
7859 * working on a common directory *
7860 ************************************************************
7861------------------------------------------------------------------------------
7862 ___
7863 / \ - P O W E R E D B Y -
7864 / \
7865 | | | _ _ __ _____ __ __
7866 | | | | | | | / \ | _ \ | | / |
7867 \ \/ | | | | / \ | | | | | | / /
7868 / \ \ | |__| | / /\ \ | |_| | | |/ /
7869 | | | | __ | / /__\ \ | / | \
7870 | | | | | | | | __ | | \ | |\ \
7871 \ / | | | | | | | | | |\ \ | | \ \
7872 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
7873
7874 - O R C A' S B I G F R I E N D -
7875 &
7876 - I N T E G R A L F E E D E R -
7877
7878 v1 FN, 2020, v2 2021
7879------------------------------------------------------------------------------
7880
7881
7882Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
7883----------------------
7884SHARK INTEGRAL PACKAGE
7885----------------------
7886
7887Number of atoms ... 6
7888Number of basis functions ... 208
7889Number of shells ... 92
7890Maximum angular momentum ... 3
7891Integral batch strategy ... SHARK/LIBINT Hybrid
7892RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
7893Printlevel ... 1
7894Contraction scheme used ... PARTIAL GENERAL contraction
7895Coulomb Range Separation ... NOT USED
7896Exchange Range Separation ... NOT USED
7897Finite Nucleus Model ... NOT USED
7898Auxiliary Coulomb fitting basis ... NOT available
7899Auxiliary J/K fitting basis ... NOT available
7900Auxiliary Correlation fitting basis ... NOT available
7901Auxiliary 'external' fitting basis ... NOT available
7902Integral threshold ... 1.000000e-13
7903Primitive cut-off ... 1.000000e-14
7904Primitive pair pre-selection threshold ... 1.000000e-14
7905
7906Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
7907Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
7908Organizing shell pair data ... done ( 0.0 sec)
7909Shell pair information
7910Total number of shell pairs ... 4278
7911Shell pairs after pre-screening ... 3158
7912Total number of primitive shell pairs ... 5062
7913Primitive shell pairs kept ... 3651
7914 la=0 lb=0: 888 shell pairs
7915 la=1 lb=0: 893 shell pairs
7916 la=1 lb=1: 207 shell pairs
7917 la=2 lb=0: 507 shell pairs
7918 la=2 lb=1: 207 shell pairs
7919 la=2 lb=2: 62 shell pairs
7920 la=3 lb=0: 233 shell pairs
7921 la=3 lb=1: 93 shell pairs
7922 la=3 lb=2: 53 shell pairs
7923 la=3 lb=3: 15 shell pairs
7924
7925Calculating one electron integrals ... done ( 0.0 sec)
7926Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.200850261973 Eh
7927
7928SHARK setup successfully completed in 0.3 seconds
7929
7930Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
7931
7932
7933 ************************************************************
7934 * Program running with 4 parallel MPI-processes *
7935 * working on a common directory *
7936 ************************************************************
7937
7938Diagonalization of the overlap matrix:
7939Smallest eigenvalue ... 1.783e-05
7940Time for diagonalization ... 0.005 sec
7941Threshold for overlap eigenvalues ... 1.000e-08
7942Number of eigenvalues below threshold ... 0
7943Time for construction of square roots ... 0.002 sec
7944Total time needed ... 0.007 sec
7945
7946
7947
7948 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
7949
7950
7951
7952 ************************************************************
7953 * Program running with 4 parallel MPI-processes *
7954 * working on a common directory *
7955 ************************************************************
7956-------------------------------------------------------------------------------
7957 ORCA-CASSCF
7958-------------------------------------------------------------------------------
7959
7960Setting up the integral package ... done
7961Building the CAS space ... done (1016 configurations for Mult=2)
7962----------------
7963GENERAL CI SETUP
7964----------------
7965
7966Checking configurations ... done
7967Determining NSOMO,NDOMO and NVMO ... done
7968Building up the tree ... done
7969Building N-1 electron tree ... done
7970Building RI configuration space ... done
7971Analyzing the RI configuration space ... done
7972Determining NDOMO,NSOMO,NVMO for RI space ... done
7973Determination of address arrays ... done
7974Looking for max. no of open shells ... done
7975Setting up coupling coefficient container ... Memory for address arrays ... done
7976Make address arrays ... done
7977Memory for buffers ... done
7978Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
7979Trivial cases - DOMO's ... done ( 0.0 MB)
7980Number of open shells ... 1
7981domo->virtual excitations ... done ( 0.0 MB)
7982domo->somo excitations ... done ( 0.0 MB)
7983somo->virtual excitations ... done ( 0.0 MB)
7984somo->somo excitations ... done ( 0.0 MB)
7985Number of open shells ... 3
7986domo->virtual excitations ... done ( 0.0 MB)
7987domo->somo excitations ... done ( 0.0 MB)
7988somo->virtual excitations ... done ( 0.0 MB)
7989somo->somo excitations ... done ( 0.0 MB)
7990Number of open shells ... 5
7991domo->virtual excitations ... done ( 0.0 MB)
7992domo->somo excitations ... done ( 0.0 MB)
7993somo->virtual excitations ... done ( 0.0 MB)
7994somo->somo excitations ... done ( 0.0 MB)
7995Number of open shells ... 7
7996domo->virtual excitations ... done ( 0.1 MB)
7997domo->somo excitations ... done ( 0.1 MB)
7998somo->virtual excitations ... done ( 0.1 MB)
7999somo->somo excitations ... done ( 0.1 MB)
8000Coupling container construction done
8001done
8002Now recording sub-block dimensions ... done
8003Memory used for TGeneralCI arrays = 0.7 MB
8004 Original space = 0.0
8005 RI space = 0.0
8006 Address arrays = 0.1
8007 Coupling coeffs = 0.5
8008Multiplicity ... 2
8009# of electrons ... 7
8010# of orbitals ... 8
8011# of roots requested ... 1
8012Configuration space:
8013# of configurations ... 1016
8014# of CSF's ... 2352
8015# of rejected configurations ... 0
8016Min. # of SOMOs ... 1
8017Max. # of SOMOs ... 7
8018Max. # of DOMOs ... 3
8019Max. # of VMOs ... 4
8020RI Configuration space:
8021# of configurations ... 1016
8022# of CSF's ... 2352
8023# of rejected configurations ... 0
8024Min. # of SOMOs ... 0
8025Max. # of SOMOs ... 7
8026Max. # of DOMOs ... 3
8027Max. # of VMOs ... 4
8028(N-1) Electron Configuration space:
8029# of configurations ... 784
8030CSF dimensions:
8031 1 SOMOs give 1 CSFs
8032 3 SOMOs give 2 CSFs
8033 5 SOMOs give 5 CSFs
8034 7 SOMOs give 14 CSFs
8035
8036
8037SYSTEM-SPECIFIC SETTINGS:
8038Number of active electrons ... 7
8039Number of active orbitals ... 8
8040Total number of electrons ... 41
8041Total number of orbitals ... 159
8042
8043Determined orbital ranges:
8044 Internal 0 - 16 ( 17 orbitals)
8045 Active 17 - 24 ( 8 orbitals)
8046 External 25 - 158 ( 134 orbitals)
8047Number of rotation parameters ... 3486
8048
8049CI-STEP:
8050CI strategy ... General CI
8051Number of multiplicity blocks ... 1
8052BLOCK 1 WEIGHT= 1.0000
8053 Multiplicity ... 2
8054 #(Configurations) ... 1016
8055 #(CSFs) ... 2352
8056 #(Roots) ... 1
8057 ROOT=0 WEIGHT= 1.000000
8058
8059 PrintLevel ... 1
8060 N(GuessMat) ... 512
8061 MaxDim(CI) ... 10
8062 MaxIter(CI) ... 64
8063 Energy Tolerance CI ... 1.00e-08
8064 Residual Tolerance CI ... 1.00e-08
8065 Shift(CI) ... 1.00e-04
8066
8067INTEGRAL-TRANSFORMATION-STEP:
8068 Algorithm ... EXACT
8069
8070ORBITAL-IMPROVEMENT-STEP:
8071 Algorithm ... SuperCI(PT)
8072 Default Parametrization ... CAYLEY
8073 Act-Act rotations ... depends on algorithm used
8074
8075 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
8076 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
8077
8078 MaxRot ... 2.00e-01
8079 Max. no of vectors (DIIS) ... 15
8080 DThresh (cut-off) metric ... 1.00e-06
8081 Switch step at gradient ... 3.00e-02
8082 Switch step at iteration ... 50
8083 Switch step to ... SuperCI(PT)
8084
8085SCF-SETTINGS:
8086 Incremental ... on
8087 RIJCOSX approximation ... off
8088 RI-JK approximation ... off
8089 AO integral handling ... DIRECT
8090 Integral Neglect Thresh ... 1.00e-13
8091 Primitive cutoff TCut ... 1.00e-14
8092 Energy convergence tolerance ... 1.00e-07
8093 Orbital gradient convergence ... 1.00e-05
8094 Max. number of iterations ... 75
8095
8096
8097FINAL ORBITALS:
8098 Active Orbitals ... natural
8099 Internal Orbitals ... canonical
8100 External Orbitals ... canonical
8101
8102------------------
8103CAS-SCF ITERATIONS
8104------------------
8105
8106
8107MACRO-ITERATION 1:
8108 --- Inactive Energy E0 = -516.90643996 Eh
8109CI-ITERATION 0:
8110 -529.220217859 0.026898071063 ( 0.00)
8111CI-ITERATION 1:
8112 -529.225917106 0.000186420535 ( 0.00)
8113CI-ITERATION 2:
8114 -529.225957935 0.000003045600 ( 0.00)
8115CI-ITERATION 3:
8116 -529.225958579 0.000000033580 ( 0.00)
8117CI-ITERATION 4:
8118 -529.225958587 0.000000000218 ( 0.00)
8119 CI-PROBLEM SOLVED
8120 DENSITIES MADE
8121
8122 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
8123
8124BLOCK 1 MULT= 2 NROOTS= 1
8125ROOT 0: E= -529.2259585865 Eh
8126 0.97333 [ 0]: 22210000
8127 0.00897 [ 24]: 22012000
8128 0.00804 [ 70]: 21111100
8129 0.00438 [ 634]: 02210020
8130 0.00336 [ 148]: 20210200
8131
8132 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
8133
8134 E(CAS)= -529.225958587 Eh DE= 0.000000e+00
8135 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
8136 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
8137 ||g|| = 2.245463e-03 Max(G)= -1.443412e-03 Rot=24,14
8138 --- Orbital Update [SuperCI(PT)]
8139 --- Canonicalize Internal Space
8140 --- Canonicalize External Space
8141 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000322144 Max(X)(24,14) = 0.000152766
8142 --- SFit(Active Orbitals)
8143
8144MACRO-ITERATION 2:
8145 --- Inactive Energy E0 = -516.90643489 Eh
8146CI-ITERATION 0:
8147 -529.220217943 0.026898294933 ( 0.00)
8148CI-ITERATION 1:
8149 -529.225917232 0.000186421214 ( 0.00)
8150CI-ITERATION 2:
8151 -529.225958061 0.000003045611 ( 0.00)
8152CI-ITERATION 3:
8153 -529.225958705 0.000000033580 ( 0.00)
8154CI-ITERATION 4:
8155 -529.225958713 0.000000000218 ( 0.00)
8156 CI-PROBLEM SOLVED
8157 DENSITIES MADE
8158 E(CAS)= -529.225958713 Eh DE= -1.260403e-07
8159 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
8160 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
8161 ||g|| = 1.075042e-03 Max(G)= 4.731405e-04 Rot=149,14
8162 --- Orbital Update [SuperCI(PT)]
8163 --- Canonicalize Internal Space
8164 --- Canonicalize External Space
8165 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000172060 Max(X)(18,13) = 0.000057819
8166 --- SFit(Active Orbitals)
8167
8168MACRO-ITERATION 3:
8169 --- Inactive Energy E0 = -516.90643348 Eh
8170CI-ITERATION 0:
8171 -529.220217974 0.026898307838 ( 0.00)
8172CI-ITERATION 1:
8173 -529.225917262 0.000186421273 ( 0.00)
8174CI-ITERATION 2:
8175 -529.225958090 0.000003045615 ( 0.00)
8176CI-ITERATION 3:
8177 -529.225958735 0.000000033580 ( 0.00)
8178CI-ITERATION 4:
8179 -529.225958742 0.000000000218 ( 0.00)
8180 CI-PROBLEM SOLVED
8181 DENSITIES MADE
8182 E(CAS)= -529.225958742 Eh DE= -2.973854e-08
8183 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
8184 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
8185 ||g|| = 1.966065e-04 Max(G)= -1.754340e-04 Rot=24,14
8186 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
8187 --- FINALIZING ORBITALS ---
8188 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
8189 --- Forming Natural Orbitals
8190 --- Canonicalize Internal Space
8191 --- Canonicalize External Space
8192
8193MACRO-ITERATION 4:
8194 --- Inactive Energy E0 = -516.90643348 Eh
8195 --- All densities will be recomputed
8196CI-ITERATION 0:
8197 -529.220217974 0.026898308769 ( 0.00)
8198CI-ITERATION 1:
8199 -529.225917262 0.000186420987 ( 0.00)
8200CI-ITERATION 2:
8201 -529.225958090 0.000003045606 ( 0.00)
8202CI-ITERATION 3:
8203 -529.225958735 0.000000033580 ( 0.00)
8204CI-ITERATION 4:
8205 -529.225958742 0.000000000218 ( 0.00)
8206 CI-PROBLEM SOLVED
8207 DENSITIES MADE
8208 E(CAS)= -529.225958742 Eh DE= 1.477929e-12
8209 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
8210 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
8211 ||g|| = 1.966065e-04 Max(G)= 1.754348e-04 Rot=24,14
8212--------------
8213CASSCF RESULTS
8214--------------
8215
8216Final CASSCF energy : -529.225958742 Eh -14400.9705 eV
8217
8218
8219---------------------------------------------
8220CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
8221---------------------------------------------
8222
8223ROOT 0: E= -529.2259587423 Eh
8224 0.97333 [ 0]: 22210000
8225 0.00897 [ 24]: 22012000
8226 0.00804 [ 70]: 21111100
8227 0.00438 [ 634]: 02210020
8228 0.00336 [ 148]: 20210200
8229
8230
8231--------------
8232DENSITY MATRIX
8233--------------
8234
8235 0 1 2 3 4 5
8236 0 1.990732 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
8237 1 -0.000000 1.982844 0.000000 0.000000 0.000000 -0.000000
8238 2 0.000000 0.000000 1.972854 0.000000 0.000000 0.000000
8239 3 -0.000000 0.000000 0.000000 1.000000 -0.000000 -0.000000
8240 4 -0.000000 0.000000 0.000000 -0.000000 0.026728 -0.000000
8241 5 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.015525
8242 6 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
8243 7 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
8244 6 7
8245 0 -0.000000 -0.000000
8246 1 0.000000 -0.000000
8247 2 -0.000000 0.000000
8248 3 0.000000 0.000000
8249 4 0.000000 0.000000
8250 5 0.000000 -0.000000
8251 6 0.009268 0.000000
8252 7 0.000000 0.002049
8253Trace of the electron density: 7.000000
8254Extracting Spin-Density from 2-RDM (MULT=2) ... done
8255
8256-------------------
8257SPIN-DENSITY MATRIX
8258-------------------
8259
8260 0 1 2 3 4 5
8261 0 0.000193 0.000004 0.000000 -0.000007 -0.000002 0.000238
8262 1 0.000004 -0.000003 0.000000 -0.000002 -0.000000 0.000044
8263 2 0.000000 0.000000 -0.000001 -0.000000 -0.000041 -0.000000
8264 3 -0.000007 -0.000002 -0.000000 0.999613 -0.000000 -0.000004
8265 4 -0.000002 -0.000000 -0.000041 -0.000000 0.000001 0.000000
8266 5 0.000238 0.000044 -0.000000 -0.000004 0.000000 0.000003
8267 6 0.014805 0.000342 0.000001 0.000003 -0.000000 0.000001
8268 7 0.000010 -0.000252 -0.000000 -0.000000 0.000000 0.000000
8269 6 7
8270 0 0.014805 0.000010
8271 1 0.000342 -0.000252
8272 2 0.000001 -0.000000
8273 3 0.000003 -0.000000
8274 4 -0.000000 0.000000
8275 5 0.000001 0.000000
8276 6 0.000194 -0.000001
8277 7 -0.000001 0.000000
8278Trace of the spin density: 1.000000
8279
8280-----------------
8281ENERGY COMPONENTS
8282-----------------
8283
8284One electron energy : -1017.025309141 Eh -27674.6656 eV
8285Two electron energy : 341.598500137 Eh 9295.3678 eV
8286Nuclear repulsion energy : 146.200850262 Eh 3978.3274 eV
8287 ----------------
8288 -529.225958742
8289
8290Kinetic energy : 529.180175720 Eh 14399.7246 eV
8291Potential energy : -1058.406134462 Eh -28800.6951 eV
8292Virial ratio : -2.000086517
8293 ----------------
8294 -529.225958742
8295
8296Core energy : -516.906433479 Eh -14065.7391 eV
8297
8298
8299----------------------------
8300LOEWDIN REDUCED ACTIVE MOs
8301----------------------------
8302
8303 12 13 14 15 16 17
8304 -0.67133 -0.66488 -0.51660 -0.46545 -0.33585 -0.73848
8305 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
8306 -------- -------- -------- -------- -------- --------
8307 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
8308 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
8309 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
8310 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
8311 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
8312 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
8313 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
8314 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
8315 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
8316 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
8317 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
8318 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
8319 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
8320 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
8321 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
8322
8323 18 19 20 21 22 23
8324 -1.04736 -0.61309 -0.18104 0.52659 1.06259 0.80332
8325 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
8326 -------- -------- -------- -------- -------- --------
8327 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
8328 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
8329 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
8330 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
8331 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
8332 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
8333 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
8334 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
8335 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
8336 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
8337 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
8338 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
8339 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
8340 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
8341 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
8342 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
8343 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
8344
8345 24 25 26 27 28 29
8346 1.87559 0.05995 0.15984 0.22547 0.27501 0.29592
8347 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
8348 -------- -------- -------- -------- -------- --------
8349 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
8350 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
8351 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
8352 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
8353 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
8354 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
8355 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
8356 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
8357 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
8358 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
8359 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
8360 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
8361 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
8362 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
8363 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
8364 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
8365 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
8366 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
8367 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
8368 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
8369 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
8370 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
8371 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
8372 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
8373 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
8374 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
8375
8376
8377-------------------------------------------------------------
8378 Forming the transition density ... done in 0.000387 sec
8379-------------------------------------------------------------
8380
8381
8382
8383==========================================
8384CASSCF UV, CD spectra and dipole moments
8385==========================================
8386-------------------
8387ABSORPTION SPECTRUM
8388-------------------
8389
8390Center of mass = ( -0.0000, 0.0000, -0.0000)
8391Nuclear contribution to the dipole moment = -1.798466, -1.049266, 0.000002 au
8392
8393Calculating the Dipole integrals ... done
8394Transforming integrals ... done
8395Calculating the Linear Momentum integrals ... done
8396Transforming integrals ... done
8397Calculating the Angular Momentum integrals ... done
8398Transforming integrals ... done
8399
8400------------------------------------------------------------------------------
8401 DIPOLE MOMENTS
8402------------------------------------------------------------------------------
8403 Root Block TX TY TZ |T|
8404 (Debye) (Debye) (Debye) (Debye)
8405------------------------------------------------------------------------------
8406 0 0 -0.10014 -0.05684 -0.00006 0.11515
8407
8408--------------
8409CASSCF TIMINGS
8410--------------
8411
8412Total time ... 17.1 sec
8413Sum of individual times ... 17.0 sec ( 99.1%)
8414
8415Calculation of AO operators
8416 F(Core) operator ... 3.4 sec ( 19.8%)
8417 G(Act) operator ... 3.4 sec ( 19.7%)
8418 J(AO) operators ... 0.0 sec ( 0.0%)
8419Calculation of MO transformed quantities
8420 J(MO) operators ... 9.8 sec ( 57.3%)
8421 (pq|rs) integrals ... 0.0 sec ( 0.0%)
8422 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
8423Configuration interaction steps
8424 CI-setup phase ... 0.0 sec ( 0.0%)
8425 CI-solution phase ... 0.3 sec ( 2.0%)
8426 Generation of densities ... 0.0 sec ( 0.1%)
8427Orbital improvement steps
8428 Orbital gradient ... 0.0 sec ( 0.0%)
8429 O(1) converger ... 0.0 sec ( 0.1%)
8430Properties ... 0.0 sec ( 0.0%)
8431 SOC integral calculation ... 0.0 sec ( 0.0%)
8432 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
8433 SOC RMEs ... 0.0 sec ( 0.0%)
8434
8435Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
8436
8437------------------------- --------------------
8438FINAL SINGLE POINT ENERGY -529.225958742281
8439------------------------- --------------------
8440
8441
8442
8443 ************************************************************
8444 * Program running with 4 parallel MPI-processes *
8445 * working on a common directory *
8446 ************************************************************
8447------------------------------------------------------------------------------
8448 ORCA SCF GRADIENT CALCULATION
8449------------------------------------------------------------------------------
8450
8451Gradient of the Hartree-Fock SCF energy:
8452Hartree-Fock type ... CASSCF
8453Number of electrons in CAS ... 7
8454Number of orbitals in CAS ... 8
8455File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
8456Number of operators ... 1
8457Number of atoms ... 6
8458Basis set dimensions ... 159
8459Integral neglect threshold ... 1.0e-13
8460Integral primitive cutoff ... 1.0e-14
8461SHARK Integral package ... ON
8462
8463Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
8464HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
8465Two-Electron gradient (SHARK) ... done ( 6.4 sec)
8466
8467------------------
8468CARTESIAN GRADIENT
8469------------------
8470
8471 1 C : 0.000034482 -0.000075446 -0.000005449
8472 2 C : 0.000030938 -0.000051575 -0.000006723
8473 3 C : -0.000041238 0.000095479 0.000016481
8474 4 P : -0.000006602 0.000012124 -0.000003465
8475 5 O : -0.000017580 0.000019419 -0.000000844
8476 6 - : 0.000000000 0.000000000 0.000000000
8477
8478Difference to translation invariance:
8479 : -0.0000000000 -0.0000000000 -0.0000000000
8480
8481Difference to rotation invariance:
8482 : 0.0000188487 -0.0000323314 0.0004036682
8483
8484Norm of the cartesian gradient ... 0.0001501705
8485RMS gradient ... 0.0000353955
8486MAX gradient ... 0.0000954794
8487
8488-------
8489TIMINGS
8490-------
8491
8492Total SCF gradient time ... 6.548 sec
8493
8494One electron gradient .... 0.019 sec ( 0.3%)
8495Two electron gradient .... 6.423 sec ( 98.1%)
8496
8497Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
8498------------------------------------------------------------------------------
8499 ORCA GEOMETRY RELAXATION STEP
8500------------------------------------------------------------------------------
8501
8502Reading the OPT-File ....done
8503Number of atoms .... 6
8504Number of degrees of freedom .... 18
8505Current Energy .... -529.225958742 Eh
8506Current gradient norm .... 0.000150171 Eh/bohr
8507# of structures/gradients available .... 7
8508# of structures/gradients to be used .... 7
8509First structure used .... 0
8510Maximum allowed component of the step .... 0.300
8511Transforming the gradients ....done
8512Building the approximate hessian ....(BFGS)done
8513Eigenvalues of the approximate hessian:
8514 0.693952 1.001830 1.440275 4.780307 4.964939 7.194112
8515 7.974833 10.067296 13.296877 14.471330 28.921768 41.876992
8516 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
8517
8518computing the step ....done
8519
8520The length of the step is .... 0.000077
8521Storing new coordinates ....done
8522The predicted energy change is .... -0.000000004
8523Previously predicted energy change .... -0.000000022
8524Actually observed energy change .... -0.000000011
8525Ratio of predicted to observed change .... 0.519665269
8526
8527 .--------------------.
8528 ----------------------|Geometry convergence|-------------------------
8529 Item value Tolerance Converged
8530 ---------------------------------------------------------------------
8531 Energy change -0.0000000112 0.0000000100 NO
8532 RMS gradient 0.0000353955 0.0000080000 NO
8533 MAX gradient 0.0000954794 0.0000300000 NO
8534 RMS step 0.0000181684 0.0001000000 YES
8535 MAX step 0.0000447717 0.0002000000 YES
8536 -------------------------------------------------------------------------
8537
8538The optimization has not yet converged - more geometry cycles are needed
8539
8540
8541 *************************************************************
8542 * GEOMETRY OPTIMIZATION CYCLE 8 *
8543 *************************************************************
8544---------------------------------
8545CARTESIAN COORDINATES (ANGSTROEM)
8546---------------------------------
8547 C -1.630383 -0.950933 0.000001
8548 C -0.524135 -0.307565 -0.000005
8549 C 0.565083 0.328758 0.000008
8550 P 1.969485 1.149071 -0.000002
8551 O -2.619674 -1.526588 -0.000000
8552 - 0.001549 -0.037504 -0.006586
8553
8554----------------------------
8555CARTESIAN COORDINATES (A.U.)
8556----------------------------
8557 NO LB ZA FRAG MASS X Y Z
8558 0 C 6.0000 0 12.011 -3.080978 -1.797004 0.000001
8559 1 C 6.0000 0 12.011 -0.990472 -0.581213 -0.000009
8560 2 C 6.0000 0 12.011 1.067851 0.621262 0.000014
8561 3 P 15.0000 0 30.974 3.721786 2.171429 -0.000004
8562 4 O 8.0000 0 15.999 -4.950466 -2.884832 -0.000000
8563 5 - 0.0000 0 0.000 0.002927 -0.070873 -0.012447
8564
8565--------------------------------
8566INTERNAL COORDINATES (ANGSTROEM)
8567--------------------------------
8568 C 0 0 0 0.000000000000 0.00000000 0.00000000
8569 C 1 0 0 1.279729817475 0.00000000 0.00000000
8570 C 2 1 0 1.261468065451 179.88778858 0.00000000
8571 P 3 2 1 1.626425094809 179.99565180 191.44316152
8572 O 1 2 3 1.144584263504 179.98678808 179.24731012
8573 - 2 1 5 0.591032577537 176.94244621 10.89488465
8574
8575---------------------------
8576INTERNAL COORDINATES (A.U.)
8577---------------------------
8578 C 0 0 0 0.000000000000 0.00000000 0.00000000
8579 C 1 0 0 2.418338880440 0.00000000 0.00000000
8580 C 2 1 0 2.383829170390 179.88778858 0.00000000
8581 P 3 2 1 3.073498006525 179.99565180 191.44316152
8582 O 1 2 3 2.162950795218 179.98678808 179.24731012
8583 - 2 1 5 1.116889707770 176.94244621 10.89488465
8584
8585
8586
8587 ************************************************************
8588 * Program running with 4 parallel MPI-processes *
8589 * working on a common directory *
8590 ************************************************************
8591------------------------------------------------------------------------------
8592 ___
8593 / \ - P O W E R E D B Y -
8594 / \
8595 | | | _ _ __ _____ __ __
8596 | | | | | | | / \ | _ \ | | / |
8597 \ \/ | | | | / \ | | | | | | / /
8598 / \ \ | |__| | / /\ \ | |_| | | |/ /
8599 | | | | __ | / /__\ \ | / | \
8600 | | | | | | | | __ | | \ | |\ \
8601 \ / | | | | | | | | | |\ \ | | \ \
8602 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
8603
8604 - O R C A' S B I G F R I E N D -
8605 &
8606 - I N T E G R A L F E E D E R -
8607
8608 v1 FN, 2020, v2 2021
8609------------------------------------------------------------------------------
8610
8611
8612Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
8613----------------------
8614SHARK INTEGRAL PACKAGE
8615----------------------
8616
8617Number of atoms ... 6
8618Number of basis functions ... 208
8619Number of shells ... 92
8620Maximum angular momentum ... 3
8621Integral batch strategy ... SHARK/LIBINT Hybrid
8622RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
8623Printlevel ... 1
8624Contraction scheme used ... PARTIAL GENERAL contraction
8625Coulomb Range Separation ... NOT USED
8626Exchange Range Separation ... NOT USED
8627Finite Nucleus Model ... NOT USED
8628Auxiliary Coulomb fitting basis ... NOT available
8629Auxiliary J/K fitting basis ... NOT available
8630Auxiliary Correlation fitting basis ... NOT available
8631Auxiliary 'external' fitting basis ... NOT available
8632Integral threshold ... 1.000000e-13
8633Primitive cut-off ... 1.000000e-14
8634Primitive pair pre-selection threshold ... 1.000000e-14
8635
8636Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
8637Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
8638Organizing shell pair data ... done ( 0.0 sec)
8639Shell pair information
8640Total number of shell pairs ... 4278
8641Shell pairs after pre-screening ... 3158
8642Total number of primitive shell pairs ... 5062
8643Primitive shell pairs kept ... 3651
8644 la=0 lb=0: 888 shell pairs
8645 la=1 lb=0: 893 shell pairs
8646 la=1 lb=1: 207 shell pairs
8647 la=2 lb=0: 507 shell pairs
8648 la=2 lb=1: 207 shell pairs
8649 la=2 lb=2: 62 shell pairs
8650 la=3 lb=0: 233 shell pairs
8651 la=3 lb=1: 93 shell pairs
8652 la=3 lb=2: 53 shell pairs
8653 la=3 lb=3: 15 shell pairs
8654
8655Calculating one electron integrals ... done ( 0.0 sec)
8656Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201050460886 Eh
8657
8658SHARK setup successfully completed in 0.3 seconds
8659
8660Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
8661
8662
8663 ************************************************************
8664 * Program running with 4 parallel MPI-processes *
8665 * working on a common directory *
8666 ************************************************************
8667
8668Diagonalization of the overlap matrix:
8669Smallest eigenvalue ... 1.783e-05
8670Time for diagonalization ... 0.005 sec
8671Threshold for overlap eigenvalues ... 1.000e-08
8672Number of eigenvalues below threshold ... 0
8673Time for construction of square roots ... 0.002 sec
8674Total time needed ... 0.008 sec
8675
8676
8677
8678 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
8679
8680
8681
8682 ************************************************************
8683 * Program running with 4 parallel MPI-processes *
8684 * working on a common directory *
8685 ************************************************************
8686-------------------------------------------------------------------------------
8687 ORCA-CASSCF
8688-------------------------------------------------------------------------------
8689
8690Setting up the integral package ... done
8691Building the CAS space ... done (1016 configurations for Mult=2)
8692----------------
8693GENERAL CI SETUP
8694----------------
8695
8696Checking configurations ... done
8697Determining NSOMO,NDOMO and NVMO ... done
8698Building up the tree ... done
8699Building N-1 electron tree ... done
8700Building RI configuration space ... done
8701Analyzing the RI configuration space ... done
8702Determining NDOMO,NSOMO,NVMO for RI space ... done
8703Determination of address arrays ... done
8704Looking for max. no of open shells ... done
8705Setting up coupling coefficient container ... Memory for address arrays ... done
8706Make address arrays ... done
8707Memory for buffers ... done
8708Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
8709Trivial cases - DOMO's ... done ( 0.0 MB)
8710Number of open shells ... 1
8711domo->virtual excitations ... done ( 0.0 MB)
8712domo->somo excitations ... done ( 0.0 MB)
8713somo->virtual excitations ... done ( 0.0 MB)
8714somo->somo excitations ... done ( 0.0 MB)
8715Number of open shells ... 3
8716domo->virtual excitations ... done ( 0.0 MB)
8717domo->somo excitations ... done ( 0.0 MB)
8718somo->virtual excitations ... done ( 0.0 MB)
8719somo->somo excitations ... done ( 0.0 MB)
8720Number of open shells ... 5
8721domo->virtual excitations ... done ( 0.0 MB)
8722domo->somo excitations ... done ( 0.0 MB)
8723somo->virtual excitations ... done ( 0.0 MB)
8724somo->somo excitations ... done ( 0.0 MB)
8725Number of open shells ... 7
8726domo->virtual excitations ... done ( 0.1 MB)
8727domo->somo excitations ... done ( 0.1 MB)
8728somo->virtual excitations ... done ( 0.1 MB)
8729somo->somo excitations ... done ( 0.1 MB)
8730Coupling container construction done
8731done
8732Now recording sub-block dimensions ... done
8733Memory used for TGeneralCI arrays = 0.7 MB
8734 Original space = 0.0
8735 RI space = 0.0
8736 Address arrays = 0.1
8737 Coupling coeffs = 0.5
8738Multiplicity ... 2
8739# of electrons ... 7
8740# of orbitals ... 8
8741# of roots requested ... 1
8742Configuration space:
8743# of configurations ... 1016
8744# of CSF's ... 2352
8745# of rejected configurations ... 0
8746Min. # of SOMOs ... 1
8747Max. # of SOMOs ... 7
8748Max. # of DOMOs ... 3
8749Max. # of VMOs ... 4
8750RI Configuration space:
8751# of configurations ... 1016
8752# of CSF's ... 2352
8753# of rejected configurations ... 0
8754Min. # of SOMOs ... 0
8755Max. # of SOMOs ... 7
8756Max. # of DOMOs ... 3
8757Max. # of VMOs ... 4
8758(N-1) Electron Configuration space:
8759# of configurations ... 784
8760CSF dimensions:
8761 1 SOMOs give 1 CSFs
8762 3 SOMOs give 2 CSFs
8763 5 SOMOs give 5 CSFs
8764 7 SOMOs give 14 CSFs
8765
8766
8767SYSTEM-SPECIFIC SETTINGS:
8768Number of active electrons ... 7
8769Number of active orbitals ... 8
8770Total number of electrons ... 41
8771Total number of orbitals ... 159
8772
8773Determined orbital ranges:
8774 Internal 0 - 16 ( 17 orbitals)
8775 Active 17 - 24 ( 8 orbitals)
8776 External 25 - 158 ( 134 orbitals)
8777Number of rotation parameters ... 3486
8778
8779CI-STEP:
8780CI strategy ... General CI
8781Number of multiplicity blocks ... 1
8782BLOCK 1 WEIGHT= 1.0000
8783 Multiplicity ... 2
8784 #(Configurations) ... 1016
8785 #(CSFs) ... 2352
8786 #(Roots) ... 1
8787 ROOT=0 WEIGHT= 1.000000
8788
8789 PrintLevel ... 1
8790 N(GuessMat) ... 512
8791 MaxDim(CI) ... 10
8792 MaxIter(CI) ... 64
8793 Energy Tolerance CI ... 1.00e-08
8794 Residual Tolerance CI ... 1.00e-08
8795 Shift(CI) ... 1.00e-04
8796
8797INTEGRAL-TRANSFORMATION-STEP:
8798 Algorithm ... EXACT
8799
8800ORBITAL-IMPROVEMENT-STEP:
8801 Algorithm ... SuperCI(PT)
8802 Default Parametrization ... CAYLEY
8803 Act-Act rotations ... depends on algorithm used
8804
8805 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
8806 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
8807
8808 MaxRot ... 2.00e-01
8809 Max. no of vectors (DIIS) ... 15
8810 DThresh (cut-off) metric ... 1.00e-06
8811 Switch step at gradient ... 3.00e-02
8812 Switch step at iteration ... 50
8813 Switch step to ... SuperCI(PT)
8814
8815SCF-SETTINGS:
8816 Incremental ... on
8817 RIJCOSX approximation ... off
8818 RI-JK approximation ... off
8819 AO integral handling ... DIRECT
8820 Integral Neglect Thresh ... 1.00e-13
8821 Primitive cutoff TCut ... 1.00e-14
8822 Energy convergence tolerance ... 1.00e-07
8823 Orbital gradient convergence ... 1.00e-05
8824 Max. number of iterations ... 75
8825
8826
8827FINAL ORBITALS:
8828 Active Orbitals ... natural
8829 Internal Orbitals ... canonical
8830 External Orbitals ... canonical
8831
8832------------------
8833CAS-SCF ITERATIONS
8834------------------
8835
8836
8837MACRO-ITERATION 1:
8838 --- Inactive Energy E0 = -516.90642676 Eh
8839CI-ITERATION 0:
8840 -529.220217938 0.026898475237 ( 0.00)
8841CI-ITERATION 1:
8842 -529.225917249 0.000186420863 ( 0.00)
8843CI-ITERATION 2:
8844 -529.225958078 0.000003045595 ( 0.00)
8845CI-ITERATION 3:
8846 -529.225958723 0.000000033580 ( 0.00)
8847CI-ITERATION 4:
8848 -529.225958730 0.000000000218 ( 0.00)
8849 CI-PROBLEM SOLVED
8850 DENSITIES MADE
8851
8852 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
8853
8854BLOCK 1 MULT= 2 NROOTS= 1
8855ROOT 0: E= -529.2259587299 Eh
8856 0.97333 [ 0]: 22210000
8857 0.00897 [ 24]: 22012000
8858 0.00804 [ 70]: 21111100
8859 0.00438 [ 634]: 02210020
8860 0.00336 [ 148]: 20210200
8861
8862 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
8863
8864 E(CAS)= -529.225958730 Eh DE= 0.000000e+00
8865 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
8866 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
8867 ||g|| = 7.461757e-04 Max(G)= -4.430579e-04 Rot=24,14
8868 --- Orbital Update [SuperCI(PT)]
8869 --- Canonicalize Internal Space
8870 --- Canonicalize External Space
8871 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000183456 Max(X)(18,13) = 0.000063223
8872 --- SFit(Active Orbitals)
8873
8874MACRO-ITERATION 2:
8875 --- Inactive Energy E0 = -516.90642849 Eh
8876CI-ITERATION 0:
8877 -529.220217971 0.026898386894 ( 0.00)
8878CI-ITERATION 1:
8879 -529.225917264 0.000186420633 ( 0.00)
8880CI-ITERATION 2:
8881 -529.225958093 0.000003045592 ( 0.00)
8882CI-ITERATION 3:
8883 -529.225958737 0.000000033580 ( 0.00)
8884CI-ITERATION 4:
8885 -529.225958745 0.000000000218 ( 0.00)
8886 CI-PROBLEM SOLVED
8887 DENSITIES MADE
8888 E(CAS)= -529.225958745 Eh DE= -1.470482e-08
8889 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
8890 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
8891 ||g|| = 3.354198e-04 Max(G)= 1.554243e-04 Rot=24,14
8892 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
8893 --- FINALIZING ORBITALS ---
8894 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
8895 --- Forming Natural Orbitals
8896 --- Canonicalize Internal Space
8897 --- Canonicalize External Space
8898
8899MACRO-ITERATION 3:
8900 --- Inactive Energy E0 = -516.90642849 Eh
8901 --- All densities will be recomputed
8902CI-ITERATION 0:
8903 -529.220217971 0.026898388028 ( 0.00)
8904CI-ITERATION 1:
8905 -529.225917264 0.000186420612 ( 0.00)
8906CI-ITERATION 2:
8907 -529.225958093 0.000003045593 ( 0.00)
8908CI-ITERATION 3:
8909 -529.225958737 0.000000033580 ( 0.00)
8910CI-ITERATION 4:
8911 -529.225958745 0.000000000218 ( 0.00)
8912 CI-PROBLEM SOLVED
8913 DENSITIES MADE
8914 E(CAS)= -529.225958745 Eh DE= 1.136868e-13
8915 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
8916 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
8917 ||g|| = 3.354198e-04 Max(G)= 1.554243e-04 Rot=24,14
8918--------------
8919CASSCF RESULTS
8920--------------
8921
8922Final CASSCF energy : -529.225958745 Eh -14400.9705 eV
8923
8924
8925---------------------------------------------
8926CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
8927---------------------------------------------
8928
8929ROOT 0: E= -529.2259587446 Eh
8930 0.97333 [ 0]: 22210000
8931 0.00897 [ 24]: 22012000
8932 0.00804 [ 70]: 21111100
8933 0.00438 [ 634]: 02210020
8934 0.00336 [ 148]: 20210200
8935
8936
8937--------------
8938DENSITY MATRIX
8939--------------
8940
8941 0 1 2 3 4 5
8942 0 1.990732 -0.000000 0.000000 0.000000 0.000000 -0.000000
8943 1 -0.000000 1.982844 0.000000 -0.000000 0.000000 0.000000
8944 2 0.000000 0.000000 1.972854 -0.000000 -0.000000 0.000000
8945 3 0.000000 -0.000000 -0.000000 1.000000 0.000000 0.000000
8946 4 0.000000 0.000000 -0.000000 0.000000 0.026728 -0.000000
8947 5 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.015525
8948 6 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
8949 7 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
8950 6 7
8951 0 -0.000000 -0.000000
8952 1 -0.000000 0.000000
8953 2 -0.000000 0.000000
8954 3 -0.000000 -0.000000
8955 4 0.000000 -0.000000
8956 5 0.000000 0.000000
8957 6 0.009268 -0.000000
8958 7 -0.000000 0.002049
8959Trace of the electron density: 7.000000
8960Extracting Spin-Density from 2-RDM (MULT=2) ... done
8961
8962-------------------
8963SPIN-DENSITY MATRIX
8964-------------------
8965
8966 0 1 2 3 4 5
8967 0 0.000193 -0.000004 0.000000 0.000008 -0.000002 -0.000238
8968 1 -0.000004 -0.000003 -0.000000 -0.000002 0.000000 0.000044
8969 2 0.000000 -0.000000 -0.000001 0.000000 -0.000041 0.000000
8970 3 0.000008 -0.000002 0.000000 0.999613 0.000000 -0.000004
8971 4 -0.000002 0.000000 -0.000041 0.000000 0.000001 0.000000
8972 5 -0.000238 0.000044 0.000000 -0.000004 0.000000 0.000003
8973 6 -0.014805 0.000342 -0.000001 0.000004 0.000000 0.000001
8974 7 -0.000010 -0.000252 0.000000 -0.000000 -0.000000 0.000000
8975 6 7
8976 0 -0.014805 -0.000010
8977 1 0.000342 -0.000252
8978 2 -0.000001 0.000000
8979 3 0.000004 -0.000000
8980 4 0.000000 -0.000000
8981 5 0.000001 0.000000
8982 6 0.000194 -0.000001
8983 7 -0.000001 0.000000
8984Trace of the spin density: 1.000000
8985
8986-----------------
8987ENERGY COMPONENTS
8988-----------------
8989
8990One electron energy : -1017.025713968 Eh -27674.6766 eV
8991Two electron energy : 341.598704763 Eh 9295.3733 eV
8992Nuclear repulsion energy : 146.201050461 Eh 3978.3328 eV
8993 ----------------
8994 -529.225958745
8995
8996Kinetic energy : 529.180211633 Eh 14399.7256 eV
8997Potential energy : -1058.406170377 Eh -28800.6961 eV
8998Virial ratio : -2.000086449
8999 ----------------
9000 -529.225958745
9001
9002Core energy : -516.906428490 Eh -14065.7390 eV
9003
9004
9005----------------------------
9006LOEWDIN REDUCED ACTIVE MOs
9007----------------------------
9008
9009 12 13 14 15 16 17
9010 -0.67133 -0.66488 -0.51660 -0.46545 -0.33585 -0.73848
9011 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
9012 -------- -------- -------- -------- -------- --------
9013 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
9014 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
9015 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
9016 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
9017 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
9018 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
9019 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
9020 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
9021 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
9022 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
9023 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
9024 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
9025 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
9026 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
9027 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
9028
9029 18 19 20 21 22 23
9030 -1.04736 -0.61309 -0.18104 0.52659 1.06260 0.80332
9031 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
9032 -------- -------- -------- -------- -------- --------
9033 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
9034 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
9035 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
9036 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
9037 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
9038 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
9039 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
9040 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
9041 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
9042 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
9043 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
9044 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
9045 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
9046 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
9047 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
9048 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
9049 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
9050
9051 24 25 26 27 28 29
9052 1.87559 0.05995 0.15984 0.22547 0.27501 0.29593
9053 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
9054 -------- -------- -------- -------- -------- --------
9055 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
9056 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
9057 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
9058 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
9059 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
9060 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
9061 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
9062 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
9063 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
9064 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
9065 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
9066 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
9067 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
9068 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
9069 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
9070 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
9071 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
9072 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
9073 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
9074 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
9075 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
9076 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
9077 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
9078 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
9079 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
9080 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
9081
9082
9083-------------------------------------------------------------
9084 Forming the transition density ... done in 0.000390 sec
9085-------------------------------------------------------------
9086
9087
9088
9089==========================================
9090CASSCF UV, CD spectra and dipole moments
9091==========================================
9092-------------------
9093ABSORPTION SPECTRUM
9094-------------------
9095
9096Center of mass = ( -0.0000, 0.0000, -0.0000)
9097Nuclear contribution to the dipole moment = -1.798466, -1.049261, 0.000002 au
9098
9099Calculating the Dipole integrals ... done
9100Transforming integrals ... done
9101Calculating the Linear Momentum integrals ... done
9102Transforming integrals ... done
9103Calculating the Angular Momentum integrals ... done
9104Transforming integrals ... done
9105
9106------------------------------------------------------------------------------
9107 DIPOLE MOMENTS
9108------------------------------------------------------------------------------
9109 Root Block TX TY TZ |T|
9110 (Debye) (Debye) (Debye) (Debye)
9111------------------------------------------------------------------------------
9112 0 0 -0.10015 -0.05679 -0.00006 0.11513
9113
9114--------------
9115CASSCF TIMINGS
9116--------------
9117
9118Total time ... 12.9 sec
9119Sum of individual times ... 12.7 sec ( 98.9%)
9120
9121Calculation of AO operators
9122 F(Core) operator ... 2.6 sec ( 19.9%)
9123 G(Act) operator ... 2.5 sec ( 19.7%)
9124 J(AO) operators ... 0.0 sec ( 0.0%)
9125Calculation of MO transformed quantities
9126 J(MO) operators ... 7.3 sec ( 57.0%)
9127 (pq|rs) integrals ... 0.0 sec ( 0.0%)
9128 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
9129Configuration interaction steps
9130 CI-setup phase ... 0.0 sec ( 0.1%)
9131 CI-solution phase ... 0.3 sec ( 2.0%)
9132 Generation of densities ... 0.0 sec ( 0.1%)
9133Orbital improvement steps
9134 Orbital gradient ... 0.0 sec ( 0.0%)
9135 O(1) converger ... 0.0 sec ( 0.0%)
9136Properties ... 0.0 sec ( 0.0%)
9137 SOC integral calculation ... 0.0 sec ( 0.0%)
9138 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
9139 SOC RMEs ... 0.0 sec ( 0.0%)
9140
9141Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
9142
9143------------------------- --------------------
9144FINAL SINGLE POINT ENERGY -529.225958744609
9145------------------------- --------------------
9146
9147
9148
9149 ************************************************************
9150 * Program running with 4 parallel MPI-processes *
9151 * working on a common directory *
9152 ************************************************************
9153------------------------------------------------------------------------------
9154 ORCA SCF GRADIENT CALCULATION
9155------------------------------------------------------------------------------
9156
9157Gradient of the Hartree-Fock SCF energy:
9158Hartree-Fock type ... CASSCF
9159Number of electrons in CAS ... 7
9160Number of orbitals in CAS ... 8
9161File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
9162Number of operators ... 1
9163Number of atoms ... 6
9164Basis set dimensions ... 159
9165Integral neglect threshold ... 1.0e-13
9166Integral primitive cutoff ... 1.0e-14
9167SHARK Integral package ... ON
9168
9169Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
9170HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
9171Two-Electron gradient (SHARK) ... done ( 6.4 sec)
9172
9173------------------
9174CARTESIAN GRADIENT
9175------------------
9176
9177 1 C : 0.000030090 -0.000063102 -0.000004684
9178 2 C : 0.000023074 -0.000039042 -0.000005309
9179 3 C : -0.000036443 0.000077934 0.000014748
9180 4 P : -0.000005549 0.000009831 -0.000003436
9181 5 O : -0.000011171 0.000014380 -0.000001320
9182 6 - : 0.000000000 0.000000000 0.000000000
9183
9184Difference to translation invariance:
9185 : -0.0000000000 0.0000000000 0.0000000000
9186
9187Difference to rotation invariance:
9188 : 0.0000170105 -0.0000291850 0.0003516580
9189
9190Norm of the cartesian gradient ... 0.0001228255
9191RMS gradient ... 0.0000289502
9192MAX gradient ... 0.0000779345
9193
9194-------
9195TIMINGS
9196-------
9197
9198Total SCF gradient time ... 6.523 sec
9199
9200One electron gradient .... 0.019 sec ( 0.3%)
9201Two electron gradient .... 6.408 sec ( 98.2%)
9202
9203Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
9204------------------------------------------------------------------------------
9205 ORCA GEOMETRY RELAXATION STEP
9206------------------------------------------------------------------------------
9207
9208Reading the OPT-File ....done
9209Number of atoms .... 6
9210Number of degrees of freedom .... 18
9211Current Energy .... -529.225958745 Eh
9212Current gradient norm .... 0.000122825 Eh/bohr
9213# of structures/gradients available .... 8
9214# of structures/gradients to be used .... 8
9215First structure used .... 0
9216Maximum allowed component of the step .... 0.300
9217Transforming the gradients ....done
9218Building the approximate hessian ....(BFGS)done
9219Eigenvalues of the approximate hessian:
9220 0.287159 0.703130 1.450985 3.672021 4.887675 7.186790
9221 7.946684 10.191475 13.373814 14.478360 28.922904 41.866282
9222 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
9223
9224computing the step ....done
9225
9226The length of the step is .... 0.000279
9227Storing new coordinates ....done
9228The predicted energy change is .... -0.000000012
9229Previously predicted energy change .... -0.000000004
9230Actually observed energy change .... -0.000000002
9231Ratio of predicted to observed change .... 0.562228096
9232
9233 .--------------------.
9234 ----------------------|Geometry convergence|-------------------------
9235 Item value Tolerance Converged
9236 ---------------------------------------------------------------------
9237 Energy change -0.0000000023 0.0000000100 YES
9238 RMS gradient 0.0000289502 0.0000080000 NO
9239 MAX gradient 0.0000779345 0.0000300000 NO
9240 RMS step 0.0000657788 0.0001000000 YES
9241 MAX step 0.0001633631 0.0002000000 YES
9242 -------------------------------------------------------------------------
9243
9244The optimization has not yet converged - more geometry cycles are needed
9245
9246
9247 *************************************************************
9248 * GEOMETRY OPTIMIZATION CYCLE 9 *
9249 *************************************************************
9250---------------------------------
9251CARTESIAN COORDINATES (ANGSTROEM)
9252---------------------------------
9253 C -1.630401 -0.950883 0.000001
9254 C -0.524186 -0.307478 0.000000
9255 C 0.565091 0.328727 -0.000001
9256 P 1.969488 1.149047 0.000000
9257 O -2.619627 -1.526647 -0.000000
9258 - 0.001524 -0.037475 -0.006588
9259
9260----------------------------
9261CARTESIAN COORDINATES (A.U.)
9262----------------------------
9263 NO LB ZA FRAG MASS X Y Z
9264 0 C 6.0000 0 12.011 -3.081012 -1.796908 0.000002
9265 1 C 6.0000 0 12.011 -0.990568 -0.581050 0.000000
9266 2 C 6.0000 0 12.011 1.067868 0.621204 -0.000001
9267 3 P 15.0000 0 30.974 3.721793 2.171385 0.000000
9268 4 O 8.0000 0 15.999 -4.950378 -2.884944 -0.000001
9269 5 - 0.0000 0 0.000 0.002880 -0.070817 -0.012449
9270
9271--------------------------------
9272INTERNAL COORDINATES (ANGSTROEM)
9273--------------------------------
9274 C 0 0 0 0.000000000000 0.00000000 0.00000000
9275 C 1 0 0 1.279719349300 0.00000000 0.00000000
9276 C 2 1 0 1.261460264863 179.89587592 0.00000000
9277 P 3 2 1 1.626424302628 179.99799486 1.68522314
9278 O 1 2 3 1.144583854001 179.98254379 179.69532556
9279 - 2 1 5 0.591029871960 176.93431418 11.72116418
9280
9281---------------------------
9282INTERNAL COORDINATES (A.U.)
9283---------------------------
9284 C 0 0 0 0.000000000000 0.00000000 0.00000000
9285 C 1 0 0 2.418319098457 0.00000000 0.00000000
9286 C 2 1 0 2.383814429414 179.89587592 0.00000000
9287 P 3 2 1 3.073496509521 179.99799486 1.68522314
9288 O 1 2 3 2.162950021371 179.98254379 179.69532556
9289 - 2 1 5 1.116884594971 176.93431418 11.72116418
9290
9291
9292
9293 ************************************************************
9294 * Program running with 4 parallel MPI-processes *
9295 * working on a common directory *
9296 ************************************************************
9297------------------------------------------------------------------------------
9298 ___
9299 / \ - P O W E R E D B Y -
9300 / \
9301 | | | _ _ __ _____ __ __
9302 | | | | | | | / \ | _ \ | | / |
9303 \ \/ | | | | / \ | | | | | | / /
9304 / \ \ | |__| | / /\ \ | |_| | | |/ /
9305 | | | | __ | / /__\ \ | / | \
9306 | | | | | | | | __ | | \ | |\ \
9307 \ / | | | | | | | | | |\ \ | | \ \
9308 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
9309
9310 - O R C A' S B I G F R I E N D -
9311 &
9312 - I N T E G R A L F E E D E R -
9313
9314 v1 FN, 2020, v2 2021
9315------------------------------------------------------------------------------
9316
9317
9318Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
9319----------------------
9320SHARK INTEGRAL PACKAGE
9321----------------------
9322
9323Number of atoms ... 6
9324Number of basis functions ... 208
9325Number of shells ... 92
9326Maximum angular momentum ... 3
9327Integral batch strategy ... SHARK/LIBINT Hybrid
9328RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
9329Printlevel ... 1
9330Contraction scheme used ... PARTIAL GENERAL contraction
9331Coulomb Range Separation ... NOT USED
9332Exchange Range Separation ... NOT USED
9333Finite Nucleus Model ... NOT USED
9334Auxiliary Coulomb fitting basis ... NOT available
9335Auxiliary J/K fitting basis ... NOT available
9336Auxiliary Correlation fitting basis ... NOT available
9337Auxiliary 'external' fitting basis ... NOT available
9338Integral threshold ... 1.000000e-13
9339Primitive cut-off ... 1.000000e-14
9340Primitive pair pre-selection threshold ... 1.000000e-14
9341
9342Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
9343Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
9344Organizing shell pair data ... done ( 0.0 sec)
9345Shell pair information
9346Total number of shell pairs ... 4278
9347Shell pairs after pre-screening ... 3158
9348Total number of primitive shell pairs ... 5062
9349Primitive shell pairs kept ... 3651
9350 la=0 lb=0: 888 shell pairs
9351 la=1 lb=0: 893 shell pairs
9352 la=1 lb=1: 207 shell pairs
9353 la=2 lb=0: 507 shell pairs
9354 la=2 lb=1: 207 shell pairs
9355 la=2 lb=2: 62 shell pairs
9356 la=3 lb=0: 233 shell pairs
9357 la=3 lb=1: 93 shell pairs
9358 la=3 lb=2: 53 shell pairs
9359 la=3 lb=3: 15 shell pairs
9360
9361Calculating one electron integrals ... done ( 0.0 sec)
9362Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201566942641 Eh
9363
9364SHARK setup successfully completed in 0.2 seconds
9365
9366Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
9367
9368
9369 ************************************************************
9370 * Program running with 4 parallel MPI-processes *
9371 * working on a common directory *
9372 ************************************************************
9373
9374Diagonalization of the overlap matrix:
9375Smallest eigenvalue ... 1.783e-05
9376Time for diagonalization ... 0.004 sec
9377Threshold for overlap eigenvalues ... 1.000e-08
9378Number of eigenvalues below threshold ... 0
9379Time for construction of square roots ... 0.002 sec
9380Total time needed ... 0.006 sec
9381
9382
9383
9384 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
9385
9386
9387
9388 ************************************************************
9389 * Program running with 4 parallel MPI-processes *
9390 * working on a common directory *
9391 ************************************************************
9392-------------------------------------------------------------------------------
9393 ORCA-CASSCF
9394-------------------------------------------------------------------------------
9395
9396Setting up the integral package ... done
9397Building the CAS space ... done (1016 configurations for Mult=2)
9398----------------
9399GENERAL CI SETUP
9400----------------
9401
9402Checking configurations ... done
9403Determining NSOMO,NDOMO and NVMO ... done
9404Building up the tree ... done
9405Building N-1 electron tree ... done
9406Building RI configuration space ... done
9407Analyzing the RI configuration space ... done
9408Determining NDOMO,NSOMO,NVMO for RI space ... done
9409Determination of address arrays ... done
9410Looking for max. no of open shells ... done
9411Setting up coupling coefficient container ... Memory for address arrays ... done
9412Make address arrays ... done
9413Memory for buffers ... done
9414Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
9415Trivial cases - DOMO's ... done ( 0.0 MB)
9416Number of open shells ... 1
9417domo->virtual excitations ... done ( 0.0 MB)
9418domo->somo excitations ... done ( 0.0 MB)
9419somo->virtual excitations ... done ( 0.0 MB)
9420somo->somo excitations ... done ( 0.0 MB)
9421Number of open shells ... 3
9422domo->virtual excitations ... done ( 0.0 MB)
9423domo->somo excitations ... done ( 0.0 MB)
9424somo->virtual excitations ... done ( 0.0 MB)
9425somo->somo excitations ... done ( 0.0 MB)
9426Number of open shells ... 5
9427domo->virtual excitations ... done ( 0.0 MB)
9428domo->somo excitations ... done ( 0.0 MB)
9429somo->virtual excitations ... done ( 0.0 MB)
9430somo->somo excitations ... done ( 0.0 MB)
9431Number of open shells ... 7
9432domo->virtual excitations ... done ( 0.1 MB)
9433domo->somo excitations ... done ( 0.1 MB)
9434somo->virtual excitations ... done ( 0.1 MB)
9435somo->somo excitations ... done ( 0.1 MB)
9436Coupling container construction done
9437done
9438Now recording sub-block dimensions ... done
9439Memory used for TGeneralCI arrays = 0.7 MB
9440 Original space = 0.0
9441 RI space = 0.0
9442 Address arrays = 0.1
9443 Coupling coeffs = 0.5
9444Multiplicity ... 2
9445# of electrons ... 7
9446# of orbitals ... 8
9447# of roots requested ... 1
9448Configuration space:
9449# of configurations ... 1016
9450# of CSF's ... 2352
9451# of rejected configurations ... 0
9452Min. # of SOMOs ... 1
9453Max. # of SOMOs ... 7
9454Max. # of DOMOs ... 3
9455Max. # of VMOs ... 4
9456RI Configuration space:
9457# of configurations ... 1016
9458# of CSF's ... 2352
9459# of rejected configurations ... 0
9460Min. # of SOMOs ... 0
9461Max. # of SOMOs ... 7
9462Max. # of DOMOs ... 3
9463Max. # of VMOs ... 4
9464(N-1) Electron Configuration space:
9465# of configurations ... 784
9466CSF dimensions:
9467 1 SOMOs give 1 CSFs
9468 3 SOMOs give 2 CSFs
9469 5 SOMOs give 5 CSFs
9470 7 SOMOs give 14 CSFs
9471
9472
9473SYSTEM-SPECIFIC SETTINGS:
9474Number of active electrons ... 7
9475Number of active orbitals ... 8
9476Total number of electrons ... 41
9477Total number of orbitals ... 159
9478
9479Determined orbital ranges:
9480 Internal 0 - 16 ( 17 orbitals)
9481 Active 17 - 24 ( 8 orbitals)
9482 External 25 - 158 ( 134 orbitals)
9483Number of rotation parameters ... 3486
9484
9485CI-STEP:
9486CI strategy ... General CI
9487Number of multiplicity blocks ... 1
9488BLOCK 1 WEIGHT= 1.0000
9489 Multiplicity ... 2
9490 #(Configurations) ... 1016
9491 #(CSFs) ... 2352
9492 #(Roots) ... 1
9493 ROOT=0 WEIGHT= 1.000000
9494
9495 PrintLevel ... 1
9496 N(GuessMat) ... 512
9497 MaxDim(CI) ... 10
9498 MaxIter(CI) ... 64
9499 Energy Tolerance CI ... 1.00e-08
9500 Residual Tolerance CI ... 1.00e-08
9501 Shift(CI) ... 1.00e-04
9502
9503INTEGRAL-TRANSFORMATION-STEP:
9504 Algorithm ... EXACT
9505
9506ORBITAL-IMPROVEMENT-STEP:
9507 Algorithm ... SuperCI(PT)
9508 Default Parametrization ... CAYLEY
9509 Act-Act rotations ... depends on algorithm used
9510
9511 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
9512 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
9513
9514 MaxRot ... 2.00e-01
9515 Max. no of vectors (DIIS) ... 15
9516 DThresh (cut-off) metric ... 1.00e-06
9517 Switch step at gradient ... 3.00e-02
9518 Switch step at iteration ... 50
9519 Switch step to ... SuperCI(PT)
9520
9521SCF-SETTINGS:
9522 Incremental ... on
9523 RIJCOSX approximation ... off
9524 RI-JK approximation ... off
9525 AO integral handling ... DIRECT
9526 Integral Neglect Thresh ... 1.00e-13
9527 Primitive cutoff TCut ... 1.00e-14
9528 Energy convergence tolerance ... 1.00e-07
9529 Orbital gradient convergence ... 1.00e-05
9530 Max. number of iterations ... 75
9531
9532
9533FINAL ORBITALS:
9534 Active Orbitals ... natural
9535 Internal Orbitals ... canonical
9536 External Orbitals ... canonical
9537
9538------------------
9539CAS-SCF ITERATIONS
9540------------------
9541
9542
9543MACRO-ITERATION 1:
9544 --- Inactive Energy E0 = -516.90642010 Eh
9545CI-ITERATION 0:
9546 -529.220217570 0.026898821552 ( 0.00)
9547CI-ITERATION 1:
9548 -529.225916930 0.000186420539 ( 0.00)
9549CI-ITERATION 2:
9550 -529.225957758 0.000003045588 ( 0.00)
9551CI-ITERATION 3:
9552 -529.225958403 0.000000033579 ( 0.00)
9553CI-ITERATION 4:
9554 -529.225958410 0.000000000218 ( 0.00)
9555 CI-PROBLEM SOLVED
9556 DENSITIES MADE
9557
9558 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
9559
9560BLOCK 1 MULT= 2 NROOTS= 1
9561ROOT 0: E= -529.2259584099 Eh
9562 0.97333 [ 0]: 22210000
9563 0.00897 [ 24]: 22012000
9564 0.00804 [ 70]: 21111100
9565 0.00438 [ 634]: 02210020
9566 0.00336 [ 148]: 20210200
9567
9568 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
9569
9570 E(CAS)= -529.225958410 Eh DE= 0.000000e+00
9571 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
9572 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
9573 ||g|| = 2.999871e-03 Max(G)= -2.146579e-03 Rot=24,14
9574 --- Orbital Update [SuperCI(PT)]
9575 --- Canonicalize Internal Space
9576 --- Canonicalize External Space
9577 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000433143 Max(X)(24,14) = -0.000227054
9578 --- SFit(Active Orbitals)
9579
9580MACRO-ITERATION 2:
9581 --- Inactive Energy E0 = -516.90642084 Eh
9582CI-ITERATION 0:
9583 -529.220217887 0.026898523537 ( 0.00)
9584CI-ITERATION 1:
9585 -529.225917189 0.000186419639 ( 0.00)
9586CI-ITERATION 2:
9587 -529.225958017 0.000003045576 ( 0.00)
9588CI-ITERATION 3:
9589 -529.225958662 0.000000033579 ( 0.00)
9590CI-ITERATION 4:
9591 -529.225958669 0.000000000218 ( 0.00)
9592 CI-PROBLEM SOLVED
9593 DENSITIES MADE
9594 E(CAS)= -529.225958669 Eh DE= -2.588650e-07
9595 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
9596 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
9597 ||g|| = 1.541781e-03 Max(G)= 7.066743e-04 Rot=149,14
9598 --- Orbital Update [SuperCI(PT)]
9599 --- Canonicalize Internal Space
9600 --- Canonicalize External Space
9601 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000227492 Max(X)(18,13) = 0.000076796
9602 --- SFit(Active Orbitals)
9603
9604MACRO-ITERATION 3:
9605 --- Inactive Energy E0 = -516.90642109 Eh
9606CI-ITERATION 0:
9607 -529.220217952 0.026898506657 ( 0.00)
9608CI-ITERATION 1:
9609 -529.225917252 0.000186419733 ( 0.00)
9610CI-ITERATION 2:
9611 -529.225958080 0.000003045572 ( 0.00)
9612CI-ITERATION 3:
9613 -529.225958725 0.000000033579 ( 0.00)
9614CI-ITERATION 4:
9615 -529.225958732 0.000000000218 ( 0.00)
9616 CI-PROBLEM SOLVED
9617 DENSITIES MADE
9618 E(CAS)= -529.225958732 Eh DE= -6.348841e-08
9619 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
9620 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
9621 ||g|| = 3.845901e-04 Max(G)= -3.441139e-04 Rot=24,14
9622 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
9623 --- FINALIZING ORBITALS ---
9624 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
9625 --- Forming Natural Orbitals
9626 --- Canonicalize Internal Space
9627 --- Canonicalize External Space
9628
9629MACRO-ITERATION 4:
9630 --- Inactive Energy E0 = -516.90642109 Eh
9631 --- All densities will be recomputed
9632CI-ITERATION 0:
9633 -529.220217952 0.026898508586 ( 0.00)
9634CI-ITERATION 1:
9635 -529.225917252 0.000186419570 ( 0.00)
9636CI-ITERATION 2:
9637 -529.225958080 0.000003045572 ( 0.00)
9638CI-ITERATION 3:
9639 -529.225958725 0.000000033579 ( 0.00)
9640CI-ITERATION 4:
9641 -529.225958732 0.000000000218 ( 0.00)
9642 CI-PROBLEM SOLVED
9643 DENSITIES MADE
9644 E(CAS)= -529.225958732 Eh DE= 1.250555e-12
9645 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
9646 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
9647 ||g|| = 3.845901e-04 Max(G)= -3.441132e-04 Rot=24,14
9648--------------
9649CASSCF RESULTS
9650--------------
9651
9652Final CASSCF energy : -529.225958732 Eh -14400.9705 eV
9653
9654
9655---------------------------------------------
9656CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
9657---------------------------------------------
9658
9659ROOT 0: E= -529.2259587323 Eh
9660 0.97333 [ 0]: 22210000
9661 0.00897 [ 24]: 22012000
9662 0.00804 [ 70]: 21111100
9663 0.00438 [ 634]: 02210020
9664 0.00336 [ 148]: 20210200
9665
9666
9667--------------
9668DENSITY MATRIX
9669--------------
9670
9671 0 1 2 3 4 5
9672 0 1.990732 -0.000000 0.000000 -0.000000 -0.000000 0.000000
9673 1 -0.000000 1.982844 -0.000000 -0.000000 0.000000 0.000000
9674 2 0.000000 -0.000000 1.972854 0.000000 0.000000 -0.000000
9675 3 -0.000000 -0.000000 0.000000 1.000000 0.000000 0.000000
9676 4 -0.000000 0.000000 0.000000 0.000000 0.026728 -0.000000
9677 5 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.015525
9678 6 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
9679 7 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
9680 6 7
9681 0 -0.000000 -0.000000
9682 1 0.000000 -0.000000
9683 2 -0.000000 0.000000
9684 3 0.000000 0.000000
9685 4 -0.000000 0.000000
9686 5 -0.000000 -0.000000
9687 6 0.009268 -0.000000
9688 7 -0.000000 0.002049
9689Trace of the electron density: 7.000000
9690Extracting Spin-Density from 2-RDM (MULT=2) ... done
9691
9692-------------------
9693SPIN-DENSITY MATRIX
9694-------------------
9695
9696 0 1 2 3 4 5
9697 0 0.000193 0.000004 0.000000 -0.000008 0.000003 0.000238
9698 1 0.000004 -0.000003 0.000000 -0.000003 0.000000 0.000044
9699 2 0.000000 0.000000 -0.000001 -0.000000 0.000041 -0.000000
9700 3 -0.000008 -0.000003 -0.000000 0.999613 0.000000 -0.000005
9701 4 0.000003 0.000000 0.000041 0.000000 0.000001 0.000000
9702 5 0.000238 0.000044 -0.000000 -0.000005 0.000000 0.000003
9703 6 -0.014805 -0.000342 -0.000001 -0.000004 -0.000000 -0.000001
9704 7 -0.000010 0.000252 0.000000 0.000000 0.000000 -0.000000
9705 6 7
9706 0 -0.014805 -0.000010
9707 1 -0.000342 0.000252
9708 2 -0.000001 0.000000
9709 3 -0.000004 0.000000
9710 4 -0.000000 0.000000
9711 5 -0.000001 -0.000000
9712 6 0.000194 -0.000001
9713 7 -0.000001 0.000000
9714Trace of the spin density: 1.000000
9715
9716-----------------
9717ENERGY COMPONENTS
9718-----------------
9719
9720One electron energy : -1017.026740759 Eh -27674.7046 eV
9721Two electron energy : 341.599215084 Eh 9295.3872 eV
9722Nuclear repulsion energy : 146.201566943 Eh 3978.3469 eV
9723 ----------------
9724 -529.225958732
9725
9726Kinetic energy : 529.180279545 Eh 14399.7275 eV
9727Potential energy : -1058.406238278 Eh -28800.6979 eV
9728Virial ratio : -2.000086321
9729 ----------------
9730 -529.225958732
9731
9732Core energy : -516.906421087 Eh -14065.7388 eV
9733
9734
9735----------------------------
9736LOEWDIN REDUCED ACTIVE MOs
9737----------------------------
9738
9739 12 13 14 15 16 17
9740 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
9741 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
9742 -------- -------- -------- -------- -------- --------
9743 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
9744 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
9745 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
9746 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
9747 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
9748 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
9749 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
9750 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
9751 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
9752 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
9753 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
9754 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
9755 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
9756 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
9757 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
9758
9759 18 19 20 21 22 23
9760 -1.04736 -0.61309 -0.18104 0.52659 1.06260 0.80333
9761 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
9762 -------- -------- -------- -------- -------- --------
9763 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
9764 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
9765 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
9766 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
9767 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
9768 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
9769 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
9770 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
9771 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
9772 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
9773 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
9774 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
9775 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
9776 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
9777 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
9778 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
9779 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
9780
9781 24 25 26 27 28 29
9782 1.87560 0.05995 0.15985 0.22547 0.27501 0.29593
9783 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
9784 -------- -------- -------- -------- -------- --------
9785 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
9786 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
9787 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
9788 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
9789 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
9790 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
9791 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
9792 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
9793 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
9794 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
9795 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
9796 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
9797 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
9798 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
9799 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
9800 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
9801 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
9802 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
9803 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
9804 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
9805 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
9806 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
9807 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
9808 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
9809 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
9810 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
9811
9812
9813-------------------------------------------------------------
9814 Forming the transition density ... done in 0.000394 sec
9815-------------------------------------------------------------
9816
9817
9818
9819==========================================
9820CASSCF UV, CD spectra and dipole moments
9821==========================================
9822-------------------
9823ABSORPTION SPECTRUM
9824-------------------
9825
9826Center of mass = ( 0.0000, -0.0000, 0.0000)
9827Nuclear contribution to the dipole moment = -1.798467, -1.049245, -0.000000 au
9828
9829Calculating the Dipole integrals ... done
9830Transforming integrals ... done
9831Calculating the Linear Momentum integrals ... done
9832Transforming integrals ... done
9833Calculating the Angular Momentum integrals ... done
9834Transforming integrals ... done
9835
9836------------------------------------------------------------------------------
9837 DIPOLE MOMENTS
9838------------------------------------------------------------------------------
9839 Root Block TX TY TZ |T|
9840 (Debye) (Debye) (Debye) (Debye)
9841------------------------------------------------------------------------------
9842 0 0 -0.10020 -0.05668 -0.00008 0.11512
9843
9844--------------
9845CASSCF TIMINGS
9846--------------
9847
9848Total time ... 17.1 sec
9849Sum of individual times ... 16.9 sec ( 99.1%)
9850
9851Calculation of AO operators
9852 F(Core) operator ... 3.4 sec ( 19.9%)
9853 G(Act) operator ... 3.4 sec ( 19.8%)
9854 J(AO) operators ... 0.0 sec ( 0.0%)
9855Calculation of MO transformed quantities
9856 J(MO) operators ... 9.8 sec ( 57.1%)
9857 (pq|rs) integrals ... 0.0 sec ( 0.0%)
9858 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
9859Configuration interaction steps
9860 CI-setup phase ... 0.0 sec ( 0.0%)
9861 CI-solution phase ... 0.4 sec ( 2.1%)
9862 Generation of densities ... 0.0 sec ( 0.1%)
9863Orbital improvement steps
9864 Orbital gradient ... 0.0 sec ( 0.0%)
9865 O(1) converger ... 0.0 sec ( 0.1%)
9866Properties ... 0.0 sec ( 0.0%)
9867 SOC integral calculation ... 0.0 sec ( 0.0%)
9868 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
9869 SOC RMEs ... 0.0 sec ( 0.0%)
9870
9871Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
9872
9873------------------------- --------------------
9874FINAL SINGLE POINT ENERGY -529.225958732282
9875------------------------- --------------------
9876
9877
9878
9879 ************************************************************
9880 * Program running with 4 parallel MPI-processes *
9881 * working on a common directory *
9882 ************************************************************
9883------------------------------------------------------------------------------
9884 ORCA SCF GRADIENT CALCULATION
9885------------------------------------------------------------------------------
9886
9887Gradient of the Hartree-Fock SCF energy:
9888Hartree-Fock type ... CASSCF
9889Number of electrons in CAS ... 7
9890Number of orbitals in CAS ... 8
9891File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
9892Number of operators ... 1
9893Number of atoms ... 6
9894Basis set dimensions ... 159
9895Integral neglect threshold ... 1.0e-13
9896Integral primitive cutoff ... 1.0e-14
9897SHARK Integral package ... ON
9898
9899Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
9900HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
9901Two-Electron gradient (SHARK) ... done ( 6.4 sec)
9902
9903------------------
9904CARTESIAN GRADIENT
9905------------------
9906
9907 1 C : -0.000034671 0.000102519 0.000008250
9908 2 C : -0.000079595 0.000142988 0.000014511
9909 3 C : 0.000096206 -0.000209977 -0.000014630
9910 4 P : 0.000008462 -0.000016393 -0.000004849
9911 5 O : 0.000009599 -0.000019137 -0.000003282
9912 6 - : 0.000000000 0.000000000 0.000000000
9913
9914Difference to translation invariance:
9915 : 0.0000000000 -0.0000000000 -0.0000000000
9916
9917Difference to rotation invariance:
9918 : -0.0000334062 0.0000572165 -0.0008070022
9919
9920Norm of the cartesian gradient ... 0.0003052289
9921RMS gradient ... 0.0000719431
9922MAX gradient ... 0.0002099767
9923
9924-------
9925TIMINGS
9926-------
9927
9928Total SCF gradient time ... 6.505 sec
9929
9930One electron gradient .... 0.018 sec ( 0.3%)
9931Two electron gradient .... 6.397 sec ( 98.4%)
9932
9933Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
9934------------------------------------------------------------------------------
9935 ORCA GEOMETRY RELAXATION STEP
9936------------------------------------------------------------------------------
9937
9938Reading the OPT-File ....done
9939Number of atoms .... 6
9940Number of degrees of freedom .... 18
9941Current Energy .... -529.225958732 Eh
9942Current gradient norm .... 0.000305229 Eh/bohr
9943# of structures/gradients available .... 9
9944# of structures/gradients to be used .... 9
9945First structure used .... 0
9946Maximum allowed component of the step .... 0.300
9947Transforming the gradients ....done
9948Building the approximate hessian ....(BFGS)done
9949Eigenvalues of the approximate hessian:
9950 0.694256 0.819462 1.458338 4.543693 4.853834 7.139494
9951 7.850896 10.339866 13.436963 14.548543 28.919360 41.795138
9952 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
9953
9954computing the step ....done
9955
9956The length of the step is .... 0.000198
9957Storing new coordinates ....done
9958The predicted energy change is .... -0.000000021
9959Previously predicted energy change .... -0.000000012
9960Actually observed energy change .... 0.000000012
9961Ratio of predicted to observed change .... -1.022559115
9962
9963 .--------------------.
9964 ----------------------|Geometry convergence|-------------------------
9965 Item value Tolerance Converged
9966 ---------------------------------------------------------------------
9967 Energy change 0.0000000123 0.0000000100 NO
9968 RMS gradient 0.0000719431 0.0000080000 NO
9969 MAX gradient 0.0002099767 0.0000300000 NO
9970 RMS step 0.0000466984 0.0001000000 YES
9971 MAX step 0.0001170917 0.0002000000 YES
9972 -------------------------------------------------------------------------
9973
9974The optimization has not yet converged - more geometry cycles are needed
9975
9976
9977 *************************************************************
9978 * GEOMETRY OPTIMIZATION CYCLE 10 *
9979 *************************************************************
9980---------------------------------
9981CARTESIAN COORDINATES (ANGSTROEM)
9982---------------------------------
9983 C -1.630389 -0.950918 0.000001
9984 C -0.524150 -0.307540 -0.000003
9985 C 0.565085 0.328749 0.000005
9986 P 1.969486 1.149064 -0.000001
9987 O -2.619660 -1.526605 -0.000000
9988 - 0.001542 -0.037496 -0.006587
9989
9990----------------------------
9991CARTESIAN COORDINATES (A.U.)
9992----------------------------
9993 NO LB ZA FRAG MASS X Y Z
9994 0 C 6.0000 0 12.011 -3.080989 -1.796975 0.000001
9995 1 C 6.0000 0 12.011 -0.990499 -0.581167 -0.000006
9996 2 C 6.0000 0 12.011 1.067856 0.621246 0.000010
9997 3 P 15.0000 0 30.974 3.721789 2.171416 -0.000003
9998 4 O 8.0000 0 15.999 -4.950440 -2.884866 -0.000001
9999 5 - 0.0000 0 0.000 0.002913 -0.070857 -0.012447
10000
10001--------------------------------
10002INTERNAL COORDINATES (ANGSTROEM)
10003--------------------------------
10004 C 0 0 0 0.000000000000 0.00000000 0.00000000
10005 C 1 0 0 1.279726884982 0.00000000 0.00000000
10006 C 2 1 0 1.261465952759 179.89000954 0.00000000
10007 P 3 2 1 1.626424777694 179.99740770 193.51367188
10008 O 1 2 3 1.144584051971 179.98541660 179.39749650
10009 - 2 1 5 0.591031837681 176.94022778 11.14535834
10010
10011---------------------------
10012INTERNAL COORDINATES (A.U.)
10013---------------------------
10014 C 0 0 0 0.000000000000 0.00000000 0.00000000
10015 C 1 0 0 2.418333338832 0.00000000 0.00000000
10016 C 2 1 0 2.383825177980 179.89000954 0.00000000
10017 P 3 2 1 3.073497407265 179.99740770 193.51367188
10018 O 1 2 3 2.162950395479 179.98541660 179.39749650
10019 - 2 1 5 1.116888309646 176.94022778 11.14535834
10020
10021
10022
10023 ************************************************************
10024 * Program running with 4 parallel MPI-processes *
10025 * working on a common directory *
10026 ************************************************************
10027------------------------------------------------------------------------------
10028 ___
10029 / \ - P O W E R E D B Y -
10030 / \
10031 | | | _ _ __ _____ __ __
10032 | | | | | | | / \ | _ \ | | / |
10033 \ \/ | | | | / \ | | | | | | / /
10034 / \ \ | |__| | / /\ \ | |_| | | |/ /
10035 | | | | __ | / /__\ \ | / | \
10036 | | | | | | | | __ | | \ | |\ \
10037 \ / | | | | | | | | | |\ \ | | \ \
10038 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
10039
10040 - O R C A' S B I G F R I E N D -
10041 &
10042 - I N T E G R A L F E E D E R -
10043
10044 v1 FN, 2020, v2 2021
10045------------------------------------------------------------------------------
10046
10047
10048Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
10049----------------------
10050SHARK INTEGRAL PACKAGE
10051----------------------
10052
10053Number of atoms ... 6
10054Number of basis functions ... 208
10055Number of shells ... 92
10056Maximum angular momentum ... 3
10057Integral batch strategy ... SHARK/LIBINT Hybrid
10058RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
10059Printlevel ... 1
10060Contraction scheme used ... PARTIAL GENERAL contraction
10061Coulomb Range Separation ... NOT USED
10062Exchange Range Separation ... NOT USED
10063Finite Nucleus Model ... NOT USED
10064Auxiliary Coulomb fitting basis ... NOT available
10065Auxiliary J/K fitting basis ... NOT available
10066Auxiliary Correlation fitting basis ... NOT available
10067Auxiliary 'external' fitting basis ... NOT available
10068Integral threshold ... 1.000000e-13
10069Primitive cut-off ... 1.000000e-14
10070Primitive pair pre-selection threshold ... 1.000000e-14
10071
10072Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
10073Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
10074Organizing shell pair data ... done ( 0.0 sec)
10075Shell pair information
10076Total number of shell pairs ... 4278
10077Shell pairs after pre-screening ... 3158
10078Total number of primitive shell pairs ... 5062
10079Primitive shell pairs kept ... 3651
10080 la=0 lb=0: 888 shell pairs
10081 la=1 lb=0: 893 shell pairs
10082 la=1 lb=1: 207 shell pairs
10083 la=2 lb=0: 507 shell pairs
10084 la=2 lb=1: 207 shell pairs
10085 la=2 lb=2: 62 shell pairs
10086 la=3 lb=0: 233 shell pairs
10087 la=3 lb=1: 93 shell pairs
10088 la=3 lb=2: 53 shell pairs
10089 la=3 lb=3: 15 shell pairs
10090
10091Calculating one electron integrals ... done ( 0.0 sec)
10092Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201198554960 Eh
10093
10094SHARK setup successfully completed in 0.2 seconds
10095
10096Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
10097
10098
10099 ************************************************************
10100 * Program running with 4 parallel MPI-processes *
10101 * working on a common directory *
10102 ************************************************************
10103
10104Diagonalization of the overlap matrix:
10105Smallest eigenvalue ... 1.783e-05
10106Time for diagonalization ... 0.005 sec
10107Threshold for overlap eigenvalues ... 1.000e-08
10108Number of eigenvalues below threshold ... 0
10109Time for construction of square roots ... 0.002 sec
10110Total time needed ... 0.007 sec
10111
10112
10113
10114 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
10115
10116
10117
10118 ************************************************************
10119 * Program running with 4 parallel MPI-processes *
10120 * working on a common directory *
10121 ************************************************************
10122-------------------------------------------------------------------------------
10123 ORCA-CASSCF
10124-------------------------------------------------------------------------------
10125
10126Setting up the integral package ... done
10127Building the CAS space ... done (1016 configurations for Mult=2)
10128----------------
10129GENERAL CI SETUP
10130----------------
10131
10132Checking configurations ... done
10133Determining NSOMO,NDOMO and NVMO ... done
10134Building up the tree ... done
10135Building N-1 electron tree ... done
10136Building RI configuration space ... done
10137Analyzing the RI configuration space ... done
10138Determining NDOMO,NSOMO,NVMO for RI space ... done
10139Determination of address arrays ... done
10140Looking for max. no of open shells ... done
10141Setting up coupling coefficient container ... Memory for address arrays ... done
10142Make address arrays ... done
10143Memory for buffers ... done
10144Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
10145Trivial cases - DOMO's ... done ( 0.0 MB)
10146Number of open shells ... 1
10147domo->virtual excitations ... done ( 0.0 MB)
10148domo->somo excitations ... done ( 0.0 MB)
10149somo->virtual excitations ... done ( 0.0 MB)
10150somo->somo excitations ... done ( 0.0 MB)
10151Number of open shells ... 3
10152domo->virtual excitations ... done ( 0.0 MB)
10153domo->somo excitations ... done ( 0.0 MB)
10154somo->virtual excitations ... done ( 0.0 MB)
10155somo->somo excitations ... done ( 0.0 MB)
10156Number of open shells ... 5
10157domo->virtual excitations ... done ( 0.0 MB)
10158domo->somo excitations ... done ( 0.0 MB)
10159somo->virtual excitations ... done ( 0.0 MB)
10160somo->somo excitations ... done ( 0.0 MB)
10161Number of open shells ... 7
10162domo->virtual excitations ... done ( 0.1 MB)
10163domo->somo excitations ... done ( 0.1 MB)
10164somo->virtual excitations ... done ( 0.1 MB)
10165somo->somo excitations ... done ( 0.1 MB)
10166Coupling container construction done
10167done
10168Now recording sub-block dimensions ... done
10169Memory used for TGeneralCI arrays = 0.7 MB
10170 Original space = 0.0
10171 RI space = 0.0
10172 Address arrays = 0.1
10173 Coupling coeffs = 0.5
10174Multiplicity ... 2
10175# of electrons ... 7
10176# of orbitals ... 8
10177# of roots requested ... 1
10178Configuration space:
10179# of configurations ... 1016
10180# of CSF's ... 2352
10181# of rejected configurations ... 0
10182Min. # of SOMOs ... 1
10183Max. # of SOMOs ... 7
10184Max. # of DOMOs ... 3
10185Max. # of VMOs ... 4
10186RI Configuration space:
10187# of configurations ... 1016
10188# of CSF's ... 2352
10189# of rejected configurations ... 0
10190Min. # of SOMOs ... 0
10191Max. # of SOMOs ... 7
10192Max. # of DOMOs ... 3
10193Max. # of VMOs ... 4
10194(N-1) Electron Configuration space:
10195# of configurations ... 784
10196CSF dimensions:
10197 1 SOMOs give 1 CSFs
10198 3 SOMOs give 2 CSFs
10199 5 SOMOs give 5 CSFs
10200 7 SOMOs give 14 CSFs
10201
10202
10203SYSTEM-SPECIFIC SETTINGS:
10204Number of active electrons ... 7
10205Number of active orbitals ... 8
10206Total number of electrons ... 41
10207Total number of orbitals ... 159
10208
10209Determined orbital ranges:
10210 Internal 0 - 16 ( 17 orbitals)
10211 Active 17 - 24 ( 8 orbitals)
10212 External 25 - 158 ( 134 orbitals)
10213Number of rotation parameters ... 3486
10214
10215CI-STEP:
10216CI strategy ... General CI
10217Number of multiplicity blocks ... 1
10218BLOCK 1 WEIGHT= 1.0000
10219 Multiplicity ... 2
10220 #(Configurations) ... 1016
10221 #(CSFs) ... 2352
10222 #(Roots) ... 1
10223 ROOT=0 WEIGHT= 1.000000
10224
10225 PrintLevel ... 1
10226 N(GuessMat) ... 512
10227 MaxDim(CI) ... 10
10228 MaxIter(CI) ... 64
10229 Energy Tolerance CI ... 1.00e-08
10230 Residual Tolerance CI ... 1.00e-08
10231 Shift(CI) ... 1.00e-04
10232
10233INTEGRAL-TRANSFORMATION-STEP:
10234 Algorithm ... EXACT
10235
10236ORBITAL-IMPROVEMENT-STEP:
10237 Algorithm ... SuperCI(PT)
10238 Default Parametrization ... CAYLEY
10239 Act-Act rotations ... depends on algorithm used
10240
10241 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
10242 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
10243
10244 MaxRot ... 2.00e-01
10245 Max. no of vectors (DIIS) ... 15
10246 DThresh (cut-off) metric ... 1.00e-06
10247 Switch step at gradient ... 3.00e-02
10248 Switch step at iteration ... 50
10249 Switch step to ... SuperCI(PT)
10250
10251SCF-SETTINGS:
10252 Incremental ... on
10253 RIJCOSX approximation ... off
10254 RI-JK approximation ... off
10255 AO integral handling ... DIRECT
10256 Integral Neglect Thresh ... 1.00e-13
10257 Primitive cutoff TCut ... 1.00e-14
10258 Energy convergence tolerance ... 1.00e-07
10259 Orbital gradient convergence ... 1.00e-05
10260 Max. number of iterations ... 75
10261
10262
10263FINAL ORBITALS:
10264 Active Orbitals ... natural
10265 Internal Orbitals ... canonical
10266 External Orbitals ... canonical
10267
10268------------------
10269CAS-SCF ITERATIONS
10270------------------
10271
10272
10273MACRO-ITERATION 1:
10274 --- Inactive Energy E0 = -516.90642648 Eh
10275CI-ITERATION 0:
10276 -529.220217887 0.026898189398 ( 0.00)
10277CI-ITERATION 1:
10278 -529.225917139 0.000186419584 ( 0.00)
10279CI-ITERATION 2:
10280 -529.225957967 0.000003045573 ( 0.00)
10281CI-ITERATION 3:
10282 -529.225958611 0.000000033580 ( 0.00)
10283CI-ITERATION 4:
10284 -529.225958619 0.000000000218 ( 0.00)
10285 CI-PROBLEM SOLVED
10286 DENSITIES MADE
10287
10288 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
10289
10290BLOCK 1 MULT= 2 NROOTS= 1
10291ROOT 0: E= -529.2259586186 Eh
10292 0.97333 [ 0]: 22210000
10293 0.00897 [ 24]: 22012000
10294 0.00804 [ 70]: 21111100
10295 0.00438 [ 634]: 02210020
10296 0.00336 [ 148]: 20210200
10297
10298 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
10299
10300 E(CAS)= -529.225958619 Eh DE= 0.000000e+00
10301 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
10302 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
10303 ||g|| = 2.124739e-03 Max(G)= 1.297907e-03 Rot=24,14
10304 --- Orbital Update [SuperCI(PT)]
10305 --- Canonicalize Internal Space
10306 --- Canonicalize External Space
10307 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000334599 Max(X)(24,14) = -0.000137201
10308 --- SFit(Active Orbitals)
10309
10310MACRO-ITERATION 2:
10311 --- Inactive Energy E0 = -516.90642387 Eh
10312CI-ITERATION 0:
10313 -529.220217957 0.026898389272 ( 0.00)
10314CI-ITERATION 1:
10315 -529.225917248 0.000186420494 ( 0.00)
10316CI-ITERATION 2:
10317 -529.225958076 0.000003045586 ( 0.00)
10318CI-ITERATION 3:
10319 -529.225958721 0.000000033580 ( 0.00)
10320CI-ITERATION 4:
10321 -529.225958728 0.000000000218 ( 0.00)
10322 CI-PROBLEM SOLVED
10323 DENSITIES MADE
10324 E(CAS)= -529.225958728 Eh DE= -1.098263e-07
10325 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
10326 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
10327 ||g|| = 9.826686e-04 Max(G)= -4.550148e-04 Rot=24,14
10328 --- Orbital Update [SuperCI(PT)]
10329 --- Canonicalize Internal Space
10330 --- Canonicalize External Space
10331 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000230233 Max(X)(18,13) = 0.000090071
10332 --- SFit(Active Orbitals)
10333
10334MACRO-ITERATION 3:
10335 --- Inactive Energy E0 = -516.90642281 Eh
10336CI-ITERATION 0:
10337 -529.220217985 0.026898393324 ( 0.00)
10338CI-ITERATION 1:
10339 -529.225917275 0.000186420601 ( 0.00)
10340CI-ITERATION 2:
10341 -529.225958103 0.000003045591 ( 0.00)
10342CI-ITERATION 3:
10343 -529.225958748 0.000000033580 ( 0.00)
10344CI-ITERATION 4:
10345 -529.225958755 0.000000000218 ( 0.00)
10346 CI-PROBLEM SOLVED
10347 DENSITIES MADE
10348 E(CAS)= -529.225958755 Eh DE= -2.661716e-08
10349 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
10350 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
10351 ||g|| = 1.384999e-04 Max(G)= 1.152848e-04 Rot=24,14
10352 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
10353 --- FINALIZING ORBITALS ---
10354 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
10355 --- Forming Natural Orbitals
10356 --- Canonicalize Internal Space
10357 --- Canonicalize External Space
10358
10359MACRO-ITERATION 4:
10360 --- Inactive Energy E0 = -516.90642281 Eh
10361 --- All densities will be recomputed
10362CI-ITERATION 0:
10363 -529.220217985 0.026898395364 ( 0.00)
10364CI-ITERATION 1:
10365 -529.225917275 0.000186420203 ( 0.00)
10366CI-ITERATION 2:
10367 -529.225958103 0.000003045581 ( 0.00)
10368CI-ITERATION 3:
10369 -529.225958748 0.000000033580 ( 0.00)
10370CI-ITERATION 4:
10371 -529.225958755 0.000000000218 ( 0.00)
10372 CI-PROBLEM SOLVED
10373 DENSITIES MADE
10374 E(CAS)= -529.225958755 Eh DE= 6.821210e-13
10375 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
10376 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
10377 ||g|| = 1.384999e-04 Max(G)= -1.152855e-04 Rot=24,14
10378--------------
10379CASSCF RESULTS
10380--------------
10381
10382Final CASSCF energy : -529.225958755 Eh -14400.9705 eV
10383
10384
10385---------------------------------------------
10386CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
10387---------------------------------------------
10388
10389ROOT 0: E= -529.2259587551 Eh
10390 0.97333 [ 0]: 22210000
10391 0.00897 [ 24]: 22012000
10392 0.00804 [ 70]: 21111100
10393 0.00438 [ 634]: 02210020
10394 0.00336 [ 148]: 20210200
10395
10396
10397--------------
10398DENSITY MATRIX
10399--------------
10400
10401 0 1 2 3 4 5
10402 0 1.990732 -0.000000 -0.000000 -0.000000 0.000000 0.000000
10403 1 -0.000000 1.982844 -0.000000 0.000000 -0.000000 0.000000
10404 2 -0.000000 -0.000000 1.972854 -0.000000 0.000000 0.000000
10405 3 -0.000000 0.000000 -0.000000 1.000000 0.000000 0.000000
10406 4 0.000000 -0.000000 0.000000 0.000000 0.026728 -0.000000
10407 5 0.000000 0.000000 0.000000 0.000000 -0.000000 0.015525
10408 6 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
10409 7 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
10410 6 7
10411 0 -0.000000 0.000000
10412 1 0.000000 0.000000
10413 2 -0.000000 0.000000
10414 3 0.000000 -0.000000
10415 4 -0.000000 -0.000000
10416 5 -0.000000 -0.000000
10417 6 0.009268 -0.000000
10418 7 -0.000000 0.002049
10419Trace of the electron density: 7.000000
10420Extracting Spin-Density from 2-RDM (MULT=2) ... done
10421
10422-------------------
10423SPIN-DENSITY MATRIX
10424-------------------
10425
10426 0 1 2 3 4 5
10427 0 0.000193 0.000004 -0.000000 -0.000009 0.000003 -0.000238
10428 1 0.000004 -0.000003 -0.000000 -0.000003 0.000000 -0.000044
10429 2 -0.000000 -0.000000 -0.000001 0.000000 -0.000041 -0.000000
10430 3 -0.000009 -0.000003 0.000000 0.999613 0.000000 0.000006
10431 4 0.000003 0.000000 -0.000041 0.000000 0.000001 -0.000000
10432 5 -0.000238 -0.000044 -0.000000 0.000006 -0.000000 0.000003
10433 6 0.014805 0.000342 -0.000001 0.000004 0.000000 -0.000001
10434 7 -0.000010 0.000252 -0.000000 0.000000 0.000000 0.000000
10435 6 7
10436 0 0.014805 -0.000010
10437 1 0.000342 0.000252
10438 2 -0.000001 -0.000000
10439 3 0.000004 0.000000
10440 4 0.000000 0.000000
10441 5 -0.000001 0.000000
10442 6 0.000194 0.000001
10443 7 0.000001 0.000000
10444Trace of the spin density: 1.000000
10445
10446-----------------
10447ENERGY COMPONENTS
10448-----------------
10449
10450One electron energy : -1017.026003058 Eh -27674.6845 eV
10451Two electron energy : 341.598845748 Eh 9295.3772 eV
10452Nuclear repulsion energy : 146.201198555 Eh 3978.3369 eV
10453 ----------------
10454 -529.225958755
10455
10456Kinetic energy : 529.180227961 Eh 14399.7261 eV
10457Potential energy : -1058.406186716 Eh -28800.6965 eV
10458Virial ratio : -2.000086418
10459 ----------------
10460 -529.225958755
10461
10462Core energy : -516.906422810 Eh -14065.7389 eV
10463
10464
10465----------------------------
10466LOEWDIN REDUCED ACTIVE MOs
10467----------------------------
10468
10469 12 13 14 15 16 17
10470 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
10471 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
10472 -------- -------- -------- -------- -------- --------
10473 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
10474 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
10475 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
10476 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
10477 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
10478 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
10479 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
10480 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
10481 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
10482 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
10483 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
10484 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
10485 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
10486 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
10487 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
10488
10489 18 19 20 21 22 23
10490 -1.04737 -0.61309 -0.18104 0.52659 1.06260 0.80332
10491 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
10492 -------- -------- -------- -------- -------- --------
10493 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
10494 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
10495 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
10496 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
10497 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
10498 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
10499 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
10500 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
10501 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
10502 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
10503 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
10504 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
10505 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
10506 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
10507 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
10508 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
10509 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
10510
10511 24 25 26 27 28 29
10512 1.87559 0.05995 0.15984 0.22547 0.27501 0.29593
10513 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
10514 -------- -------- -------- -------- -------- --------
10515 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
10516 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
10517 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
10518 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
10519 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
10520 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
10521 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
10522 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
10523 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
10524 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
10525 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
10526 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
10527 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
10528 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
10529 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
10530 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
10531 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
10532 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
10533 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
10534 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
10535 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
10536 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
10537 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
10538 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
10539 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
10540 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
10541
10542
10543-------------------------------------------------------------
10544 Forming the transition density ... done in 0.000387 sec
10545-------------------------------------------------------------
10546
10547
10548
10549==========================================
10550CASSCF UV, CD spectra and dipole moments
10551==========================================
10552-------------------
10553ABSORPTION SPECTRUM
10554-------------------
10555
10556Center of mass = ( -0.0000, 0.0000, -0.0000)
10557Nuclear contribution to the dipole moment = -1.798467, -1.049257, 0.000001 au
10558
10559Calculating the Dipole integrals ... done
10560Transforming integrals ... done
10561Calculating the Linear Momentum integrals ... done
10562Transforming integrals ... done
10563Calculating the Angular Momentum integrals ... done
10564Transforming integrals ... done
10565
10566------------------------------------------------------------------------------
10567 DIPOLE MOMENTS
10568------------------------------------------------------------------------------
10569 Root Block TX TY TZ |T|
10570 (Debye) (Debye) (Debye) (Debye)
10571------------------------------------------------------------------------------
10572 0 0 -0.10016 -0.05678 -0.00009 0.11514
10573
10574--------------
10575CASSCF TIMINGS
10576--------------
10577
10578Total time ... 17.2 sec
10579Sum of individual times ... 17.0 sec ( 99.1%)
10580
10581Calculation of AO operators
10582 F(Core) operator ... 3.4 sec ( 19.9%)
10583 G(Act) operator ... 3.4 sec ( 19.7%)
10584 J(AO) operators ... 0.0 sec ( 0.0%)
10585Calculation of MO transformed quantities
10586 J(MO) operators ... 9.8 sec ( 57.3%)
10587 (pq|rs) integrals ... 0.0 sec ( 0.0%)
10588 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
10589Configuration interaction steps
10590 CI-setup phase ... 0.0 sec ( 0.0%)
10591 CI-solution phase ... 0.3 sec ( 2.0%)
10592 Generation of densities ... 0.0 sec ( 0.1%)
10593Orbital improvement steps
10594 Orbital gradient ... 0.0 sec ( 0.0%)
10595 O(1) converger ... 0.0 sec ( 0.1%)
10596Properties ... 0.0 sec ( 0.0%)
10597 SOC integral calculation ... 0.0 sec ( 0.0%)
10598 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
10599 SOC RMEs ... 0.0 sec ( 0.0%)
10600
10601Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
10602
10603------------------------- --------------------
10604FINAL SINGLE POINT ENERGY -529.225958755088
10605------------------------- --------------------
10606
10607
10608
10609 ************************************************************
10610 * Program running with 4 parallel MPI-processes *
10611 * working on a common directory *
10612 ************************************************************
10613------------------------------------------------------------------------------
10614 ORCA SCF GRADIENT CALCULATION
10615------------------------------------------------------------------------------
10616
10617Gradient of the Hartree-Fock SCF energy:
10618Hartree-Fock type ... CASSCF
10619Number of electrons in CAS ... 7
10620Number of orbitals in CAS ... 8
10621File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
10622Number of operators ... 1
10623Number of atoms ... 6
10624Basis set dimensions ... 159
10625Integral neglect threshold ... 1.0e-13
10626Integral primitive cutoff ... 1.0e-14
10627SHARK Integral package ... ON
10628
10629Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
10630HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
10631Two-Electron gradient (SHARK) ... done ( 6.5 sec)
10632
10633------------------
10634CARTESIAN GRADIENT
10635------------------
10636
10637 1 C : 0.000023622 -0.000042865 -0.000004819
10638 2 C : 0.000018663 -0.000033391 -0.000002709
10639 3 C : -0.000027010 0.000054567 0.000013174
10640 4 P : -0.000006581 0.000010574 -0.000004124
10641 5 O : -0.000008694 0.000011115 -0.000001523
10642 6 - : 0.000000000 0.000000000 0.000000000
10643
10644Difference to translation invariance:
10645 : -0.0000000000 -0.0000000000 0.0000000000
10646
10647Difference to rotation invariance:
10648 : 0.0000138549 -0.0000237871 0.0002670234
10649
10650Norm of the cartesian gradient ... 0.0000902412
10651RMS gradient ... 0.0000212701
10652MAX gradient ... 0.0000545671
10653
10654-------
10655TIMINGS
10656-------
10657
10658Total SCF gradient time ... 6.583 sec
10659
10660One electron gradient .... 0.031 sec ( 0.5%)
10661Two electron gradient .... 6.457 sec ( 98.1%)
10662
10663Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
10664------------------------------------------------------------------------------
10665 ORCA GEOMETRY RELAXATION STEP
10666------------------------------------------------------------------------------
10667
10668Reading the OPT-File ....done
10669Number of atoms .... 6
10670Number of degrees of freedom .... 18
10671Current Energy .... -529.225958755 Eh
10672Current gradient norm .... 0.000090241 Eh/bohr
10673# of structures/gradients available .... 10
10674# of structures/gradients to be used .... 10
10675First structure used .... 0
10676Maximum allowed component of the step .... 0.300
10677Transforming the gradients ....done
10678Building the approximate hessian ....(BFGS)done
10679Eigenvalues of the approximate hessian:
10680 0.697179 0.992082 1.462820 4.846872 4.998548 7.176067
10681 7.911794 10.426164 13.498885 14.627892 28.929843 41.807442
10682 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
10683
10684computing the step ....done
10685
10686The length of the step is .... 0.000049
10687Storing new coordinates ....done
10688The predicted energy change is .... -0.000000002
10689Previously predicted energy change .... -0.000000021
10690Actually observed energy change .... -0.000000023
10691Ratio of predicted to observed change .... 1.068309058
10692
10693 .--------------------.
10694 ----------------------|Geometry convergence|-------------------------
10695 Item value Tolerance Converged
10696 ---------------------------------------------------------------------
10697 Energy change -0.0000000228 0.0000000100 NO
10698 RMS gradient 0.0000212701 0.0000080000 NO
10699 MAX gradient 0.0000545671 0.0000300000 NO
10700 RMS step 0.0000114345 0.0001000000 YES
10701 MAX step 0.0000281389 0.0002000000 YES
10702 -------------------------------------------------------------------------
10703
10704The optimization has not yet converged - more geometry cycles are needed
10705
10706
10707 *************************************************************
10708 * GEOMETRY OPTIMIZATION CYCLE 11 *
10709 *************************************************************
10710---------------------------------
10711CARTESIAN COORDINATES (ANGSTROEM)
10712---------------------------------
10713 C -1.630393 -0.950909 0.000001
10714 C -0.524158 -0.307525 -0.000003
10715 C 0.565086 0.328745 0.000004
10716 P 1.969487 1.149060 -0.000001
10717 O -2.619652 -1.526616 -0.000000
10718 - 0.001537 -0.037490 -0.006587
10719
10720----------------------------
10721CARTESIAN COORDINATES (A.U.)
10722----------------------------
10723 NO LB ZA FRAG MASS X Y Z
10724 0 C 6.0000 0 12.011 -3.080996 -1.796958 0.000002
10725 1 C 6.0000 0 12.011 -0.990516 -0.581138 -0.000005
10726 2 C 6.0000 0 12.011 1.067858 0.621238 0.000007
10727 3 P 15.0000 0 30.974 3.721791 2.171408 -0.000002
10728 4 O 8.0000 0 15.999 -4.950425 -2.884886 -0.000001
10729 5 - 0.0000 0 0.000 0.002905 -0.070846 -0.012448
10730
10731--------------------------------
10732INTERNAL COORDINATES (ANGSTROEM)
10733--------------------------------
10734 C 0 0 0 0.000000000000 0.00000000 0.00000000
10735 C 1 0 0 1.279725850435 0.00000000 0.00000000
10736 C 2 1 0 1.261464841661 179.89134017 0.00000000
10737 P 3 2 1 1.626424859074 179.99840970 196.58224098
10738 O 1 2 3 1.144583917232 179.98461708 179.43233211
10739 - 2 1 5 0.591031460427 176.93889193 11.23764312
10740
10741---------------------------
10742INTERNAL COORDINATES (A.U.)
10743---------------------------
10744 C 0 0 0 0.000000000000 0.00000000 0.00000000
10745 C 1 0 0 2.418331383821 0.00000000 0.00000000
10746 C 2 1 0 2.383823078309 179.89134017 0.00000000
10747 P 3 2 1 3.073497561051 179.99840970 196.58224098
10748 O 1 2 3 2.162950140859 179.98461708 179.43233211
10749 - 2 1 5 1.116887596738 176.93889193 11.23764312
10750
10751
10752
10753 ************************************************************
10754 * Program running with 4 parallel MPI-processes *
10755 * working on a common directory *
10756 ************************************************************
10757------------------------------------------------------------------------------
10758 ___
10759 / \ - P O W E R E D B Y -
10760 / \
10761 | | | _ _ __ _____ __ __
10762 | | | | | | | / \ | _ \ | | / |
10763 \ \/ | | | | / \ | | | | | | / /
10764 / \ \ | |__| | / /\ \ | |_| | | |/ /
10765 | | | | __ | / /__\ \ | / | \
10766 | | | | | | | | __ | | \ | |\ \
10767 \ / | | | | | | | | | |\ \ | | \ \
10768 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
10769
10770 - O R C A' S B I G F R I E N D -
10771 &
10772 - I N T E G R A L F E E D E R -
10773
10774 v1 FN, 2020, v2 2021
10775------------------------------------------------------------------------------
10776
10777
10778Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
10779----------------------
10780SHARK INTEGRAL PACKAGE
10781----------------------
10782
10783Number of atoms ... 6
10784Number of basis functions ... 208
10785Number of shells ... 92
10786Maximum angular momentum ... 3
10787Integral batch strategy ... SHARK/LIBINT Hybrid
10788RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
10789Printlevel ... 1
10790Contraction scheme used ... PARTIAL GENERAL contraction
10791Coulomb Range Separation ... NOT USED
10792Exchange Range Separation ... NOT USED
10793Finite Nucleus Model ... NOT USED
10794Auxiliary Coulomb fitting basis ... NOT available
10795Auxiliary J/K fitting basis ... NOT available
10796Auxiliary Correlation fitting basis ... NOT available
10797Auxiliary 'external' fitting basis ... NOT available
10798Integral threshold ... 1.000000e-13
10799Primitive cut-off ... 1.000000e-14
10800Primitive pair pre-selection threshold ... 1.000000e-14
10801
10802Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
10803Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
10804Organizing shell pair data ... done ( 0.0 sec)
10805Shell pair information
10806Total number of shell pairs ... 4278
10807Shell pairs after pre-screening ... 3158
10808Total number of primitive shell pairs ... 5062
10809Primitive shell pairs kept ... 3651
10810 la=0 lb=0: 888 shell pairs
10811 la=1 lb=0: 893 shell pairs
10812 la=1 lb=1: 207 shell pairs
10813 la=2 lb=0: 507 shell pairs
10814 la=2 lb=1: 207 shell pairs
10815 la=2 lb=2: 62 shell pairs
10816 la=3 lb=0: 233 shell pairs
10817 la=3 lb=1: 93 shell pairs
10818 la=3 lb=2: 53 shell pairs
10819 la=3 lb=3: 15 shell pairs
10820
10821Calculating one electron integrals ... done ( 0.0 sec)
10822Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201256855613 Eh
10823
10824SHARK setup successfully completed in 0.2 seconds
10825
10826Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
10827
10828
10829 ************************************************************
10830 * Program running with 4 parallel MPI-processes *
10831 * working on a common directory *
10832 ************************************************************
10833
10834Diagonalization of the overlap matrix:
10835Smallest eigenvalue ... 1.783e-05
10836Time for diagonalization ... 0.003 sec
10837Threshold for overlap eigenvalues ... 1.000e-08
10838Number of eigenvalues below threshold ... 0
10839Time for construction of square roots ... 0.001 sec
10840Total time needed ... 0.005 sec
10841
10842
10843
10844 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
10845
10846
10847
10848 ************************************************************
10849 * Program running with 4 parallel MPI-processes *
10850 * working on a common directory *
10851 ************************************************************
10852-------------------------------------------------------------------------------
10853 ORCA-CASSCF
10854-------------------------------------------------------------------------------
10855
10856Setting up the integral package ... done
10857Building the CAS space ... done (1016 configurations for Mult=2)
10858----------------
10859GENERAL CI SETUP
10860----------------
10861
10862Checking configurations ... done
10863Determining NSOMO,NDOMO and NVMO ... done
10864Building up the tree ... done
10865Building N-1 electron tree ... done
10866Building RI configuration space ... done
10867Analyzing the RI configuration space ... done
10868Determining NDOMO,NSOMO,NVMO for RI space ... done
10869Determination of address arrays ... done
10870Looking for max. no of open shells ... done
10871Setting up coupling coefficient container ... Memory for address arrays ... done
10872Make address arrays ... done
10873Memory for buffers ... done
10874Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
10875Trivial cases - DOMO's ... done ( 0.0 MB)
10876Number of open shells ... 1
10877domo->virtual excitations ... done ( 0.0 MB)
10878domo->somo excitations ... done ( 0.0 MB)
10879somo->virtual excitations ... done ( 0.0 MB)
10880somo->somo excitations ... done ( 0.0 MB)
10881Number of open shells ... 3
10882domo->virtual excitations ... done ( 0.0 MB)
10883domo->somo excitations ... done ( 0.0 MB)
10884somo->virtual excitations ... done ( 0.0 MB)
10885somo->somo excitations ... done ( 0.0 MB)
10886Number of open shells ... 5
10887domo->virtual excitations ... done ( 0.0 MB)
10888domo->somo excitations ... done ( 0.0 MB)
10889somo->virtual excitations ... done ( 0.0 MB)
10890somo->somo excitations ... done ( 0.0 MB)
10891Number of open shells ... 7
10892domo->virtual excitations ... done ( 0.1 MB)
10893domo->somo excitations ... done ( 0.1 MB)
10894somo->virtual excitations ... done ( 0.1 MB)
10895somo->somo excitations ... done ( 0.1 MB)
10896Coupling container construction done
10897done
10898Now recording sub-block dimensions ... done
10899Memory used for TGeneralCI arrays = 0.7 MB
10900 Original space = 0.0
10901 RI space = 0.0
10902 Address arrays = 0.1
10903 Coupling coeffs = 0.5
10904Multiplicity ... 2
10905# of electrons ... 7
10906# of orbitals ... 8
10907# of roots requested ... 1
10908Configuration space:
10909# of configurations ... 1016
10910# of CSF's ... 2352
10911# of rejected configurations ... 0
10912Min. # of SOMOs ... 1
10913Max. # of SOMOs ... 7
10914Max. # of DOMOs ... 3
10915Max. # of VMOs ... 4
10916RI Configuration space:
10917# of configurations ... 1016
10918# of CSF's ... 2352
10919# of rejected configurations ... 0
10920Min. # of SOMOs ... 0
10921Max. # of SOMOs ... 7
10922Max. # of DOMOs ... 3
10923Max. # of VMOs ... 4
10924(N-1) Electron Configuration space:
10925# of configurations ... 784
10926CSF dimensions:
10927 1 SOMOs give 1 CSFs
10928 3 SOMOs give 2 CSFs
10929 5 SOMOs give 5 CSFs
10930 7 SOMOs give 14 CSFs
10931
10932
10933SYSTEM-SPECIFIC SETTINGS:
10934Number of active electrons ... 7
10935Number of active orbitals ... 8
10936Total number of electrons ... 41
10937Total number of orbitals ... 159
10938
10939Determined orbital ranges:
10940 Internal 0 - 16 ( 17 orbitals)
10941 Active 17 - 24 ( 8 orbitals)
10942 External 25 - 158 ( 134 orbitals)
10943Number of rotation parameters ... 3486
10944
10945CI-STEP:
10946CI strategy ... General CI
10947Number of multiplicity blocks ... 1
10948BLOCK 1 WEIGHT= 1.0000
10949 Multiplicity ... 2
10950 #(Configurations) ... 1016
10951 #(CSFs) ... 2352
10952 #(Roots) ... 1
10953 ROOT=0 WEIGHT= 1.000000
10954
10955 PrintLevel ... 1
10956 N(GuessMat) ... 512
10957 MaxDim(CI) ... 10
10958 MaxIter(CI) ... 64
10959 Energy Tolerance CI ... 1.00e-08
10960 Residual Tolerance CI ... 1.00e-08
10961 Shift(CI) ... 1.00e-04
10962
10963INTEGRAL-TRANSFORMATION-STEP:
10964 Algorithm ... EXACT
10965
10966ORBITAL-IMPROVEMENT-STEP:
10967 Algorithm ... SuperCI(PT)
10968 Default Parametrization ... CAYLEY
10969 Act-Act rotations ... depends on algorithm used
10970
10971 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
10972 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
10973
10974 MaxRot ... 2.00e-01
10975 Max. no of vectors (DIIS) ... 15
10976 DThresh (cut-off) metric ... 1.00e-06
10977 Switch step at gradient ... 3.00e-02
10978 Switch step at iteration ... 50
10979 Switch step to ... SuperCI(PT)
10980
10981SCF-SETTINGS:
10982 Incremental ... on
10983 RIJCOSX approximation ... off
10984 RI-JK approximation ... off
10985 AO integral handling ... DIRECT
10986 Integral Neglect Thresh ... 1.00e-13
10987 Primitive cutoff TCut ... 1.00e-14
10988 Energy convergence tolerance ... 1.00e-07
10989 Orbital gradient convergence ... 1.00e-05
10990 Max. number of iterations ... 75
10991
10992
10993FINAL ORBITALS:
10994 Active Orbitals ... natural
10995 Internal Orbitals ... canonical
10996 External Orbitals ... canonical
10997
10998------------------
10999CAS-SCF ITERATIONS
11000------------------
11001
11002
11003MACRO-ITERATION 1:
11004 --- Inactive Energy E0 = -516.90642184 Eh
11005CI-ITERATION 0:
11006 -529.220217972 0.026898444463 ( 0.00)
11007CI-ITERATION 1:
11008 -529.225917270 0.000186420255 ( 0.00)
11009CI-ITERATION 2:
11010 -529.225958098 0.000003045581 ( 0.00)
11011CI-ITERATION 3:
11012 -529.225958743 0.000000033580 ( 0.00)
11013CI-ITERATION 4:
11014 -529.225958750 0.000000000218 ( 0.00)
11015 CI-PROBLEM SOLVED
11016 DENSITIES MADE
11017
11018 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
11019
11020BLOCK 1 MULT= 2 NROOTS= 1
11021ROOT 0: E= -529.2259587504 Eh
11022 0.97333 [ 0]: 22210000
11023 0.00897 [ 24]: 22012000
11024 0.00804 [ 70]: 21111100
11025 0.00438 [ 634]: 02210020
11026 0.00336 [ 148]: 20210200
11027
11028 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
11029
11030 E(CAS)= -529.225958750 Eh DE= 0.000000e+00
11031 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
11032 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
11033 ||g|| = 4.497885e-04 Max(G)= 2.702164e-04 Rot=24,14
11034 --- Orbital Update [SuperCI(PT)]
11035 --- Canonicalize Internal Space
11036 --- Canonicalize External Space
11037 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000236230 Max(X)(18,13) = 0.000097641
11038 --- SFit(Active Orbitals)
11039
11040MACRO-ITERATION 2:
11041 --- Inactive Energy E0 = -516.90642222 Eh
11042CI-ITERATION 0:
11043 -529.220217985 0.026898422848 ( 0.00)
11044CI-ITERATION 1:
11045 -529.225917278 0.000186420194 ( 0.00)
11046CI-ITERATION 2:
11047 -529.225958107 0.000003045582 ( 0.00)
11048CI-ITERATION 3:
11049 -529.225958752 0.000000033580 ( 0.00)
11050CI-ITERATION 4:
11051 -529.225958759 0.000000000218 ( 0.00)
11052 CI-PROBLEM SOLVED
11053 DENSITIES MADE
11054 E(CAS)= -529.225958759 Eh DE= -8.320171e-09
11055 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
11056 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
11057 ||g|| = 2.037897e-04 Max(G)= -8.888045e-05 Rot=24,14
11058 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
11059 --- FINALIZING ORBITALS ---
11060 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
11061 --- Forming Natural Orbitals
11062 --- Canonicalize Internal Space
11063 --- Canonicalize External Space
11064
11065MACRO-ITERATION 3:
11066 --- Inactive Energy E0 = -516.90642222 Eh
11067 --- All densities will be recomputed
11068CI-ITERATION 0:
11069 -529.220217985 0.026898423128 ( 0.00)
11070CI-ITERATION 1:
11071 -529.225917278 0.000186420186 ( 0.00)
11072CI-ITERATION 2:
11073 -529.225958107 0.000003045582 ( 0.00)
11074CI-ITERATION 3:
11075 -529.225958752 0.000000033580 ( 0.00)
11076CI-ITERATION 4:
11077 -529.225958759 0.000000000218 ( 0.00)
11078 CI-PROBLEM SOLVED
11079 DENSITIES MADE
11080 E(CAS)= -529.225958759 Eh DE= 1.136868e-13
11081 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
11082 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
11083 ||g|| = 2.037898e-04 Max(G)= -8.888051e-05 Rot=24,14
11084--------------
11085CASSCF RESULTS
11086--------------
11087
11088Final CASSCF energy : -529.225958759 Eh -14400.9705 eV
11089
11090
11091---------------------------------------------
11092CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
11093---------------------------------------------
11094
11095ROOT 0: E= -529.2259587587 Eh
11096 0.97333 [ 0]: 22210000
11097 0.00897 [ 24]: 22012000
11098 0.00804 [ 70]: 21111100
11099 0.00438 [ 634]: 02210020
11100 0.00336 [ 148]: 20210200
11101
11102
11103--------------
11104DENSITY MATRIX
11105--------------
11106
11107 0 1 2 3 4 5
11108 0 1.990732 0.000000 -0.000000 0.000000 0.000000 -0.000000
11109 1 0.000000 1.982844 -0.000000 -0.000000 0.000000 0.000000
11110 2 -0.000000 -0.000000 1.972854 0.000000 0.000000 -0.000000
11111 3 0.000000 -0.000000 0.000000 1.000000 0.000000 -0.000000
11112 4 0.000000 0.000000 0.000000 0.000000 0.026728 -0.000000
11113 5 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.015525
11114 6 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
11115 7 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
11116 6 7
11117 0 0.000000 -0.000000
11118 1 0.000000 0.000000
11119 2 -0.000000 -0.000000
11120 3 0.000000 -0.000000
11121 4 -0.000000 0.000000
11122 5 -0.000000 0.000000
11123 6 0.009268 0.000000
11124 7 0.000000 0.002049
11125Trace of the electron density: 7.000000
11126Extracting Spin-Density from 2-RDM (MULT=2) ... done
11127
11128-------------------
11129SPIN-DENSITY MATRIX
11130-------------------
11131
11132 0 1 2 3 4 5
11133 0 0.000193 -0.000004 -0.000000 0.000009 -0.000004 -0.000238
11134 1 -0.000004 -0.000003 0.000000 -0.000003 0.000000 0.000044
11135 2 -0.000000 0.000000 -0.000001 -0.000000 0.000041 -0.000000
11136 3 0.000009 -0.000003 -0.000000 0.999613 0.000000 -0.000006
11137 4 -0.000004 0.000000 0.000041 0.000000 0.000001 0.000000
11138 5 -0.000238 0.000044 -0.000000 -0.000006 0.000000 0.000003
11139 6 0.014805 -0.000342 -0.000001 -0.000004 -0.000000 -0.000001
11140 7 -0.000010 -0.000252 -0.000000 -0.000000 -0.000000 0.000000
11141 6 7
11142 0 0.014805 -0.000010
11143 1 -0.000342 -0.000252
11144 2 -0.000001 -0.000000
11145 3 -0.000004 -0.000000
11146 4 -0.000000 -0.000000
11147 5 -0.000001 0.000000
11148 6 0.000194 0.000001
11149 7 0.000001 0.000000
11150Trace of the spin density: 1.000000
11151
11152-----------------
11153ENERGY COMPONENTS
11154-----------------
11155
11156One electron energy : -1017.026121561 Eh -27674.6877 eV
11157Two electron energy : 341.598905946 Eh 9295.3788 eV
11158Nuclear repulsion energy : 146.201256856 Eh 3978.3385 eV
11159 ----------------
11160 -529.225958759
11161
11162Kinetic energy : 529.180238438 Eh 14399.7264 eV
11163Potential energy : -1058.406197197 Eh -28800.6968 eV
11164Virial ratio : -2.000086398
11165 ----------------
11166 -529.225958759
11167
11168Core energy : -516.906422218 Eh -14065.7388 eV
11169
11170
11171----------------------------
11172LOEWDIN REDUCED ACTIVE MOs
11173----------------------------
11174
11175 12 13 14 15 16 17
11176 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
11177 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
11178 -------- -------- -------- -------- -------- --------
11179 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
11180 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
11181 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
11182 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
11183 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
11184 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
11185 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
11186 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
11187 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
11188 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
11189 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
11190 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
11191 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
11192 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
11193 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
11194
11195 18 19 20 21 22 23
11196 -1.04737 -0.61309 -0.18104 0.52659 1.06260 0.80332
11197 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
11198 -------- -------- -------- -------- -------- --------
11199 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
11200 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
11201 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
11202 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
11203 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
11204 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
11205 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
11206 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
11207 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
11208 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
11209 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
11210 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
11211 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
11212 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
11213 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
11214 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
11215 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
11216
11217 24 25 26 27 28 29
11218 1.87559 0.05995 0.15985 0.22547 0.27501 0.29593
11219 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
11220 -------- -------- -------- -------- -------- --------
11221 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
11222 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
11223 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
11224 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
11225 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
11226 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
11227 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
11228 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
11229 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
11230 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
11231 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
11232 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
11233 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
11234 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
11235 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
11236 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
11237 3 P px 0.0 0.0 7.2 18.5 15.5 0.0
11238 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
11239 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
11240 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
11241 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
11242 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
11243 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
11244 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
11245 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
11246 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
11247
11248
11249-------------------------------------------------------------
11250 Forming the transition density ... done in 0.000391 sec
11251-------------------------------------------------------------
11252
11253
11254
11255==========================================
11256CASSCF UV, CD spectra and dipole moments
11257==========================================
11258-------------------
11259ABSORPTION SPECTRUM
11260-------------------
11261
11262Center of mass = ( 0.0000, 0.0000, -0.0000)
11263Nuclear contribution to the dipole moment = -1.798467, -1.049254, 0.000001 au
11264
11265Calculating the Dipole integrals ... done
11266Transforming integrals ... done
11267Calculating the Linear Momentum integrals ... done
11268Transforming integrals ... done
11269Calculating the Angular Momentum integrals ... done
11270Transforming integrals ... done
11271
11272------------------------------------------------------------------------------
11273 DIPOLE MOMENTS
11274------------------------------------------------------------------------------
11275 Root Block TX TY TZ |T|
11276 (Debye) (Debye) (Debye) (Debye)
11277------------------------------------------------------------------------------
11278 0 0 -0.10018 -0.05675 -0.00009 0.11514
11279
11280--------------
11281CASSCF TIMINGS
11282--------------
11283
11284Total time ... 12.9 sec
11285Sum of individual times ... 12.7 sec ( 98.9%)
11286
11287Calculation of AO operators
11288 F(Core) operator ... 2.6 sec ( 19.9%)
11289 G(Act) operator ... 2.5 sec ( 19.6%)
11290 J(AO) operators ... 0.0 sec ( 0.0%)
11291Calculation of MO transformed quantities
11292 J(MO) operators ... 7.4 sec ( 57.1%)
11293 (pq|rs) integrals ... 0.0 sec ( 0.0%)
11294 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
11295Configuration interaction steps
11296 CI-setup phase ... 0.0 sec ( 0.1%)
11297 CI-solution phase ... 0.3 sec ( 2.0%)
11298 Generation of densities ... 0.0 sec ( 0.1%)
11299Orbital improvement steps
11300 Orbital gradient ... 0.0 sec ( 0.0%)
11301 O(1) converger ... 0.0 sec ( 0.0%)
11302Properties ... 0.0 sec ( 0.0%)
11303 SOC integral calculation ... 0.0 sec ( 0.0%)
11304 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
11305 SOC RMEs ... 0.0 sec ( 0.0%)
11306
11307Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
11308
11309------------------------- --------------------
11310FINAL SINGLE POINT ENERGY -529.225958758708
11311------------------------- --------------------
11312
11313
11314
11315 ************************************************************
11316 * Program running with 4 parallel MPI-processes *
11317 * working on a common directory *
11318 ************************************************************
11319------------------------------------------------------------------------------
11320 ORCA SCF GRADIENT CALCULATION
11321------------------------------------------------------------------------------
11322
11323Gradient of the Hartree-Fock SCF energy:
11324Hartree-Fock type ... CASSCF
11325Number of electrons in CAS ... 7
11326Number of orbitals in CAS ... 8
11327File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
11328Number of operators ... 1
11329Number of atoms ... 6
11330Basis set dimensions ... 159
11331Integral neglect threshold ... 1.0e-13
11332Integral primitive cutoff ... 1.0e-14
11333SHARK Integral package ... ON
11334
11335Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
11336HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
11337Two-Electron gradient (SHARK) ... done ( 6.4 sec)
11338
11339------------------
11340CARTESIAN GRADIENT
11341------------------
11342
11343 1 C : 0.000020876 -0.000033382 -0.000004047
11344 2 C : 0.000010344 -0.000018202 -0.000001291
11345 3 C : -0.000020071 0.000035411 0.000011597
11346 4 P : -0.000005226 0.000008794 -0.000004181
11347 5 O : -0.000005924 0.000007379 -0.000002077
11348 6 - : 0.000000000 0.000000000 0.000000000
11349
11350Difference to translation invariance:
11351 : 0.0000000000 -0.0000000000 0.0000000000
11352
11353Difference to rotation invariance:
11354 : 0.0000121408 -0.0000208542 0.0002051416
11355
11356Norm of the cartesian gradient ... 0.0000633545
11357RMS gradient ... 0.0000149328
11358MAX gradient ... 0.0000354111
11359
11360-------
11361TIMINGS
11362-------
11363
11364Total SCF gradient time ... 6.507 sec
11365
11366One electron gradient .... 0.017 sec ( 0.3%)
11367Two electron gradient .... 6.403 sec ( 98.4%)
11368
11369Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
11370------------------------------------------------------------------------------
11371 ORCA GEOMETRY RELAXATION STEP
11372------------------------------------------------------------------------------
11373
11374Reading the OPT-File ....done
11375Number of atoms .... 6
11376Number of degrees of freedom .... 18
11377Current Energy .... -529.225958759 Eh
11378Current gradient norm .... 0.000063354 Eh/bohr
11379# of structures/gradients available .... 11
11380# of structures/gradients to be used .... 10
11381First structure used .... 1
11382Maximum allowed component of the step .... 0.300
11383Making redundant internal coordinates ... done
11384Evaluating the coordinates ... done
11385Calculating the B-matrix .... done
11386Evaluating the initial hessian ... done
11387Transforming the gradients ....done
11388Building the approximate hessian ....(BFGS)done
11389Eigenvalues of the approximate hessian:
11390 0.412117 0.689719 1.354872 3.958205 4.347956 7.167830
11391 7.902121 9.195474 12.715029 14.304123 28.902064 41.870966
11392 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
11393
11394computing the step ....done
11395
11396The length of the step is .... 0.000096
11397Storing new coordinates ....done
11398The predicted energy change is .... -0.000000002
11399Previously predicted energy change .... -0.000000002
11400Actually observed energy change .... -0.000000004
11401Ratio of predicted to observed change .... 2.301273109
11402
11403 .--------------------.
11404 ----------------------|Geometry convergence|-------------------------
11405 Item value Tolerance Converged
11406 ---------------------------------------------------------------------
11407 Energy change -0.0000000036 0.0000000100 YES
11408 RMS gradient 0.0000149328 0.0000080000 NO
11409 MAX gradient 0.0000354111 0.0000300000 NO
11410 RMS step 0.0000226024 0.0001000000 YES
11411 MAX step 0.0000548984 0.0002000000 YES
11412 -------------------------------------------------------------------------
11413
11414The optimization has not yet converged - more geometry cycles are needed
11415
11416
11417 *************************************************************
11418 * GEOMETRY OPTIMIZATION CYCLE 12 *
11419 *************************************************************
11420---------------------------------
11421CARTESIAN COORDINATES (ANGSTROEM)
11422---------------------------------
11423 C -1.630402 -0.950892 0.000001
11424 C -0.524175 -0.307496 -0.000001
11425 C 0.565090 0.328736 0.000001
11426 P 1.969490 1.149052 -0.000000
11427 O -2.619638 -1.526639 -0.000001
11428 - 0.001530 -0.037479 -0.006587
11429
11430----------------------------
11431CARTESIAN COORDINATES (A.U.)
11432----------------------------
11433 NO LB ZA FRAG MASS X Y Z
11434 0 C 6.0000 0 12.011 -3.081014 -1.796925 0.000003
11435 1 C 6.0000 0 12.011 -0.990547 -0.581084 -0.000002
11436 2 C 6.0000 0 12.011 1.067865 0.621222 0.000002
11437 3 P 15.0000 0 30.974 3.721797 2.171394 -0.000000
11438 4 O 8.0000 0 15.999 -4.950398 -2.884929 -0.000001
11439 5 - 0.0000 0 0.000 0.002890 -0.070825 -0.012449
11440
11441--------------------------------
11442INTERNAL COORDINATES (ANGSTROEM)
11443--------------------------------
11444 C 0 0 0 0.000000000000 0.00000000 0.00000000
11445 C 1 0 0 1.279725345383 0.00000000 0.00000000
11446 C 2 1 0 1.261463193215 179.89386993 0.00000000
11447 P 3 2 1 1.626424897523 179.99954625 342.31722691
11448 O 1 2 3 1.144583708835 179.98288548 179.40006384
11449 - 2 1 5 0.591030924610 176.93637566 11.32122092
11450
11451---------------------------
11452INTERNAL COORDINATES (A.U.)
11453---------------------------
11454 C 0 0 0 0.000000000000 0.00000000 0.00000000
11455 C 1 0 0 2.418330429412 0.00000000 0.00000000
11456 C 2 1 0 2.383819963197 179.89386993 0.00000000
11457 P 3 2 1 3.073497633709 179.99954625 342.31722691
11458 O 1 2 3 2.162949747046 179.98288548 179.40006384
11459 - 2 1 5 1.116886584192 176.93637566 11.32122092
11460
11461
11462
11463 ************************************************************
11464 * Program running with 4 parallel MPI-processes *
11465 * working on a common directory *
11466 ************************************************************
11467------------------------------------------------------------------------------
11468 ___
11469 / \ - P O W E R E D B Y -
11470 / \
11471 | | | _ _ __ _____ __ __
11472 | | | | | | | / \ | _ \ | | / |
11473 \ \/ | | | | / \ | | | | | | / /
11474 / \ \ | |__| | / /\ \ | |_| | | |/ /
11475 | | | | __ | / /__\ \ | / | \
11476 | | | | | | | | __ | | \ | |\ \
11477 \ / | | | | | | | | | |\ \ | | \ \
11478 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
11479
11480 - O R C A' S B I G F R I E N D -
11481 &
11482 - I N T E G R A L F E E D E R -
11483
11484 v1 FN, 2020, v2 2021
11485------------------------------------------------------------------------------
11486
11487
11488Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
11489----------------------
11490SHARK INTEGRAL PACKAGE
11491----------------------
11492
11493Number of atoms ... 6
11494Number of basis functions ... 208
11495Number of shells ... 92
11496Maximum angular momentum ... 3
11497Integral batch strategy ... SHARK/LIBINT Hybrid
11498RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
11499Printlevel ... 1
11500Contraction scheme used ... PARTIAL GENERAL contraction
11501Coulomb Range Separation ... NOT USED
11502Exchange Range Separation ... NOT USED
11503Finite Nucleus Model ... NOT USED
11504Auxiliary Coulomb fitting basis ... NOT available
11505Auxiliary J/K fitting basis ... NOT available
11506Auxiliary Correlation fitting basis ... NOT available
11507Auxiliary 'external' fitting basis ... NOT available
11508Integral threshold ... 1.000000e-13
11509Primitive cut-off ... 1.000000e-14
11510Primitive pair pre-selection threshold ... 1.000000e-14
11511
11512Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
11513Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
11514Organizing shell pair data ... done ( 0.0 sec)
11515Shell pair information
11516Total number of shell pairs ... 4278
11517Shell pairs after pre-screening ... 3158
11518Total number of primitive shell pairs ... 5062
11519Primitive shell pairs kept ... 3651
11520 la=0 lb=0: 888 shell pairs
11521 la=1 lb=0: 893 shell pairs
11522 la=1 lb=1: 207 shell pairs
11523 la=2 lb=0: 507 shell pairs
11524 la=2 lb=1: 207 shell pairs
11525 la=2 lb=2: 62 shell pairs
11526 la=3 lb=0: 233 shell pairs
11527 la=3 lb=1: 93 shell pairs
11528 la=3 lb=2: 53 shell pairs
11529 la=3 lb=3: 15 shell pairs
11530
11531Calculating one electron integrals ... done ( 0.0 sec)
11532Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201319301107 Eh
11533
11534SHARK setup successfully completed in 0.2 seconds
11535
11536Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
11537
11538
11539 ************************************************************
11540 * Program running with 4 parallel MPI-processes *
11541 * working on a common directory *
11542 ************************************************************
11543
11544Diagonalization of the overlap matrix:
11545Smallest eigenvalue ... 1.783e-05
11546Time for diagonalization ... 0.004 sec
11547Threshold for overlap eigenvalues ... 1.000e-08
11548Number of eigenvalues below threshold ... 0
11549Time for construction of square roots ... 0.002 sec
11550Total time needed ... 0.006 sec
11551
11552
11553
11554 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
11555
11556
11557
11558 ************************************************************
11559 * Program running with 4 parallel MPI-processes *
11560 * working on a common directory *
11561 ************************************************************
11562-------------------------------------------------------------------------------
11563 ORCA-CASSCF
11564-------------------------------------------------------------------------------
11565
11566Setting up the integral package ... done
11567Building the CAS space ... done (1016 configurations for Mult=2)
11568----------------
11569GENERAL CI SETUP
11570----------------
11571
11572Checking configurations ... done
11573Determining NSOMO,NDOMO and NVMO ... done
11574Building up the tree ... done
11575Building N-1 electron tree ... done
11576Building RI configuration space ... done
11577Analyzing the RI configuration space ... done
11578Determining NDOMO,NSOMO,NVMO for RI space ... done
11579Determination of address arrays ... done
11580Looking for max. no of open shells ... done
11581Setting up coupling coefficient container ... Memory for address arrays ... done
11582Make address arrays ... done
11583Memory for buffers ... done
11584Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
11585Trivial cases - DOMO's ... done ( 0.0 MB)
11586Number of open shells ... 1
11587domo->virtual excitations ... done ( 0.0 MB)
11588domo->somo excitations ... done ( 0.0 MB)
11589somo->virtual excitations ... done ( 0.0 MB)
11590somo->somo excitations ... done ( 0.0 MB)
11591Number of open shells ... 3
11592domo->virtual excitations ... done ( 0.0 MB)
11593domo->somo excitations ... done ( 0.0 MB)
11594somo->virtual excitations ... done ( 0.0 MB)
11595somo->somo excitations ... done ( 0.0 MB)
11596Number of open shells ... 5
11597domo->virtual excitations ... done ( 0.0 MB)
11598domo->somo excitations ... done ( 0.0 MB)
11599somo->virtual excitations ... done ( 0.0 MB)
11600somo->somo excitations ... done ( 0.0 MB)
11601Number of open shells ... 7
11602domo->virtual excitations ... done ( 0.1 MB)
11603domo->somo excitations ... done ( 0.1 MB)
11604somo->virtual excitations ... done ( 0.1 MB)
11605somo->somo excitations ... done ( 0.1 MB)
11606Coupling container construction done
11607done
11608Now recording sub-block dimensions ... done
11609Memory used for TGeneralCI arrays = 0.7 MB
11610 Original space = 0.0
11611 RI space = 0.0
11612 Address arrays = 0.1
11613 Coupling coeffs = 0.5
11614Multiplicity ... 2
11615# of electrons ... 7
11616# of orbitals ... 8
11617# of roots requested ... 1
11618Configuration space:
11619# of configurations ... 1016
11620# of CSF's ... 2352
11621# of rejected configurations ... 0
11622Min. # of SOMOs ... 1
11623Max. # of SOMOs ... 7
11624Max. # of DOMOs ... 3
11625Max. # of VMOs ... 4
11626RI Configuration space:
11627# of configurations ... 1016
11628# of CSF's ... 2352
11629# of rejected configurations ... 0
11630Min. # of SOMOs ... 0
11631Max. # of SOMOs ... 7
11632Max. # of DOMOs ... 3
11633Max. # of VMOs ... 4
11634(N-1) Electron Configuration space:
11635# of configurations ... 784
11636CSF dimensions:
11637 1 SOMOs give 1 CSFs
11638 3 SOMOs give 2 CSFs
11639 5 SOMOs give 5 CSFs
11640 7 SOMOs give 14 CSFs
11641
11642
11643SYSTEM-SPECIFIC SETTINGS:
11644Number of active electrons ... 7
11645Number of active orbitals ... 8
11646Total number of electrons ... 41
11647Total number of orbitals ... 159
11648
11649Determined orbital ranges:
11650 Internal 0 - 16 ( 17 orbitals)
11651 Active 17 - 24 ( 8 orbitals)
11652 External 25 - 158 ( 134 orbitals)
11653Number of rotation parameters ... 3486
11654
11655CI-STEP:
11656CI strategy ... General CI
11657Number of multiplicity blocks ... 1
11658BLOCK 1 WEIGHT= 1.0000
11659 Multiplicity ... 2
11660 #(Configurations) ... 1016
11661 #(CSFs) ... 2352
11662 #(Roots) ... 1
11663 ROOT=0 WEIGHT= 1.000000
11664
11665 PrintLevel ... 1
11666 N(GuessMat) ... 512
11667 MaxDim(CI) ... 10
11668 MaxIter(CI) ... 64
11669 Energy Tolerance CI ... 1.00e-08
11670 Residual Tolerance CI ... 1.00e-08
11671 Shift(CI) ... 1.00e-04
11672
11673INTEGRAL-TRANSFORMATION-STEP:
11674 Algorithm ... EXACT
11675
11676ORBITAL-IMPROVEMENT-STEP:
11677 Algorithm ... SuperCI(PT)
11678 Default Parametrization ... CAYLEY
11679 Act-Act rotations ... depends on algorithm used
11680
11681 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
11682 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
11683
11684 MaxRot ... 2.00e-01
11685 Max. no of vectors (DIIS) ... 15
11686 DThresh (cut-off) metric ... 1.00e-06
11687 Switch step at gradient ... 3.00e-02
11688 Switch step at iteration ... 50
11689 Switch step to ... SuperCI(PT)
11690
11691SCF-SETTINGS:
11692 Incremental ... on
11693 RIJCOSX approximation ... off
11694 RI-JK approximation ... off
11695 AO integral handling ... DIRECT
11696 Integral Neglect Thresh ... 1.00e-13
11697 Primitive cutoff TCut ... 1.00e-14
11698 Energy convergence tolerance ... 1.00e-07
11699 Orbital gradient convergence ... 1.00e-05
11700 Max. number of iterations ... 75
11701
11702
11703FINAL ORBITALS:
11704 Active Orbitals ... natural
11705 Internal Orbitals ... canonical
11706 External Orbitals ... canonical
11707
11708------------------
11709CAS-SCF ITERATIONS
11710------------------
11711
11712
11713MACRO-ITERATION 1:
11714 --- Inactive Energy E0 = -516.90642126 Eh
11715CI-ITERATION 0:
11716 -529.220217945 0.026898460939 ( 0.00)
11717CI-ITERATION 1:
11718 -529.225917244 0.000186420322 ( 0.00)
11719CI-ITERATION 2:
11720 -529.225958073 0.000003045583 ( 0.00)
11721CI-ITERATION 3:
11722 -529.225958718 0.000000033580 ( 0.00)
11723CI-ITERATION 4:
11724 -529.225958725 0.000000000218 ( 0.00)
11725 CI-PROBLEM SOLVED
11726 DENSITIES MADE
11727
11728 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
11729
11730BLOCK 1 MULT= 2 NROOTS= 1
11731ROOT 0: E= -529.2259587247 Eh
11732 0.97333 [ 0]: 22210000
11733 0.00897 [ 24]: 22012000
11734 0.00804 [ 70]: 21111100
11735 0.00438 [ 634]: 02210020
11736 0.00336 [ 148]: 20210200
11737
11738 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
11739
11740 E(CAS)= -529.225958725 Eh DE= 0.000000e+00
11741 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
11742 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
11743 ||g|| = 9.390321e-04 Max(G)= 6.793510e-04 Rot=24,14
11744 --- Orbital Update [SuperCI(PT)]
11745 --- Canonicalize Internal Space
11746 --- Canonicalize External Space
11747 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000282775 Max(X)(18,13) = -0.000107751
11748 --- SFit(Active Orbitals)
11749
11750MACRO-ITERATION 2:
11751 --- Inactive Energy E0 = -516.90642153 Eh
11752CI-ITERATION 0:
11753 -529.220217980 0.026898437059 ( 0.00)
11754CI-ITERATION 1:
11755 -529.225917275 0.000186420220 ( 0.00)
11756CI-ITERATION 2:
11757 -529.225958103 0.000003045583 ( 0.00)
11758CI-ITERATION 3:
11759 -529.225958748 0.000000033580 ( 0.00)
11760CI-ITERATION 4:
11761 -529.225958755 0.000000000218 ( 0.00)
11762 CI-PROBLEM SOLVED
11763 DENSITIES MADE
11764 E(CAS)= -529.225958755 Eh DE= -3.041555e-08
11765 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
11766 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
11767 ||g|| = 4.838931e-04 Max(G)= -2.249682e-04 Rot=149,14
11768 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
11769 --- FINALIZING ORBITALS ---
11770 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
11771 --- Forming Natural Orbitals
11772 --- Canonicalize Internal Space
11773 --- Canonicalize External Space
11774
11775MACRO-ITERATION 3:
11776 --- Inactive Energy E0 = -516.90642153 Eh
11777 --- All densities will be recomputed
11778CI-ITERATION 0:
11779 -529.220217980 0.026898437447 ( 0.00)
11780CI-ITERATION 1:
11781 -529.225917275 0.000186420232 ( 0.00)
11782CI-ITERATION 2:
11783 -529.225958103 0.000003045584 ( 0.00)
11784CI-ITERATION 3:
11785 -529.225958748 0.000000033580 ( 0.00)
11786CI-ITERATION 4:
11787 -529.225958755 0.000000000218 ( 0.00)
11788 CI-PROBLEM SOLVED
11789 DENSITIES MADE
11790 E(CAS)= -529.225958755 Eh DE= 6.821210e-13
11791 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
11792 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
11793 ||g|| = 4.838931e-04 Max(G)= 2.249683e-04 Rot=149,14
11794--------------
11795CASSCF RESULTS
11796--------------
11797
11798Final CASSCF energy : -529.225958755 Eh -14400.9705 eV
11799
11800
11801---------------------------------------------
11802CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
11803---------------------------------------------
11804
11805ROOT 0: E= -529.2259587551 Eh
11806 0.97333 [ 0]: 22210000
11807 0.00897 [ 24]: 22012000
11808 0.00804 [ 70]: 21111100
11809 0.00438 [ 634]: 02210020
11810 0.00336 [ 148]: 20210200
11811
11812
11813--------------
11814DENSITY MATRIX
11815--------------
11816
11817 0 1 2 3 4 5
11818 0 1.990732 -0.000000 0.000000 -0.000000 -0.000000 0.000000
11819 1 -0.000000 1.982844 -0.000000 -0.000000 0.000000 0.000000
11820 2 0.000000 -0.000000 1.972854 0.000000 0.000000 -0.000000
11821 3 -0.000000 -0.000000 0.000000 1.000000 0.000000 0.000000
11822 4 -0.000000 0.000000 0.000000 0.000000 0.026728 -0.000000
11823 5 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.015525
11824 6 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
11825 7 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
11826 6 7
11827 0 -0.000000 -0.000000
11828 1 0.000000 -0.000000
11829 2 -0.000000 0.000000
11830 3 0.000000 0.000000
11831 4 -0.000000 -0.000000
11832 5 -0.000000 -0.000000
11833 6 0.009268 0.000000
11834 7 0.000000 0.002049
11835Trace of the electron density: 7.000000
11836Extracting Spin-Density from 2-RDM (MULT=2) ... done
11837
11838-------------------
11839SPIN-DENSITY MATRIX
11840-------------------
11841
11842 0 1 2 3 4 5
11843 0 0.000193 0.000004 0.000000 -0.000009 0.000004 0.000238
11844 1 0.000004 -0.000003 0.000000 -0.000004 0.000000 0.000044
11845 2 0.000000 0.000000 -0.000001 -0.000000 0.000041 -0.000000
11846 3 -0.000009 -0.000004 -0.000000 0.999613 0.000000 -0.000007
11847 4 0.000004 0.000000 0.000041 0.000000 0.000001 0.000000
11848 5 0.000238 0.000044 -0.000000 -0.000007 0.000000 0.000003
11849 6 -0.014805 -0.000342 -0.000001 -0.000005 -0.000000 -0.000001
11850 7 -0.000010 0.000252 0.000000 0.000000 0.000000 -0.000000
11851 6 7
11852 0 -0.014805 -0.000010
11853 1 -0.000342 0.000252
11854 2 -0.000001 0.000000
11855 3 -0.000005 0.000000
11856 4 -0.000000 0.000000
11857 5 -0.000001 -0.000000
11858 6 0.000194 -0.000001
11859 7 -0.000001 0.000000
11860Trace of the spin density: 1.000000
11861
11862-----------------
11863ENERGY COMPONENTS
11864-----------------
11865
11866One electron energy : -1017.026245961 Eh -27674.6911 eV
11867Two electron energy : 341.598967905 Eh 9295.3805 eV
11868Nuclear repulsion energy : 146.201319301 Eh 3978.3402 eV
11869 ----------------
11870 -529.225958755
11871
11872Kinetic energy : 529.180247495 Eh 14399.7266 eV
11873Potential energy : -1058.406206251 Eh -28800.6971 eV
11874Virial ratio : -2.000086381
11875 ----------------
11876 -529.225958755
11877
11878Core energy : -516.906421530 Eh -14065.7388 eV
11879
11880
11881----------------------------
11882LOEWDIN REDUCED ACTIVE MOs
11883----------------------------
11884
11885 12 13 14 15 16 17
11886 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
11887 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
11888 -------- -------- -------- -------- -------- --------
11889 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
11890 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
11891 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
11892 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
11893 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
11894 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
11895 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
11896 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
11897 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
11898 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
11899 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
11900 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
11901 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
11902 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
11903 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
11904
11905 18 19 20 21 22 23
11906 -1.04737 -0.61309 -0.18104 0.52659 1.06260 0.80332
11907 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
11908 -------- -------- -------- -------- -------- --------
11909 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
11910 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
11911 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
11912 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
11913 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
11914 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
11915 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
11916 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
11917 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
11918 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
11919 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
11920 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
11921 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
11922 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
11923 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
11924 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
11925 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
11926
11927 24 25 26 27 28 29
11928 1.87560 0.05995 0.15985 0.22547 0.27501 0.29593
11929 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
11930 -------- -------- -------- -------- -------- --------
11931 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
11932 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
11933 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
11934 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
11935 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
11936 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
11937 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
11938 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
11939 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
11940 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
11941 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
11942 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
11943 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
11944 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
11945 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
11946 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
11947 3 P px 0.0 0.0 7.2 18.5 15.5 0.0
11948 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
11949 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
11950 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
11951 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
11952 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
11953 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
11954 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
11955 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
11956 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
11957
11958
11959-------------------------------------------------------------
11960 Forming the transition density ... done in 0.000385 sec
11961-------------------------------------------------------------
11962
11963
11964
11965==========================================
11966CASSCF UV, CD spectra and dipole moments
11967==========================================
11968-------------------
11969ABSORPTION SPECTRUM
11970-------------------
11971
11972Center of mass = ( 0.0000, 0.0000, -0.0000)
11973Nuclear contribution to the dipole moment = -1.798469, -1.049249, 0.000000 au
11974
11975Calculating the Dipole integrals ... done
11976Transforming integrals ... done
11977Calculating the Linear Momentum integrals ... done
11978Transforming integrals ... done
11979Calculating the Angular Momentum integrals ... done
11980Transforming integrals ... done
11981
11982------------------------------------------------------------------------------
11983 DIPOLE MOMENTS
11984------------------------------------------------------------------------------
11985 Root Block TX TY TZ |T|
11986 (Debye) (Debye) (Debye) (Debye)
11987------------------------------------------------------------------------------
11988 0 0 -0.10021 -0.05670 -0.00010 0.11514
11989
11990--------------
11991CASSCF TIMINGS
11992--------------
11993
11994Total time ... 12.8 sec
11995Sum of individual times ... 12.7 sec ( 98.8%)
11996
11997Calculation of AO operators
11998 F(Core) operator ... 2.5 sec ( 19.9%)
11999 G(Act) operator ... 2.5 sec ( 19.7%)
12000 J(AO) operators ... 0.0 sec ( 0.0%)
12001Calculation of MO transformed quantities
12002 J(MO) operators ... 7.3 sec ( 57.0%)
12003 (pq|rs) integrals ... 0.0 sec ( 0.0%)
12004 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
12005Configuration interaction steps
12006 CI-setup phase ... 0.0 sec ( 0.1%)
12007 CI-solution phase ... 0.3 sec ( 2.0%)
12008 Generation of densities ... 0.0 sec ( 0.1%)
12009Orbital improvement steps
12010 Orbital gradient ... 0.0 sec ( 0.0%)
12011 O(1) converger ... 0.0 sec ( 0.0%)
12012Properties ... 0.0 sec ( 0.0%)
12013 SOC integral calculation ... 0.0 sec ( 0.0%)
12014 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
12015 SOC RMEs ... 0.0 sec ( 0.0%)
12016
12017Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
12018
12019------------------------- --------------------
12020FINAL SINGLE POINT ENERGY -529.225958755117
12021------------------------- --------------------
12022
12023
12024
12025 ************************************************************
12026 * Program running with 4 parallel MPI-processes *
12027 * working on a common directory *
12028 ************************************************************
12029------------------------------------------------------------------------------
12030 ORCA SCF GRADIENT CALCULATION
12031------------------------------------------------------------------------------
12032
12033Gradient of the Hartree-Fock SCF energy:
12034Hartree-Fock type ... CASSCF
12035Number of electrons in CAS ... 7
12036Number of orbitals in CAS ... 8
12037File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
12038Number of operators ... 1
12039Number of atoms ... 6
12040Basis set dimensions ... 159
12041Integral neglect threshold ... 1.0e-13
12042Integral primitive cutoff ... 1.0e-14
12043SHARK Integral package ... ON
12044
12045Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
12046HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
12047Two-Electron gradient (SHARK) ... done ( 6.4 sec)
12048
12049------------------
12050CARTESIAN GRADIENT
12051------------------
12052
12053 1 C : 0.000017954 -0.000024423 -0.000004266
12054 2 C : 0.000019872 -0.000030158 -0.000002257
12055 3 C : -0.000030490 0.000044242 0.000013469
12056 4 P : -0.000005743 0.000009573 -0.000004047
12057 5 O : -0.000001593 0.000000766 -0.000002898
12058 6 - : 0.000000000 0.000000000 0.000000000
12059
12060Difference to translation invariance:
12061 : -0.0000000000 -0.0000000000 -0.0000000000
12062
12063Difference to rotation invariance:
12064 : 0.0000169195 -0.0000290505 0.0002548259
12065
12066Norm of the cartesian gradient ... 0.0000739420
12067RMS gradient ... 0.0000174283
12068MAX gradient ... 0.0000442418
12069
12070-------
12071TIMINGS
12072-------
12073
12074Total SCF gradient time ... 6.519 sec
12075
12076One electron gradient .... 0.019 sec ( 0.3%)
12077Two electron gradient .... 6.409 sec ( 98.3%)
12078
12079Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
12080------------------------------------------------------------------------------
12081 ORCA GEOMETRY RELAXATION STEP
12082------------------------------------------------------------------------------
12083
12084Reading the OPT-File ....done
12085Number of atoms .... 6
12086Number of degrees of freedom .... 18
12087Current Energy .... -529.225958755 Eh
12088Current gradient norm .... 0.000073942 Eh/bohr
12089# of structures/gradients available .... 12
12090# of structures/gradients to be used .... 10
12091First structure used .... 2
12092Maximum allowed component of the step .... 0.300
12093Making redundant internal coordinates ... done
12094Evaluating the coordinates ... done
12095Calculating the B-matrix .... done
12096Evaluating the initial hessian ... done
12097Transforming the gradients ....done
12098Building the approximate hessian ....(BFGS)done
12099Eigenvalues of the approximate hessian:
12100 -0.057277 0.551501 1.200385 3.369167 3.486352 7.144515
12101 7.859467 8.324508 12.558912 14.242394 28.626459 41.836600
12102 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
12103
12104computing the step ....done
12105
12106The length of the step is .... 0.000014
12107Storing new coordinates ....done
12108The predicted energy change is .... -0.000000000
12109Previously predicted energy change .... -0.000000002
12110Actually observed energy change .... 0.000000004
12111Ratio of predicted to observed change .... -1.708982102
12112
12113 .--------------------.
12114 ----------------------|Geometry convergence|-------------------------
12115 Item value Tolerance Converged
12116 ---------------------------------------------------------------------
12117 Energy change 0.0000000036 0.0000000100 YES
12118 RMS gradient 0.0000174283 0.0000080000 NO
12119 MAX gradient 0.0000442418 0.0000300000 NO
12120 RMS step 0.0000032707 0.0001000000 YES
12121 MAX step 0.0000090218 0.0002000000 YES
12122 -------------------------------------------------------------------------
12123
12124The optimization has not yet converged - more geometry cycles are needed
12125
12126
12127 *************************************************************
12128 * GEOMETRY OPTIMIZATION CYCLE 13 *
12129 *************************************************************
12130---------------------------------
12131CARTESIAN COORDINATES (ANGSTROEM)
12132---------------------------------
12133 C -1.630404 -0.950892 0.000002
12134 C -0.524174 -0.307496 -0.000001
12135 C 0.565093 0.328732 -0.000000
12136 P 1.969490 1.149055 -0.000000
12137 O -2.619639 -1.526638 -0.000001
12138 - 0.001531 -0.037481 -0.006588
12139
12140----------------------------
12141CARTESIAN COORDINATES (A.U.)
12142----------------------------
12143 NO LB ZA FRAG MASS X Y Z
12144 0 C 6.0000 0 12.011 -3.081016 -1.796925 0.000003
12145 1 C 6.0000 0 12.011 -0.990546 -0.581083 -0.000001
12146 2 C 6.0000 0 12.011 1.067872 0.621213 -0.000000
12147 3 P 15.0000 0 30.974 3.721796 2.171399 -0.000000
12148 4 O 8.0000 0 15.999 -4.950400 -2.884928 -0.000002
12149 5 - 0.0000 0 0.000 0.002893 -0.070829 -0.012449
12150
12151--------------------------------
12152INTERNAL COORDINATES (ANGSTROEM)
12153--------------------------------
12154 C 0 0 0 0.000000000000 0.00000000 0.00000000
12155 C 1 0 0 1.279726866547 0.00000000 0.00000000
12156 C 2 1 0 1.261463478078 179.89412198 0.00000000
12157 P 3 2 1 1.626425195080 179.99900332 358.12320700
12158 O 1 2 3 1.144583307403 179.98288685 179.26490987
12159 - 2 1 5 0.591031099599 176.93611376 11.21926296
12160
12161---------------------------
12162INTERNAL COORDINATES (A.U.)
12163---------------------------
12164 C 0 0 0 0.000000000000 0.00000000 0.00000000
12165 C 1 0 0 2.418333303994 0.00000000 0.00000000
12166 C 2 1 0 2.383820501511 179.89412198 0.00000000
12167 P 3 2 1 3.073498196011 179.99900332 358.12320700
12168 O 1 2 3 2.162948988449 179.98288685 179.26490987
12169 - 2 1 5 1.116886914872 176.93611376 11.21926296
12170
12171
12172
12173 ************************************************************
12174 * Program running with 4 parallel MPI-processes *
12175 * working on a common directory *
12176 ************************************************************
12177------------------------------------------------------------------------------
12178 ___
12179 / \ - P O W E R E D B Y -
12180 / \
12181 | | | _ _ __ _____ __ __
12182 | | | | | | | / \ | _ \ | | / |
12183 \ \/ | | | | / \ | | | | | | / /
12184 / \ \ | |__| | / /\ \ | |_| | | |/ /
12185 | | | | __ | / /__\ \ | / | \
12186 | | | | | | | | __ | | \ | |\ \
12187 \ / | | | | | | | | | |\ \ | | \ \
12188 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
12189
12190 - O R C A' S B I G F R I E N D -
12191 &
12192 - I N T E G R A L F E E D E R -
12193
12194 v1 FN, 2020, v2 2021
12195------------------------------------------------------------------------------
12196
12197
12198Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
12199----------------------
12200SHARK INTEGRAL PACKAGE
12201----------------------
12202
12203Number of atoms ... 6
12204Number of basis functions ... 208
12205Number of shells ... 92
12206Maximum angular momentum ... 3
12207Integral batch strategy ... SHARK/LIBINT Hybrid
12208RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
12209Printlevel ... 1
12210Contraction scheme used ... PARTIAL GENERAL contraction
12211Coulomb Range Separation ... NOT USED
12212Exchange Range Separation ... NOT USED
12213Finite Nucleus Model ... NOT USED
12214Auxiliary Coulomb fitting basis ... NOT available
12215Auxiliary J/K fitting basis ... NOT available
12216Auxiliary Correlation fitting basis ... NOT available
12217Auxiliary 'external' fitting basis ... NOT available
12218Integral threshold ... 1.000000e-13
12219Primitive cut-off ... 1.000000e-14
12220Primitive pair pre-selection threshold ... 1.000000e-14
12221
12222Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
12223Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
12224Organizing shell pair data ... done ( 0.0 sec)
12225Shell pair information
12226Total number of shell pairs ... 4278
12227Shell pairs after pre-screening ... 3158
12228Total number of primitive shell pairs ... 5062
12229Primitive shell pairs kept ... 3651
12230 la=0 lb=0: 888 shell pairs
12231 la=1 lb=0: 893 shell pairs
12232 la=1 lb=1: 207 shell pairs
12233 la=2 lb=0: 507 shell pairs
12234 la=2 lb=1: 207 shell pairs
12235 la=2 lb=2: 62 shell pairs
12236 la=3 lb=0: 233 shell pairs
12237 la=3 lb=1: 93 shell pairs
12238 la=3 lb=2: 53 shell pairs
12239 la=3 lb=3: 15 shell pairs
12240
12241Calculating one electron integrals ... done ( 0.0 sec)
12242Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201274889276 Eh
12243
12244SHARK setup successfully completed in 0.2 seconds
12245
12246Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
12247
12248
12249 ************************************************************
12250 * Program running with 4 parallel MPI-processes *
12251 * working on a common directory *
12252 ************************************************************
12253
12254Diagonalization of the overlap matrix:
12255Smallest eigenvalue ... 1.783e-05
12256Time for diagonalization ... 0.002 sec
12257Threshold for overlap eigenvalues ... 1.000e-08
12258Number of eigenvalues below threshold ... 0
12259Time for construction of square roots ... 0.002 sec
12260Total time needed ... 0.004 sec
12261
12262
12263
12264 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
12265
12266
12267
12268 ************************************************************
12269 * Program running with 4 parallel MPI-processes *
12270 * working on a common directory *
12271 ************************************************************
12272-------------------------------------------------------------------------------
12273 ORCA-CASSCF
12274-------------------------------------------------------------------------------
12275
12276Setting up the integral package ... done
12277Building the CAS space ... done (1016 configurations for Mult=2)
12278----------------
12279GENERAL CI SETUP
12280----------------
12281
12282Checking configurations ... done
12283Determining NSOMO,NDOMO and NVMO ... done
12284Building up the tree ... done
12285Building N-1 electron tree ... done
12286Building RI configuration space ... done
12287Analyzing the RI configuration space ... done
12288Determining NDOMO,NSOMO,NVMO for RI space ... done
12289Determination of address arrays ... done
12290Looking for max. no of open shells ... done
12291Setting up coupling coefficient container ... Memory for address arrays ... done
12292Make address arrays ... done
12293Memory for buffers ... done
12294Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
12295Trivial cases - DOMO's ... done ( 0.0 MB)
12296Number of open shells ... 1
12297domo->virtual excitations ... done ( 0.0 MB)
12298domo->somo excitations ... done ( 0.0 MB)
12299somo->virtual excitations ... done ( 0.0 MB)
12300somo->somo excitations ... done ( 0.0 MB)
12301Number of open shells ... 3
12302domo->virtual excitations ... done ( 0.0 MB)
12303domo->somo excitations ... done ( 0.0 MB)
12304somo->virtual excitations ... done ( 0.0 MB)
12305somo->somo excitations ... done ( 0.0 MB)
12306Number of open shells ... 5
12307domo->virtual excitations ... done ( 0.0 MB)
12308domo->somo excitations ... done ( 0.0 MB)
12309somo->virtual excitations ... done ( 0.0 MB)
12310somo->somo excitations ... done ( 0.0 MB)
12311Number of open shells ... 7
12312domo->virtual excitations ... done ( 0.1 MB)
12313domo->somo excitations ... done ( 0.1 MB)
12314somo->virtual excitations ... done ( 0.1 MB)
12315somo->somo excitations ... done ( 0.1 MB)
12316Coupling container construction done
12317done
12318Now recording sub-block dimensions ... done
12319Memory used for TGeneralCI arrays = 0.7 MB
12320 Original space = 0.0
12321 RI space = 0.0
12322 Address arrays = 0.1
12323 Coupling coeffs = 0.5
12324Multiplicity ... 2
12325# of electrons ... 7
12326# of orbitals ... 8
12327# of roots requested ... 1
12328Configuration space:
12329# of configurations ... 1016
12330# of CSF's ... 2352
12331# of rejected configurations ... 0
12332Min. # of SOMOs ... 1
12333Max. # of SOMOs ... 7
12334Max. # of DOMOs ... 3
12335Max. # of VMOs ... 4
12336RI Configuration space:
12337# of configurations ... 1016
12338# of CSF's ... 2352
12339# of rejected configurations ... 0
12340Min. # of SOMOs ... 0
12341Max. # of SOMOs ... 7
12342Max. # of DOMOs ... 3
12343Max. # of VMOs ... 4
12344(N-1) Electron Configuration space:
12345# of configurations ... 784
12346CSF dimensions:
12347 1 SOMOs give 1 CSFs
12348 3 SOMOs give 2 CSFs
12349 5 SOMOs give 5 CSFs
12350 7 SOMOs give 14 CSFs
12351
12352
12353SYSTEM-SPECIFIC SETTINGS:
12354Number of active electrons ... 7
12355Number of active orbitals ... 8
12356Total number of electrons ... 41
12357Total number of orbitals ... 159
12358
12359Determined orbital ranges:
12360 Internal 0 - 16 ( 17 orbitals)
12361 Active 17 - 24 ( 8 orbitals)
12362 External 25 - 158 ( 134 orbitals)
12363Number of rotation parameters ... 3486
12364
12365CI-STEP:
12366CI strategy ... General CI
12367Number of multiplicity blocks ... 1
12368BLOCK 1 WEIGHT= 1.0000
12369 Multiplicity ... 2
12370 #(Configurations) ... 1016
12371 #(CSFs) ... 2352
12372 #(Roots) ... 1
12373 ROOT=0 WEIGHT= 1.000000
12374
12375 PrintLevel ... 1
12376 N(GuessMat) ... 512
12377 MaxDim(CI) ... 10
12378 MaxIter(CI) ... 64
12379 Energy Tolerance CI ... 1.00e-08
12380 Residual Tolerance CI ... 1.00e-08
12381 Shift(CI) ... 1.00e-04
12382
12383INTEGRAL-TRANSFORMATION-STEP:
12384 Algorithm ... EXACT
12385
12386ORBITAL-IMPROVEMENT-STEP:
12387 Algorithm ... SuperCI(PT)
12388 Default Parametrization ... CAYLEY
12389 Act-Act rotations ... depends on algorithm used
12390
12391 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
12392 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
12393
12394 MaxRot ... 2.00e-01
12395 Max. no of vectors (DIIS) ... 15
12396 DThresh (cut-off) metric ... 1.00e-06
12397 Switch step at gradient ... 3.00e-02
12398 Switch step at iteration ... 50
12399 Switch step to ... SuperCI(PT)
12400
12401SCF-SETTINGS:
12402 Incremental ... on
12403 RIJCOSX approximation ... off
12404 RI-JK approximation ... off
12405 AO integral handling ... DIRECT
12406 Integral Neglect Thresh ... 1.00e-13
12407 Primitive cutoff TCut ... 1.00e-14
12408 Energy convergence tolerance ... 1.00e-07
12409 Orbital gradient convergence ... 1.00e-05
12410 Max. number of iterations ... 75
12411
12412
12413FINAL ORBITALS:
12414 Active Orbitals ... natural
12415 Internal Orbitals ... canonical
12416 External Orbitals ... canonical
12417
12418------------------
12419CAS-SCF ITERATIONS
12420------------------
12421
12422
12423MACRO-ITERATION 1:
12424 --- Inactive Energy E0 = -516.90642113 Eh
12425CI-ITERATION 0:
12426 -529.220217987 0.026898391117 ( 0.00)
12427CI-ITERATION 1:
12428 -529.225917275 0.000186420350 ( 0.00)
12429CI-ITERATION 2:
12430 -529.225958104 0.000003045583 ( 0.00)
12431CI-ITERATION 3:
12432 -529.225958748 0.000000033580 ( 0.00)
12433CI-ITERATION 4:
12434 -529.225958756 0.000000000218 ( 0.00)
12435 CI-PROBLEM SOLVED
12436 DENSITIES MADE
12437
12438 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
12439
12440BLOCK 1 MULT= 2 NROOTS= 1
12441ROOT 0: E= -529.2259587556 Eh
12442 0.97333 [ 0]: 22210000
12443 0.00897 [ 24]: 22012000
12444 0.00804 [ 70]: 21111100
12445 0.00438 [ 634]: 02210020
12446 0.00336 [ 148]: 20210200
12447
12448 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
12449
12450 E(CAS)= -529.225958756 Eh DE= 0.000000e+00
12451 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
12452 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
12453 ||g|| = 3.902963e-04 Max(G)= 1.829870e-04 Rot=149,14
12454 --- Orbital Update [SuperCI(PT)]
12455 --- Canonicalize Internal Space
12456 --- Canonicalize External Space
12457 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000276562 Max(X)(18,13) = 0.000118317
12458 --- SFit(Active Orbitals)
12459
12460MACRO-ITERATION 2:
12461 --- Inactive Energy E0 = -516.90642145 Eh
12462CI-ITERATION 0:
12463 -529.220217991 0.026898426449 ( 0.00)
12464CI-ITERATION 1:
12465 -529.225917285 0.000186420410 ( 0.00)
12466CI-ITERATION 2:
12467 -529.225958114 0.000003045586 ( 0.00)
12468CI-ITERATION 3:
12469 -529.225958759 0.000000033580 ( 0.00)
12470CI-ITERATION 4:
12471 -529.225958766 0.000000000218 ( 0.00)
12472 CI-PROBLEM SOLVED
12473 DENSITIES MADE
12474 E(CAS)= -529.225958766 Eh DE= -1.015201e-08
12475 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
12476 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
12477 ||g|| = 1.660109e-04 Max(G)= 1.472185e-04 Rot=24,14
12478 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
12479 --- FINALIZING ORBITALS ---
12480 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
12481 --- Forming Natural Orbitals
12482 --- Canonicalize Internal Space
12483 --- Canonicalize External Space
12484
12485MACRO-ITERATION 3:
12486 --- Inactive Energy E0 = -516.90642145 Eh
12487 --- All densities will be recomputed
12488CI-ITERATION 0:
12489 -529.220217991 0.026898426894 ( 0.00)
12490CI-ITERATION 1:
12491 -529.225917285 0.000186420401 ( 0.00)
12492CI-ITERATION 2:
12493 -529.225958114 0.000003045585 ( 0.00)
12494CI-ITERATION 3:
12495 -529.225958759 0.000000033580 ( 0.00)
12496CI-ITERATION 4:
12497 -529.225958766 0.000000000218 ( 0.00)
12498 CI-PROBLEM SOLVED
12499 DENSITIES MADE
12500 E(CAS)= -529.225958766 Eh DE= -1.364242e-12
12501 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
12502 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
12503 ||g|| = 1.660109e-04 Max(G)= -1.472187e-04 Rot=24,14
12504--------------
12505CASSCF RESULTS
12506--------------
12507
12508Final CASSCF energy : -529.225958766 Eh -14400.9705 eV
12509
12510
12511---------------------------------------------
12512CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
12513---------------------------------------------
12514
12515ROOT 0: E= -529.2259587657 Eh
12516 0.97333 [ 0]: 22210000
12517 0.00897 [ 24]: 22012000
12518 0.00804 [ 70]: 21111100
12519 0.00438 [ 634]: 02210020
12520 0.00336 [ 148]: 20210200
12521
12522
12523--------------
12524DENSITY MATRIX
12525--------------
12526
12527 0 1 2 3 4 5
12528 0 1.990732 0.000000 0.000000 0.000000 0.000000 0.000000
12529 1 0.000000 1.982844 0.000000 -0.000000 0.000000 -0.000000
12530 2 0.000000 0.000000 1.972854 -0.000000 0.000000 0.000000
12531 3 0.000000 -0.000000 -0.000000 1.000000 0.000000 -0.000000
12532 4 0.000000 0.000000 0.000000 0.000000 0.026728 -0.000000
12533 5 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.015525
12534 6 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
12535 7 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
12536 6 7
12537 0 0.000000 0.000000
12538 1 0.000000 0.000000
12539 2 -0.000000 -0.000000
12540 3 -0.000000 -0.000000
12541 4 -0.000000 -0.000000
12542 5 0.000000 0.000000
12543 6 0.009268 0.000000
12544 7 0.000000 0.002049
12545Trace of the electron density: 7.000000
12546Extracting Spin-Density from 2-RDM (MULT=2) ... done
12547
12548-------------------
12549SPIN-DENSITY MATRIX
12550-------------------
12551
12552 0 1 2 3 4 5
12553 0 0.000193 -0.000004 0.000000 0.000010 -0.000005 -0.000238
12554 1 -0.000004 -0.000003 -0.000000 -0.000004 0.000000 0.000044
12555 2 0.000000 -0.000000 -0.000001 0.000000 -0.000041 0.000000
12556 3 0.000010 -0.000004 0.000000 0.999613 0.000000 -0.000008
12557 4 -0.000005 0.000000 -0.000041 0.000000 0.000001 0.000000
12558 5 -0.000238 0.000044 0.000000 -0.000008 0.000000 0.000003
12559 6 -0.014805 0.000342 -0.000001 0.000005 0.000000 0.000001
12560 7 -0.000010 -0.000252 0.000000 -0.000000 -0.000000 0.000000
12561 6 7
12562 0 -0.014805 -0.000010
12563 1 0.000342 -0.000252
12564 2 -0.000001 0.000000
12565 3 0.000005 -0.000000
12566 4 0.000000 -0.000000
12567 5 0.000001 0.000000
12568 6 0.000194 -0.000001
12569 7 -0.000001 0.000000
12570Trace of the spin density: 1.000000
12571
12572-----------------
12573ENERGY COMPONENTS
12574-----------------
12575
12576One electron energy : -1017.026152938 Eh -27674.6886 eV
12577Two electron energy : 341.598919283 Eh 9295.3792 eV
12578Nuclear repulsion energy : 146.201274889 Eh 3978.3389 eV
12579 ----------------
12580 -529.225958766
12581
12582Kinetic energy : 529.180238230 Eh 14399.7264 eV
12583Potential energy : -1058.406196996 Eh -28800.6968 eV
12584Virial ratio : -2.000086399
12585 ----------------
12586 -529.225958766
12587
12588Core energy : -516.906421454 Eh -14065.7388 eV
12589
12590
12591----------------------------
12592LOEWDIN REDUCED ACTIVE MOs
12593----------------------------
12594
12595 12 13 14 15 16 17
12596 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
12597 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
12598 -------- -------- -------- -------- -------- --------
12599 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
12600 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
12601 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
12602 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
12603 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
12604 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
12605 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
12606 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
12607 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
12608 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
12609 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
12610 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
12611 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
12612 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
12613 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
12614
12615 18 19 20 21 22 23
12616 -1.04737 -0.61309 -0.18104 0.52659 1.06260 0.80332
12617 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
12618 -------- -------- -------- -------- -------- --------
12619 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
12620 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
12621 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
12622 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
12623 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
12624 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
12625 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
12626 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
12627 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
12628 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
12629 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
12630 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
12631 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
12632 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
12633 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
12634 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
12635 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
12636
12637 24 25 26 27 28 29
12638 1.87559 0.05995 0.15985 0.22547 0.27501 0.29593
12639 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
12640 -------- -------- -------- -------- -------- --------
12641 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
12642 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
12643 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
12644 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
12645 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
12646 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
12647 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
12648 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
12649 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
12650 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
12651 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
12652 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
12653 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
12654 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
12655 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
12656 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
12657 3 P px 0.0 0.0 7.2 18.5 15.5 0.0
12658 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
12659 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
12660 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
12661 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
12662 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
12663 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
12664 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
12665 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
12666 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
12667
12668
12669-------------------------------------------------------------
12670 Forming the transition density ... done in 0.000388 sec
12671-------------------------------------------------------------
12672
12673
12674
12675==========================================
12676CASSCF UV, CD spectra and dipole moments
12677==========================================
12678-------------------
12679ABSORPTION SPECTRUM
12680-------------------
12681
12682Center of mass = ( 0.0000, 0.0000, -0.0000)
12683Nuclear contribution to the dipole moment = -1.798469, -1.049251, -0.000000 au
12684
12685Calculating the Dipole integrals ... done
12686Transforming integrals ... done
12687Calculating the Linear Momentum integrals ... done
12688Transforming integrals ... done
12689Calculating the Angular Momentum integrals ... done
12690Transforming integrals ... done
12691
12692------------------------------------------------------------------------------
12693 DIPOLE MOMENTS
12694------------------------------------------------------------------------------
12695 Root Block TX TY TZ |T|
12696 (Debye) (Debye) (Debye) (Debye)
12697------------------------------------------------------------------------------
12698 0 0 -0.10024 -0.05672 -0.00011 0.11517
12699
12700--------------
12701CASSCF TIMINGS
12702--------------
12703
12704Total time ... 12.9 sec
12705Sum of individual times ... 12.8 sec ( 98.9%)
12706
12707Calculation of AO operators
12708 F(Core) operator ... 2.6 sec ( 19.8%)
12709 G(Act) operator ... 2.5 sec ( 19.7%)
12710 J(AO) operators ... 0.0 sec ( 0.0%)
12711Calculation of MO transformed quantities
12712 J(MO) operators ... 7.4 sec ( 57.2%)
12713 (pq|rs) integrals ... 0.0 sec ( 0.0%)
12714 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
12715Configuration interaction steps
12716 CI-setup phase ... 0.0 sec ( 0.1%)
12717 CI-solution phase ... 0.3 sec ( 2.0%)
12718 Generation of densities ... 0.0 sec ( 0.1%)
12719Orbital improvement steps
12720 Orbital gradient ... 0.0 sec ( 0.0%)
12721 O(1) converger ... 0.0 sec ( 0.0%)
12722Properties ... 0.0 sec ( 0.0%)
12723 SOC integral calculation ... 0.0 sec ( 0.0%)
12724 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
12725 SOC RMEs ... 0.0 sec ( 0.0%)
12726
12727Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
12728
12729------------------------- --------------------
12730FINAL SINGLE POINT ENERGY -529.225958765739
12731------------------------- --------------------
12732
12733
12734
12735 ************************************************************
12736 * Program running with 4 parallel MPI-processes *
12737 * working on a common directory *
12738 ************************************************************
12739------------------------------------------------------------------------------
12740 ORCA SCF GRADIENT CALCULATION
12741------------------------------------------------------------------------------
12742
12743Gradient of the Hartree-Fock SCF energy:
12744Hartree-Fock type ... CASSCF
12745Number of electrons in CAS ... 7
12746Number of orbitals in CAS ... 8
12747File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
12748Number of operators ... 1
12749Number of atoms ... 6
12750Basis set dimensions ... 159
12751Integral neglect threshold ... 1.0e-13
12752Integral primitive cutoff ... 1.0e-14
12753SHARK Integral package ... ON
12754
12755Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
12756HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
12757Two-Electron gradient (SHARK) ... done ( 6.4 sec)
12758
12759------------------
12760CARTESIAN GRADIENT
12761------------------
12762
12763 1 C : -0.000019183 0.000035867 0.000002063
12764 2 C : -0.000033037 0.000069984 0.000007208
12765 3 C : 0.000047490 -0.000097639 -0.000000445
12766 4 P : 0.000001193 -0.000002431 -0.000005019
12767 5 O : 0.000003537 -0.000005782 -0.000003807
12768 6 - : 0.000000000 0.000000000 0.000000000
12769
12770Difference to translation invariance:
12771 : -0.0000000000 -0.0000000000 0.0000000000
12772
12773Difference to rotation invariance:
12774 : -0.0000080845 0.0000137998 -0.0003400772
12775
12776Norm of the cartesian gradient ... 0.0001399342
12777RMS gradient ... 0.0000329828
12778MAX gradient ... 0.0000976390
12779
12780-------
12781TIMINGS
12782-------
12783
12784Total SCF gradient time ... 6.502 sec
12785
12786One electron gradient .... 0.018 sec ( 0.3%)
12787Two electron gradient .... 6.388 sec ( 98.2%)
12788
12789Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
12790------------------------------------------------------------------------------
12791 ORCA GEOMETRY RELAXATION STEP
12792------------------------------------------------------------------------------
12793
12794Reading the OPT-File ....done
12795Number of atoms .... 6
12796Number of degrees of freedom .... 18
12797Current Energy .... -529.225958766 Eh
12798Current gradient norm .... 0.000139934 Eh/bohr
12799# of structures/gradients available .... 13
12800# of structures/gradients to be used .... 10
12801First structure used .... 3
12802Maximum allowed component of the step .... 0.300
12803Making redundant internal coordinates ... done
12804Evaluating the coordinates ... done
12805Calculating the B-matrix .... done
12806Evaluating the initial hessian ... done
12807Transforming the gradients ....done
12808Building the approximate hessian ....(BFGS)done
12809Eigenvalues of the approximate hessian:
12810 -0.027057 0.565052 1.198595 3.435940 7.112380 7.348631
12811 7.884455 12.494486 13.962765 22.008582 28.651527 42.097954
12812 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
12813
12814computing the step ....done
12815
12816The length of the step is .... 0.000006
12817Storing new coordinates ....done
12818The predicted energy change is .... -0.000000000
12819Previously predicted energy change .... -0.000000000
12820Actually observed energy change .... -0.000000011
12821Ratio of predicted to observed change .... 34.043013422
12822
12823 .--------------------.
12824 ----------------------|Geometry convergence|-------------------------
12825 Item value Tolerance Converged
12826 ---------------------------------------------------------------------
12827 Energy change -0.0000000106 0.0000000100 NO
12828 RMS gradient 0.0000329828 0.0000080000 NO
12829 MAX gradient 0.0000976390 0.0000300000 NO
12830 RMS step 0.0000015114 0.0001000000 YES
12831 MAX step 0.0000044335 0.0002000000 YES
12832 -------------------------------------------------------------------------
12833
12834The optimization has not yet converged - more geometry cycles are needed
12835
12836
12837 *************************************************************
12838 * GEOMETRY OPTIMIZATION CYCLE 14 *
12839 *************************************************************
12840---------------------------------
12841CARTESIAN COORDINATES (ANGSTROEM)
12842---------------------------------
12843 C -1.630404 -0.950893 0.000002
12844 C -0.524174 -0.307497 -0.000001
12845 C 0.565093 0.328734 0.000000
12846 P 1.969490 1.149055 -0.000000
12847 O -2.619640 -1.526638 -0.000001
12848 - 0.001531 -0.037481 -0.006588
12849
12850----------------------------
12851CARTESIAN COORDINATES (A.U.)
12852----------------------------
12853 NO LB ZA FRAG MASS X Y Z
12854 0 C 6.0000 0 12.011 -3.081016 -1.796927 0.000003
12855 1 C 6.0000 0 12.011 -0.990545 -0.581086 -0.000002
12856 2 C 6.0000 0 12.011 1.067870 0.621217 0.000001
12857 3 P 15.0000 0 30.974 3.721797 2.171398 -0.000000
12858 4 O 8.0000 0 15.999 -4.950402 -2.884927 -0.000002
12859 5 - 0.0000 0 0.000 0.002894 -0.070829 -0.012449
12860
12861--------------------------------
12862INTERNAL COORDINATES (ANGSTROEM)
12863--------------------------------
12864 C 0 0 0 0.000000000000 0.00000000 0.00000000
12865 C 1 0 0 1.279727437391 0.00000000 0.00000000
12866 C 2 1 0 1.261463958822 179.89388909 0.00000000
12867 P 3 2 1 1.626425210697 179.99929241 354.10251850
12868 O 1 2 3 1.144583227246 179.98291266 179.24938495
12869 - 2 1 5 0.591031272778 176.93635398 11.18592726
12870
12871---------------------------
12872INTERNAL COORDINATES (A.U.)
12873---------------------------
12874 C 0 0 0 0.000000000000 0.00000000 0.00000000
12875 C 1 0 0 2.418334382733 0.00000000 0.00000000
12876 C 2 1 0 2.383821409987 179.89388909 0.00000000
12877 P 3 2 1 3.073498225522 179.99929241 354.10251850
12878 O 1 2 3 2.162948836974 179.98291266 179.24938495
12879 - 2 1 5 1.116887242133 176.93635398 11.18592726
12880
12881
12882
12883 ************************************************************
12884 * Program running with 4 parallel MPI-processes *
12885 * working on a common directory *
12886 ************************************************************
12887------------------------------------------------------------------------------
12888 ___
12889 / \ - P O W E R E D B Y -
12890 / \
12891 | | | _ _ __ _____ __ __
12892 | | | | | | | / \ | _ \ | | / |
12893 \ \/ | | | | / \ | | | | | | / /
12894 / \ \ | |__| | / /\ \ | |_| | | |/ /
12895 | | | | __ | / /__\ \ | / | \
12896 | | | | | | | | __ | | \ | |\ \
12897 \ / | | | | | | | | | |\ \ | | \ \
12898 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
12899
12900 - O R C A' S B I G F R I E N D -
12901 &
12902 - I N T E G R A L F E E D E R -
12903
12904 v1 FN, 2020, v2 2021
12905------------------------------------------------------------------------------
12906
12907
12908Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
12909----------------------
12910SHARK INTEGRAL PACKAGE
12911----------------------
12912
12913Number of atoms ... 6
12914Number of basis functions ... 208
12915Number of shells ... 92
12916Maximum angular momentum ... 3
12917Integral batch strategy ... SHARK/LIBINT Hybrid
12918RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
12919Printlevel ... 1
12920Contraction scheme used ... PARTIAL GENERAL contraction
12921Coulomb Range Separation ... NOT USED
12922Exchange Range Separation ... NOT USED
12923Finite Nucleus Model ... NOT USED
12924Auxiliary Coulomb fitting basis ... NOT available
12925Auxiliary J/K fitting basis ... NOT available
12926Auxiliary Correlation fitting basis ... NOT available
12927Auxiliary 'external' fitting basis ... NOT available
12928Integral threshold ... 1.000000e-13
12929Primitive cut-off ... 1.000000e-14
12930Primitive pair pre-selection threshold ... 1.000000e-14
12931
12932Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
12933Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
12934Organizing shell pair data ... done ( 0.0 sec)
12935Shell pair information
12936Total number of shell pairs ... 4278
12937Shell pairs after pre-screening ... 3158
12938Total number of primitive shell pairs ... 5062
12939Primitive shell pairs kept ... 3651
12940 la=0 lb=0: 888 shell pairs
12941 la=1 lb=0: 893 shell pairs
12942 la=1 lb=1: 207 shell pairs
12943 la=2 lb=0: 507 shell pairs
12944 la=2 lb=1: 207 shell pairs
12945 la=2 lb=2: 62 shell pairs
12946 la=3 lb=0: 233 shell pairs
12947 la=3 lb=1: 93 shell pairs
12948 la=3 lb=2: 53 shell pairs
12949 la=3 lb=3: 15 shell pairs
12950
12951Calculating one electron integrals ... done ( 0.0 sec)
12952Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201248782224 Eh
12953
12954SHARK setup successfully completed in 0.2 seconds
12955
12956Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
12957
12958
12959 ************************************************************
12960 * Program running with 4 parallel MPI-processes *
12961 * working on a common directory *
12962 ************************************************************
12963
12964Diagonalization of the overlap matrix:
12965Smallest eigenvalue ... 1.783e-05
12966Time for diagonalization ... 0.005 sec
12967Threshold for overlap eigenvalues ... 1.000e-08
12968Number of eigenvalues below threshold ... 0
12969Time for construction of square roots ... 0.002 sec
12970Total time needed ... 0.007 sec
12971
12972
12973
12974 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
12975
12976
12977
12978 ************************************************************
12979 * Program running with 4 parallel MPI-processes *
12980 * working on a common directory *
12981 ************************************************************
12982-------------------------------------------------------------------------------
12983 ORCA-CASSCF
12984-------------------------------------------------------------------------------
12985
12986Setting up the integral package ... done
12987Building the CAS space ... done (1016 configurations for Mult=2)
12988----------------
12989GENERAL CI SETUP
12990----------------
12991
12992Checking configurations ... done
12993Determining NSOMO,NDOMO and NVMO ... done
12994Building up the tree ... done
12995Building N-1 electron tree ... done
12996Building RI configuration space ... done
12997Analyzing the RI configuration space ... done
12998Determining NDOMO,NSOMO,NVMO for RI space ... done
12999Determination of address arrays ... done
13000Looking for max. no of open shells ... done
13001Setting up coupling coefficient container ... Memory for address arrays ... done
13002Make address arrays ... done
13003Memory for buffers ... done
13004Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
13005Trivial cases - DOMO's ... done ( 0.0 MB)
13006Number of open shells ... 1
13007domo->virtual excitations ... done ( 0.0 MB)
13008domo->somo excitations ... done ( 0.0 MB)
13009somo->virtual excitations ... done ( 0.0 MB)
13010somo->somo excitations ... done ( 0.0 MB)
13011Number of open shells ... 3
13012domo->virtual excitations ... done ( 0.0 MB)
13013domo->somo excitations ... done ( 0.0 MB)
13014somo->virtual excitations ... done ( 0.0 MB)
13015somo->somo excitations ... done ( 0.0 MB)
13016Number of open shells ... 5
13017domo->virtual excitations ... done ( 0.0 MB)
13018domo->somo excitations ... done ( 0.0 MB)
13019somo->virtual excitations ... done ( 0.0 MB)
13020somo->somo excitations ... done ( 0.0 MB)
13021Number of open shells ... 7
13022domo->virtual excitations ... done ( 0.1 MB)
13023domo->somo excitations ... done ( 0.1 MB)
13024somo->virtual excitations ... done ( 0.1 MB)
13025somo->somo excitations ... done ( 0.1 MB)
13026Coupling container construction done
13027done
13028Now recording sub-block dimensions ... done
13029Memory used for TGeneralCI arrays = 0.7 MB
13030 Original space = 0.0
13031 RI space = 0.0
13032 Address arrays = 0.1
13033 Coupling coeffs = 0.5
13034Multiplicity ... 2
13035# of electrons ... 7
13036# of orbitals ... 8
13037# of roots requested ... 1
13038Configuration space:
13039# of configurations ... 1016
13040# of CSF's ... 2352
13041# of rejected configurations ... 0
13042Min. # of SOMOs ... 1
13043Max. # of SOMOs ... 7
13044Max. # of DOMOs ... 3
13045Max. # of VMOs ... 4
13046RI Configuration space:
13047# of configurations ... 1016
13048# of CSF's ... 2352
13049# of rejected configurations ... 0
13050Min. # of SOMOs ... 0
13051Max. # of SOMOs ... 7
13052Max. # of DOMOs ... 3
13053Max. # of VMOs ... 4
13054(N-1) Electron Configuration space:
13055# of configurations ... 784
13056CSF dimensions:
13057 1 SOMOs give 1 CSFs
13058 3 SOMOs give 2 CSFs
13059 5 SOMOs give 5 CSFs
13060 7 SOMOs give 14 CSFs
13061
13062
13063SYSTEM-SPECIFIC SETTINGS:
13064Number of active electrons ... 7
13065Number of active orbitals ... 8
13066Total number of electrons ... 41
13067Total number of orbitals ... 159
13068
13069Determined orbital ranges:
13070 Internal 0 - 16 ( 17 orbitals)
13071 Active 17 - 24 ( 8 orbitals)
13072 External 25 - 158 ( 134 orbitals)
13073Number of rotation parameters ... 3486
13074
13075CI-STEP:
13076CI strategy ... General CI
13077Number of multiplicity blocks ... 1
13078BLOCK 1 WEIGHT= 1.0000
13079 Multiplicity ... 2
13080 #(Configurations) ... 1016
13081 #(CSFs) ... 2352
13082 #(Roots) ... 1
13083 ROOT=0 WEIGHT= 1.000000
13084
13085 PrintLevel ... 1
13086 N(GuessMat) ... 512
13087 MaxDim(CI) ... 10
13088 MaxIter(CI) ... 64
13089 Energy Tolerance CI ... 1.00e-08
13090 Residual Tolerance CI ... 1.00e-08
13091 Shift(CI) ... 1.00e-04
13092
13093INTEGRAL-TRANSFORMATION-STEP:
13094 Algorithm ... EXACT
13095
13096ORBITAL-IMPROVEMENT-STEP:
13097 Algorithm ... SuperCI(PT)
13098 Default Parametrization ... CAYLEY
13099 Act-Act rotations ... depends on algorithm used
13100
13101 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
13102 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
13103
13104 MaxRot ... 2.00e-01
13105 Max. no of vectors (DIIS) ... 15
13106 DThresh (cut-off) metric ... 1.00e-06
13107 Switch step at gradient ... 3.00e-02
13108 Switch step at iteration ... 50
13109 Switch step to ... SuperCI(PT)
13110
13111SCF-SETTINGS:
13112 Incremental ... on
13113 RIJCOSX approximation ... off
13114 RI-JK approximation ... off
13115 AO integral handling ... DIRECT
13116 Integral Neglect Thresh ... 1.00e-13
13117 Primitive cutoff TCut ... 1.00e-14
13118 Energy convergence tolerance ... 1.00e-07
13119 Orbital gradient convergence ... 1.00e-05
13120 Max. number of iterations ... 75
13121
13122
13123FINAL ORBITALS:
13124 Active Orbitals ... natural
13125 Internal Orbitals ... canonical
13126 External Orbitals ... canonical
13127
13128------------------
13129CAS-SCF ITERATIONS
13130------------------
13131
13132
13133MACRO-ITERATION 1:
13134 --- Inactive Energy E0 = -516.90642144 Eh
13135CI-ITERATION 0:
13136 -529.220217996 0.026898403851 ( 0.00)
13137CI-ITERATION 1:
13138 -529.225917287 0.000186420391 ( 0.00)
13139CI-ITERATION 2:
13140 -529.225958115 0.000003045584 ( 0.00)
13141CI-ITERATION 3:
13142 -529.225958760 0.000000033580 ( 0.00)
13143CI-ITERATION 4:
13144 -529.225958767 0.000000000218 ( 0.00)
13145 CI-PROBLEM SOLVED
13146 DENSITIES MADE
13147
13148 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
13149
13150BLOCK 1 MULT= 2 NROOTS= 1
13151ROOT 0: E= -529.2259587669 Eh
13152 0.97333 [ 0]: 22210000
13153 0.00897 [ 24]: 22012000
13154 0.00804 [ 70]: 21111100
13155 0.00438 [ 634]: 02210020
13156 0.00336 [ 148]: 20210200
13157
13158 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
13159
13160 E(CAS)= -529.225958767 Eh DE= 0.000000e+00
13161 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
13162 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
13163 ||g|| = 1.248115e-04 Max(G)= -7.516564e-05 Rot=24,14
13164 --- Orbital Update [SuperCI(PT)]
13165 --- Canonicalize Internal Space
13166 --- Canonicalize External Space
13167 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000301042 Max(X)(18,13) = -0.000129937
13168 --- SFit(Active Orbitals)
13169
13170MACRO-ITERATION 2:
13171 --- Inactive Energy E0 = -516.90642122 Eh
13172CI-ITERATION 0:
13173 -529.220218000 0.026898423144 ( 0.00)
13174CI-ITERATION 1:
13175 -529.225917294 0.000186420383 ( 0.00)
13176CI-ITERATION 2:
13177 -529.225958122 0.000003045588 ( 0.00)
13178CI-ITERATION 3:
13179 -529.225958767 0.000000033580 ( 0.00)
13180CI-ITERATION 4:
13181 -529.225958774 0.000000000218 ( 0.00)
13182 CI-PROBLEM SOLVED
13183 DENSITIES MADE
13184 E(CAS)= -529.225958774 Eh DE= -7.232302e-09
13185 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
13186 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
13187 ||g|| = 8.763324e-05 Max(G)= -3.895857e-05 Rot=24,14
13188 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
13189 --- FINALIZING ORBITALS ---
13190 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
13191 --- Forming Natural Orbitals
13192 --- Canonicalize Internal Space
13193 --- Canonicalize External Space
13194
13195MACRO-ITERATION 3:
13196 --- Inactive Energy E0 = -516.90642122 Eh
13197 --- All densities will be recomputed
13198CI-ITERATION 0:
13199 -529.220218000 0.026898423020 ( 0.00)
13200CI-ITERATION 1:
13201 -529.225917294 0.000186420414 ( 0.00)
13202CI-ITERATION 2:
13203 -529.225958122 0.000003045588 ( 0.00)
13204CI-ITERATION 3:
13205 -529.225958767 0.000000033580 ( 0.00)
13206CI-ITERATION 4:
13207 -529.225958774 0.000000000218 ( 0.00)
13208 CI-PROBLEM SOLVED
13209 DENSITIES MADE
13210 E(CAS)= -529.225958774 Eh DE= 4.547474e-13
13211 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
13212 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
13213 ||g|| = 8.763325e-05 Max(G)= 3.895853e-05 Rot=24,14
13214--------------
13215CASSCF RESULTS
13216--------------
13217
13218Final CASSCF energy : -529.225958774 Eh -14400.9705 eV
13219
13220
13221---------------------------------------------
13222CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
13223---------------------------------------------
13224
13225ROOT 0: E= -529.2259587741 Eh
13226 0.97333 [ 0]: 22210000
13227 0.00897 [ 24]: 22012000
13228 0.00804 [ 70]: 21111100
13229 0.00438 [ 634]: 02210020
13230 0.00336 [ 148]: 20210200
13231
13232
13233--------------
13234DENSITY MATRIX
13235--------------
13236
13237 0 1 2 3 4 5
13238 0 1.990732 0.000000 -0.000000 -0.000000 0.000000 0.000000
13239 1 0.000000 1.982844 0.000000 0.000000 0.000000 -0.000000
13240 2 -0.000000 0.000000 1.972854 -0.000000 0.000000 0.000000
13241 3 -0.000000 0.000000 -0.000000 1.000000 0.000000 0.000000
13242 4 0.000000 0.000000 0.000000 0.000000 0.026728 -0.000000
13243 5 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.015525
13244 6 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
13245 7 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
13246 6 7
13247 0 -0.000000 0.000000
13248 1 -0.000000 -0.000000
13249 2 -0.000000 -0.000000
13250 3 0.000000 0.000000
13251 4 -0.000000 -0.000000
13252 5 -0.000000 -0.000000
13253 6 0.009268 -0.000000
13254 7 -0.000000 0.002049
13255Trace of the electron density: 7.000000
13256Extracting Spin-Density from 2-RDM (MULT=2) ... done
13257
13258-------------------
13259SPIN-DENSITY MATRIX
13260-------------------
13261
13262 0 1 2 3 4 5
13263 0 0.000193 -0.000004 -0.000000 -0.000010 0.000005 -0.000238
13264 1 -0.000004 -0.000003 0.000000 0.000005 -0.000000 0.000044
13265 2 -0.000000 0.000000 -0.000001 0.000000 -0.000041 -0.000000
13266 3 -0.000010 0.000005 0.000000 0.999613 0.000000 0.000008
13267 4 0.000005 -0.000000 -0.000041 0.000000 0.000001 -0.000000
13268 5 -0.000238 0.000044 -0.000000 0.000008 -0.000000 0.000003
13269 6 0.014805 -0.000342 -0.000001 0.000005 0.000000 -0.000001
13270 7 -0.000010 -0.000252 -0.000000 0.000000 0.000000 0.000000
13271 6 7
13272 0 0.014805 -0.000010
13273 1 -0.000342 -0.000252
13274 2 -0.000001 -0.000000
13275 3 0.000005 0.000000
13276 4 0.000000 0.000000
13277 5 -0.000001 0.000000
13278 6 0.000194 0.000001
13279 7 0.000001 0.000000
13280Trace of the spin density: 1.000000
13281
13282-----------------
13283ENERGY COMPONENTS
13284-----------------
13285
13286One electron energy : -1017.026101638 Eh -27674.6872 eV
13287Two electron energy : 341.598894082 Eh 9295.3785 eV
13288Nuclear repulsion energy : 146.201248782 Eh 3978.3382 eV
13289 ----------------
13290 -529.225958774
13291
13292Kinetic energy : 529.180236243 Eh 14399.7263 eV
13293Potential energy : -1058.406195017 Eh -28800.6968 eV
13294Virial ratio : -2.000086403
13295 ----------------
13296 -529.225958774
13297
13298Core energy : -516.906421224 Eh -14065.7388 eV
13299
13300
13301----------------------------
13302LOEWDIN REDUCED ACTIVE MOs
13303----------------------------
13304
13305 12 13 14 15 16 17
13306 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
13307 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
13308 -------- -------- -------- -------- -------- --------
13309 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
13310 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
13311 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
13312 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
13313 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
13314 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
13315 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
13316 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
13317 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
13318 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
13319 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
13320 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
13321 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
13322 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
13323 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
13324
13325 18 19 20 21 22 23
13326 -1.04737 -0.61309 -0.18104 0.52659 1.06260 0.80332
13327 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
13328 -------- -------- -------- -------- -------- --------
13329 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
13330 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
13331 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
13332 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
13333 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
13334 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
13335 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
13336 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
13337 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
13338 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
13339 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
13340 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
13341 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
13342 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
13343 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
13344 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
13345 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
13346
13347 24 25 26 27 28 29
13348 1.87559 0.05995 0.15985 0.22547 0.27501 0.29593
13349 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
13350 -------- -------- -------- -------- -------- --------
13351 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
13352 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
13353 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
13354 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
13355 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
13356 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
13357 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
13358 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
13359 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
13360 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
13361 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
13362 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
13363 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
13364 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
13365 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
13366 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
13367 3 P px 0.0 0.0 7.2 18.5 15.5 0.0
13368 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
13369 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
13370 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
13371 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
13372 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
13373 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
13374 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
13375 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
13376 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
13377
13378
13379-------------------------------------------------------------
13380 Forming the transition density ... done in 0.000384 sec
13381-------------------------------------------------------------
13382
13383
13384
13385==========================================
13386CASSCF UV, CD spectra and dipole moments
13387==========================================
13388-------------------
13389ABSORPTION SPECTRUM
13390-------------------
13391
13392Center of mass = ( 0.0000, 0.0000, -0.0000)
13393Nuclear contribution to the dipole moment = -1.798469, -1.049251, 0.000000 au
13394
13395Calculating the Dipole integrals ... done
13396Transforming integrals ... done
13397Calculating the Linear Momentum integrals ... done
13398Transforming integrals ... done
13399Calculating the Angular Momentum integrals ... done
13400Transforming integrals ... done
13401
13402------------------------------------------------------------------------------
13403 DIPOLE MOMENTS
13404------------------------------------------------------------------------------
13405 Root Block TX TY TZ |T|
13406 (Debye) (Debye) (Debye) (Debye)
13407------------------------------------------------------------------------------
13408 0 0 -0.10023 -0.05673 -0.00012 0.11517
13409
13410--------------
13411CASSCF TIMINGS
13412--------------
13413
13414Total time ... 12.9 sec
13415Sum of individual times ... 12.7 sec ( 98.8%)
13416
13417Calculation of AO operators
13418 F(Core) operator ... 2.6 sec ( 19.8%)
13419 G(Act) operator ... 2.5 sec ( 19.8%)
13420 J(AO) operators ... 0.0 sec ( 0.0%)
13421Calculation of MO transformed quantities
13422 J(MO) operators ... 7.3 sec ( 56.9%)
13423 (pq|rs) integrals ... 0.0 sec ( 0.0%)
13424 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
13425Configuration interaction steps
13426 CI-setup phase ... 0.0 sec ( 0.1%)
13427 CI-solution phase ... 0.3 sec ( 2.1%)
13428 Generation of densities ... 0.0 sec ( 0.1%)
13429Orbital improvement steps
13430 Orbital gradient ... 0.0 sec ( 0.0%)
13431 O(1) converger ... 0.0 sec ( 0.0%)
13432Properties ... 0.0 sec ( 0.0%)
13433 SOC integral calculation ... 0.0 sec ( 0.0%)
13434 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
13435 SOC RMEs ... 0.0 sec ( 0.0%)
13436
13437Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
13438
13439------------------------- --------------------
13440FINAL SINGLE POINT ENERGY -529.225958774120
13441------------------------- --------------------
13442
13443
13444
13445 ************************************************************
13446 * Program running with 4 parallel MPI-processes *
13447 * working on a common directory *
13448 ************************************************************
13449------------------------------------------------------------------------------
13450 ORCA SCF GRADIENT CALCULATION
13451------------------------------------------------------------------------------
13452
13453Gradient of the Hartree-Fock SCF energy:
13454Hartree-Fock type ... CASSCF
13455Number of electrons in CAS ... 7
13456Number of orbitals in CAS ... 8
13457File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
13458Number of operators ... 1
13459Number of atoms ... 6
13460Basis set dimensions ... 159
13461Integral neglect threshold ... 1.0e-13
13462Integral primitive cutoff ... 1.0e-14
13463SHARK Integral package ... ON
13464
13465Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
13466HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
13467Two-Electron gradient (SHARK) ... done ( 6.4 sec)
13468
13469------------------
13470CARTESIAN GRADIENT
13471------------------
13472
13473 1 C : -0.000007941 0.000009518 0.000000653
13474 2 C : -0.000007750 0.000024839 0.000006479
13475 3 C : 0.000018029 -0.000038026 0.000001667
13476 4 P : -0.000003421 0.000005365 -0.000005196
13477 5 O : 0.000001082 -0.000001696 -0.000003604
13478 6 - : 0.000000000 0.000000000 0.000000000
13479
13480Difference to translation invariance:
13481 : 0.0000000000 -0.0000000000 -0.0000000000
13482
13483Difference to rotation invariance:
13484 : -0.0000047886 0.0000081479 -0.0000855932
13485
13486Norm of the cartesian gradient ... 0.0000522625
13487RMS gradient ... 0.0000123184
13488MAX gradient ... 0.0000380257
13489
13490-------
13491TIMINGS
13492-------
13493
13494Total SCF gradient time ... 6.530 sec
13495
13496One electron gradient .... 0.017 sec ( 0.3%)
13497Two electron gradient .... 6.428 sec ( 98.4%)
13498
13499Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
13500------------------------------------------------------------------------------
13501 ORCA GEOMETRY RELAXATION STEP
13502------------------------------------------------------------------------------
13503
13504Reading the OPT-File ....done
13505Number of atoms .... 6
13506Number of degrees of freedom .... 18
13507Current Energy .... -529.225958774 Eh
13508Current gradient norm .... 0.000052262 Eh/bohr
13509# of structures/gradients available .... 14
13510# of structures/gradients to be used .... 10
13511First structure used .... 4
13512Maximum allowed component of the step .... 0.300
13513Making redundant internal coordinates ... done
13514Evaluating the coordinates ... done
13515Calculating the B-matrix .... done
13516Evaluating the initial hessian ... done
13517Transforming the gradients ....done
13518Building the approximate hessian ....(BFGS)done
13519Eigenvalues of the approximate hessian:
13520 -0.026868 0.561218 1.195717 3.434870 7.130026 7.533569
13521 7.891265 12.247559 13.788908 14.498254 28.659190 41.524934
13522 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
13523
13524computing the step ....done
13525
13526The length of the step is .... 0.000004
13527Storing new coordinates ....done
13528The predicted energy change is .... -0.000000000
13529Previously predicted energy change .... -0.000000000
13530Actually observed energy change .... -0.000000008
13531Ratio of predicted to observed change .... 20.292962898
13532
13533 .--------------------.
13534 ----------------------|Geometry convergence|-------------------------
13535 Item value Tolerance Converged
13536 ---------------------------------------------------------------------
13537 Energy change -0.0000000084 0.0000000100 YES
13538 RMS gradient 0.0000123184 0.0000080000 NO
13539 MAX gradient 0.0000380257 0.0000300000 NO
13540 RMS step 0.0000009322 0.0001000000 YES
13541 MAX step 0.0000024347 0.0002000000 YES
13542 -------------------------------------------------------------------------
13543
13544The optimization has not yet converged - more geometry cycles are needed
13545
13546
13547 *************************************************************
13548 * GEOMETRY OPTIMIZATION CYCLE 15 *
13549 *************************************************************
13550---------------------------------
13551CARTESIAN COORDINATES (ANGSTROEM)
13552---------------------------------
13553 C -1.630403 -0.950893 0.000002
13554 C -0.524174 -0.307499 -0.000001
13555 C 0.565092 0.328735 0.000000
13556 P 1.969491 1.149055 -0.000000
13557 O -2.619640 -1.526637 -0.000001
13558 - 0.001531 -0.037481 -0.006587
13559
13560----------------------------
13561CARTESIAN COORDINATES (A.U.)
13562----------------------------
13563 NO LB ZA FRAG MASS X Y Z
13564 0 C 6.0000 0 12.011 -3.081016 -1.796927 0.000004
13565 1 C 6.0000 0 12.011 -0.990545 -0.581088 -0.000002
13566 2 C 6.0000 0 12.011 1.067869 0.621219 0.000001
13567 3 P 15.0000 0 30.974 3.721798 2.171398 -0.000000
13568 4 O 8.0000 0 15.999 -4.950402 -2.884927 -0.000002
13569 5 - 0.0000 0 0.000 0.002893 -0.070829 -0.012448
13570
13571--------------------------------
13572INTERNAL COORDINATES (ANGSTROEM)
13573--------------------------------
13574 C 0 0 0 0.000000000000 0.00000000 0.00000000
13575 C 1 0 0 1.279726560707 0.00000000 0.00000000
13576 C 2 1 0 1.261464470582 179.89374688 0.00000000
13577 P 3 2 1 1.626425776925 179.99945546 350.18181632
13578 O 1 2 3 1.144583443202 179.98292447 179.20892458
13579 - 2 1 5 0.591031494322 176.93648491 11.13360214
13580
13581---------------------------
13582INTERNAL COORDINATES (A.U.)
13583---------------------------
13584 C 0 0 0 0.000000000000 0.00000000 0.00000000
13585 C 1 0 0 2.418332726042 0.00000000 0.00000000
13586 C 2 1 0 2.383822377071 179.89374688 0.00000000
13587 P 3 2 1 3.073499295539 179.99945546 350.18181632
13588 O 1 2 3 2.162949245072 179.98292447 179.20892458
13589 - 2 1 5 1.116887660791 176.93648491 11.13360214
13590
13591
13592
13593 ************************************************************
13594 * Program running with 4 parallel MPI-processes *
13595 * working on a common directory *
13596 ************************************************************
13597------------------------------------------------------------------------------
13598 ___
13599 / \ - P O W E R E D B Y -
13600 / \
13601 | | | _ _ __ _____ __ __
13602 | | | | | | | / \ | _ \ | | / |
13603 \ \/ | | | | / \ | | | | | | / /
13604 / \ \ | |__| | / /\ \ | |_| | | |/ /
13605 | | | | __ | / /__\ \ | / | \
13606 | | | | | | | | __ | | \ | |\ \
13607 \ / | | | | | | | | | |\ \ | | \ \
13608 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
13609
13610 - O R C A' S B I G F R I E N D -
13611 &
13612 - I N T E G R A L F E E D E R -
13613
13614 v1 FN, 2020, v2 2021
13615------------------------------------------------------------------------------
13616
13617
13618Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
13619----------------------
13620SHARK INTEGRAL PACKAGE
13621----------------------
13622
13623Number of atoms ... 6
13624Number of basis functions ... 208
13625Number of shells ... 92
13626Maximum angular momentum ... 3
13627Integral batch strategy ... SHARK/LIBINT Hybrid
13628RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
13629Printlevel ... 1
13630Contraction scheme used ... PARTIAL GENERAL contraction
13631Coulomb Range Separation ... NOT USED
13632Exchange Range Separation ... NOT USED
13633Finite Nucleus Model ... NOT USED
13634Auxiliary Coulomb fitting basis ... NOT available
13635Auxiliary J/K fitting basis ... NOT available
13636Auxiliary Correlation fitting basis ... NOT available
13637Auxiliary 'external' fitting basis ... NOT available
13638Integral threshold ... 1.000000e-13
13639Primitive cut-off ... 1.000000e-14
13640Primitive pair pre-selection threshold ... 1.000000e-14
13641
13642Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
13643Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
13644Organizing shell pair data ... done ( 0.0 sec)
13645Shell pair information
13646Total number of shell pairs ... 4278
13647Shell pairs after pre-screening ... 3158
13648Total number of primitive shell pairs ... 5062
13649Primitive shell pairs kept ... 3651
13650 la=0 lb=0: 888 shell pairs
13651 la=1 lb=0: 893 shell pairs
13652 la=1 lb=1: 207 shell pairs
13653 la=2 lb=0: 507 shell pairs
13654 la=2 lb=1: 207 shell pairs
13655 la=2 lb=2: 62 shell pairs
13656 la=3 lb=0: 233 shell pairs
13657 la=3 lb=1: 93 shell pairs
13658 la=3 lb=2: 53 shell pairs
13659 la=3 lb=3: 15 shell pairs
13660
13661Calculating one electron integrals ... done ( 0.0 sec)
13662Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201235059147 Eh
13663
13664SHARK setup successfully completed in 0.2 seconds
13665
13666Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
13667
13668
13669 ************************************************************
13670 * Program running with 4 parallel MPI-processes *
13671 * working on a common directory *
13672 ************************************************************
13673
13674Diagonalization of the overlap matrix:
13675Smallest eigenvalue ... 1.783e-05
13676Time for diagonalization ... 0.003 sec
13677Threshold for overlap eigenvalues ... 1.000e-08
13678Number of eigenvalues below threshold ... 0
13679Time for construction of square roots ... 0.001 sec
13680Total time needed ... 0.004 sec
13681
13682
13683
13684 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
13685
13686
13687
13688 ************************************************************
13689 * Program running with 4 parallel MPI-processes *
13690 * working on a common directory *
13691 ************************************************************
13692-------------------------------------------------------------------------------
13693 ORCA-CASSCF
13694-------------------------------------------------------------------------------
13695
13696Setting up the integral package ... done
13697Building the CAS space ... done (1016 configurations for Mult=2)
13698----------------
13699GENERAL CI SETUP
13700----------------
13701
13702Checking configurations ... done
13703Determining NSOMO,NDOMO and NVMO ... done
13704Building up the tree ... done
13705Building N-1 electron tree ... done
13706Building RI configuration space ... done
13707Analyzing the RI configuration space ... done
13708Determining NDOMO,NSOMO,NVMO for RI space ... done
13709Determination of address arrays ... done
13710Looking for max. no of open shells ... done
13711Setting up coupling coefficient container ... Memory for address arrays ... done
13712Make address arrays ... done
13713Memory for buffers ... done
13714Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
13715Trivial cases - DOMO's ... done ( 0.0 MB)
13716Number of open shells ... 1
13717domo->virtual excitations ... done ( 0.0 MB)
13718domo->somo excitations ... done ( 0.0 MB)
13719somo->virtual excitations ... done ( 0.0 MB)
13720somo->somo excitations ... done ( 0.0 MB)
13721Number of open shells ... 3
13722domo->virtual excitations ... done ( 0.0 MB)
13723domo->somo excitations ... done ( 0.0 MB)
13724somo->virtual excitations ... done ( 0.0 MB)
13725somo->somo excitations ... done ( 0.0 MB)
13726Number of open shells ... 5
13727domo->virtual excitations ... done ( 0.0 MB)
13728domo->somo excitations ... done ( 0.0 MB)
13729somo->virtual excitations ... done ( 0.0 MB)
13730somo->somo excitations ... done ( 0.0 MB)
13731Number of open shells ... 7
13732domo->virtual excitations ... done ( 0.1 MB)
13733domo->somo excitations ... done ( 0.1 MB)
13734somo->virtual excitations ... done ( 0.1 MB)
13735somo->somo excitations ... done ( 0.1 MB)
13736Coupling container construction done
13737done
13738Now recording sub-block dimensions ... done
13739Memory used for TGeneralCI arrays = 0.7 MB
13740 Original space = 0.0
13741 RI space = 0.0
13742 Address arrays = 0.1
13743 Coupling coeffs = 0.5
13744Multiplicity ... 2
13745# of electrons ... 7
13746# of orbitals ... 8
13747# of roots requested ... 1
13748Configuration space:
13749# of configurations ... 1016
13750# of CSF's ... 2352
13751# of rejected configurations ... 0
13752Min. # of SOMOs ... 1
13753Max. # of SOMOs ... 7
13754Max. # of DOMOs ... 3
13755Max. # of VMOs ... 4
13756RI Configuration space:
13757# of configurations ... 1016
13758# of CSF's ... 2352
13759# of rejected configurations ... 0
13760Min. # of SOMOs ... 0
13761Max. # of SOMOs ... 7
13762Max. # of DOMOs ... 3
13763Max. # of VMOs ... 4
13764(N-1) Electron Configuration space:
13765# of configurations ... 784
13766CSF dimensions:
13767 1 SOMOs give 1 CSFs
13768 3 SOMOs give 2 CSFs
13769 5 SOMOs give 5 CSFs
13770 7 SOMOs give 14 CSFs
13771
13772
13773SYSTEM-SPECIFIC SETTINGS:
13774Number of active electrons ... 7
13775Number of active orbitals ... 8
13776Total number of electrons ... 41
13777Total number of orbitals ... 159
13778
13779Determined orbital ranges:
13780 Internal 0 - 16 ( 17 orbitals)
13781 Active 17 - 24 ( 8 orbitals)
13782 External 25 - 158 ( 134 orbitals)
13783Number of rotation parameters ... 3486
13784
13785CI-STEP:
13786CI strategy ... General CI
13787Number of multiplicity blocks ... 1
13788BLOCK 1 WEIGHT= 1.0000
13789 Multiplicity ... 2
13790 #(Configurations) ... 1016
13791 #(CSFs) ... 2352
13792 #(Roots) ... 1
13793 ROOT=0 WEIGHT= 1.000000
13794
13795 PrintLevel ... 1
13796 N(GuessMat) ... 512
13797 MaxDim(CI) ... 10
13798 MaxIter(CI) ... 64
13799 Energy Tolerance CI ... 1.00e-08
13800 Residual Tolerance CI ... 1.00e-08
13801 Shift(CI) ... 1.00e-04
13802
13803INTEGRAL-TRANSFORMATION-STEP:
13804 Algorithm ... EXACT
13805
13806ORBITAL-IMPROVEMENT-STEP:
13807 Algorithm ... SuperCI(PT)
13808 Default Parametrization ... CAYLEY
13809 Act-Act rotations ... depends on algorithm used
13810
13811 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
13812 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
13813
13814 MaxRot ... 2.00e-01
13815 Max. no of vectors (DIIS) ... 15
13816 DThresh (cut-off) metric ... 1.00e-06
13817 Switch step at gradient ... 3.00e-02
13818 Switch step at iteration ... 50
13819 Switch step to ... SuperCI(PT)
13820
13821SCF-SETTINGS:
13822 Incremental ... on
13823 RIJCOSX approximation ... off
13824 RI-JK approximation ... off
13825 AO integral handling ... DIRECT
13826 Integral Neglect Thresh ... 1.00e-13
13827 Primitive cutoff TCut ... 1.00e-14
13828 Energy convergence tolerance ... 1.00e-07
13829 Orbital gradient convergence ... 1.00e-05
13830 Max. number of iterations ... 75
13831
13832
13833FINAL ORBITALS:
13834 Active Orbitals ... natural
13835 Internal Orbitals ... canonical
13836 External Orbitals ... canonical
13837
13838------------------
13839CAS-SCF ITERATIONS
13840------------------
13841
13842
13843MACRO-ITERATION 1:
13844 --- Inactive Energy E0 = -516.90642226 Eh
13845CI-ITERATION 0:
13846 -529.220217997 0.026898443968 ( 0.00)
13847CI-ITERATION 1:
13848 -529.225917294 0.000186420405 ( 0.00)
13849CI-ITERATION 2:
13850 -529.225958122 0.000003045592 ( 0.00)
13851CI-ITERATION 3:
13852 -529.225958767 0.000000033580 ( 0.00)
13853CI-ITERATION 4:
13854 -529.225958774 0.000000000218 ( 0.00)
13855 CI-PROBLEM SOLVED
13856 DENSITIES MADE
13857
13858 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
13859
13860BLOCK 1 MULT= 2 NROOTS= 1
13861ROOT 0: E= -529.2259587743 Eh
13862 0.97333 [ 0]: 22210000
13863 0.00897 [ 24]: 22012000
13864 0.00804 [ 70]: 21111100
13865 0.00438 [ 634]: 02210020
13866 0.00336 [ 148]: 20210200
13867
13868 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
13869
13870 E(CAS)= -529.225958774 Eh DE= 0.000000e+00
13871 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
13872 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
13873 ||g|| = 1.138265e-04 Max(G)= -4.333718e-05 Rot=149,14
13874 --- Orbital Update [SuperCI(PT)]
13875 --- Canonicalize Internal Space
13876 --- Canonicalize External Space
13877 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000330004 Max(X)(18,13) = -0.000142720
13878 --- SFit(Active Orbitals)
13879
13880MACRO-ITERATION 2:
13881 --- Inactive Energy E0 = -516.90642229 Eh
13882CI-ITERATION 0:
13883 -529.220218007 0.026898433256 ( 0.00)
13884CI-ITERATION 1:
13885 -529.225917302 0.000186420320 ( 0.00)
13886CI-ITERATION 2:
13887 -529.225958130 0.000003045593 ( 0.00)
13888CI-ITERATION 3:
13889 -529.225958775 0.000000033580 ( 0.00)
13890CI-ITERATION 4:
13891 -529.225958782 0.000000000218 ( 0.00)
13892 CI-PROBLEM SOLVED
13893 DENSITIES MADE
13894 E(CAS)= -529.225958782 Eh DE= -7.912263e-09
13895 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
13896 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
13897 ||g|| = 6.445358e-05 Max(G)= 4.088619e-05 Rot=24,14
13898 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
13899 --- FINALIZING ORBITALS ---
13900 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
13901 --- Forming Natural Orbitals
13902 --- Canonicalize Internal Space
13903 --- Canonicalize External Space
13904
13905MACRO-ITERATION 3:
13906 --- Inactive Energy E0 = -516.90642229 Eh
13907 --- All densities will be recomputed
13908CI-ITERATION 0:
13909 -529.220218007 0.026898432503 ( 0.00)
13910CI-ITERATION 1:
13911 -529.225917302 0.000186420388 ( 0.00)
13912CI-ITERATION 2:
13913 -529.225958130 0.000003045594 ( 0.00)
13914CI-ITERATION 3:
13915 -529.225958775 0.000000033580 ( 0.00)
13916CI-ITERATION 4:
13917 -529.225958782 0.000000000218 ( 0.00)
13918 CI-PROBLEM SOLVED
13919 DENSITIES MADE
13920 E(CAS)= -529.225958782 Eh DE= 9.094947e-13
13921 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
13922 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
13923 ||g|| = 6.445358e-05 Max(G)= -4.088625e-05 Rot=24,14
13924--------------
13925CASSCF RESULTS
13926--------------
13927
13928Final CASSCF energy : -529.225958782 Eh -14400.9705 eV
13929
13930
13931---------------------------------------------
13932CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
13933---------------------------------------------
13934
13935ROOT 0: E= -529.2259587822 Eh
13936 0.97333 [ 0]: 22210000
13937 0.00897 [ 24]: 22012000
13938 0.00804 [ 70]: 21111100
13939 0.00438 [ 634]: 02210020
13940 0.00336 [ 148]: 20210200
13941
13942
13943--------------
13944DENSITY MATRIX
13945--------------
13946
13947 0 1 2 3 4 5
13948 0 1.990732 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
13949 1 -0.000000 1.982844 -0.000000 -0.000000 -0.000000 0.000000
13950 2 -0.000000 -0.000000 1.972854 -0.000000 -0.000000 -0.000000
13951 3 -0.000000 -0.000000 -0.000000 1.000000 0.000000 -0.000000
13952 4 0.000000 -0.000000 -0.000000 0.000000 0.026728 0.000000
13953 5 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.015525
13954 6 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
13955 7 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
13956 6 7
13957 0 -0.000000 0.000000
13958 1 0.000000 0.000000
13959 2 0.000000 0.000000
13960 3 -0.000000 -0.000000
13961 4 0.000000 0.000000
13962 5 -0.000000 -0.000000
13963 6 0.009268 0.000000
13964 7 0.000000 0.002049
13965Trace of the electron density: 7.000000
13966Extracting Spin-Density from 2-RDM (MULT=2) ... done
13967
13968-------------------
13969SPIN-DENSITY MATRIX
13970-------------------
13971
13972 0 1 2 3 4 5
13973 0 0.000193 0.000004 -0.000000 -0.000011 0.000006 0.000238
13974 1 0.000004 -0.000003 -0.000000 -0.000005 0.000000 0.000044
13975 2 -0.000000 -0.000000 -0.000001 0.000000 -0.000041 0.000000
13976 3 -0.000011 -0.000005 0.000000 0.999613 0.000000 -0.000009
13977 4 0.000006 0.000000 -0.000041 0.000000 0.000001 0.000000
13978 5 0.000238 0.000044 0.000000 -0.000009 0.000000 0.000003
13979 6 -0.014805 -0.000342 0.000002 -0.000005 -0.000000 -0.000001
13980 7 0.000010 -0.000252 0.000000 -0.000000 -0.000000 0.000000
13981 6 7
13982 0 -0.014805 0.000010
13983 1 -0.000342 -0.000252
13984 2 0.000002 0.000000
13985 3 -0.000005 -0.000000
13986 4 -0.000000 -0.000000
13987 5 -0.000001 0.000000
13988 6 0.000194 0.000001
13989 7 0.000001 0.000000
13990Trace of the spin density: 1.000000
13991
13992-----------------
13993ENERGY COMPONENTS
13994-----------------
13995
13996One electron energy : -1017.026073394 Eh -27674.6864 eV
13997Two electron energy : 341.598879553 Eh 9295.3781 eV
13998Nuclear repulsion energy : 146.201235059 Eh 3978.3379 eV
13999 ----------------
14000 -529.225958782
14001
14002Kinetic energy : 529.180234004 Eh 14399.7262 eV
14003Potential energy : -1058.406192786 Eh -28800.6967 eV
14004Virial ratio : -2.000086407
14005 ----------------
14006 -529.225958782
14007
14008Core energy : -516.906422291 Eh -14065.7388 eV
14009
14010
14011----------------------------
14012LOEWDIN REDUCED ACTIVE MOs
14013----------------------------
14014
14015 12 13 14 15 16 17
14016 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
14017 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
14018 -------- -------- -------- -------- -------- --------
14019 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
14020 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
14021 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
14022 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
14023 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
14024 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
14025 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
14026 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
14027 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
14028 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
14029 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
14030 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
14031 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
14032 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
14033 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
14034
14035 18 19 20 21 22 23
14036 -1.04737 -0.61309 -0.18104 0.52659 1.06260 0.80332
14037 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
14038 -------- -------- -------- -------- -------- --------
14039 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
14040 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
14041 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
14042 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
14043 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
14044 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
14045 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
14046 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
14047 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
14048 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
14049 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
14050 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
14051 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
14052 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
14053 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
14054 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
14055 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
14056
14057 24 25 26 27 28 29
14058 1.87559 0.05995 0.15985 0.22547 0.27501 0.29593
14059 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
14060 -------- -------- -------- -------- -------- --------
14061 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
14062 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
14063 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
14064 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
14065 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
14066 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
14067 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
14068 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
14069 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
14070 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
14071 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
14072 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
14073 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
14074 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
14075 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
14076 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
14077 3 P px 0.0 0.0 7.2 18.5 15.5 0.0
14078 3 P py 0.0 0.0 21.5 6.2 5.3 0.0
14079 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
14080 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
14081 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
14082 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
14083 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
14084 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
14085 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
14086 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
14087
14088
14089-------------------------------------------------------------
14090 Forming the transition density ... done in 0.000396 sec
14091-------------------------------------------------------------
14092
14093
14094
14095==========================================
14096CASSCF UV, CD spectra and dipole moments
14097==========================================
14098-------------------
14099ABSORPTION SPECTRUM
14100-------------------
14101
14102Center of mass = ( 0.0000, 0.0000, -0.0000)
14103Nuclear contribution to the dipole moment = -1.798470, -1.049251, 0.000000 au
14104
14105Calculating the Dipole integrals ... done
14106Transforming integrals ... done
14107Calculating the Linear Momentum integrals ... done
14108Transforming integrals ... done
14109Calculating the Angular Momentum integrals ... done
14110Transforming integrals ... done
14111
14112------------------------------------------------------------------------------
14113 DIPOLE MOMENTS
14114------------------------------------------------------------------------------
14115 Root Block TX TY TZ |T|
14116 (Debye) (Debye) (Debye) (Debye)
14117------------------------------------------------------------------------------
14118 0 0 -0.10022 -0.05673 -0.00013 0.11517
14119
14120--------------
14121CASSCF TIMINGS
14122--------------
14123
14124Total time ... 12.9 sec
14125Sum of individual times ... 12.7 sec ( 98.8%)
14126
14127Calculation of AO operators
14128 F(Core) operator ... 2.6 sec ( 19.9%)
14129 G(Act) operator ... 2.5 sec ( 19.8%)
14130 J(AO) operators ... 0.0 sec ( 0.0%)
14131Calculation of MO transformed quantities
14132 J(MO) operators ... 7.3 sec ( 56.8%)
14133 (pq|rs) integrals ... 0.0 sec ( 0.0%)
14134 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
14135Configuration interaction steps
14136 CI-setup phase ... 0.0 sec ( 0.1%)
14137 CI-solution phase ... 0.3 sec ( 2.1%)
14138 Generation of densities ... 0.0 sec ( 0.1%)
14139Orbital improvement steps
14140 Orbital gradient ... 0.0 sec ( 0.0%)
14141 O(1) converger ... 0.0 sec ( 0.0%)
14142Properties ... 0.0 sec ( 0.0%)
14143 SOC integral calculation ... 0.0 sec ( 0.0%)
14144 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
14145 SOC RMEs ... 0.0 sec ( 0.0%)
14146
14147Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
14148
14149------------------------- --------------------
14150FINAL SINGLE POINT ENERGY -529.225958782172
14151------------------------- --------------------
14152
14153
14154
14155 ************************************************************
14156 * Program running with 4 parallel MPI-processes *
14157 * working on a common directory *
14158 ************************************************************
14159------------------------------------------------------------------------------
14160 ORCA SCF GRADIENT CALCULATION
14161------------------------------------------------------------------------------
14162
14163Gradient of the Hartree-Fock SCF energy:
14164Hartree-Fock type ... CASSCF
14165Number of electrons in CAS ... 7
14166Number of orbitals in CAS ... 8
14167File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
14168Number of operators ... 1
14169Number of atoms ... 6
14170Basis set dimensions ... 159
14171Integral neglect threshold ... 1.0e-13
14172Integral primitive cutoff ... 1.0e-14
14173SHARK Integral package ... ON
14174
14175Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
14176HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
14177Two-Electron gradient (SHARK) ... done ( 6.4 sec)
14178
14179------------------
14180CARTESIAN GRADIENT
14181------------------
14182
14183 1 C : -0.000003191 0.000005410 -0.000001343
14184 2 C : -0.000012252 0.000028681 0.000004971
14185 3 C : 0.000018095 -0.000038239 0.000005106
14186 4 P : -0.000002093 0.000004452 -0.000005211
14187 5 O : -0.000000558 -0.000000304 -0.000003522
14188 6 - : 0.000000000 0.000000000 0.000000000
14189
14190Difference to translation invariance:
14191 : -0.0000000000 -0.0000000000 0.0000000000
14192
14193Difference to rotation invariance:
14194 : 0.0000015417 -0.0000027064 -0.0000889969
14195
14196Norm of the cartesian gradient ... 0.0000540235
14197RMS gradient ... 0.0000127335
14198MAX gradient ... 0.0000382389
14199
14200-------
14201TIMINGS
14202-------
14203
14204Total SCF gradient time ... 6.509 sec
14205
14206One electron gradient .... 0.019 sec ( 0.3%)
14207Two electron gradient .... 6.404 sec ( 98.4%)
14208
14209Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
14210------------------------------------------------------------------------------
14211 ORCA GEOMETRY RELAXATION STEP
14212------------------------------------------------------------------------------
14213
14214Reading the OPT-File ....done
14215Number of atoms .... 6
14216Number of degrees of freedom .... 18
14217Current Energy .... -529.225958782 Eh
14218Current gradient norm .... 0.000054023 Eh/bohr
14219# of structures/gradients available .... 15
14220# of structures/gradients to be used .... 10
14221First structure used .... 5
14222Maximum allowed component of the step .... 0.300
14223Making redundant internal coordinates ... done
14224Evaluating the coordinates ... done
14225Calculating the B-matrix .... done
14226Evaluating the initial hessian ... done
14227Transforming the gradients ....done
14228Building the approximate hessian ....(BFGS)done
14229Eigenvalues of the approximate hessian:
14230 -0.027086 0.000000 0.559571 1.384779 3.527490 7.098705
14231 7.261720 7.897276 12.590820 14.046751 28.657963 41.439416
14232 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
14233
14234computing the step ....done
14235
14236The length of the step is .... 0.000014
14237Storing new coordinates ....done
14238The predicted energy change is .... -0.000000000
14239Previously predicted energy change .... -0.000000000
14240Actually observed energy change .... -0.000000008
14241Ratio of predicted to observed change .... 88.483340313
14242
14243 .--------------------.
14244 ----------------------|Geometry convergence|-------------------------
14245 Item value Tolerance Converged
14246 ---------------------------------------------------------------------
14247 Energy change -0.0000000081 0.0000000100 YES
14248 RMS gradient 0.0000127335 0.0000080000 NO
14249 MAX gradient 0.0000382389 0.0000300000 NO
14250 RMS step 0.0000032855 0.0001000000 YES
14251 MAX step 0.0000070360 0.0002000000 YES
14252 -------------------------------------------------------------------------
14253
14254The optimization has not yet converged - more geometry cycles are needed
14255
14256
14257 *************************************************************
14258 * GEOMETRY OPTIMIZATION CYCLE 16 *
14259 *************************************************************
14260---------------------------------
14261CARTESIAN COORDINATES (ANGSTROEM)
14262---------------------------------
14263 C -1.630404 -0.950893 0.000002
14264 C -0.524170 -0.307499 -0.000001
14265 C 0.565094 0.328739 0.000001
14266 P 1.969489 1.149053 -0.000000
14267 O -2.619642 -1.526638 -0.000001
14268 - 0.001534 -0.037479 -0.006587
14269
14270----------------------------
14271CARTESIAN COORDINATES (A.U.)
14272----------------------------
14273 NO LB ZA FRAG MASS X Y Z
14274 0 C 6.0000 0 12.011 -3.081017 -1.796928 0.000004
14275 1 C 6.0000 0 12.011 -0.990538 -0.581088 -0.000002
14276 2 C 6.0000 0 12.011 1.067872 0.621226 0.000001
14277 3 P 15.0000 0 30.974 3.721795 2.171395 -0.000000
14278 4 O 8.0000 0 15.999 -4.950406 -2.884928 -0.000002
14279 5 - 0.0000 0 0.000 0.002899 -0.070826 -0.012449
14280
14281--------------------------------
14282INTERNAL COORDINATES (ANGSTROEM)
14283--------------------------------
14284 C 0 0 0 0.000000000000 0.00000000 0.00000000
14285 C 1 0 0 1.279730290066 0.00000000 0.00000000
14286 C 2 1 0 1.261464879977 179.89349680 0.00000000
14287 P 3 2 1 1.626419617951 179.99971247 336.21355725
14288 O 1 2 3 1.144584678896 179.98287547 179.13912107
14289 - 2 1 5 0.591031844623 176.93671655 11.04830595
14290
14291---------------------------
14292INTERNAL COORDINATES (A.U.)
14293---------------------------
14294 C 0 0 0 0.000000000000 0.00000000 0.00000000
14295 C 1 0 0 2.418339773509 0.00000000 0.00000000
14296 C 2 1 0 2.383823150717 179.89349680 0.00000000
14297 P 3 2 1 3.073487656764 179.99971247 336.21355725
14298 O 1 2 3 2.162951580195 179.98287547 179.13912107
14299 - 2 1 5 1.116888322764 176.93671655 11.04830595
14300
14301
14302
14303 ************************************************************
14304 * Program running with 4 parallel MPI-processes *
14305 * working on a common directory *
14306 ************************************************************
14307------------------------------------------------------------------------------
14308 ___
14309 / \ - P O W E R E D B Y -
14310 / \
14311 | | | _ _ __ _____ __ __
14312 | | | | | | | / \ | _ \ | | / |
14313 \ \/ | | | | / \ | | | | | | / /
14314 / \ \ | |__| | / /\ \ | |_| | | |/ /
14315 | | | | __ | / /__\ \ | / | \
14316 | | | | | | | | __ | | \ | |\ \
14317 \ / | | | | | | | | | |\ \ | | \ \
14318 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
14319
14320 - O R C A' S B I G F R I E N D -
14321 &
14322 - I N T E G R A L F E E D E R -
14323
14324 v1 FN, 2020, v2 2021
14325------------------------------------------------------------------------------
14326
14327
14328Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
14329----------------------
14330SHARK INTEGRAL PACKAGE
14331----------------------
14332
14333Number of atoms ... 6
14334Number of basis functions ... 208
14335Number of shells ... 92
14336Maximum angular momentum ... 3
14337Integral batch strategy ... SHARK/LIBINT Hybrid
14338RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
14339Printlevel ... 1
14340Contraction scheme used ... PARTIAL GENERAL contraction
14341Coulomb Range Separation ... NOT USED
14342Exchange Range Separation ... NOT USED
14343Finite Nucleus Model ... NOT USED
14344Auxiliary Coulomb fitting basis ... NOT available
14345Auxiliary J/K fitting basis ... NOT available
14346Auxiliary Correlation fitting basis ... NOT available
14347Auxiliary 'external' fitting basis ... NOT available
14348Integral threshold ... 1.000000e-13
14349Primitive cut-off ... 1.000000e-14
14350Primitive pair pre-selection threshold ... 1.000000e-14
14351
14352Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
14353Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
14354Organizing shell pair data ... done ( 0.0 sec)
14355Shell pair information
14356Total number of shell pairs ... 4278
14357Shell pairs after pre-screening ... 3158
14358Total number of primitive shell pairs ... 5062
14359Primitive shell pairs kept ... 3651
14360 la=0 lb=0: 888 shell pairs
14361 la=1 lb=0: 893 shell pairs
14362 la=1 lb=1: 207 shell pairs
14363 la=2 lb=0: 507 shell pairs
14364 la=2 lb=1: 207 shell pairs
14365 la=2 lb=2: 62 shell pairs
14366 la=3 lb=0: 233 shell pairs
14367 la=3 lb=1: 93 shell pairs
14368 la=3 lb=2: 53 shell pairs
14369 la=3 lb=3: 15 shell pairs
14370
14371Calculating one electron integrals ... done ( 0.0 sec)
14372Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201270169496 Eh
14373
14374SHARK setup successfully completed in 0.2 seconds
14375
14376Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
14377
14378
14379 ************************************************************
14380 * Program running with 4 parallel MPI-processes *
14381 * working on a common directory *
14382 ************************************************************
14383
14384Diagonalization of the overlap matrix:
14385Smallest eigenvalue ... 1.783e-05
14386Time for diagonalization ... 0.008 sec
14387Threshold for overlap eigenvalues ... 1.000e-08
14388Number of eigenvalues below threshold ... 0
14389Time for construction of square roots ... 0.002 sec
14390Total time needed ... 0.011 sec
14391
14392
14393
14394 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
14395
14396
14397
14398 ************************************************************
14399 * Program running with 4 parallel MPI-processes *
14400 * working on a common directory *
14401 ************************************************************
14402-------------------------------------------------------------------------------
14403 ORCA-CASSCF
14404-------------------------------------------------------------------------------
14405
14406Setting up the integral package ... done
14407Building the CAS space ... done (1016 configurations for Mult=2)
14408----------------
14409GENERAL CI SETUP
14410----------------
14411
14412Checking configurations ... done
14413Determining NSOMO,NDOMO and NVMO ... done
14414Building up the tree ... done
14415Building N-1 electron tree ... done
14416Building RI configuration space ... done
14417Analyzing the RI configuration space ... done
14418Determining NDOMO,NSOMO,NVMO for RI space ... done
14419Determination of address arrays ... done
14420Looking for max. no of open shells ... done
14421Setting up coupling coefficient container ... Memory for address arrays ... done
14422Make address arrays ... done
14423Memory for buffers ... done
14424Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
14425Trivial cases - DOMO's ... done ( 0.0 MB)
14426Number of open shells ... 1
14427domo->virtual excitations ... done ( 0.0 MB)
14428domo->somo excitations ... done ( 0.0 MB)
14429somo->virtual excitations ... done ( 0.0 MB)
14430somo->somo excitations ... done ( 0.0 MB)
14431Number of open shells ... 3
14432domo->virtual excitations ... done ( 0.0 MB)
14433domo->somo excitations ... done ( 0.0 MB)
14434somo->virtual excitations ... done ( 0.0 MB)
14435somo->somo excitations ... done ( 0.0 MB)
14436Number of open shells ... 5
14437domo->virtual excitations ... done ( 0.0 MB)
14438domo->somo excitations ... done ( 0.0 MB)
14439somo->virtual excitations ... done ( 0.0 MB)
14440somo->somo excitations ... done ( 0.0 MB)
14441Number of open shells ... 7
14442domo->virtual excitations ... done ( 0.1 MB)
14443domo->somo excitations ... done ( 0.1 MB)
14444somo->virtual excitations ... done ( 0.1 MB)
14445somo->somo excitations ... done ( 0.1 MB)
14446Coupling container construction done
14447done
14448Now recording sub-block dimensions ... done
14449Memory used for TGeneralCI arrays = 0.7 MB
14450 Original space = 0.0
14451 RI space = 0.0
14452 Address arrays = 0.1
14453 Coupling coeffs = 0.5
14454Multiplicity ... 2
14455# of electrons ... 7
14456# of orbitals ... 8
14457# of roots requested ... 1
14458Configuration space:
14459# of configurations ... 1016
14460# of CSF's ... 2352
14461# of rejected configurations ... 0
14462Min. # of SOMOs ... 1
14463Max. # of SOMOs ... 7
14464Max. # of DOMOs ... 3
14465Max. # of VMOs ... 4
14466RI Configuration space:
14467# of configurations ... 1016
14468# of CSF's ... 2352
14469# of rejected configurations ... 0
14470Min. # of SOMOs ... 0
14471Max. # of SOMOs ... 7
14472Max. # of DOMOs ... 3
14473Max. # of VMOs ... 4
14474(N-1) Electron Configuration space:
14475# of configurations ... 784
14476CSF dimensions:
14477 1 SOMOs give 1 CSFs
14478 3 SOMOs give 2 CSFs
14479 5 SOMOs give 5 CSFs
14480 7 SOMOs give 14 CSFs
14481
14482
14483SYSTEM-SPECIFIC SETTINGS:
14484Number of active electrons ... 7
14485Number of active orbitals ... 8
14486Total number of electrons ... 41
14487Total number of orbitals ... 159
14488
14489Determined orbital ranges:
14490 Internal 0 - 16 ( 17 orbitals)
14491 Active 17 - 24 ( 8 orbitals)
14492 External 25 - 158 ( 134 orbitals)
14493Number of rotation parameters ... 3486
14494
14495CI-STEP:
14496CI strategy ... General CI
14497Number of multiplicity blocks ... 1
14498BLOCK 1 WEIGHT= 1.0000
14499 Multiplicity ... 2
14500 #(Configurations) ... 1016
14501 #(CSFs) ... 2352
14502 #(Roots) ... 1
14503 ROOT=0 WEIGHT= 1.000000
14504
14505 PrintLevel ... 1
14506 N(GuessMat) ... 512
14507 MaxDim(CI) ... 10
14508 MaxIter(CI) ... 64
14509 Energy Tolerance CI ... 1.00e-08
14510 Residual Tolerance CI ... 1.00e-08
14511 Shift(CI) ... 1.00e-04
14512
14513INTEGRAL-TRANSFORMATION-STEP:
14514 Algorithm ... EXACT
14515
14516ORBITAL-IMPROVEMENT-STEP:
14517 Algorithm ... SuperCI(PT)
14518 Default Parametrization ... CAYLEY
14519 Act-Act rotations ... depends on algorithm used
14520
14521 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
14522 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
14523
14524 MaxRot ... 2.00e-01
14525 Max. no of vectors (DIIS) ... 15
14526 DThresh (cut-off) metric ... 1.00e-06
14527 Switch step at gradient ... 3.00e-02
14528 Switch step at iteration ... 50
14529 Switch step to ... SuperCI(PT)
14530
14531SCF-SETTINGS:
14532 Incremental ... on
14533 RIJCOSX approximation ... off
14534 RI-JK approximation ... off
14535 AO integral handling ... DIRECT
14536 Integral Neglect Thresh ... 1.00e-13
14537 Primitive cutoff TCut ... 1.00e-14
14538 Energy convergence tolerance ... 1.00e-07
14539 Orbital gradient convergence ... 1.00e-05
14540 Max. number of iterations ... 75
14541
14542
14543FINAL ORBITALS:
14544 Active Orbitals ... natural
14545 Internal Orbitals ... canonical
14546 External Orbitals ... canonical
14547
14548------------------
14549CAS-SCF ITERATIONS
14550------------------
14551
14552
14553MACRO-ITERATION 1:
14554 --- Inactive Energy E0 = -516.90642190 Eh
14555CI-ITERATION 0:
14556 -529.220218031 0.026898267755 ( 0.00)
14557CI-ITERATION 1:
14558 -529.225917302 0.000186419568 ( 0.00)
14559CI-ITERATION 2:
14560 -529.225958130 0.000003045566 ( 0.00)
14561CI-ITERATION 3:
14562 -529.225958775 0.000000033579 ( 0.00)
14563CI-ITERATION 4:
14564 -529.225958782 0.000000000218 ( 0.00)
14565 CI-PROBLEM SOLVED
14566 DENSITIES MADE
14567
14568 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
14569
14570BLOCK 1 MULT= 2 NROOTS= 1
14571ROOT 0: E= -529.2259587817 Eh
14572 0.97333 [ 0]: 22210000
14573 0.00897 [ 24]: 22012000
14574 0.00804 [ 70]: 21111100
14575 0.00438 [ 634]: 02210020
14576 0.00336 [ 148]: 20210200
14577
14578 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
14579
14580 E(CAS)= -529.225958782 Eh DE= 0.000000e+00
14581 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
14582 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
14583 ||g|| = 2.099174e-04 Max(G)= -9.498506e-05 Rot=23,3
14584 --- Orbital Update [SuperCI(PT)]
14585 --- Canonicalize Internal Space
14586 --- Canonicalize External Space
14587 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000362777 Max(X)(18,13) = 0.000157147
14588 --- SFit(Active Orbitals)
14589
14590MACRO-ITERATION 2:
14591 --- Inactive Energy E0 = -516.90642436 Eh
14592CI-ITERATION 0:
14593 -529.220218024 0.026898357472 ( 0.00)
14594CI-ITERATION 1:
14595 -529.225917311 0.000186419610 ( 0.00)
14596CI-ITERATION 2:
14597 -529.225958139 0.000003045570 ( 0.00)
14598CI-ITERATION 3:
14599 -529.225958784 0.000000033579 ( 0.00)
14600CI-ITERATION 4:
14601 -529.225958791 0.000000000218 ( 0.00)
14602 CI-PROBLEM SOLVED
14603 DENSITIES MADE
14604 E(CAS)= -529.225958791 Eh DE= -9.766040e-09
14605 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
14606 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
14607 ||g|| = 6.834566e-05 Max(G)= -2.210373e-05 Rot=24,14
14608 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
14609 --- FINALIZING ORBITALS ---
14610 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
14611 --- Forming Natural Orbitals
14612 --- Canonicalize Internal Space
14613 --- Canonicalize External Space
14614
14615MACRO-ITERATION 3:
14616 --- Inactive Energy E0 = -516.90642436 Eh
14617 --- All densities will be recomputed
14618CI-ITERATION 0:
14619 -529.220218024 0.026898356412 ( 0.00)
14620CI-ITERATION 1:
14621 -529.225917311 0.000186419646 ( 0.00)
14622CI-ITERATION 2:
14623 -529.225958139 0.000003045570 ( 0.00)
14624CI-ITERATION 3:
14625 -529.225958784 0.000000033579 ( 0.00)
14626CI-ITERATION 4:
14627 -529.225958791 0.000000000218 ( 0.00)
14628 CI-PROBLEM SOLVED
14629 DENSITIES MADE
14630 E(CAS)= -529.225958791 Eh DE= 3.410605e-13
14631 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
14632 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
14633 ||g|| = 6.834566e-05 Max(G)= 2.210351e-05 Rot=24,14
14634--------------
14635CASSCF RESULTS
14636--------------
14637
14638Final CASSCF energy : -529.225958791 Eh -14400.9705 eV
14639
14640
14641---------------------------------------------
14642CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
14643---------------------------------------------
14644
14645ROOT 0: E= -529.2259587915 Eh
14646 0.97333 [ 0]: 22210000
14647 0.00897 [ 24]: 22012000
14648 0.00804 [ 70]: 21111100
14649 0.00438 [ 634]: 02210020
14650 0.00336 [ 148]: 20210200
14651
14652
14653--------------
14654DENSITY MATRIX
14655--------------
14656
14657 0 1 2 3 4 5
14658 0 1.990732 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
14659 1 -0.000000 1.982844 0.000000 -0.000000 0.000000 -0.000000
14660 2 0.000000 0.000000 1.972854 0.000000 0.000000 0.000000
14661 3 -0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000000
14662 4 -0.000000 0.000000 0.000000 -0.000000 0.026728 -0.000000
14663 5 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.015525
14664 6 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
14665 7 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
14666 6 7
14667 0 0.000000 -0.000000
14668 1 -0.000000 -0.000000
14669 2 -0.000000 -0.000000
14670 3 -0.000000 -0.000000
14671 4 -0.000000 -0.000000
14672 5 -0.000000 -0.000000
14673 6 0.009268 -0.000000
14674 7 -0.000000 0.002049
14675Trace of the electron density: 7.000000
14676Extracting Spin-Density from 2-RDM (MULT=2) ... done
14677
14678-------------------
14679SPIN-DENSITY MATRIX
14680-------------------
14681
14682 0 1 2 3 4 5
14683 0 0.000193 0.000004 0.000000 -0.000011 -0.000007 0.000238
14684 1 0.000004 -0.000003 0.000000 -0.000006 -0.000000 0.000044
14685 2 0.000000 0.000000 -0.000001 -0.000000 -0.000041 -0.000000
14686 3 -0.000011 -0.000006 -0.000000 0.999613 -0.000000 -0.000010
14687 4 -0.000007 -0.000000 -0.000041 -0.000000 0.000001 -0.000000
14688 5 0.000238 0.000044 -0.000000 -0.000010 -0.000000 0.000003
14689 6 -0.014805 -0.000342 -0.000002 -0.000005 0.000000 -0.000001
14690 7 0.000010 -0.000252 -0.000000 -0.000000 0.000000 0.000000
14691 6 7
14692 0 -0.014805 0.000010
14693 1 -0.000342 -0.000252
14694 2 -0.000002 -0.000000
14695 3 -0.000005 -0.000000
14696 4 0.000000 0.000000
14697 5 -0.000001 0.000000
14698 6 0.000194 0.000001
14699 7 0.000001 0.000000
14700Trace of the spin density: 1.000000
14701
14702-----------------
14703ENERGY COMPONENTS
14704-----------------
14705
14706One electron energy : -1017.026157288 Eh -27674.6887 eV
14707Two electron energy : 341.598928327 Eh 9295.3794 eV
14708Nuclear repulsion energy : 146.201270169 Eh 3978.3388 eV
14709 ----------------
14710 -529.225958791
14711
14712Kinetic energy : 529.180233581 Eh 14399.7262 eV
14713Potential energy : -1058.406192372 Eh -28800.6967 eV
14714Virial ratio : -2.000086408
14715 ----------------
14716 -529.225958791
14717
14718Core energy : -516.906424364 Eh -14065.7389 eV
14719
14720
14721----------------------------
14722LOEWDIN REDUCED ACTIVE MOs
14723----------------------------
14724
14725 12 13 14 15 16 17
14726 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
14727 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
14728 -------- -------- -------- -------- -------- --------
14729 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
14730 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
14731 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
14732 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
14733 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
14734 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
14735 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
14736 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
14737 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
14738 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
14739 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
14740 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
14741 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
14742 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
14743 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
14744
14745 18 19 20 21 22 23
14746 -1.04737 -0.61309 -0.18104 0.52659 1.06259 0.80333
14747 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
14748 -------- -------- -------- -------- -------- --------
14749 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
14750 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
14751 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
14752 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
14753 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
14754 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
14755 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
14756 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
14757 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
14758 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
14759 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
14760 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
14761 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
14762 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
14763 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
14764 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
14765 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
14766
14767 24 25 26 27 28 29
14768 1.87559 0.05995 0.15985 0.22547 0.27501 0.29593
14769 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
14770 -------- -------- -------- -------- -------- --------
14771 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
14772 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
14773 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
14774 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
14775 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
14776 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
14777 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
14778 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
14779 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
14780 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
14781 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
14782 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
14783 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
14784 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
14785 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
14786 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
14787 3 P px 0.0 0.0 7.2 18.5 15.5 0.0
14788 3 P py 0.0 0.0 21.5 6.2 5.3 0.0
14789 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
14790 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
14791 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
14792 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
14793 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
14794 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
14795 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
14796 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
14797
14798
14799-------------------------------------------------------------
14800 Forming the transition density ... done in 0.000391 sec
14801-------------------------------------------------------------
14802
14803
14804
14805==========================================
14806CASSCF UV, CD spectra and dipole moments
14807==========================================
14808-------------------
14809ABSORPTION SPECTRUM
14810-------------------
14811
14812Center of mass = ( 0.0000, 0.0000, -0.0000)
14813Nuclear contribution to the dipole moment = -1.798468, -1.049249, 0.000000 au
14814
14815Calculating the Dipole integrals ... done
14816Transforming integrals ... done
14817Calculating the Linear Momentum integrals ... done
14818Transforming integrals ... done
14819Calculating the Angular Momentum integrals ... done
14820Transforming integrals ... done
14821
14822------------------------------------------------------------------------------
14823 DIPOLE MOMENTS
14824------------------------------------------------------------------------------
14825 Root Block TX TY TZ |T|
14826 (Debye) (Debye) (Debye) (Debye)
14827------------------------------------------------------------------------------
14828 0 0 -0.10024 -0.05674 -0.00013 0.11519
14829
14830--------------
14831CASSCF TIMINGS
14832--------------
14833
14834Total time ... 12.9 sec
14835Sum of individual times ... 12.7 sec ( 98.8%)
14836
14837Calculation of AO operators
14838 F(Core) operator ... 2.5 sec ( 19.8%)
14839 G(Act) operator ... 2.5 sec ( 19.7%)
14840 J(AO) operators ... 0.0 sec ( 0.0%)
14841Calculation of MO transformed quantities
14842 J(MO) operators ... 7.3 sec ( 57.0%)
14843 (pq|rs) integrals ... 0.0 sec ( 0.0%)
14844 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
14845Configuration interaction steps
14846 CI-setup phase ... 0.0 sec ( 0.1%)
14847 CI-solution phase ... 0.3 sec ( 2.1%)
14848 Generation of densities ... 0.0 sec ( 0.1%)
14849Orbital improvement steps
14850 Orbital gradient ... 0.0 sec ( 0.0%)
14851 O(1) converger ... 0.0 sec ( 0.0%)
14852Properties ... 0.0 sec ( 0.0%)
14853 SOC integral calculation ... 0.0 sec ( 0.0%)
14854 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
14855 SOC RMEs ... 0.0 sec ( 0.0%)
14856
14857Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
14858
14859------------------------- --------------------
14860FINAL SINGLE POINT ENERGY -529.225958791461
14861------------------------- --------------------
14862
14863
14864
14865 ************************************************************
14866 * Program running with 4 parallel MPI-processes *
14867 * working on a common directory *
14868 ************************************************************
14869------------------------------------------------------------------------------
14870 ORCA SCF GRADIENT CALCULATION
14871------------------------------------------------------------------------------
14872
14873Gradient of the Hartree-Fock SCF energy:
14874Hartree-Fock type ... CASSCF
14875Number of electrons in CAS ... 7
14876Number of orbitals in CAS ... 8
14877File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
14878Number of operators ... 1
14879Number of atoms ... 6
14880Basis set dimensions ... 159
14881Integral neglect threshold ... 1.0e-13
14882Integral primitive cutoff ... 1.0e-14
14883SHARK Integral package ... ON
14884
14885Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
14886HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
14887Two-Electron gradient (SHARK) ... done ( 6.4 sec)
14888
14889------------------
14890CARTESIAN GRADIENT
14891------------------
14892
14893 1 C : 0.000001720 0.000002223 -0.000001724
14894 2 C : -0.000008400 0.000020017 0.000005385
14895 3 C : 0.000019096 -0.000024036 0.000005527
14896 4 P : -0.000008133 0.000002939 -0.000005425
14897 5 O : -0.000004283 -0.000001143 -0.000003763
14898 6 - : 0.000000000 0.000000000 0.000000000
14899
14900Difference to translation invariance:
14901 : -0.0000000000 -0.0000000000 -0.0000000000
14902
14903Difference to rotation invariance:
14904 : 0.0000024785 -0.0000043174 -0.0000440964
14905
14906Norm of the cartesian gradient ... 0.0000402752
14907RMS gradient ... 0.0000094930
14908MAX gradient ... 0.0000240364
14909
14910-------
14911TIMINGS
14912-------
14913
14914Total SCF gradient time ... 6.520 sec
14915
14916One electron gradient .... 0.017 sec ( 0.3%)
14917Two electron gradient .... 6.409 sec ( 98.3%)
14918
14919Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
14920------------------------------------------------------------------------------
14921 ORCA GEOMETRY RELAXATION STEP
14922------------------------------------------------------------------------------
14923
14924Reading the OPT-File ....done
14925Number of atoms .... 6
14926Number of degrees of freedom .... 18
14927Current Energy .... -529.225958791 Eh
14928Current gradient norm .... 0.000040275 Eh/bohr
14929# of structures/gradients available .... 16
14930# of structures/gradients to be used .... 10
14931First structure used .... 6
14932Maximum allowed component of the step .... 0.300
14933Making redundant internal coordinates ... done
14934Evaluating the coordinates ... done
14935Calculating the B-matrix .... done
14936Evaluating the initial hessian ... done
14937Transforming the gradients ....done
14938Building the approximate hessian ....(BFGS)done
14939Eigenvalues of the approximate hessian:
14940 -0.026682 0.000000 0.557504 1.808034 3.392153 7.161257
14941 7.647703 7.904775 12.724038 14.062021 28.716854 41.065832
14942 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
14943
14944computing the step ....done
14945
14946The length of the step is .... 0.000022
14947Storing new coordinates ....done
14948The predicted energy change is .... -0.000000000
14949Previously predicted energy change .... -0.000000000
14950Actually observed energy change .... -0.000000009
14951Ratio of predicted to observed change .... 65.421170828
14952
14953 .--------------------.
14954 ----------------------|Geometry convergence|-------------------------
14955 Item value Tolerance Converged
14956 ---------------------------------------------------------------------
14957 Energy change -0.0000000093 0.0000000100 YES
14958 RMS gradient 0.0000094930 0.0000080000 NO
14959 MAX gradient 0.0000240364 0.0000300000 YES
14960 RMS step 0.0000051919 0.0001000000 YES
14961 MAX step 0.0000146730 0.0002000000 YES
14962 -------------------------------------------------------------------------
14963
14964The optimization has not yet converged - more geometry cycles are needed
14965
14966
14967 *************************************************************
14968 * GEOMETRY OPTIMIZATION CYCLE 17 *
14969 *************************************************************
14970---------------------------------
14971CARTESIAN COORDINATES (ANGSTROEM)
14972---------------------------------
14973 C -1.630406 -0.950896 0.000003
14974 C -0.524166 -0.307503 -0.000002
14975 C 0.565093 0.328747 0.000001
14976 P 1.969492 1.149053 -0.000000
14977 O -2.619646 -1.526639 -0.000001
14978 - 0.001536 -0.037478 -0.006587
14979
14980----------------------------
14981CARTESIAN COORDINATES (A.U.)
14982----------------------------
14983 NO LB ZA FRAG MASS X Y Z
14984 0 C 6.0000 0 12.011 -3.081021 -1.796933 0.000005
14985 1 C 6.0000 0 12.011 -0.990531 -0.581096 -0.000004
14986 2 C 6.0000 0 12.011 1.067870 0.621241 0.000003
14987 3 P 15.0000 0 30.974 3.721800 2.171395 -0.000001
14988 4 O 8.0000 0 15.999 -4.950413 -2.884929 -0.000002
14989 5 - 0.0000 0 0.000 0.002904 -0.070824 -0.012448
14990
14991--------------------------------
14992INTERNAL COORDINATES (ANGSTROEM)
14993--------------------------------
14994 C 0 0 0 0.000000000000 0.00000000 0.00000000
14995 C 1 0 0 1.279734816185 0.00000000 0.00000000
14996 C 2 1 0 1.261466701883 179.89271267 0.00000000
14997 P 3 2 1 1.626419047467 179.99934038 198.24129985
14998 O 1 2 3 1.144584922034 179.98277426 178.85744868
14999 - 2 1 5 0.591033012363 176.93743481 10.70433017
15000
15001---------------------------
15002INTERNAL COORDINATES (A.U.)
15003---------------------------
15004 C 0 0 0 0.000000000000 0.00000000 0.00000000
15005 C 1 0 0 2.418348326634 0.00000000 0.00000000
15006 C 2 1 0 2.383826593619 179.89271267 0.00000000
15007 P 3 2 1 3.073486578705 179.99934038 198.24129985
15008 O 1 2 3 2.162952039660 179.98277426 178.85744868
15009 - 2 1 5 1.116890529473 176.93743481 10.70433017
15010
15011
15012
15013 ************************************************************
15014 * Program running with 4 parallel MPI-processes *
15015 * working on a common directory *
15016 ************************************************************
15017------------------------------------------------------------------------------
15018 ___
15019 / \ - P O W E R E D B Y -
15020 / \
15021 | | | _ _ __ _____ __ __
15022 | | | | | | | / \ | _ \ | | / |
15023 \ \/ | | | | / \ | | | | | | / /
15024 / \ \ | |__| | / /\ \ | |_| | | |/ /
15025 | | | | __ | / /__\ \ | / | \
15026 | | | | | | | | __ | | \ | |\ \
15027 \ / | | | | | | | | | |\ \ | | \ \
15028 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
15029
15030 - O R C A' S B I G F R I E N D -
15031 &
15032 - I N T E G R A L F E E D E R -
15033
15034 v1 FN, 2020, v2 2021
15035------------------------------------------------------------------------------
15036
15037
15038Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
15039----------------------
15040SHARK INTEGRAL PACKAGE
15041----------------------
15042
15043Number of atoms ... 6
15044Number of basis functions ... 208
15045Number of shells ... 92
15046Maximum angular momentum ... 3
15047Integral batch strategy ... SHARK/LIBINT Hybrid
15048RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
15049Printlevel ... 1
15050Contraction scheme used ... PARTIAL GENERAL contraction
15051Coulomb Range Separation ... NOT USED
15052Exchange Range Separation ... NOT USED
15053Finite Nucleus Model ... NOT USED
15054Auxiliary Coulomb fitting basis ... NOT available
15055Auxiliary J/K fitting basis ... NOT available
15056Auxiliary Correlation fitting basis ... NOT available
15057Auxiliary 'external' fitting basis ... NOT available
15058Integral threshold ... 1.000000e-13
15059Primitive cut-off ... 1.000000e-14
15060Primitive pair pre-selection threshold ... 1.000000e-14
15061
15062Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
15063Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
15064Organizing shell pair data ... done ( 0.0 sec)
15065Shell pair information
15066Total number of shell pairs ... 4278
15067Shell pairs after pre-screening ... 3158
15068Total number of primitive shell pairs ... 5062
15069Primitive shell pairs kept ... 3651
15070 la=0 lb=0: 888 shell pairs
15071 la=1 lb=0: 893 shell pairs
15072 la=1 lb=1: 207 shell pairs
15073 la=2 lb=0: 507 shell pairs
15074 la=2 lb=1: 207 shell pairs
15075 la=2 lb=2: 62 shell pairs
15076 la=3 lb=0: 233 shell pairs
15077 la=3 lb=1: 93 shell pairs
15078 la=3 lb=2: 53 shell pairs
15079 la=3 lb=3: 15 shell pairs
15080
15081Calculating one electron integrals ... done ( 0.0 sec)
15082Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201113196238 Eh
15083
15084SHARK setup successfully completed in 0.2 seconds
15085
15086Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
15087
15088
15089 ************************************************************
15090 * Program running with 4 parallel MPI-processes *
15091 * working on a common directory *
15092 ************************************************************
15093
15094Diagonalization of the overlap matrix:
15095Smallest eigenvalue ... 1.783e-05
15096Time for diagonalization ... 0.004 sec
15097Threshold for overlap eigenvalues ... 1.000e-08
15098Number of eigenvalues below threshold ... 0
15099Time for construction of square roots ... 0.002 sec
15100Total time needed ... 0.006 sec
15101
15102
15103
15104 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
15105
15106
15107
15108 ************************************************************
15109 * Program running with 4 parallel MPI-processes *
15110 * working on a common directory *
15111 ************************************************************
15112-------------------------------------------------------------------------------
15113 ORCA-CASSCF
15114-------------------------------------------------------------------------------
15115
15116Setting up the integral package ... done
15117Building the CAS space ... done (1016 configurations for Mult=2)
15118----------------
15119GENERAL CI SETUP
15120----------------
15121
15122Checking configurations ... done
15123Determining NSOMO,NDOMO and NVMO ... done
15124Building up the tree ... done
15125Building N-1 electron tree ... done
15126Building RI configuration space ... done
15127Analyzing the RI configuration space ... done
15128Determining NDOMO,NSOMO,NVMO for RI space ... done
15129Determination of address arrays ... done
15130Looking for max. no of open shells ... done
15131Setting up coupling coefficient container ... Memory for address arrays ... done
15132Make address arrays ... done
15133Memory for buffers ... done
15134Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
15135Trivial cases - DOMO's ... done ( 0.0 MB)
15136Number of open shells ... 1
15137domo->virtual excitations ... done ( 0.0 MB)
15138domo->somo excitations ... done ( 0.0 MB)
15139somo->virtual excitations ... done ( 0.0 MB)
15140somo->somo excitations ... done ( 0.0 MB)
15141Number of open shells ... 3
15142domo->virtual excitations ... done ( 0.0 MB)
15143domo->somo excitations ... done ( 0.0 MB)
15144somo->virtual excitations ... done ( 0.0 MB)
15145somo->somo excitations ... done ( 0.0 MB)
15146Number of open shells ... 5
15147domo->virtual excitations ... done ( 0.0 MB)
15148domo->somo excitations ... done ( 0.0 MB)
15149somo->virtual excitations ... done ( 0.0 MB)
15150somo->somo excitations ... done ( 0.0 MB)
15151Number of open shells ... 7
15152domo->virtual excitations ... done ( 0.1 MB)
15153domo->somo excitations ... done ( 0.1 MB)
15154somo->virtual excitations ... done ( 0.1 MB)
15155somo->somo excitations ... done ( 0.1 MB)
15156Coupling container construction done
15157done
15158Now recording sub-block dimensions ... done
15159Memory used for TGeneralCI arrays = 0.7 MB
15160 Original space = 0.0
15161 RI space = 0.0
15162 Address arrays = 0.1
15163 Coupling coeffs = 0.5
15164Multiplicity ... 2
15165# of electrons ... 7
15166# of orbitals ... 8
15167# of roots requested ... 1
15168Configuration space:
15169# of configurations ... 1016
15170# of CSF's ... 2352
15171# of rejected configurations ... 0
15172Min. # of SOMOs ... 1
15173Max. # of SOMOs ... 7
15174Max. # of DOMOs ... 3
15175Max. # of VMOs ... 4
15176RI Configuration space:
15177# of configurations ... 1016
15178# of CSF's ... 2352
15179# of rejected configurations ... 0
15180Min. # of SOMOs ... 0
15181Max. # of SOMOs ... 7
15182Max. # of DOMOs ... 3
15183Max. # of VMOs ... 4
15184(N-1) Electron Configuration space:
15185# of configurations ... 784
15186CSF dimensions:
15187 1 SOMOs give 1 CSFs
15188 3 SOMOs give 2 CSFs
15189 5 SOMOs give 5 CSFs
15190 7 SOMOs give 14 CSFs
15191
15192
15193SYSTEM-SPECIFIC SETTINGS:
15194Number of active electrons ... 7
15195Number of active orbitals ... 8
15196Total number of electrons ... 41
15197Total number of orbitals ... 159
15198
15199Determined orbital ranges:
15200 Internal 0 - 16 ( 17 orbitals)
15201 Active 17 - 24 ( 8 orbitals)
15202 External 25 - 158 ( 134 orbitals)
15203Number of rotation parameters ... 3486
15204
15205CI-STEP:
15206CI strategy ... General CI
15207Number of multiplicity blocks ... 1
15208BLOCK 1 WEIGHT= 1.0000
15209 Multiplicity ... 2
15210 #(Configurations) ... 1016
15211 #(CSFs) ... 2352
15212 #(Roots) ... 1
15213 ROOT=0 WEIGHT= 1.000000
15214
15215 PrintLevel ... 1
15216 N(GuessMat) ... 512
15217 MaxDim(CI) ... 10
15218 MaxIter(CI) ... 64
15219 Energy Tolerance CI ... 1.00e-08
15220 Residual Tolerance CI ... 1.00e-08
15221 Shift(CI) ... 1.00e-04
15222
15223INTEGRAL-TRANSFORMATION-STEP:
15224 Algorithm ... EXACT
15225
15226ORBITAL-IMPROVEMENT-STEP:
15227 Algorithm ... SuperCI(PT)
15228 Default Parametrization ... CAYLEY
15229 Act-Act rotations ... depends on algorithm used
15230
15231 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
15232 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
15233
15234 MaxRot ... 2.00e-01
15235 Max. no of vectors (DIIS) ... 15
15236 DThresh (cut-off) metric ... 1.00e-06
15237 Switch step at gradient ... 3.00e-02
15238 Switch step at iteration ... 50
15239 Switch step to ... SuperCI(PT)
15240
15241SCF-SETTINGS:
15242 Incremental ... on
15243 RIJCOSX approximation ... off
15244 RI-JK approximation ... off
15245 AO integral handling ... DIRECT
15246 Integral Neglect Thresh ... 1.00e-13
15247 Primitive cutoff TCut ... 1.00e-14
15248 Energy convergence tolerance ... 1.00e-07
15249 Orbital gradient convergence ... 1.00e-05
15250 Max. number of iterations ... 75
15251
15252
15253FINAL ORBITALS:
15254 Active Orbitals ... natural
15255 Internal Orbitals ... canonical
15256 External Orbitals ... canonical
15257
15258------------------
15259CAS-SCF ITERATIONS
15260------------------
15261
15262
15263MACRO-ITERATION 1:
15264 --- Inactive Energy E0 = -516.90642724 Eh
15265CI-ITERATION 0:
15266 -529.220218048 0.026898179670 ( 0.00)
15267CI-ITERATION 1:
15268 -529.225917309 0.000186419681 ( 0.00)
15269CI-ITERATION 2:
15270 -529.225958137 0.000003045569 ( 0.00)
15271CI-ITERATION 3:
15272 -529.225958782 0.000000033580 ( 0.00)
15273CI-ITERATION 4:
15274 -529.225958789 0.000000000218 ( 0.00)
15275 CI-PROBLEM SOLVED
15276 DENSITIES MADE
15277
15278 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
15279
15280BLOCK 1 MULT= 2 NROOTS= 1
15281ROOT 0: E= -529.2259587891 Eh
15282 0.97333 [ 0]: 22210000
15283 0.00897 [ 24]: 22012000
15284 0.00804 [ 70]: 21111100
15285 0.00438 [ 634]: 02210020
15286 0.00336 [ 148]: 20210200
15287
15288 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
15289
15290 E(CAS)= -529.225958789 Eh DE= 0.000000e+00
15291 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
15292 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
15293 ||g|| = 2.888394e-04 Max(G)= -1.833347e-04 Rot=24,14
15294 --- Orbital Update [SuperCI(PT)]
15295 --- Canonicalize Internal Space
15296 --- Canonicalize External Space
15297 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000400474 Max(X)(18,13) = 0.000172598
15298 --- SFit(Active Orbitals)
15299
15300MACRO-ITERATION 2:
15301 --- Inactive Energy E0 = -516.90642595 Eh
15302CI-ITERATION 0:
15303 -529.220218038 0.026898300333 ( 0.00)
15304CI-ITERATION 1:
15305 -529.225917322 0.000186419964 ( 0.00)
15306CI-ITERATION 2:
15307 -529.225958150 0.000003045578 ( 0.00)
15308CI-ITERATION 3:
15309 -529.225958795 0.000000033580 ( 0.00)
15310CI-ITERATION 4:
15311 -529.225958802 0.000000000218 ( 0.00)
15312 CI-PROBLEM SOLVED
15313 DENSITIES MADE
15314 E(CAS)= -529.225958802 Eh DE= -1.316653e-08
15315 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
15316 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
15317 ||g|| = 1.480517e-04 Max(G)= 5.886022e-05 Rot=149,14
15318 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
15319 --- FINALIZING ORBITALS ---
15320 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
15321 --- Forming Natural Orbitals
15322 --- Canonicalize Internal Space
15323 --- Canonicalize External Space
15324
15325MACRO-ITERATION 3:
15326 --- Inactive Energy E0 = -516.90642595 Eh
15327 --- All densities will be recomputed
15328CI-ITERATION 0:
15329 -529.220218038 0.026898299731 ( 0.00)
15330CI-ITERATION 1:
15331 -529.225917322 0.000186420027 ( 0.00)
15332CI-ITERATION 2:
15333 -529.225958150 0.000003045578 ( 0.00)
15334CI-ITERATION 3:
15335 -529.225958795 0.000000033580 ( 0.00)
15336CI-ITERATION 4:
15337 -529.225958802 0.000000000218 ( 0.00)
15338 CI-PROBLEM SOLVED
15339 DENSITIES MADE
15340 E(CAS)= -529.225958802 Eh DE= -3.410605e-13
15341 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
15342 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
15343 ||g|| = 1.480517e-04 Max(G)= -5.886106e-05 Rot=149,14
15344--------------
15345CASSCF RESULTS
15346--------------
15347
15348Final CASSCF energy : -529.225958802 Eh -14400.9705 eV
15349
15350
15351---------------------------------------------
15352CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
15353---------------------------------------------
15354
15355ROOT 0: E= -529.2259588023 Eh
15356 0.97333 [ 0]: 22210000
15357 0.00897 [ 24]: 22012000
15358 0.00804 [ 70]: 21111100
15359 0.00438 [ 634]: 02210020
15360 0.00336 [ 148]: 20210200
15361
15362
15363--------------
15364DENSITY MATRIX
15365--------------
15366
15367 0 1 2 3 4 5
15368 0 1.990732 -0.000000 0.000000 0.000000 0.000000 -0.000000
15369 1 -0.000000 1.982844 0.000000 0.000000 -0.000000 -0.000000
15370 2 0.000000 0.000000 1.972854 -0.000000 -0.000000 0.000000
15371 3 0.000000 0.000000 -0.000000 1.000000 -0.000000 0.000000
15372 4 0.000000 -0.000000 -0.000000 -0.000000 0.026728 0.000000
15373 5 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.015525
15374 6 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
15375 7 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
15376 6 7
15377 0 0.000000 -0.000000
15378 1 -0.000000 -0.000000
15379 2 -0.000000 -0.000000
15380 3 0.000000 0.000000
15381 4 0.000000 0.000000
15382 5 -0.000000 -0.000000
15383 6 0.009268 -0.000000
15384 7 -0.000000 0.002049
15385Trace of the electron density: 7.000000
15386Extracting Spin-Density from 2-RDM (MULT=2) ... done
15387
15388-------------------
15389SPIN-DENSITY MATRIX
15390-------------------
15391
15392 0 1 2 3 4 5
15393 0 0.000193 0.000004 0.000000 0.000012 0.000008 0.000238
15394 1 0.000004 -0.000003 0.000000 0.000006 0.000000 0.000044
15395 2 0.000000 0.000000 -0.000001 0.000000 0.000041 -0.000000
15396 3 0.000012 0.000006 0.000000 0.999613 -0.000000 0.000011
15397 4 0.000008 0.000000 0.000041 -0.000000 0.000001 0.000000
15398 5 0.000238 0.000044 -0.000000 0.000011 0.000000 0.000003
15399 6 -0.014805 -0.000342 -0.000002 0.000006 -0.000000 -0.000001
15400 7 0.000010 -0.000252 -0.000000 0.000000 -0.000000 0.000000
15401 6 7
15402 0 -0.014805 0.000010
15403 1 -0.000342 -0.000252
15404 2 -0.000002 -0.000000
15405 3 0.000006 0.000000
15406 4 -0.000000 -0.000000
15407 5 -0.000001 0.000000
15408 6 0.000194 0.000001
15409 7 0.000001 0.000000
15410Trace of the spin density: 1.000000
15411
15412-----------------
15413ENERGY COMPONENTS
15414-----------------
15415
15416One electron energy : -1017.025838066 Eh -27674.6800 eV
15417Two electron energy : 341.598766067 Eh 9295.3750 eV
15418Nuclear repulsion energy : 146.201113196 Eh 3978.3345 eV
15419 ----------------
15420 -529.225958802
15421
15422Kinetic energy : 529.180202260 Eh 14399.7254 eV
15423Potential energy : -1058.406161062 Eh -28800.6958 eV
15424Virial ratio : -2.000086467
15425 ----------------
15426 -529.225958802
15427
15428Core energy : -516.906425948 Eh -14065.7389 eV
15429
15430
15431----------------------------
15432LOEWDIN REDUCED ACTIVE MOs
15433----------------------------
15434
15435 12 13 14 15 16 17
15436 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
15437 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
15438 -------- -------- -------- -------- -------- --------
15439 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
15440 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
15441 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
15442 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
15443 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
15444 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
15445 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
15446 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
15447 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
15448 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
15449 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
15450 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
15451 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
15452 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
15453 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
15454
15455 18 19 20 21 22 23
15456 -1.04737 -0.61309 -0.18104 0.52659 1.06259 0.80333
15457 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
15458 -------- -------- -------- -------- -------- --------
15459 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
15460 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
15461 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
15462 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
15463 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
15464 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
15465 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
15466 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
15467 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
15468 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
15469 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
15470 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
15471 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
15472 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
15473 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
15474 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
15475 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
15476
15477 24 25 26 27 28 29
15478 1.87559 0.05995 0.15984 0.22547 0.27501 0.29593
15479 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
15480 -------- -------- -------- -------- -------- --------
15481 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
15482 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
15483 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
15484 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
15485 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
15486 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
15487 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
15488 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
15489 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
15490 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
15491 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
15492 2 C px 0.1 0.0 6.7 9.1 0.2 0.0
15493 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
15494 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
15495 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
15496 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
15497 3 P px 0.0 0.0 7.2 18.5 15.5 0.0
15498 3 P py 0.0 0.0 21.5 6.2 5.3 0.0
15499 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
15500 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
15501 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
15502 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
15503 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
15504 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
15505 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
15506 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
15507
15508
15509-------------------------------------------------------------
15510 Forming the transition density ... done in 0.000389 sec
15511-------------------------------------------------------------
15512
15513
15514
15515==========================================
15516CASSCF UV, CD spectra and dipole moments
15517==========================================
15518-------------------
15519ABSORPTION SPECTRUM
15520-------------------
15521
15522Center of mass = ( 0.0000, 0.0000, -0.0000)
15523Nuclear contribution to the dipole moment = -1.798471, -1.049249, 0.000000 au
15524
15525Calculating the Dipole integrals ... done
15526Transforming integrals ... done
15527Calculating the Linear Momentum integrals ... done
15528Transforming integrals ... done
15529Calculating the Angular Momentum integrals ... done
15530Transforming integrals ... done
15531
15532------------------------------------------------------------------------------
15533 DIPOLE MOMENTS
15534------------------------------------------------------------------------------
15535 Root Block TX TY TZ |T|
15536 (Debye) (Debye) (Debye) (Debye)
15537------------------------------------------------------------------------------
15538 0 0 -0.10024 -0.05674 -0.00014 0.11518
15539
15540--------------
15541CASSCF TIMINGS
15542--------------
15543
15544Total time ... 12.9 sec
15545Sum of individual times ... 12.7 sec ( 98.8%)
15546
15547Calculation of AO operators
15548 F(Core) operator ... 2.6 sec ( 19.9%)
15549 G(Act) operator ... 2.5 sec ( 19.8%)
15550 J(AO) operators ... 0.0 sec ( 0.0%)
15551Calculation of MO transformed quantities
15552 J(MO) operators ... 7.3 sec ( 56.9%)
15553 (pq|rs) integrals ... 0.0 sec ( 0.0%)
15554 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
15555Configuration interaction steps
15556 CI-setup phase ... 0.0 sec ( 0.1%)
15557 CI-solution phase ... 0.3 sec ( 2.0%)
15558 Generation of densities ... 0.0 sec ( 0.1%)
15559Orbital improvement steps
15560 Orbital gradient ... 0.0 sec ( 0.0%)
15561 O(1) converger ... 0.0 sec ( 0.0%)
15562Properties ... 0.0 sec ( 0.0%)
15563 SOC integral calculation ... 0.0 sec ( 0.0%)
15564 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
15565 SOC RMEs ... 0.0 sec ( 0.0%)
15566
15567Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
15568
15569------------------------- --------------------
15570FINAL SINGLE POINT ENERGY -529.225958802263
15571------------------------- --------------------
15572
15573
15574
15575 ************************************************************
15576 * Program running with 4 parallel MPI-processes *
15577 * working on a common directory *
15578 ************************************************************
15579------------------------------------------------------------------------------
15580 ORCA SCF GRADIENT CALCULATION
15581------------------------------------------------------------------------------
15582
15583Gradient of the Hartree-Fock SCF energy:
15584Hartree-Fock type ... CASSCF
15585Number of electrons in CAS ... 7
15586Number of orbitals in CAS ... 8
15587File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
15588Number of operators ... 1
15589Number of atoms ... 6
15590Basis set dimensions ... 159
15591Integral neglect threshold ... 1.0e-13
15592Integral primitive cutoff ... 1.0e-14
15593SHARK Integral package ... ON
15594
15595Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
15596HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
15597Two-Electron gradient (SHARK) ... done ( 6.4 sec)
15598
15599------------------
15600CARTESIAN GRADIENT
15601------------------
15602
15603 1 C : -0.000010425 -0.000000967 -0.000001208
15604 2 C : -0.000002896 0.000036830 0.000006202
15605 3 C : 0.000026237 -0.000035285 0.000005206
15606 4 P : -0.000008059 0.000000148 -0.000005747
15607 5 O : -0.000004856 -0.000000726 -0.000004452
15608 6 - : 0.000000000 0.000000000 0.000000000
15609
15610Difference to translation invariance:
15611 : -0.0000000000 -0.0000000000 0.0000000000
15612
15613Difference to rotation invariance:
15614 : 0.0000021663 -0.0000037886 -0.0001002636
15615
15616Norm of the cartesian gradient ... 0.0000601397
15617RMS gradient ... 0.0000141751
15618MAX gradient ... 0.0000368296
15619
15620-------
15621TIMINGS
15622-------
15623
15624Total SCF gradient time ... 6.539 sec
15625
15626One electron gradient .... 0.020 sec ( 0.3%)
15627Two electron gradient .... 6.409 sec ( 98.0%)
15628
15629Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
15630------------------------------------------------------------------------------
15631 ORCA GEOMETRY RELAXATION STEP
15632------------------------------------------------------------------------------
15633
15634Reading the OPT-File ....done
15635Number of atoms .... 6
15636Number of degrees of freedom .... 18
15637Current Energy .... -529.225958802 Eh
15638Current gradient norm .... 0.000060140 Eh/bohr
15639# of structures/gradients available .... 17
15640# of structures/gradients to be used .... 10
15641First structure used .... 7
15642Maximum allowed component of the step .... 0.300
15643Making redundant internal coordinates ... done
15644Evaluating the coordinates ... done
15645Calculating the B-matrix .... done
15646Evaluating the initial hessian ... done
15647Transforming the gradients ....done
15648Building the approximate hessian ....(BFGS)done
15649Eigenvalues of the approximate hessian:
15650 -2.222541 -0.026394 0.000000 0.620187 3.040806 7.157686
15651 7.677737 7.896039 12.488753 14.062264 28.520790 41.007352
15652 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
15653
15654computing the step ....done
15655
15656The length of the step is .... 0.000005
15657Storing new coordinates ....done
15658The predicted energy change is .... -0.000000000
15659Previously predicted energy change .... -0.000000000
15660Actually observed energy change .... -0.000000011
15661Ratio of predicted to observed change .... 33.861214773
15662
15663 .--------------------.
15664 ----------------------|Geometry convergence|-------------------------
15665 Item value Tolerance Converged
15666 ---------------------------------------------------------------------
15667 Energy change -0.0000000108 0.0000000100 NO
15668 RMS gradient 0.0000141751 0.0000080000 NO
15669 MAX gradient 0.0000368296 0.0000300000 NO
15670 RMS step 0.0000012495 0.0001000000 YES
15671 MAX step 0.0000031952 0.0002000000 YES
15672 -------------------------------------------------------------------------
15673
15674The optimization has not yet converged - more geometry cycles are needed
15675
15676
15677 *************************************************************
15678 * GEOMETRY OPTIMIZATION CYCLE 18 *
15679 *************************************************************
15680---------------------------------
15681CARTESIAN COORDINATES (ANGSTROEM)
15682---------------------------------
15683 C -1.630406 -0.950895 0.000003
15684 C -0.524166 -0.307503 -0.000002
15685 C 0.565093 0.328747 0.000001
15686 P 1.969490 1.149052 -0.000000
15687 O -2.619644 -1.526638 -0.000001
15688 - 0.001537 -0.037478 -0.006587
15689
15690----------------------------
15691CARTESIAN COORDINATES (A.U.)
15692----------------------------
15693 NO LB ZA FRAG MASS X Y Z
15694 0 C 6.0000 0 12.011 -3.081021 -1.796932 0.000005
15695 1 C 6.0000 0 12.011 -0.990530 -0.581097 -0.000003
15696 2 C 6.0000 0 12.011 1.067870 0.621241 0.000002
15697 3 P 15.0000 0 30.974 3.721797 2.171393 -0.000001
15698 4 O 8.0000 0 15.999 -4.950410 -2.884928 -0.000002
15699 5 - 0.0000 0 0.000 0.002905 -0.070824 -0.012448
15700
15701--------------------------------
15702INTERNAL COORDINATES (ANGSTROEM)
15703--------------------------------
15704 C 0 0 0 0.000000000000 0.00000000 0.00000000
15705 C 1 0 0 1.279734798635 0.00000000 0.00000000
15706 C 2 1 0 1.261466450542 179.89263616 0.00000000
15707 P 3 2 1 1.626416964139 179.99931331 196.51322600
15708 O 1 2 3 1.144583690481 179.98271875 178.85081339
15709 - 2 1 5 0.591033113220 176.93750803 10.70215296
15710
15711---------------------------
15712INTERNAL COORDINATES (A.U.)
15713---------------------------
15714 C 0 0 0 0.000000000000 0.00000000 0.00000000
15715 C 1 0 0 2.418348293470 0.00000000 0.00000000
15716 C 2 1 0 2.383826118653 179.89263616 0.00000000
15717 P 3 2 1 3.073482641785 179.99931331 196.51322600
15718 O 1 2 3 2.162949712363 179.98271875 178.85081339
15719 - 2 1 5 1.116890720065 176.93750803 10.70215296
15720
15721
15722
15723 ************************************************************
15724 * Program running with 4 parallel MPI-processes *
15725 * working on a common directory *
15726 ************************************************************
15727------------------------------------------------------------------------------
15728 ___
15729 / \ - P O W E R E D B Y -
15730 / \
15731 | | | _ _ __ _____ __ __
15732 | | | | | | | / \ | _ \ | | / |
15733 \ \/ | | | | / \ | | | | | | / /
15734 / \ \ | |__| | / /\ \ | |_| | | |/ /
15735 | | | | __ | / /__\ \ | / | \
15736 | | | | | | | | __ | | \ | |\ \
15737 \ / | | | | | | | | | |\ \ | | \ \
15738 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
15739
15740 - O R C A' S B I G F R I E N D -
15741 &
15742 - I N T E G R A L F E E D E R -
15743
15744 v1 FN, 2020, v2 2021
15745------------------------------------------------------------------------------
15746
15747
15748Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
15749----------------------
15750SHARK INTEGRAL PACKAGE
15751----------------------
15752
15753Number of atoms ... 6
15754Number of basis functions ... 208
15755Number of shells ... 92
15756Maximum angular momentum ... 3
15757Integral batch strategy ... SHARK/LIBINT Hybrid
15758RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
15759Printlevel ... 1
15760Contraction scheme used ... PARTIAL GENERAL contraction
15761Coulomb Range Separation ... NOT USED
15762Exchange Range Separation ... NOT USED
15763Finite Nucleus Model ... NOT USED
15764Auxiliary Coulomb fitting basis ... NOT available
15765Auxiliary J/K fitting basis ... NOT available
15766Auxiliary Correlation fitting basis ... NOT available
15767Auxiliary 'external' fitting basis ... NOT available
15768Integral threshold ... 1.000000e-13
15769Primitive cut-off ... 1.000000e-14
15770Primitive pair pre-selection threshold ... 1.000000e-14
15771
15772Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
15773Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
15774Organizing shell pair data ... done ( 0.0 sec)
15775Shell pair information
15776Total number of shell pairs ... 4278
15777Shell pairs after pre-screening ... 3158
15778Total number of primitive shell pairs ... 5062
15779Primitive shell pairs kept ... 3651
15780 la=0 lb=0: 888 shell pairs
15781 la=1 lb=0: 893 shell pairs
15782 la=1 lb=1: 207 shell pairs
15783 la=2 lb=0: 507 shell pairs
15784 la=2 lb=1: 207 shell pairs
15785 la=2 lb=2: 62 shell pairs
15786 la=3 lb=0: 233 shell pairs
15787 la=3 lb=1: 93 shell pairs
15788 la=3 lb=2: 53 shell pairs
15789 la=3 lb=3: 15 shell pairs
15790
15791Calculating one electron integrals ... done ( 0.0 sec)
15792Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201214656347 Eh
15793
15794SHARK setup successfully completed in 0.2 seconds
15795
15796Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
15797
15798
15799 ************************************************************
15800 * Program running with 4 parallel MPI-processes *
15801 * working on a common directory *
15802 ************************************************************
15803
15804Diagonalization of the overlap matrix:
15805Smallest eigenvalue ... 1.783e-05
15806Time for diagonalization ... 0.003 sec
15807Threshold for overlap eigenvalues ... 1.000e-08
15808Number of eigenvalues below threshold ... 0
15809Time for construction of square roots ... 0.001 sec
15810Total time needed ... 0.005 sec
15811
15812
15813
15814 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
15815
15816
15817
15818 ************************************************************
15819 * Program running with 4 parallel MPI-processes *
15820 * working on a common directory *
15821 ************************************************************
15822-------------------------------------------------------------------------------
15823 ORCA-CASSCF
15824-------------------------------------------------------------------------------
15825
15826Setting up the integral package ... done
15827Building the CAS space ... done (1016 configurations for Mult=2)
15828----------------
15829GENERAL CI SETUP
15830----------------
15831
15832Checking configurations ... done
15833Determining NSOMO,NDOMO and NVMO ... done
15834Building up the tree ... done
15835Building N-1 electron tree ... done
15836Building RI configuration space ... done
15837Analyzing the RI configuration space ... done
15838Determining NDOMO,NSOMO,NVMO for RI space ... done
15839Determination of address arrays ... done
15840Looking for max. no of open shells ... done
15841Setting up coupling coefficient container ... Memory for address arrays ... done
15842Make address arrays ... done
15843Memory for buffers ... done
15844Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
15845Trivial cases - DOMO's ... done ( 0.0 MB)
15846Number of open shells ... 1
15847domo->virtual excitations ... done ( 0.0 MB)
15848domo->somo excitations ... done ( 0.0 MB)
15849somo->virtual excitations ... done ( 0.0 MB)
15850somo->somo excitations ... done ( 0.0 MB)
15851Number of open shells ... 3
15852domo->virtual excitations ... done ( 0.0 MB)
15853domo->somo excitations ... done ( 0.0 MB)
15854somo->virtual excitations ... done ( 0.0 MB)
15855somo->somo excitations ... done ( 0.0 MB)
15856Number of open shells ... 5
15857domo->virtual excitations ... done ( 0.0 MB)
15858domo->somo excitations ... done ( 0.0 MB)
15859somo->virtual excitations ... done ( 0.0 MB)
15860somo->somo excitations ... done ( 0.0 MB)
15861Number of open shells ... 7
15862domo->virtual excitations ... done ( 0.1 MB)
15863domo->somo excitations ... done ( 0.1 MB)
15864somo->virtual excitations ... done ( 0.1 MB)
15865somo->somo excitations ... done ( 0.1 MB)
15866Coupling container construction done
15867done
15868Now recording sub-block dimensions ... done
15869Memory used for TGeneralCI arrays = 0.7 MB
15870 Original space = 0.0
15871 RI space = 0.0
15872 Address arrays = 0.1
15873 Coupling coeffs = 0.5
15874Multiplicity ... 2
15875# of electrons ... 7
15876# of orbitals ... 8
15877# of roots requested ... 1
15878Configuration space:
15879# of configurations ... 1016
15880# of CSF's ... 2352
15881# of rejected configurations ... 0
15882Min. # of SOMOs ... 1
15883Max. # of SOMOs ... 7
15884Max. # of DOMOs ... 3
15885Max. # of VMOs ... 4
15886RI Configuration space:
15887# of configurations ... 1016
15888# of CSF's ... 2352
15889# of rejected configurations ... 0
15890Min. # of SOMOs ... 0
15891Max. # of SOMOs ... 7
15892Max. # of DOMOs ... 3
15893Max. # of VMOs ... 4
15894(N-1) Electron Configuration space:
15895# of configurations ... 784
15896CSF dimensions:
15897 1 SOMOs give 1 CSFs
15898 3 SOMOs give 2 CSFs
15899 5 SOMOs give 5 CSFs
15900 7 SOMOs give 14 CSFs
15901
15902
15903SYSTEM-SPECIFIC SETTINGS:
15904Number of active electrons ... 7
15905Number of active orbitals ... 8
15906Total number of electrons ... 41
15907Total number of orbitals ... 159
15908
15909Determined orbital ranges:
15910 Internal 0 - 16 ( 17 orbitals)
15911 Active 17 - 24 ( 8 orbitals)
15912 External 25 - 158 ( 134 orbitals)
15913Number of rotation parameters ... 3486
15914
15915CI-STEP:
15916CI strategy ... General CI
15917Number of multiplicity blocks ... 1
15918BLOCK 1 WEIGHT= 1.0000
15919 Multiplicity ... 2
15920 #(Configurations) ... 1016
15921 #(CSFs) ... 2352
15922 #(Roots) ... 1
15923 ROOT=0 WEIGHT= 1.000000
15924
15925 PrintLevel ... 1
15926 N(GuessMat) ... 512
15927 MaxDim(CI) ... 10
15928 MaxIter(CI) ... 64
15929 Energy Tolerance CI ... 1.00e-08
15930 Residual Tolerance CI ... 1.00e-08
15931 Shift(CI) ... 1.00e-04
15932
15933INTEGRAL-TRANSFORMATION-STEP:
15934 Algorithm ... EXACT
15935
15936ORBITAL-IMPROVEMENT-STEP:
15937 Algorithm ... SuperCI(PT)
15938 Default Parametrization ... CAYLEY
15939 Act-Act rotations ... depends on algorithm used
15940
15941 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
15942 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
15943
15944 MaxRot ... 2.00e-01
15945 Max. no of vectors (DIIS) ... 15
15946 DThresh (cut-off) metric ... 1.00e-06
15947 Switch step at gradient ... 3.00e-02
15948 Switch step at iteration ... 50
15949 Switch step to ... SuperCI(PT)
15950
15951SCF-SETTINGS:
15952 Incremental ... on
15953 RIJCOSX approximation ... off
15954 RI-JK approximation ... off
15955 AO integral handling ... DIRECT
15956 Integral Neglect Thresh ... 1.00e-13
15957 Primitive cutoff TCut ... 1.00e-14
15958 Energy convergence tolerance ... 1.00e-07
15959 Orbital gradient convergence ... 1.00e-05
15960 Max. number of iterations ... 75
15961
15962
15963FINAL ORBITALS:
15964 Active Orbitals ... natural
15965 Internal Orbitals ... canonical
15966 External Orbitals ... canonical
15967
15968------------------
15969CAS-SCF ITERATIONS
15970------------------
15971
15972
15973MACRO-ITERATION 1:
15974 --- Inactive Energy E0 = -516.90641814 Eh
15975CI-ITERATION 0:
15976 -529.220218037 0.026898319021 ( 0.00)
15977CI-ITERATION 1:
15978 -529.225917322 0.000186419648 ( 0.00)
15979CI-ITERATION 2:
15980 -529.225958150 0.000003045551 ( 0.00)
15981CI-ITERATION 3:
15982 -529.225958795 0.000000033579 ( 0.00)
15983CI-ITERATION 4:
15984 -529.225958802 0.000000000218 ( 0.00)
15985 CI-PROBLEM SOLVED
15986 DENSITIES MADE
15987
15988 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
15989
15990BLOCK 1 MULT= 2 NROOTS= 1
15991ROOT 0: E= -529.2259588022 Eh
15992 0.97333 [ 0]: 22210000
15993 0.00897 [ 24]: 22012000
15994 0.00804 [ 70]: 21111100
15995 0.00438 [ 634]: 02210020
15996 0.00336 [ 148]: 20210200
15997
15998 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
15999
16000 E(CAS)= -529.225958802 Eh DE= 0.000000e+00
16001 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
16002 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
16003 ||g|| = 1.576811e-04 Max(G)= -5.672608e-05 Rot=149,14
16004 --- Orbital Update [SuperCI(PT)]
16005 --- Canonicalize Internal Space
16006 --- Canonicalize External Space
16007 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000440231 Max(X)(18,13) = 0.000190290
16008 --- SFit(Active Orbitals)
16009
16010MACRO-ITERATION 2:
16011 --- Inactive Energy E0 = -516.90642203 Eh
16012CI-ITERATION 0:
16013 -529.220218052 0.026898320099 ( 0.00)
16014CI-ITERATION 1:
16015 -529.225917336 0.000186419512 ( 0.00)
16016CI-ITERATION 2:
16017 -529.225958164 0.000003045554 ( 0.00)
16018CI-ITERATION 3:
16019 -529.225958809 0.000000033579 ( 0.00)
16020CI-ITERATION 4:
16021 -529.225958816 0.000000000218 ( 0.00)
16022 CI-PROBLEM SOLVED
16023 DENSITIES MADE
16024 E(CAS)= -529.225958816 Eh DE= -1.380658e-08
16025 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
16026 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
16027 ||g|| = 7.868500e-05 Max(G)= -4.038799e-05 Rot=24,14
16028 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
16029 --- FINALIZING ORBITALS ---
16030 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
16031 --- Forming Natural Orbitals
16032 --- Canonicalize Internal Space
16033 --- Canonicalize External Space
16034
16035MACRO-ITERATION 3:
16036 --- Inactive Energy E0 = -516.90642203 Eh
16037 --- All densities will be recomputed
16038CI-ITERATION 0:
16039 -529.220218052 0.026898320012 ( 0.00)
16040CI-ITERATION 1:
16041 -529.225917336 0.000186419648 ( 0.00)
16042CI-ITERATION 2:
16043 -529.225958164 0.000003045557 ( 0.00)
16044CI-ITERATION 3:
16045 -529.225958809 0.000000033579 ( 0.00)
16046CI-ITERATION 4:
16047 -529.225958816 0.000000000218 ( 0.00)
16048 CI-PROBLEM SOLVED
16049 DENSITIES MADE
16050 E(CAS)= -529.225958816 Eh DE= 2.273737e-13
16051 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
16052 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
16053 ||g|| = 7.868500e-05 Max(G)= 4.038878e-05 Rot=24,14
16054--------------
16055CASSCF RESULTS
16056--------------
16057
16058Final CASSCF energy : -529.225958816 Eh -14400.9705 eV
16059
16060
16061---------------------------------------------
16062CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
16063---------------------------------------------
16064
16065ROOT 0: E= -529.2259588160 Eh
16066 0.97333 [ 0]: 22210000
16067 0.00897 [ 24]: 22012000
16068 0.00804 [ 70]: 21111100
16069 0.00438 [ 634]: 02210020
16070 0.00336 [ 148]: 20210200
16071
16072
16073--------------
16074DENSITY MATRIX
16075--------------
16076
16077 0 1 2 3 4 5
16078 0 1.990732 0.000000 -0.000000 0.000000 0.000000 -0.000000
16079 1 0.000000 1.982844 0.000000 -0.000000 0.000000 -0.000000
16080 2 -0.000000 0.000000 1.972854 0.000000 -0.000000 -0.000000
16081 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 0.000000
16082 4 0.000000 0.000000 -0.000000 -0.000000 0.026728 0.000000
16083 5 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.015525
16084 6 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
16085 7 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
16086 6 7
16087 0 -0.000000 -0.000000
16088 1 -0.000000 -0.000000
16089 2 -0.000000 0.000000
16090 3 -0.000000 0.000000
16091 4 -0.000000 0.000000
16092 5 0.000000 -0.000000
16093 6 0.009268 0.000000
16094 7 0.000000 0.002049
16095Trace of the electron density: 7.000000
16096Extracting Spin-Density from 2-RDM (MULT=2) ... done
16097
16098-------------------
16099SPIN-DENSITY MATRIX
16100-------------------
16101
16102 0 1 2 3 4 5
16103 0 0.000193 -0.000004 -0.000000 0.000012 0.000009 0.000238
16104 1 -0.000004 -0.000003 0.000000 -0.000007 -0.000000 -0.000044
16105 2 -0.000000 0.000000 -0.000001 -0.000000 -0.000041 0.000000
16106 3 0.000012 -0.000007 -0.000000 0.999613 -0.000000 0.000012
16107 4 0.000009 -0.000000 -0.000041 -0.000000 0.000001 0.000000
16108 5 0.000238 -0.000044 0.000000 0.000012 0.000000 0.000003
16109 6 0.014805 -0.000342 -0.000002 -0.000006 0.000000 0.000001
16110 7 0.000010 0.000252 0.000000 0.000000 -0.000000 0.000000
16111 6 7
16112 0 0.014805 0.000010
16113 1 -0.000342 0.000252
16114 2 -0.000002 0.000000
16115 3 -0.000006 0.000000
16116 4 0.000000 -0.000000
16117 5 0.000001 0.000000
16118 6 0.000194 -0.000001
16119 7 -0.000001 0.000000
16120Trace of the spin density: 1.000000
16121
16122-----------------
16123ENERGY COMPONENTS
16124-----------------
16125
16126One electron energy : -1017.026050545 Eh -27674.6858 eV
16127Two electron energy : 341.598877073 Eh 9295.3780 eV
16128Nuclear repulsion energy : 146.201214656 Eh 3978.3373 eV
16129 ----------------
16130 -529.225958816
16131
16132Kinetic energy : 529.180225139 Eh 14399.7260 eV
16133Potential energy : -1058.406183955 Eh -28800.6965 eV
16134Virial ratio : -2.000086424
16135 ----------------
16136 -529.225958816
16137
16138Core energy : -516.906422031 Eh -14065.7388 eV
16139
16140
16141----------------------------
16142LOEWDIN REDUCED ACTIVE MOs
16143----------------------------
16144
16145 12 13 14 15 16 17
16146 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
16147 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
16148 -------- -------- -------- -------- -------- --------
16149 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
16150 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
16151 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
16152 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
16153 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
16154 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
16155 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
16156 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
16157 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
16158 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
16159 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
16160 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
16161 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
16162 3 P py 3.4 0.0 5.0 0.0 40.0 10.1
16163 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
16164
16165 18 19 20 21 22 23
16166 -1.04737 -0.61309 -0.18104 0.52659 1.06259 0.80333
16167 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
16168 -------- -------- -------- -------- -------- --------
16169 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
16170 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
16171 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
16172 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
16173 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
16174 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
16175 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
16176 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
16177 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
16178 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
16179 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
16180 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
16181 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
16182 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
16183 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
16184 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
16185 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
16186
16187 24 25 26 27 28 29
16188 1.87559 0.05995 0.15984 0.22547 0.27501 0.29593
16189 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
16190 -------- -------- -------- -------- -------- --------
16191 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
16192 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
16193 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
16194 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
16195 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
16196 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
16197 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
16198 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
16199 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
16200 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
16201 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
16202 2 C px 0.1 0.0 6.7 9.1 0.2 0.0
16203 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
16204 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
16205 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
16206 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
16207 3 P px 0.0 0.0 7.2 18.5 15.5 0.0
16208 3 P py 0.0 0.0 21.5 6.2 5.3 0.0
16209 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
16210 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
16211 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
16212 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
16213 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
16214 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
16215 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
16216 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
16217
16218
16219-------------------------------------------------------------
16220 Forming the transition density ... done in 0.000384 sec
16221-------------------------------------------------------------
16222
16223
16224
16225==========================================
16226CASSCF UV, CD spectra and dipole moments
16227==========================================
16228-------------------
16229ABSORPTION SPECTRUM
16230-------------------
16231
16232Center of mass = ( 0.0000, 0.0000, -0.0000)
16233Nuclear contribution to the dipole moment = -1.798469, -1.049249, 0.000000 au
16234
16235Calculating the Dipole integrals ... done
16236Transforming integrals ... done
16237Calculating the Linear Momentum integrals ... done
16238Transforming integrals ... done
16239Calculating the Angular Momentum integrals ... done
16240Transforming integrals ... done
16241
16242------------------------------------------------------------------------------
16243 DIPOLE MOMENTS
16244------------------------------------------------------------------------------
16245 Root Block TX TY TZ |T|
16246 (Debye) (Debye) (Debye) (Debye)
16247------------------------------------------------------------------------------
16248 0 0 -0.10023 -0.05674 -0.00015 0.11518
16249
16250--------------
16251CASSCF TIMINGS
16252--------------
16253
16254Total time ... 12.9 sec
16255Sum of individual times ... 12.7 sec ( 98.8%)
16256
16257Calculation of AO operators
16258 F(Core) operator ... 2.5 sec ( 19.8%)
16259 G(Act) operator ... 2.5 sec ( 19.7%)
16260 J(AO) operators ... 0.0 sec ( 0.0%)
16261Calculation of MO transformed quantities
16262 J(MO) operators ... 7.3 sec ( 57.0%)
16263 (pq|rs) integrals ... 0.0 sec ( 0.0%)
16264 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
16265Configuration interaction steps
16266 CI-setup phase ... 0.0 sec ( 0.1%)
16267 CI-solution phase ... 0.3 sec ( 2.1%)
16268 Generation of densities ... 0.0 sec ( 0.1%)
16269Orbital improvement steps
16270 Orbital gradient ... 0.0 sec ( 0.0%)
16271 O(1) converger ... 0.0 sec ( 0.0%)
16272Properties ... 0.0 sec ( 0.0%)
16273 SOC integral calculation ... 0.0 sec ( 0.0%)
16274 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
16275 SOC RMEs ... 0.0 sec ( 0.0%)
16276
16277Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
16278
16279------------------------- --------------------
16280FINAL SINGLE POINT ENERGY -529.225958816038
16281------------------------- --------------------
16282
16283
16284
16285 ************************************************************
16286 * Program running with 4 parallel MPI-processes *
16287 * working on a common directory *
16288 ************************************************************
16289------------------------------------------------------------------------------
16290 ORCA SCF GRADIENT CALCULATION
16291------------------------------------------------------------------------------
16292
16293Gradient of the Hartree-Fock SCF energy:
16294Hartree-Fock type ... CASSCF
16295Number of electrons in CAS ... 7
16296Number of orbitals in CAS ... 8
16297File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
16298Number of operators ... 1
16299Number of atoms ... 6
16300Basis set dimensions ... 159
16301Integral neglect threshold ... 1.0e-13
16302Integral primitive cutoff ... 1.0e-14
16303SHARK Integral package ... ON
16304
16305Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
16306HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
16307Two-Electron gradient (SHARK) ... done ( 6.4 sec)
16308
16309------------------
16310CARTESIAN GRADIENT
16311------------------
16312
16313 1 C : -0.000004268 -0.000025308 -0.000003461
16314 2 C : 0.000012273 0.000002594 0.000003562
16315 3 C : 0.000006390 0.000014874 0.000010125
16316 4 P : -0.000011039 0.000003938 -0.000005678
16317 5 O : -0.000003356 0.000003901 -0.000004547
16318 6 - : 0.000000000 0.000000000 0.000000000
16319
16320Difference to translation invariance:
16321 : -0.0000000000 -0.0000000000 0.0000000000
16322
16323Difference to rotation invariance:
16324 : 0.0000112291 -0.0000193262 0.0000964086
16325
16326Norm of the cartesian gradient ... 0.0000377102
16327RMS gradient ... 0.0000088884
16328MAX gradient ... 0.0000253075
16329
16330-------
16331TIMINGS
16332-------
16333
16334Total SCF gradient time ... 6.558 sec
16335
16336One electron gradient .... 0.019 sec ( 0.3%)
16337Two electron gradient .... 6.426 sec ( 98.0%)
16338
16339Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
16340------------------------------------------------------------------------------
16341 ORCA GEOMETRY RELAXATION STEP
16342------------------------------------------------------------------------------
16343
16344Reading the OPT-File ....done
16345Number of atoms .... 6
16346Number of degrees of freedom .... 18
16347Current Energy .... -529.225958816 Eh
16348Current gradient norm .... 0.000037710 Eh/bohr
16349# of structures/gradients available .... 18
16350# of structures/gradients to be used .... 10
16351First structure used .... 8
16352Maximum allowed component of the step .... 0.300
16353Making redundant internal coordinates ... done
16354Evaluating the coordinates ... done
16355Calculating the B-matrix .... done
16356Evaluating the initial hessian ... done
16357Transforming the gradients ....done
16358Building the approximate hessian ....(BFGS)done
16359Eigenvalues of the approximate hessian:
16360 -0.765130 -0.026336 0.000000 2.533055 5.857107 7.114947
16361 7.843492 12.407096 13.976394 26.588731 38.712237 96.764124
16362 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
16363
16364computing the step ....done
16365
16366The length of the step is .... 0.000003
16367Storing new coordinates ....done
16368The predicted energy change is .... -0.000000000
16369Previously predicted energy change .... -0.000000000
16370Actually observed energy change .... -0.000000014
16371Ratio of predicted to observed change .... 983.927098527
16372
16373 .--------------------.
16374 ----------------------|Geometry convergence|-------------------------
16375 Item value Tolerance Converged
16376 ---------------------------------------------------------------------
16377 Energy change -0.0000000138 0.0000000100 NO
16378 RMS gradient 0.0000088884 0.0000080000 NO
16379 MAX gradient 0.0000253075 0.0000300000 YES
16380 RMS step 0.0000007949 0.0001000000 YES
16381 MAX step 0.0000024773 0.0002000000 YES
16382 -------------------------------------------------------------------------
16383
16384The optimization has not yet converged - more geometry cycles are needed
16385
16386
16387 *************************************************************
16388 * GEOMETRY OPTIMIZATION CYCLE 19 *
16389 *************************************************************
16390---------------------------------
16391CARTESIAN COORDINATES (ANGSTROEM)
16392---------------------------------
16393 C -1.630406 -0.950894 0.000003
16394 C -0.524165 -0.307504 -0.000002
16395 C 0.565092 0.328747 0.000001
16396 P 1.969490 1.149052 -0.000000
16397 O -2.619645 -1.526639 -0.000001
16398 - 0.001538 -0.037479 -0.006587
16399
16400----------------------------
16401CARTESIAN COORDINATES (A.U.)
16402----------------------------
16403 NO LB ZA FRAG MASS X Y Z
16404 0 C 6.0000 0 12.011 -3.081021 -1.796929 0.000006
16405 1 C 6.0000 0 12.011 -0.990529 -0.581098 -0.000003
16406 2 C 6.0000 0 12.011 1.067870 0.621241 0.000002
16407 3 P 15.0000 0 30.974 3.721797 2.171393 -0.000001
16408 4 O 8.0000 0 15.999 -4.950411 -2.884929 -0.000003
16409 5 - 0.0000 0 0.000 0.002906 -0.070824 -0.012449
16410
16411--------------------------------
16412INTERNAL COORDINATES (ANGSTROEM)
16413--------------------------------
16414 C 0 0 0 0.000000000000 0.00000000 0.00000000
16415 C 1 0 0 1.279734061863 0.00000000 0.00000000
16416 C 2 1 0 1.261466363294 179.89251512 0.00000000
16417 P 3 2 1 1.626417151908 179.99927723 194.45666131
16418 O 1 2 3 1.144585019568 179.98255925 178.76424533
16419 - 2 1 5 0.591033429577 176.93763092 10.61376677
16420
16421---------------------------
16422INTERNAL COORDINATES (A.U.)
16423---------------------------
16424 C 0 0 0 0.000000000000 0.00000000 0.00000000
16425 C 1 0 0 2.418346901173 0.00000000 0.00000000
16426 C 2 1 0 2.383825953780 179.89251512 0.00000000
16427 P 3 2 1 3.073482996618 179.99927723 194.45666131
16428 O 1 2 3 2.162952223973 179.98255925 178.76424533
16429 - 2 1 5 1.116891317892 176.93763092 10.61376677
16430
16431
16432
16433 ************************************************************
16434 * Program running with 4 parallel MPI-processes *
16435 * working on a common directory *
16436 ************************************************************
16437------------------------------------------------------------------------------
16438 ___
16439 / \ - P O W E R E D B Y -
16440 / \
16441 | | | _ _ __ _____ __ __
16442 | | | | | | | / \ | _ \ | | / |
16443 \ \/ | | | | / \ | | | | | | / /
16444 / \ \ | |__| | / /\ \ | |_| | | |/ /
16445 | | | | __ | / /__\ \ | / | \
16446 | | | | | | | | __ | | \ | |\ \
16447 \ / | | | | | | | | | |\ \ | | \ \
16448 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
16449
16450 - O R C A' S B I G F R I E N D -
16451 &
16452 - I N T E G R A L F E E D E R -
16453
16454 v1 FN, 2020, v2 2021
16455------------------------------------------------------------------------------
16456
16457
16458Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
16459----------------------
16460SHARK INTEGRAL PACKAGE
16461----------------------
16462
16463Number of atoms ... 6
16464Number of basis functions ... 208
16465Number of shells ... 92
16466Maximum angular momentum ... 3
16467Integral batch strategy ... SHARK/LIBINT Hybrid
16468RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
16469Printlevel ... 1
16470Contraction scheme used ... PARTIAL GENERAL contraction
16471Coulomb Range Separation ... NOT USED
16472Exchange Range Separation ... NOT USED
16473Finite Nucleus Model ... NOT USED
16474Auxiliary Coulomb fitting basis ... NOT available
16475Auxiliary J/K fitting basis ... NOT available
16476Auxiliary Correlation fitting basis ... NOT available
16477Auxiliary 'external' fitting basis ... NOT available
16478Integral threshold ... 1.000000e-13
16479Primitive cut-off ... 1.000000e-14
16480Primitive pair pre-selection threshold ... 1.000000e-14
16481
16482Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
16483Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
16484Organizing shell pair data ... done ( 0.0 sec)
16485Shell pair information
16486Total number of shell pairs ... 4278
16487Shell pairs after pre-screening ... 3158
16488Total number of primitive shell pairs ... 5062
16489Primitive shell pairs kept ... 3651
16490 la=0 lb=0: 888 shell pairs
16491 la=1 lb=0: 893 shell pairs
16492 la=1 lb=1: 207 shell pairs
16493 la=2 lb=0: 507 shell pairs
16494 la=2 lb=1: 207 shell pairs
16495 la=2 lb=2: 62 shell pairs
16496 la=3 lb=0: 233 shell pairs
16497 la=3 lb=1: 93 shell pairs
16498 la=3 lb=2: 53 shell pairs
16499 la=3 lb=3: 15 shell pairs
16500
16501Calculating one electron integrals ... done ( 0.0 sec)
16502Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201193683190 Eh
16503
16504SHARK setup successfully completed in 0.2 seconds
16505
16506Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
16507
16508
16509 ************************************************************
16510 * Program running with 4 parallel MPI-processes *
16511 * working on a common directory *
16512 ************************************************************
16513
16514Diagonalization of the overlap matrix:
16515Smallest eigenvalue ... 1.783e-05
16516Time for diagonalization ... 0.004 sec
16517Threshold for overlap eigenvalues ... 1.000e-08
16518Number of eigenvalues below threshold ... 0
16519Time for construction of square roots ... 0.002 sec
16520Total time needed ... 0.006 sec
16521
16522
16523
16524 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
16525
16526
16527
16528 ************************************************************
16529 * Program running with 4 parallel MPI-processes *
16530 * working on a common directory *
16531 ************************************************************
16532-------------------------------------------------------------------------------
16533 ORCA-CASSCF
16534-------------------------------------------------------------------------------
16535
16536Setting up the integral package ... done
16537Building the CAS space ... done (1016 configurations for Mult=2)
16538----------------
16539GENERAL CI SETUP
16540----------------
16541
16542Checking configurations ... done
16543Determining NSOMO,NDOMO and NVMO ... done
16544Building up the tree ... done
16545Building N-1 electron tree ... done
16546Building RI configuration space ... done
16547Analyzing the RI configuration space ... done
16548Determining NDOMO,NSOMO,NVMO for RI space ... done
16549Determination of address arrays ... done
16550Looking for max. no of open shells ... done
16551Setting up coupling coefficient container ... Memory for address arrays ... done
16552Make address arrays ... done
16553Memory for buffers ... done
16554Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
16555Trivial cases - DOMO's ... done ( 0.0 MB)
16556Number of open shells ... 1
16557domo->virtual excitations ... done ( 0.0 MB)
16558domo->somo excitations ... done ( 0.0 MB)
16559somo->virtual excitations ... done ( 0.0 MB)
16560somo->somo excitations ... done ( 0.0 MB)
16561Number of open shells ... 3
16562domo->virtual excitations ... done ( 0.0 MB)
16563domo->somo excitations ... done ( 0.0 MB)
16564somo->virtual excitations ... done ( 0.0 MB)
16565somo->somo excitations ... done ( 0.0 MB)
16566Number of open shells ... 5
16567domo->virtual excitations ... done ( 0.0 MB)
16568domo->somo excitations ... done ( 0.0 MB)
16569somo->virtual excitations ... done ( 0.0 MB)
16570somo->somo excitations ... done ( 0.0 MB)
16571Number of open shells ... 7
16572domo->virtual excitations ... done ( 0.1 MB)
16573domo->somo excitations ... done ( 0.1 MB)
16574somo->virtual excitations ... done ( 0.1 MB)
16575somo->somo excitations ... done ( 0.1 MB)
16576Coupling container construction done
16577done
16578Now recording sub-block dimensions ... done
16579Memory used for TGeneralCI arrays = 0.7 MB
16580 Original space = 0.0
16581 RI space = 0.0
16582 Address arrays = 0.1
16583 Coupling coeffs = 0.5
16584Multiplicity ... 2
16585# of electrons ... 7
16586# of orbitals ... 8
16587# of roots requested ... 1
16588Configuration space:
16589# of configurations ... 1016
16590# of CSF's ... 2352
16591# of rejected configurations ... 0
16592Min. # of SOMOs ... 1
16593Max. # of SOMOs ... 7
16594Max. # of DOMOs ... 3
16595Max. # of VMOs ... 4
16596RI Configuration space:
16597# of configurations ... 1016
16598# of CSF's ... 2352
16599# of rejected configurations ... 0
16600Min. # of SOMOs ... 0
16601Max. # of SOMOs ... 7
16602Max. # of DOMOs ... 3
16603Max. # of VMOs ... 4
16604(N-1) Electron Configuration space:
16605# of configurations ... 784
16606CSF dimensions:
16607 1 SOMOs give 1 CSFs
16608 3 SOMOs give 2 CSFs
16609 5 SOMOs give 5 CSFs
16610 7 SOMOs give 14 CSFs
16611
16612
16613SYSTEM-SPECIFIC SETTINGS:
16614Number of active electrons ... 7
16615Number of active orbitals ... 8
16616Total number of electrons ... 41
16617Total number of orbitals ... 159
16618
16619Determined orbital ranges:
16620 Internal 0 - 16 ( 17 orbitals)
16621 Active 17 - 24 ( 8 orbitals)
16622 External 25 - 158 ( 134 orbitals)
16623Number of rotation parameters ... 3486
16624
16625CI-STEP:
16626CI strategy ... General CI
16627Number of multiplicity blocks ... 1
16628BLOCK 1 WEIGHT= 1.0000
16629 Multiplicity ... 2
16630 #(Configurations) ... 1016
16631 #(CSFs) ... 2352
16632 #(Roots) ... 1
16633 ROOT=0 WEIGHT= 1.000000
16634
16635 PrintLevel ... 1
16636 N(GuessMat) ... 512
16637 MaxDim(CI) ... 10
16638 MaxIter(CI) ... 64
16639 Energy Tolerance CI ... 1.00e-08
16640 Residual Tolerance CI ... 1.00e-08
16641 Shift(CI) ... 1.00e-04
16642
16643INTEGRAL-TRANSFORMATION-STEP:
16644 Algorithm ... EXACT
16645
16646ORBITAL-IMPROVEMENT-STEP:
16647 Algorithm ... SuperCI(PT)
16648 Default Parametrization ... CAYLEY
16649 Act-Act rotations ... depends on algorithm used
16650
16651 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
16652 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
16653
16654 MaxRot ... 2.00e-01
16655 Max. no of vectors (DIIS) ... 15
16656 DThresh (cut-off) metric ... 1.00e-06
16657 Switch step at gradient ... 3.00e-02
16658 Switch step at iteration ... 50
16659 Switch step to ... SuperCI(PT)
16660
16661SCF-SETTINGS:
16662 Incremental ... on
16663 RIJCOSX approximation ... off
16664 RI-JK approximation ... off
16665 AO integral handling ... DIRECT
16666 Integral Neglect Thresh ... 1.00e-13
16667 Primitive cutoff TCut ... 1.00e-14
16668 Energy convergence tolerance ... 1.00e-07
16669 Orbital gradient convergence ... 1.00e-05
16670 Max. number of iterations ... 75
16671
16672
16673FINAL ORBITALS:
16674 Active Orbitals ... natural
16675 Internal Orbitals ... canonical
16676 External Orbitals ... canonical
16677
16678------------------
16679CAS-SCF ITERATIONS
16680------------------
16681
16682
16683MACRO-ITERATION 1:
16684 --- Inactive Energy E0 = -516.90642741 Eh
16685CI-ITERATION 0:
16686 -529.220218050 0.026898323327 ( 0.00)
16687CI-ITERATION 1:
16688 -529.225917336 0.000186419681 ( 0.00)
16689CI-ITERATION 2:
16690 -529.225958164 0.000003045571 ( 0.00)
16691CI-ITERATION 3:
16692 -529.225958809 0.000000033580 ( 0.00)
16693CI-ITERATION 4:
16694 -529.225958816 0.000000000218 ( 0.00)
16695 CI-PROBLEM SOLVED
16696 DENSITIES MADE
16697
16698 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
16699
16700BLOCK 1 MULT= 2 NROOTS= 1
16701ROOT 0: E= -529.2259588161 Eh
16702 0.97333 [ 0]: 22210000
16703 0.00897 [ 24]: 22012000
16704 0.00804 [ 70]: 21111100
16705 0.00438 [ 634]: 02210020
16706 0.00336 [ 148]: 20210200
16707
16708 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
16709
16710 E(CAS)= -529.225958816 Eh DE= 0.000000e+00
16711 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
16712 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
16713 ||g|| = 9.430226e-05 Max(G)= 3.996052e-05 Rot=24,14
16714 --- Orbital Update [SuperCI(PT)]
16715 --- Canonicalize Internal Space
16716 --- Canonicalize External Space
16717 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000485973 Max(X)(18,13) = 0.000209090
16718 --- SFit(Active Orbitals)
16719
16720MACRO-ITERATION 2:
16721 --- Inactive Energy E0 = -516.90642468 Eh
16722CI-ITERATION 0:
16723 -529.220218068 0.026898317967 ( 0.00)
16724CI-ITERATION 1:
16725 -529.225917352 0.000186419342 ( 0.00)
16726CI-ITERATION 2:
16727 -529.225958180 0.000003045569 ( 0.00)
16728CI-ITERATION 3:
16729 -529.225958825 0.000000033579 ( 0.00)
16730CI-ITERATION 4:
16731 -529.225958832 0.000000000218 ( 0.00)
16732 CI-PROBLEM SOLVED
16733 DENSITIES MADE
16734 E(CAS)= -529.225958832 Eh DE= -1.635772e-08
16735 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
16736 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
16737 ||g|| = 7.158304e-05 Max(G)= -2.578522e-05 Rot=18,13
16738 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
16739 --- FINALIZING ORBITALS ---
16740 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
16741 --- Forming Natural Orbitals
16742 --- Canonicalize Internal Space
16743 --- Canonicalize External Space
16744
16745MACRO-ITERATION 3:
16746 --- Inactive Energy E0 = -516.90642468 Eh
16747 --- All densities will be recomputed
16748CI-ITERATION 0:
16749 -529.220218068 0.026898315678 ( 0.00)
16750CI-ITERATION 1:
16751 -529.225917352 0.000186419547 ( 0.00)
16752CI-ITERATION 2:
16753 -529.225958180 0.000003045573 ( 0.00)
16754CI-ITERATION 3:
16755 -529.225958825 0.000000033580 ( 0.00)
16756CI-ITERATION 4:
16757 -529.225958832 0.000000000218 ( 0.00)
16758 CI-PROBLEM SOLVED
16759 DENSITIES MADE
16760 E(CAS)= -529.225958832 Eh DE= 1.136868e-13
16761 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
16762 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927 0.00205
16763 ||g|| = 7.158304e-05 Max(G)= -2.578517e-05 Rot=18,13
16764--------------
16765CASSCF RESULTS
16766--------------
16767
16768Final CASSCF energy : -529.225958832 Eh -14400.9705 eV
16769
16770
16771---------------------------------------------
16772CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
16773---------------------------------------------
16774
16775ROOT 0: E= -529.2259588324 Eh
16776 0.97333 [ 0]: 22210000
16777 0.00897 [ 24]: 22012000
16778 0.00804 [ 70]: 21111100
16779 0.00438 [ 634]: 02210020
16780 0.00336 [ 148]: 20210200
16781
16782
16783--------------
16784DENSITY MATRIX
16785--------------
16786
16787 0 1 2 3 4 5
16788 0 1.990732 -0.000000 0.000000 0.000000 0.000000 -0.000000
16789 1 -0.000000 1.982844 0.000000 0.000000 0.000000 0.000000
16790 2 0.000000 0.000000 1.972854 -0.000000 0.000000 0.000000
16791 3 0.000000 0.000000 -0.000000 1.000000 -0.000000 -0.000000
16792 4 0.000000 0.000000 0.000000 -0.000000 0.026728 -0.000000
16793 5 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.015525
16794 6 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000
16795 7 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000
16796 6 7
16797 0 -0.000000 -0.000000
16798 1 0.000000 0.000000
16799 2 -0.000000 0.000000
16800 3 0.000000 -0.000000
16801 4 0.000000 -0.000000
16802 5 0.000000 -0.000000
16803 6 0.009268 0.000000
16804 7 0.000000 0.002049
16805Trace of the electron density: 7.000000
16806Extracting Spin-Density from 2-RDM (MULT=2) ... done
16807
16808-------------------
16809SPIN-DENSITY MATRIX
16810-------------------
16811
16812 0 1 2 3 4 5
16813 0 0.000193 0.000004 0.000000 0.000013 0.000010 -0.000238
16814 1 0.000004 -0.000003 0.000000 0.000007 0.000000 -0.000044
16815 2 0.000000 0.000000 -0.000001 0.000000 0.000041 0.000000
16816 3 0.000013 0.000007 0.000000 0.999613 -0.000000 -0.000013
16817 4 0.000010 0.000000 0.000041 -0.000000 0.000001 -0.000000
16818 5 -0.000238 -0.000044 0.000000 -0.000013 -0.000000 0.000003
16819 6 -0.014805 -0.000342 -0.000002 0.000006 -0.000000 0.000001
16820 7 -0.000010 0.000252 0.000000 -0.000000 0.000000 0.000000
16821 6 7
16822 0 -0.014805 -0.000010
16823 1 -0.000342 0.000252
16824 2 -0.000002 0.000000
16825 3 0.000006 -0.000000
16826 4 -0.000000 0.000000
16827 5 0.000001 0.000000
16828 6 0.000194 -0.000001
16829 7 -0.000001 0.000000
16830Trace of the spin density: 1.000000
16831
16832-----------------
16833ENERGY COMPONENTS
16834-----------------
16835
16836One electron energy : -1017.026003776 Eh -27674.6845 eV
16837Two electron energy : 341.598851261 Eh 9295.3773 eV
16838Nuclear repulsion energy : 146.201193683 Eh 3978.3367 eV
16839 ----------------
16840 -529.225958832
16841
16842Kinetic energy : 529.180212084 Eh 14399.7256 eV
16843Potential energy : -1058.406170917 Eh -28800.6961 eV
16844Virial ratio : -2.000086448
16845 ----------------
16846 -529.225958832
16847
16848Core energy : -516.906424683 Eh -14065.7389 eV
16849
16850
16851----------------------------
16852LOEWDIN REDUCED ACTIVE MOs
16853----------------------------
16854
16855 12 13 14 15 16 17
16856 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
16857 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
16858 -------- -------- -------- -------- -------- --------
16859 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
16860 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
16861 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
16862 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
16863 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
16864 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
16865 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
16866 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
16867 2 C px 6.7 0.0 7.8 0.0 2.6 23.0
16868 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
16869 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
16870 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
16871 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
16872 3 P py 3.4 0.0 5.0 0.0 40.0 10.1
16873 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
16874
16875 18 19 20 21 22 23
16876 -1.04736 -0.61309 -0.18104 0.52659 1.06259 0.80333
16877 1.98284 1.97285 1.00000 0.02673 0.01552 0.00927
16878 -------- -------- -------- -------- -------- --------
16879 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
16880 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
16881 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
16882 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
16883 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
16884 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
16885 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
16886 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
16887 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
16888 2 C py 0.0 0.4 0.0 0.9 0.0 7.4
16889 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
16890 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
16891 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
16892 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
16893 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
16894 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
16895 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
16896
16897 24 25 26 27 28 29
16898 1.87559 0.05995 0.15984 0.22547 0.27501 0.29593
16899 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
16900 -------- -------- -------- -------- -------- --------
16901 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
16902 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
16903 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
16904 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
16905 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
16906 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
16907 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
16908 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
16909 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
16910 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
16911 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
16912 2 C px 0.1 0.0 6.7 9.1 0.2 0.0
16913 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
16914 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
16915 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
16916 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
16917 3 P px 0.0 0.0 7.2 18.5 15.5 0.0
16918 3 P py 0.0 0.0 21.5 6.2 5.3 0.0
16919 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
16920 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
16921 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
16922 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
16923 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
16924 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
16925 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
16926 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
16927
16928
16929-------------------------------------------------------------
16930 Forming the transition density ... done in 0.000393 sec
16931-------------------------------------------------------------
16932
16933
16934
16935==========================================
16936CASSCF UV, CD spectra and dipole moments
16937==========================================
16938-------------------
16939ABSORPTION SPECTRUM
16940-------------------
16941
16942Center of mass = ( 0.0000, 0.0000, -0.0000)
16943Nuclear contribution to the dipole moment = -1.798469, -1.049249, 0.000000 au
16944
16945Calculating the Dipole integrals ... done
16946Transforming integrals ... done
16947Calculating the Linear Momentum integrals ... done
16948Transforming integrals ... done
16949Calculating the Angular Momentum integrals ... done
16950Transforming integrals ... done
16951
16952------------------------------------------------------------------------------
16953 DIPOLE MOMENTS
16954------------------------------------------------------------------------------
16955 Root Block TX TY TZ |T|
16956 (Debye) (Debye) (Debye) (Debye)
16957------------------------------------------------------------------------------
16958 0 0 -0.10023 -0.05672 -0.00017 0.11516
16959
16960--------------
16961CASSCF TIMINGS
16962--------------
16963
16964Total time ... 12.9 sec
16965Sum of individual times ... 12.7 sec ( 98.8%)
16966
16967Calculation of AO operators
16968 F(Core) operator ... 2.6 sec ( 19.9%)
16969 G(Act) operator ... 2.5 sec ( 19.8%)
16970 J(AO) operators ... 0.0 sec ( 0.0%)
16971Calculation of MO transformed quantities
16972 J(MO) operators ... 7.3 sec ( 56.9%)
16973 (pq|rs) integrals ... 0.0 sec ( 0.0%)
16974 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
16975Configuration interaction steps
16976 CI-setup phase ... 0.0 sec ( 0.1%)
16977 CI-solution phase ... 0.3 sec ( 2.1%)
16978 Generation of densities ... 0.0 sec ( 0.1%)
16979Orbital improvement steps
16980 Orbital gradient ... 0.0 sec ( 0.0%)
16981 O(1) converger ... 0.0 sec ( 0.0%)
16982Properties ... 0.0 sec ( 0.0%)
16983 SOC integral calculation ... 0.0 sec ( 0.0%)
16984 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
16985 SOC RMEs ... 0.0 sec ( 0.0%)
16986
16987Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
16988
16989------------------------- --------------------
16990FINAL SINGLE POINT ENERGY -529.225958832410
16991------------------------- --------------------
16992
16993
16994
16995 ************************************************************
16996 * Program running with 4 parallel MPI-processes *
16997 * working on a common directory *
16998 ************************************************************
16999------------------------------------------------------------------------------
17000 ORCA SCF GRADIENT CALCULATION
17001------------------------------------------------------------------------------
17002
17003Gradient of the Hartree-Fock SCF energy:
17004Hartree-Fock type ... CASSCF
17005Number of electrons in CAS ... 7
17006Number of orbitals in CAS ... 8
17007File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
17008Number of operators ... 1
17009Number of atoms ... 6
17010Basis set dimensions ... 159
17011Integral neglect threshold ... 1.0e-13
17012Integral primitive cutoff ... 1.0e-14
17013SHARK Integral package ... ON
17014
17015Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
17016HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
17017Two-Electron gradient (SHARK) ... done ( 6.4 sec)
17018
17019------------------
17020CARTESIAN GRADIENT
17021------------------
17022
17023 1 C : -0.000003224 -0.000010724 -0.000003045
17024 2 C : 0.000004046 0.000021790 0.000005826
17025 3 C : 0.000014936 -0.000014314 0.000008223
17026 4 P : -0.000009614 0.000002769 -0.000006030
17027 5 O : -0.000006143 0.000000479 -0.000004973
17028 6 - : 0.000000000 0.000000000 0.000000000
17029
17030Difference to translation invariance:
17031 : 0.0000000000 0.0000000000 0.0000000000
17032
17033Difference to rotation invariance:
17034 : 0.0000084503 -0.0000145718 -0.0000054582
17035
17036Norm of the cartesian gradient ... 0.0000368038
17037RMS gradient ... 0.0000086747
17038MAX gradient ... 0.0000217897
17039
17040-------
17041TIMINGS
17042-------
17043
17044Total SCF gradient time ... 6.534 sec
17045
17046One electron gradient .... 0.019 sec ( 0.3%)
17047Two electron gradient .... 6.433 sec ( 98.4%)
17048
17049Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
17050------------------------------------------------------------------------------
17051 ORCA GEOMETRY RELAXATION STEP
17052------------------------------------------------------------------------------
17053
17054Reading the OPT-File ....done
17055Number of atoms .... 6
17056Number of degrees of freedom .... 18
17057Current Energy .... -529.225958832 Eh
17058Current gradient norm .... 0.000036804 Eh/bohr
17059# of structures/gradients available .... 19
17060# of structures/gradients to be used .... 10
17061First structure used .... 9
17062Maximum allowed component of the step .... 0.300
17063Making redundant internal coordinates ... done
17064Evaluating the coordinates ... done
17065Calculating the B-matrix .... done
17066Evaluating the initial hessian ... done
17067Transforming the gradients ....done
17068Building the approximate hessian ....(BFGS)done
17069Eigenvalues of the approximate hessian:
17070 -0.648863 -0.025782 0.000000 0.309274 3.415209 7.112794
17071 7.862985 12.675152 13.993740 25.432613 38.222032 249.423900
17072 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
17073
17074computing the step ....done
17075
17076The length of the step is .... 0.000068
17077Storing new coordinates ....done
17078The predicted energy change is .... -0.000000001
17079Previously predicted energy change .... -0.000000000
17080Actually observed energy change .... -0.000000016
17081Ratio of predicted to observed change .... 481.530632361
17082
17083 .--------------------.
17084 ----------------------|Geometry convergence|-------------------------
17085 Item value Tolerance Converged
17086 ---------------------------------------------------------------------
17087 Energy change -0.0000000164 0.0000000100 NO
17088 RMS gradient 0.0000086747 0.0000080000 NO
17089 MAX gradient 0.0000217897 0.0000300000 YES
17090 RMS step 0.0000159139 0.0001000000 YES
17091 MAX step 0.0000441343 0.0002000000 YES
17092 -------------------------------------------------------------------------
17093
17094The optimization has not yet converged - more geometry cycles are needed
17095
17096
17097 *************************************************************
17098 * GEOMETRY OPTIMIZATION CYCLE 20 *
17099 *************************************************************
17100---------------------------------
17101CARTESIAN COORDINATES (ANGSTROEM)
17102---------------------------------
17103 C -1.630407 -0.950871 0.000009
17104 C -0.524163 -0.307521 -0.000002
17105 C 0.565087 0.328746 -0.000002
17106 P 1.969498 1.149057 0.000000
17107 O -2.619651 -1.526651 -0.000004
17108 - 0.001542 -0.037484 -0.006589
17109
17110----------------------------
17111CARTESIAN COORDINATES (A.U.)
17112----------------------------
17113 NO LB ZA FRAG MASS X Y Z
17114 0 C 6.0000 0 12.011 -3.081023 -1.796885 0.000016
17115 1 C 6.0000 0 12.011 -0.990525 -0.581130 -0.000004
17116 2 C 6.0000 0 12.011 1.067859 0.621241 -0.000004
17117 3 P 15.0000 0 30.974 3.721812 2.171404 0.000001
17118 4 O 8.0000 0 15.999 -4.950424 -2.884953 -0.000008
17119 5 - 0.0000 0 0.000 0.002914 -0.070835 -0.012451
17120
17121--------------------------------
17122INTERNAL COORDINATES (ANGSTROEM)
17123--------------------------------
17124 C 0 0 0 0.000000000000 0.00000000 0.00000000
17125 C 1 0 0 1.279716809961 0.00000000 0.00000000
17126 C 2 1 0 1.261467817641 179.89003024 0.00000000
17127 P 3 2 1 1.626431949315 179.99839894 176.73808349
17128 O 1 2 3 1.144607920259 179.97947720 177.13776400
17129 - 2 1 5 0.591040518447 176.94017130 8.92366077
17130
17131---------------------------
17132INTERNAL COORDINATES (A.U.)
17133---------------------------
17134 C 0 0 0 0.000000000000 0.00000000 0.00000000
17135 C 1 0 0 2.418314299802 0.00000000 0.00000000
17136 C 2 1 0 2.383828702096 179.89003024 0.00000000
17137 P 3 2 1 3.073510959666 179.99839894 176.73808349
17138 O 1 2 3 2.162995500006 179.97947720 177.13776400
17139 - 2 1 5 1.116904713916 176.94017130 8.92366077
17140
17141
17142
17143 ************************************************************
17144 * Program running with 4 parallel MPI-processes *
17145 * working on a common directory *
17146 ************************************************************
17147------------------------------------------------------------------------------
17148 ___
17149 / \ - P O W E R E D B Y -
17150 / \
17151 | | | _ _ __ _____ __ __
17152 | | | | | | | / \ | _ \ | | / |
17153 \ \/ | | | | / \ | | | | | | / /
17154 / \ \ | |__| | / /\ \ | |_| | | |/ /
17155 | | | | __ | / /__\ \ | / | \
17156 | | | | | | | | __ | | \ | |\ \
17157 \ / | | | | | | | | | |\ \ | | \ \
17158 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
17159
17160 - O R C A' S B I G F R I E N D -
17161 &
17162 - I N T E G R A L F E E D E R -
17163
17164 v1 FN, 2020, v2 2021
17165------------------------------------------------------------------------------
17166
17167
17168Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
17169----------------------
17170SHARK INTEGRAL PACKAGE
17171----------------------
17172
17173Number of atoms ... 6
17174Number of basis functions ... 208
17175Number of shells ... 92
17176Maximum angular momentum ... 3
17177Integral batch strategy ... SHARK/LIBINT Hybrid
17178RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
17179Printlevel ... 1
17180Contraction scheme used ... PARTIAL GENERAL contraction
17181Coulomb Range Separation ... NOT USED
17182Exchange Range Separation ... NOT USED
17183Finite Nucleus Model ... NOT USED
17184Auxiliary Coulomb fitting basis ... NOT available
17185Auxiliary J/K fitting basis ... NOT available
17186Auxiliary Correlation fitting basis ... NOT available
17187Auxiliary 'external' fitting basis ... NOT available
17188Integral threshold ... 1.000000e-13
17189Primitive cut-off ... 1.000000e-14
17190Primitive pair pre-selection threshold ... 1.000000e-14
17191
17192Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
17193Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
17194Organizing shell pair data ... done ( 0.0 sec)
17195Shell pair information
17196Total number of shell pairs ... 4278
17197Shell pairs after pre-screening ... 3158
17198Total number of primitive shell pairs ... 5062
17199Primitive shell pairs kept ... 3651
17200 la=0 lb=0: 888 shell pairs
17201 la=1 lb=0: 893 shell pairs
17202 la=1 lb=1: 207 shell pairs
17203 la=2 lb=0: 507 shell pairs
17204 la=2 lb=1: 207 shell pairs
17205 la=2 lb=2: 62 shell pairs
17206 la=3 lb=0: 233 shell pairs
17207 la=3 lb=1: 93 shell pairs
17208 la=3 lb=2: 53 shell pairs
17209 la=3 lb=3: 15 shell pairs
17210
17211Calculating one electron integrals ... done ( 0.0 sec)
17212Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.200536599609 Eh
17213
17214SHARK setup successfully completed in 0.2 seconds
17215
17216Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
17217
17218
17219 ************************************************************
17220 * Program running with 4 parallel MPI-processes *
17221 * working on a common directory *
17222 ************************************************************
17223
17224Diagonalization of the overlap matrix:
17225Smallest eigenvalue ... 1.783e-05
17226Time for diagonalization ... 0.004 sec
17227Threshold for overlap eigenvalues ... 1.000e-08
17228Number of eigenvalues below threshold ... 0
17229Time for construction of square roots ... 0.002 sec
17230Total time needed ... 0.006 sec
17231
17232
17233
17234 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
17235
17236
17237
17238 ************************************************************
17239 * Program running with 4 parallel MPI-processes *
17240 * working on a common directory *
17241 ************************************************************
17242-------------------------------------------------------------------------------
17243 ORCA-CASSCF
17244-------------------------------------------------------------------------------
17245
17246Setting up the integral package ... done
17247Building the CAS space ... done (1016 configurations for Mult=2)
17248----------------
17249GENERAL CI SETUP
17250----------------
17251
17252Checking configurations ... done
17253Determining NSOMO,NDOMO and NVMO ... done
17254Building up the tree ... done
17255Building N-1 electron tree ... done
17256Building RI configuration space ... done
17257Analyzing the RI configuration space ... done
17258Determining NDOMO,NSOMO,NVMO for RI space ... done
17259Determination of address arrays ... done
17260Looking for max. no of open shells ... done
17261Setting up coupling coefficient container ... Memory for address arrays ... done
17262Make address arrays ... done
17263Memory for buffers ... done
17264Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
17265Trivial cases - DOMO's ... done ( 0.0 MB)
17266Number of open shells ... 1
17267domo->virtual excitations ... done ( 0.0 MB)
17268domo->somo excitations ... done ( 0.0 MB)
17269somo->virtual excitations ... done ( 0.0 MB)
17270somo->somo excitations ... done ( 0.0 MB)
17271Number of open shells ... 3
17272domo->virtual excitations ... done ( 0.0 MB)
17273domo->somo excitations ... done ( 0.0 MB)
17274somo->virtual excitations ... done ( 0.0 MB)
17275somo->somo excitations ... done ( 0.0 MB)
17276Number of open shells ... 5
17277domo->virtual excitations ... done ( 0.0 MB)
17278domo->somo excitations ... done ( 0.0 MB)
17279somo->virtual excitations ... done ( 0.0 MB)
17280somo->somo excitations ... done ( 0.0 MB)
17281Number of open shells ... 7
17282domo->virtual excitations ... done ( 0.1 MB)
17283domo->somo excitations ... done ( 0.1 MB)
17284somo->virtual excitations ... done ( 0.1 MB)
17285somo->somo excitations ... done ( 0.1 MB)
17286Coupling container construction done
17287done
17288Now recording sub-block dimensions ... done
17289Memory used for TGeneralCI arrays = 0.7 MB
17290 Original space = 0.0
17291 RI space = 0.0
17292 Address arrays = 0.1
17293 Coupling coeffs = 0.5
17294Multiplicity ... 2
17295# of electrons ... 7
17296# of orbitals ... 8
17297# of roots requested ... 1
17298Configuration space:
17299# of configurations ... 1016
17300# of CSF's ... 2352
17301# of rejected configurations ... 0
17302Min. # of SOMOs ... 1
17303Max. # of SOMOs ... 7
17304Max. # of DOMOs ... 3
17305Max. # of VMOs ... 4
17306RI Configuration space:
17307# of configurations ... 1016
17308# of CSF's ... 2352
17309# of rejected configurations ... 0
17310Min. # of SOMOs ... 0
17311Max. # of SOMOs ... 7
17312Max. # of DOMOs ... 3
17313Max. # of VMOs ... 4
17314(N-1) Electron Configuration space:
17315# of configurations ... 784
17316CSF dimensions:
17317 1 SOMOs give 1 CSFs
17318 3 SOMOs give 2 CSFs
17319 5 SOMOs give 5 CSFs
17320 7 SOMOs give 14 CSFs
17321
17322
17323SYSTEM-SPECIFIC SETTINGS:
17324Number of active electrons ... 7
17325Number of active orbitals ... 8
17326Total number of electrons ... 41
17327Total number of orbitals ... 159
17328
17329Determined orbital ranges:
17330 Internal 0 - 16 ( 17 orbitals)
17331 Active 17 - 24 ( 8 orbitals)
17332 External 25 - 158 ( 134 orbitals)
17333Number of rotation parameters ... 3486
17334
17335CI-STEP:
17336CI strategy ... General CI
17337Number of multiplicity blocks ... 1
17338BLOCK 1 WEIGHT= 1.0000
17339 Multiplicity ... 2
17340 #(Configurations) ... 1016
17341 #(CSFs) ... 2352
17342 #(Roots) ... 1
17343 ROOT=0 WEIGHT= 1.000000
17344
17345 PrintLevel ... 1
17346 N(GuessMat) ... 512
17347 MaxDim(CI) ... 10
17348 MaxIter(CI) ... 64
17349 Energy Tolerance CI ... 1.00e-08
17350 Residual Tolerance CI ... 1.00e-08
17351 Shift(CI) ... 1.00e-04
17352
17353INTEGRAL-TRANSFORMATION-STEP:
17354 Algorithm ... EXACT
17355
17356ORBITAL-IMPROVEMENT-STEP:
17357 Algorithm ... SuperCI(PT)
17358 Default Parametrization ... CAYLEY
17359 Act-Act rotations ... depends on algorithm used
17360
17361 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
17362 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
17363
17364 MaxRot ... 2.00e-01
17365 Max. no of vectors (DIIS) ... 15
17366 DThresh (cut-off) metric ... 1.00e-06
17367 Switch step at gradient ... 3.00e-02
17368 Switch step at iteration ... 50
17369 Switch step to ... SuperCI(PT)
17370
17371SCF-SETTINGS:
17372 Incremental ... on
17373 RIJCOSX approximation ... off
17374 RI-JK approximation ... off
17375 AO integral handling ... DIRECT
17376 Integral Neglect Thresh ... 1.00e-13
17377 Primitive cutoff TCut ... 1.00e-14
17378 Energy convergence tolerance ... 1.00e-07
17379 Orbital gradient convergence ... 1.00e-05
17380 Max. number of iterations ... 75
17381
17382
17383FINAL ORBITALS:
17384 Active Orbitals ... natural
17385 Internal Orbitals ... canonical
17386 External Orbitals ... canonical
17387
17388------------------
17389CAS-SCF ITERATIONS
17390------------------
17391
17392
17393MACRO-ITERATION 1:
17394 --- Inactive Energy E0 = -516.90652901 Eh
17395CI-ITERATION 0:
17396 -529.220217989 0.026898518376 ( 0.00)
17397CI-ITERATION 1:
17398 -529.225917329 0.000186421505 ( 0.00)
17399CI-ITERATION 2:
17400 -529.225958159 0.000003045878 ( 0.00)
17401CI-ITERATION 3:
17402 -529.225958804 0.000000033583 ( 0.00)
17403CI-ITERATION 4:
17404 -529.225958811 0.000000000218 ( 0.00)
17405 CI-PROBLEM SOLVED
17406 DENSITIES MADE
17407
17408 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
17409
17410BLOCK 1 MULT= 2 NROOTS= 1
17411ROOT 0: E= -529.2259588108 Eh
17412 0.97333 [ 0]: 22210000
17413 0.00897 [ 24]: 22012000
17414 0.00804 [ 70]: 21111100
17415 0.00438 [ 634]: 02210020
17416 0.00336 [ 148]: 20210200
17417
17418 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
17419
17420 E(CAS)= -529.225958811 Eh DE= 0.000000e+00
17421 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.711
17422 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
17423 ||g|| = 1.058293e-03 Max(G)= -5.538680e-04 Rot=22,1
17424 --- Orbital Update [SuperCI(PT)]
17425 --- Canonicalize Internal Space
17426 --- Canonicalize External Space
17427 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000541558 Max(X)(18,13) = -0.000228595
17428 --- SFit(Active Orbitals)
17429
17430MACRO-ITERATION 2:
17431 --- Inactive Energy E0 = -516.90648748 Eh
17432CI-ITERATION 0:
17433 -529.220218081 0.026898210259 ( 0.00)
17434CI-ITERATION 1:
17435 -529.225917368 0.000186420277 ( 0.00)
17436CI-ITERATION 2:
17437 -529.225958197 0.000003045858 ( 0.00)
17438CI-ITERATION 3:
17439 -529.225958842 0.000000033583 ( 0.00)
17440CI-ITERATION 4:
17441 -529.225958849 0.000000000218 ( 0.00)
17442 CI-PROBLEM SOLVED
17443 DENSITIES MADE
17444 E(CAS)= -529.225958849 Eh DE= -3.793525e-08
17445 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.711
17446 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
17447 ||g|| = 2.866501e-04 Max(G)= 8.700768e-05 Rot=149,16
17448 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
17449 --- FINALIZING ORBITALS ---
17450 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
17451 --- Forming Natural Orbitals
17452 --- Canonicalize Internal Space
17453 --- Canonicalize External Space
17454
17455MACRO-ITERATION 3:
17456 --- Inactive Energy E0 = -516.90648748 Eh
17457 --- All densities will be recomputed
17458CI-ITERATION 0:
17459 -529.220218085 0.026898186928 ( 0.00)
17460CI-ITERATION 1:
17461 -529.225917367 0.000186420941 ( 0.00)
17462CI-ITERATION 2:
17463 -529.225958197 0.000003045864 ( 0.00)
17464CI-ITERATION 3:
17465 -529.225958842 0.000000033583 ( 0.00)
17466CI-ITERATION 4:
17467 -529.225958849 0.000000000218 ( 0.00)
17468 CI-PROBLEM SOLVED
17469 DENSITIES MADE
17470 E(CAS)= -529.225958849 Eh DE= 0.000000e+00
17471 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.711
17472 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
17473 ||g|| = 2.866502e-04 Max(G)= 8.699990e-05 Rot=149,16
17474--------------
17475CASSCF RESULTS
17476--------------
17477
17478Final CASSCF energy : -529.225958849 Eh -14400.9705 eV
17479
17480
17481---------------------------------------------
17482CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
17483---------------------------------------------
17484
17485ROOT 0: E= -529.2259588488 Eh
17486 0.97333 [ 0]: 22210000
17487 0.00897 [ 24]: 22012000
17488 0.00804 [ 70]: 21111100
17489 0.00438 [ 634]: 02210020
17490 0.00336 [ 148]: 20210200
17491
17492
17493--------------
17494DENSITY MATRIX
17495--------------
17496
17497 0 1 2 3 4 5
17498 0 1.990732 0.000000 -0.000000 0.000000 -0.000000 -0.000000
17499 1 0.000000 1.982843 -0.000000 -0.000000 -0.000000 -0.000000
17500 2 -0.000000 -0.000000 1.972853 0.000000 0.000000 -0.000000
17501 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000000
17502 4 -0.000000 -0.000000 0.000000 -0.000000 0.026729 0.000000
17503 5 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.015526
17504 6 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000
17505 7 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
17506 6 7
17507 0 -0.000000 0.000000
17508 1 -0.000000 0.000000
17509 2 0.000000 0.000000
17510 3 -0.000000 0.000000
17511 4 0.000000 -0.000000
17512 5 0.000000 -0.000000
17513 6 0.009269 0.000000
17514 7 0.000000 0.002049
17515Trace of the electron density: 7.000000
17516Extracting Spin-Density from 2-RDM (MULT=2) ... done
17517
17518-------------------
17519SPIN-DENSITY MATRIX
17520-------------------
17521
17522 0 1 2 3 4 5
17523 0 0.000193 -0.000004 -0.000000 0.000013 0.000011 -0.000238
17524 1 -0.000004 -0.000003 0.000000 -0.000008 -0.000000 0.000045
17525 2 -0.000000 0.000000 -0.000001 -0.000000 -0.000041 -0.000000
17526 3 0.000013 -0.000008 -0.000000 0.999613 -0.000000 -0.000015
17527 4 0.000011 -0.000000 -0.000041 -0.000000 0.000001 -0.000000
17528 5 -0.000238 0.000045 -0.000000 -0.000015 -0.000000 0.000003
17529 6 -0.014805 0.000342 0.000002 0.000006 -0.000000 0.000001
17530 7 0.000010 0.000252 0.000000 0.000000 -0.000000 -0.000000
17531 6 7
17532 0 -0.014805 0.000010
17533 1 0.000342 0.000252
17534 2 0.000002 0.000000
17535 3 0.000006 0.000000
17536 4 -0.000000 -0.000000
17537 5 0.000001 -0.000000
17538 6 0.000194 0.000001
17539 7 0.000001 0.000000
17540Trace of the spin density: 1.000000
17541
17542-----------------
17543ENERGY COMPONENTS
17544-----------------
17545
17546One electron energy : -1017.024666482 Eh -27674.6481 eV
17547Two electron energy : 341.598171034 Eh 9295.3588 eV
17548Nuclear repulsion energy : 146.200536600 Eh 3978.3189 eV
17549 ----------------
17550 -529.225958849
17551
17552Kinetic energy : 529.180069846 Eh 14399.7218 eV
17553Potential energy : -1058.406028695 Eh -28800.6922 eV
17554Virial ratio : -2.000086717
17555 ----------------
17556 -529.225958849
17557
17558Core energy : -516.906487475 Eh -14065.7406 eV
17559
17560
17561----------------------------
17562LOEWDIN REDUCED ACTIVE MOs
17563----------------------------
17564
17565 12 13 14 15 16 17
17566 -0.67133 -0.66487 -0.51660 -0.46546 -0.33585 -0.73849
17567 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
17568 -------- -------- -------- -------- -------- --------
17569 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
17570 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
17571 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
17572 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
17573 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
17574 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
17575 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
17576 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
17577 2 C px 6.7 0.0 7.8 0.0 2.6 23.0
17578 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
17579 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
17580 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
17581 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
17582 3 P py 3.4 0.0 5.0 0.0 40.0 10.1
17583 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
17584
17585 18 19 20 21 22 23
17586 -1.04735 -0.61308 -0.18104 0.52658 1.06254 0.80331
17587 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
17588 -------- -------- -------- -------- -------- --------
17589 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
17590 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
17591 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
17592 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
17593 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
17594 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
17595 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
17596 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
17597 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
17598 2 C py 0.0 0.4 0.0 0.9 0.0 7.4
17599 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
17600 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
17601 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
17602 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
17603 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
17604 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
17605 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
17606
17607 24 25 26 27 28 29
17608 1.87560 0.05995 0.15984 0.22547 0.27501 0.29593
17609 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
17610 -------- -------- -------- -------- -------- --------
17611 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
17612 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
17613 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
17614 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
17615 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
17616 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
17617 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
17618 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
17619 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
17620 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
17621 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
17622 2 C px 0.1 0.0 6.7 9.1 0.2 0.0
17623 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
17624 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
17625 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
17626 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
17627 3 P px 0.0 0.0 7.2 18.6 15.5 0.0
17628 3 P py 0.0 0.0 21.5 6.2 5.3 0.0
17629 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
17630 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
17631 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
17632 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
17633 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
17634 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
17635 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
17636 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
17637
17638
17639-------------------------------------------------------------
17640 Forming the transition density ... done in 0.000389 sec
17641-------------------------------------------------------------
17642
17643
17644
17645==========================================
17646CASSCF UV, CD spectra and dipole moments
17647==========================================
17648-------------------
17649ABSORPTION SPECTRUM
17650-------------------
17651
17652Center of mass = ( 0.0000, 0.0000, -0.0000)
17653Nuclear contribution to the dipole moment = -1.798476, -1.049253, -0.000000 au
17654
17655Calculating the Dipole integrals ... done
17656Transforming integrals ... done
17657Calculating the Linear Momentum integrals ... done
17658Transforming integrals ... done
17659Calculating the Angular Momentum integrals ... done
17660Transforming integrals ... done
17661
17662------------------------------------------------------------------------------
17663 DIPOLE MOMENTS
17664------------------------------------------------------------------------------
17665 Root Block TX TY TZ |T|
17666 (Debye) (Debye) (Debye) (Debye)
17667------------------------------------------------------------------------------
17668 0 0 -0.09998 -0.05644 -0.00015 0.11481
17669
17670--------------
17671CASSCF TIMINGS
17672--------------
17673
17674Total time ... 12.9 sec
17675Sum of individual times ... 12.7 sec ( 98.8%)
17676
17677Calculation of AO operators
17678 F(Core) operator ... 2.6 sec ( 19.8%)
17679 G(Act) operator ... 2.5 sec ( 19.7%)
17680 J(AO) operators ... 0.0 sec ( 0.0%)
17681Calculation of MO transformed quantities
17682 J(MO) operators ... 7.4 sec ( 57.1%)
17683 (pq|rs) integrals ... 0.0 sec ( 0.0%)
17684 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
17685Configuration interaction steps
17686 CI-setup phase ... 0.0 sec ( 0.1%)
17687 CI-solution phase ... 0.3 sec ( 2.0%)
17688 Generation of densities ... 0.0 sec ( 0.1%)
17689Orbital improvement steps
17690 Orbital gradient ... 0.0 sec ( 0.0%)
17691 O(1) converger ... 0.0 sec ( 0.0%)
17692Properties ... 0.0 sec ( 0.0%)
17693 SOC integral calculation ... 0.0 sec ( 0.0%)
17694 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
17695 SOC RMEs ... 0.0 sec ( 0.0%)
17696
17697Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
17698
17699------------------------- --------------------
17700FINAL SINGLE POINT ENERGY -529.225958848772
17701------------------------- --------------------
17702
17703
17704
17705 ************************************************************
17706 * Program running with 4 parallel MPI-processes *
17707 * working on a common directory *
17708 ************************************************************
17709------------------------------------------------------------------------------
17710 ORCA SCF GRADIENT CALCULATION
17711------------------------------------------------------------------------------
17712
17713Gradient of the Hartree-Fock SCF energy:
17714Hartree-Fock type ... CASSCF
17715Number of electrons in CAS ... 7
17716Number of orbitals in CAS ... 8
17717File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
17718Number of operators ... 1
17719Number of atoms ... 6
17720Basis set dimensions ... 159
17721Integral neglect threshold ... 1.0e-13
17722Integral primitive cutoff ... 1.0e-14
17723SHARK Integral package ... ON
17724
17725Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
17726HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
17727Two-Electron gradient (SHARK) ... done ( 6.4 sec)
17728
17729------------------
17730CARTESIAN GRADIENT
17731------------------
17732
17733 1 C : 0.000062842 0.000030950 -0.000003112
17734 2 C : -0.000006420 0.000016494 -0.000004311
17735 3 C : -0.000002588 -0.000020927 0.000022564
17736 4 P : 0.000006182 0.000008132 -0.000005288
17737 5 O : -0.000060016 -0.000034650 -0.000009853
17738 6 - : 0.000000000 0.000000000 0.000000000
17739
17740Difference to translation invariance:
17741 : -0.0000000000 -0.0000000000 0.0000000000
17742
17743Difference to rotation invariance:
17744 : 0.0000390586 -0.0000670501 -0.0000080137
17745
17746Norm of the cartesian gradient ... 0.0001059915
17747RMS gradient ... 0.0000249824
17748MAX gradient ... 0.0000628421
17749
17750-------
17751TIMINGS
17752-------
17753
17754Total SCF gradient time ... 6.503 sec
17755
17756One electron gradient .... 0.017 sec ( 0.3%)
17757Two electron gradient .... 6.403 sec ( 98.5%)
17758
17759Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
17760------------------------------------------------------------------------------
17761 ORCA GEOMETRY RELAXATION STEP
17762------------------------------------------------------------------------------
17763
17764Reading the OPT-File ....done
17765Number of atoms .... 6
17766Number of degrees of freedom .... 18
17767Current Energy .... -529.225958849 Eh
17768Current gradient norm .... 0.000105991 Eh/bohr
17769# of structures/gradients available .... 20
17770# of structures/gradients to be used .... 10
17771First structure used .... 10
17772Maximum allowed component of the step .... 0.300
17773Making redundant internal coordinates ... done
17774Evaluating the coordinates ... done
17775Calculating the B-matrix .... done
17776Evaluating the initial hessian ... done
17777Transforming the gradients ....done
17778Building the approximate hessian ....(BFGS)done
17779Eigenvalues of the approximate hessian:
17780 -0.615989 -0.024663 0.000000 0.673979 5.409937 7.114306
17781 7.847630 12.757901 13.996267 25.508279 38.312968 249.197177
17782 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
17783
17784computing the step ....done
17785
17786The length of the step is .... 0.000032
17787Storing new coordinates ....done
17788The predicted energy change is .... -0.000000001
17789Previously predicted energy change .... -0.000000001
17790Actually observed energy change .... -0.000000016
17791Ratio of predicted to observed change .... 23.077947013
17792
17793 .--------------------.
17794 ----------------------|Geometry convergence|-------------------------
17795 Item value Tolerance Converged
17796 ---------------------------------------------------------------------
17797 Energy change -0.0000000164 0.0000000100 NO
17798 RMS gradient 0.0000249824 0.0000080000 NO
17799 MAX gradient 0.0000628421 0.0000300000 NO
17800 RMS step 0.0000074881 0.0001000000 YES
17801 MAX step 0.0000158166 0.0002000000 YES
17802 -------------------------------------------------------------------------
17803
17804The optimization has not yet converged - more geometry cycles are needed
17805
17806
17807 *************************************************************
17808 * GEOMETRY OPTIMIZATION CYCLE 21 *
17809 *************************************************************
17810---------------------------------
17811CARTESIAN COORDINATES (ANGSTROEM)
17812---------------------------------
17813 C -1.630410 -0.950879 0.000007
17814 C -0.524161 -0.307516 -0.000002
17815 C 0.565091 0.328745 -0.000002
17816 P 1.969491 1.149055 0.000000
17817 O -2.619645 -1.526643 -0.000003
17818 - 0.001543 -0.037483 -0.006589
17819
17820----------------------------
17821CARTESIAN COORDINATES (A.U.)
17822----------------------------
17823 NO LB ZA FRAG MASS X Y Z
17824 0 C 6.0000 0 12.011 -3.081028 -1.796901 0.000013
17825 1 C 6.0000 0 12.011 -0.990521 -0.581121 -0.000003
17826 2 C 6.0000 0 12.011 1.067866 0.621238 -0.000004
17827 3 P 15.0000 0 30.974 3.721799 2.171399 0.000001
17828 4 O 8.0000 0 15.999 -4.950411 -2.884938 -0.000006
17829 5 - 0.0000 0 0.000 0.002916 -0.070833 -0.012451
17830
17831--------------------------------
17832INTERNAL COORDINATES (ANGSTROEM)
17833--------------------------------
17834 C 0 0 0 0.000000000000 0.00000000 0.00000000
17835 C 1 0 0 1.279727317490 0.00000000 0.00000000
17836 C 2 1 0 1.261466423401 179.89073232 0.00000000
17837 P 3 2 1 1.626422502636 179.99885092 175.53038146
17838 O 1 2 3 1.144591609000 179.98035422 177.62023431
17839 - 2 1 5 0.591038479283 176.93944891 9.46470884
17840
17841---------------------------
17842INTERNAL COORDINATES (A.U.)
17843---------------------------
17844 C 0 0 0 0.000000000000 0.00000000 0.00000000
17845 C 1 0 0 2.418334156154 0.00000000 0.00000000
17846 C 2 1 0 2.383826067364 179.89073232 0.00000000
17847 P 3 2 1 3.073493108030 179.99885092 175.53038146
17848 O 1 2 3 2.162964676195 179.98035422 177.62023431
17849 - 2 1 5 1.116900860454 176.93944891 9.46470884
17850
17851
17852
17853 ************************************************************
17854 * Program running with 4 parallel MPI-processes *
17855 * working on a common directory *
17856 ************************************************************
17857------------------------------------------------------------------------------
17858 ___
17859 / \ - P O W E R E D B Y -
17860 / \
17861 | | | _ _ __ _____ __ __
17862 | | | | | | | / \ | _ \ | | / |
17863 \ \/ | | | | / \ | | | | | | / /
17864 / \ \ | |__| | / /\ \ | |_| | | |/ /
17865 | | | | __ | / /__\ \ | / | \
17866 | | | | | | | | __ | | \ | |\ \
17867 \ / | | | | | | | | | |\ \ | | \ \
17868 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
17869
17870 - O R C A' S B I G F R I E N D -
17871 &
17872 - I N T E G R A L F E E D E R -
17873
17874 v1 FN, 2020, v2 2021
17875------------------------------------------------------------------------------
17876
17877
17878Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
17879----------------------
17880SHARK INTEGRAL PACKAGE
17881----------------------
17882
17883Number of atoms ... 6
17884Number of basis functions ... 208
17885Number of shells ... 92
17886Maximum angular momentum ... 3
17887Integral batch strategy ... SHARK/LIBINT Hybrid
17888RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
17889Printlevel ... 1
17890Contraction scheme used ... PARTIAL GENERAL contraction
17891Coulomb Range Separation ... NOT USED
17892Exchange Range Separation ... NOT USED
17893Finite Nucleus Model ... NOT USED
17894Auxiliary Coulomb fitting basis ... NOT available
17895Auxiliary J/K fitting basis ... NOT available
17896Auxiliary Correlation fitting basis ... NOT available
17897Auxiliary 'external' fitting basis ... NOT available
17898Integral threshold ... 1.000000e-13
17899Primitive cut-off ... 1.000000e-14
17900Primitive pair pre-selection threshold ... 1.000000e-14
17901
17902Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
17903Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
17904Organizing shell pair data ... done ( 0.0 sec)
17905Shell pair information
17906Total number of shell pairs ... 4278
17907Shell pairs after pre-screening ... 3158
17908Total number of primitive shell pairs ... 5062
17909Primitive shell pairs kept ... 3651
17910 la=0 lb=0: 888 shell pairs
17911 la=1 lb=0: 893 shell pairs
17912 la=1 lb=1: 207 shell pairs
17913 la=2 lb=0: 507 shell pairs
17914 la=2 lb=1: 207 shell pairs
17915 la=2 lb=2: 62 shell pairs
17916 la=3 lb=0: 233 shell pairs
17917 la=3 lb=1: 93 shell pairs
17918 la=3 lb=2: 53 shell pairs
17919 la=3 lb=3: 15 shell pairs
17920
17921Calculating one electron integrals ... done ( 0.0 sec)
17922Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201029193494 Eh
17923
17924SHARK setup successfully completed in 0.2 seconds
17925
17926Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
17927
17928
17929 ************************************************************
17930 * Program running with 4 parallel MPI-processes *
17931 * working on a common directory *
17932 ************************************************************
17933
17934Diagonalization of the overlap matrix:
17935Smallest eigenvalue ... 1.783e-05
17936Time for diagonalization ... 0.003 sec
17937Threshold for overlap eigenvalues ... 1.000e-08
17938Number of eigenvalues below threshold ... 0
17939Time for construction of square roots ... 0.001 sec
17940Total time needed ... 0.004 sec
17941
17942
17943
17944 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
17945
17946
17947
17948 ************************************************************
17949 * Program running with 4 parallel MPI-processes *
17950 * working on a common directory *
17951 ************************************************************
17952-------------------------------------------------------------------------------
17953 ORCA-CASSCF
17954-------------------------------------------------------------------------------
17955
17956Setting up the integral package ... done
17957Building the CAS space ... done (1016 configurations for Mult=2)
17958----------------
17959GENERAL CI SETUP
17960----------------
17961
17962Checking configurations ... done
17963Determining NSOMO,NDOMO and NVMO ... done
17964Building up the tree ... done
17965Building N-1 electron tree ... done
17966Building RI configuration space ... done
17967Analyzing the RI configuration space ... done
17968Determining NDOMO,NSOMO,NVMO for RI space ... done
17969Determination of address arrays ... done
17970Looking for max. no of open shells ... done
17971Setting up coupling coefficient container ... Memory for address arrays ... done
17972Make address arrays ... done
17973Memory for buffers ... done
17974Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
17975Trivial cases - DOMO's ... done ( 0.0 MB)
17976Number of open shells ... 1
17977domo->virtual excitations ... done ( 0.0 MB)
17978domo->somo excitations ... done ( 0.0 MB)
17979somo->virtual excitations ... done ( 0.0 MB)
17980somo->somo excitations ... done ( 0.0 MB)
17981Number of open shells ... 3
17982domo->virtual excitations ... done ( 0.0 MB)
17983domo->somo excitations ... done ( 0.0 MB)
17984somo->virtual excitations ... done ( 0.0 MB)
17985somo->somo excitations ... done ( 0.0 MB)
17986Number of open shells ... 5
17987domo->virtual excitations ... done ( 0.0 MB)
17988domo->somo excitations ... done ( 0.0 MB)
17989somo->virtual excitations ... done ( 0.0 MB)
17990somo->somo excitations ... done ( 0.0 MB)
17991Number of open shells ... 7
17992domo->virtual excitations ... done ( 0.1 MB)
17993domo->somo excitations ... done ( 0.1 MB)
17994somo->virtual excitations ... done ( 0.1 MB)
17995somo->somo excitations ... done ( 0.1 MB)
17996Coupling container construction done
17997done
17998Now recording sub-block dimensions ... done
17999Memory used for TGeneralCI arrays = 0.7 MB
18000 Original space = 0.0
18001 RI space = 0.0
18002 Address arrays = 0.1
18003 Coupling coeffs = 0.5
18004Multiplicity ... 2
18005# of electrons ... 7
18006# of orbitals ... 8
18007# of roots requested ... 1
18008Configuration space:
18009# of configurations ... 1016
18010# of CSF's ... 2352
18011# of rejected configurations ... 0
18012Min. # of SOMOs ... 1
18013Max. # of SOMOs ... 7
18014Max. # of DOMOs ... 3
18015Max. # of VMOs ... 4
18016RI Configuration space:
18017# of configurations ... 1016
18018# of CSF's ... 2352
18019# of rejected configurations ... 0
18020Min. # of SOMOs ... 0
18021Max. # of SOMOs ... 7
18022Max. # of DOMOs ... 3
18023Max. # of VMOs ... 4
18024(N-1) Electron Configuration space:
18025# of configurations ... 784
18026CSF dimensions:
18027 1 SOMOs give 1 CSFs
18028 3 SOMOs give 2 CSFs
18029 5 SOMOs give 5 CSFs
18030 7 SOMOs give 14 CSFs
18031
18032
18033SYSTEM-SPECIFIC SETTINGS:
18034Number of active electrons ... 7
18035Number of active orbitals ... 8
18036Total number of electrons ... 41
18037Total number of orbitals ... 159
18038
18039Determined orbital ranges:
18040 Internal 0 - 16 ( 17 orbitals)
18041 Active 17 - 24 ( 8 orbitals)
18042 External 25 - 158 ( 134 orbitals)
18043Number of rotation parameters ... 3486
18044
18045CI-STEP:
18046CI strategy ... General CI
18047Number of multiplicity blocks ... 1
18048BLOCK 1 WEIGHT= 1.0000
18049 Multiplicity ... 2
18050 #(Configurations) ... 1016
18051 #(CSFs) ... 2352
18052 #(Roots) ... 1
18053 ROOT=0 WEIGHT= 1.000000
18054
18055 PrintLevel ... 1
18056 N(GuessMat) ... 512
18057 MaxDim(CI) ... 10
18058 MaxIter(CI) ... 64
18059 Energy Tolerance CI ... 1.00e-08
18060 Residual Tolerance CI ... 1.00e-08
18061 Shift(CI) ... 1.00e-04
18062
18063INTEGRAL-TRANSFORMATION-STEP:
18064 Algorithm ... EXACT
18065
18066ORBITAL-IMPROVEMENT-STEP:
18067 Algorithm ... SuperCI(PT)
18068 Default Parametrization ... CAYLEY
18069 Act-Act rotations ... depends on algorithm used
18070
18071 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
18072 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
18073
18074 MaxRot ... 2.00e-01
18075 Max. no of vectors (DIIS) ... 15
18076 DThresh (cut-off) metric ... 1.00e-06
18077 Switch step at gradient ... 3.00e-02
18078 Switch step at iteration ... 50
18079 Switch step to ... SuperCI(PT)
18080
18081SCF-SETTINGS:
18082 Incremental ... on
18083 RIJCOSX approximation ... off
18084 RI-JK approximation ... off
18085 AO integral handling ... DIRECT
18086 Integral Neglect Thresh ... 1.00e-13
18087 Primitive cutoff TCut ... 1.00e-14
18088 Energy convergence tolerance ... 1.00e-07
18089 Orbital gradient convergence ... 1.00e-05
18090 Max. number of iterations ... 75
18091
18092
18093FINAL ORBITALS:
18094 Active Orbitals ... natural
18095 Internal Orbitals ... canonical
18096 External Orbitals ... canonical
18097
18098------------------
18099CAS-SCF ITERATIONS
18100------------------
18101
18102
18103MACRO-ITERATION 1:
18104 --- Inactive Energy E0 = -516.90641349 Eh
18105CI-ITERATION 0:
18106 -529.220218110 0.026898108259 ( 0.00)
18107CI-ITERATION 1:
18108 -529.225917362 0.000186419651 ( 0.00)
18109CI-ITERATION 2:
18110 -529.225958191 0.000003045653 ( 0.00)
18111CI-ITERATION 3:
18112 -529.225958836 0.000000033581 ( 0.00)
18113CI-ITERATION 4:
18114 -529.225958843 0.000000000218 ( 0.00)
18115 CI-PROBLEM SOLVED
18116 DENSITIES MADE
18117
18118 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
18119
18120BLOCK 1 MULT= 2 NROOTS= 1
18121ROOT 0: E= -529.2259588429 Eh
18122 0.97333 [ 0]: 22210000
18123 0.00897 [ 24]: 22012000
18124 0.00804 [ 70]: 21111100
18125 0.00438 [ 634]: 02210020
18126 0.00336 [ 148]: 20210200
18127
18128 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
18129
18130 E(CAS)= -529.225958843 Eh DE= 0.000000e+00
18131 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
18132 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
18133 ||g|| = 7.620343e-04 Max(G)= 3.717310e-04 Rot=22,1
18134 --- Orbital Update [SuperCI(PT)]
18135 --- Canonicalize Internal Space
18136 --- Canonicalize External Space
18137 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000597302 Max(X)(18,13) = -0.000254809
18138 --- SFit(Active Orbitals)
18139
18140MACRO-ITERATION 2:
18141 --- Inactive Energy E0 = -516.90647983 Eh
18142CI-ITERATION 0:
18143 -529.220218114 0.026898127232 ( 0.00)
18144CI-ITERATION 1:
18145 -529.225917394 0.000186422852 ( 0.00)
18146CI-ITERATION 2:
18147 -529.225958224 0.000003045684 ( 0.00)
18148CI-ITERATION 3:
18149 -529.225958868 0.000000033581 ( 0.00)
18150CI-ITERATION 4:
18151 -529.225958876 0.000000000218 ( 0.00)
18152 CI-PROBLEM SOLVED
18153 DENSITIES MADE
18154 E(CAS)= -529.225958876 Eh DE= -3.270452e-08
18155 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
18156 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
18157 ||g|| = 2.100580e-04 Max(G)= 8.902656e-05 Rot=24,16
18158 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
18159 --- FINALIZING ORBITALS ---
18160 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
18161 --- Forming Natural Orbitals
18162 --- Canonicalize Internal Space
18163 --- Canonicalize External Space
18164
18165MACRO-ITERATION 3:
18166 --- Inactive Energy E0 = -516.90647983 Eh
18167 --- All densities will be recomputed
18168CI-ITERATION 0:
18169 -529.220218112 0.026898140359 ( 0.00)
18170CI-ITERATION 1:
18171 -529.225917394 0.000186422321 ( 0.00)
18172CI-ITERATION 2:
18173 -529.225958224 0.000003045681 ( 0.00)
18174CI-ITERATION 3:
18175 -529.225958868 0.000000033581 ( 0.00)
18176CI-ITERATION 4:
18177 -529.225958876 0.000000000218 ( 0.00)
18178 CI-PROBLEM SOLVED
18179 DENSITIES MADE
18180 E(CAS)= -529.225958876 Eh DE= 6.821210e-13
18181 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
18182 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
18183 ||g|| = 2.100579e-04 Max(G)= 8.902717e-05 Rot=24,16
18184--------------
18185CASSCF RESULTS
18186--------------
18187
18188Final CASSCF energy : -529.225958876 Eh -14400.9705 eV
18189
18190
18191---------------------------------------------
18192CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
18193---------------------------------------------
18194
18195ROOT 0: E= -529.2259588756 Eh
18196 0.97333 [ 0]: 22210000
18197 0.00897 [ 24]: 22012000
18198 0.00804 [ 70]: 21111100
18199 0.00438 [ 634]: 02210020
18200 0.00336 [ 148]: 20210200
18201
18202
18203--------------
18204DENSITY MATRIX
18205--------------
18206
18207 0 1 2 3 4 5
18208 0 1.990732 0.000000 0.000000 0.000000 -0.000000 0.000000
18209 1 0.000000 1.982844 0.000000 0.000000 0.000000 -0.000000
18210 2 0.000000 0.000000 1.972854 -0.000000 0.000000 -0.000000
18211 3 0.000000 0.000000 -0.000000 1.000000 -0.000000 -0.000000
18212 4 -0.000000 0.000000 0.000000 -0.000000 0.026728 0.000000
18213 5 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.015525
18214 6 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
18215 7 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
18216 6 7
18217 0 -0.000000 0.000000
18218 1 0.000000 -0.000000
18219 2 0.000000 -0.000000
18220 3 -0.000000 -0.000000
18221 4 -0.000000 0.000000
18222 5 0.000000 0.000000
18223 6 0.009268 -0.000000
18224 7 -0.000000 0.002049
18225Trace of the electron density: 7.000000
18226Extracting Spin-Density from 2-RDM (MULT=2) ... done
18227
18228-------------------
18229SPIN-DENSITY MATRIX
18230-------------------
18231
18232 0 1 2 3 4 5
18233 0 0.000193 0.000004 0.000000 0.000014 0.000012 -0.000238
18234 1 0.000004 -0.000003 0.000000 0.000009 0.000000 -0.000044
18235 2 0.000000 0.000000 -0.000001 0.000000 0.000041 0.000000
18236 3 0.000014 0.000009 0.000000 0.999613 -0.000000 -0.000016
18237 4 0.000012 0.000000 0.000041 -0.000000 0.000001 -0.000000
18238 5 -0.000238 -0.000044 0.000000 -0.000016 -0.000000 0.000003
18239 6 0.014805 0.000342 0.000002 -0.000007 0.000000 -0.000001
18240 7 -0.000010 0.000252 0.000000 -0.000000 0.000000 0.000000
18241 6 7
18242 0 0.014805 -0.000010
18243 1 0.000342 0.000252
18244 2 0.000002 0.000000
18245 3 -0.000007 -0.000000
18246 4 0.000000 0.000000
18247 5 -0.000001 0.000000
18248 6 0.000194 0.000001
18249 7 0.000001 0.000000
18250Trace of the spin density: 1.000000
18251
18252-----------------
18253ENERGY COMPONENTS
18254-----------------
18255
18256One electron energy : -1017.025697731 Eh -27674.6762 eV
18257Two electron energy : 341.598709662 Eh 9295.3735 eV
18258Nuclear repulsion energy : 146.201029193 Eh 3978.3323 eV
18259 ----------------
18260 -529.225958876
18261
18262Kinetic energy : 529.180208321 Eh 14399.7255 eV
18263Potential energy : -1058.406167196 Eh -28800.6960 eV
18264Virial ratio : -2.000086456
18265 ----------------
18266 -529.225958876
18267
18268Core energy : -516.906479834 Eh -14065.7404 eV
18269
18270
18271----------------------------
18272LOEWDIN REDUCED ACTIVE MOs
18273----------------------------
18274
18275 12 13 14 15 16 17
18276 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
18277 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
18278 -------- -------- -------- -------- -------- --------
18279 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
18280 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
18281 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
18282 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
18283 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
18284 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
18285 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
18286 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
18287 2 C px 6.7 0.0 7.8 0.0 2.6 23.0
18288 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
18289 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
18290 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
18291 3 P px 10.2 0.0 1.7 0.0 13.5 29.7
18292 3 P py 3.4 0.0 5.0 0.0 40.0 10.1
18293 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
18294
18295 18 19 20 21 22 23
18296 -1.04735 -0.61309 -0.18104 0.52658 1.06257 0.80332
18297 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
18298 -------- -------- -------- -------- -------- --------
18299 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
18300 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
18301 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
18302 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
18303 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
18304 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
18305 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
18306 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
18307 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
18308 2 C py 0.0 0.4 0.0 0.9 0.0 7.4
18309 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
18310 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
18311 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
18312 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
18313 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
18314 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
18315 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
18316
18317 24 25 26 27 28 29
18318 1.87558 0.05995 0.15984 0.22547 0.27501 0.29593
18319 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
18320 -------- -------- -------- -------- -------- --------
18321 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
18322 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
18323 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
18324 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
18325 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
18326 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
18327 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
18328 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
18329 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
18330 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
18331 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
18332 2 C px 0.1 0.0 6.7 9.1 0.2 0.0
18333 2 C py 0.0 0.0 19.4 3.1 0.1 0.0
18334 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
18335 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
18336 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
18337 3 P px 0.0 0.0 7.2 18.6 15.5 0.0
18338 3 P py 0.0 0.0 21.5 6.2 5.3 0.0
18339 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
18340 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
18341 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
18342 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
18343 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
18344 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
18345 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
18346 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
18347
18348
18349-------------------------------------------------------------
18350 Forming the transition density ... done in 0.000389 sec
18351-------------------------------------------------------------
18352
18353
18354
18355==========================================
18356CASSCF UV, CD spectra and dipole moments
18357==========================================
18358-------------------
18359ABSORPTION SPECTRUM
18360-------------------
18361
18362Center of mass = ( 0.0000, 0.0000, -0.0000)
18363Nuclear contribution to the dipole moment = -1.798470, -1.049251, -0.000000 au
18364
18365Calculating the Dipole integrals ... done
18366Transforming integrals ... done
18367Calculating the Linear Momentum integrals ... done
18368Transforming integrals ... done
18369Calculating the Angular Momentum integrals ... done
18370Transforming integrals ... done
18371
18372------------------------------------------------------------------------------
18373 DIPOLE MOMENTS
18374------------------------------------------------------------------------------
18375 Root Block TX TY TZ |T|
18376 (Debye) (Debye) (Debye) (Debye)
18377------------------------------------------------------------------------------
18378 0 0 -0.10018 -0.05657 -0.00017 0.11505
18379
18380--------------
18381CASSCF TIMINGS
18382--------------
18383
18384Total time ... 12.9 sec
18385Sum of individual times ... 12.7 sec ( 98.8%)
18386
18387Calculation of AO operators
18388 F(Core) operator ... 2.6 sec ( 19.8%)
18389 G(Act) operator ... 2.5 sec ( 19.7%)
18390 J(AO) operators ... 0.0 sec ( 0.0%)
18391Calculation of MO transformed quantities
18392 J(MO) operators ... 7.3 sec ( 57.0%)
18393 (pq|rs) integrals ... 0.0 sec ( 0.0%)
18394 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
18395Configuration interaction steps
18396 CI-setup phase ... 0.0 sec ( 0.1%)
18397 CI-solution phase ... 0.3 sec ( 2.0%)
18398 Generation of densities ... 0.0 sec ( 0.1%)
18399Orbital improvement steps
18400 Orbital gradient ... 0.0 sec ( 0.0%)
18401 O(1) converger ... 0.0 sec ( 0.0%)
18402Properties ... 0.0 sec ( 0.0%)
18403 SOC integral calculation ... 0.0 sec ( 0.0%)
18404 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
18405 SOC RMEs ... 0.0 sec ( 0.0%)
18406
18407Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
18408
18409------------------------- --------------------
18410FINAL SINGLE POINT ENERGY -529.225958875632
18411------------------------- --------------------
18412
18413
18414
18415 ************************************************************
18416 * Program running with 4 parallel MPI-processes *
18417 * working on a common directory *
18418 ************************************************************
18419------------------------------------------------------------------------------
18420 ORCA SCF GRADIENT CALCULATION
18421------------------------------------------------------------------------------
18422
18423Gradient of the Hartree-Fock SCF energy:
18424Hartree-Fock type ... CASSCF
18425Number of electrons in CAS ... 7
18426Number of orbitals in CAS ... 8
18427File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
18428Number of operators ... 1
18429Number of atoms ... 6
18430Basis set dimensions ... 159
18431Integral neglect threshold ... 1.0e-13
18432Integral primitive cutoff ... 1.0e-14
18433SHARK Integral package ... ON
18434
18435Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
18436HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
18437Two-Electron gradient (SHARK) ... done ( 6.4 sec)
18438
18439------------------
18440CARTESIAN GRADIENT
18441------------------
18442
18443 1 C : 0.000030437 0.000033545 0.000010009
18444 2 C : -0.000021604 -0.000032756 0.000016495
18445 3 C : 0.000009157 -0.000005037 -0.000009663
18446 4 P : -0.000005503 0.000016675 -0.000007445
18447 5 O : -0.000012488 -0.000012426 -0.000009397
18448 6 - : 0.000000000 0.000000000 0.000000000
18449
18450Difference to translation invariance:
18451 : -0.0000000000 -0.0000000000 -0.0000000000
18452
18453Difference to rotation invariance:
18454 : -0.0000226321 0.0000386881 0.0000596628
18455
18456Norm of the cartesian gradient ... 0.0000702046
18457RMS gradient ... 0.0000165474
18458MAX gradient ... 0.0000335451
18459
18460-------
18461TIMINGS
18462-------
18463
18464Total SCF gradient time ... 6.521 sec
18465
18466One electron gradient .... 0.023 sec ( 0.4%)
18467Two electron gradient .... 6.410 sec ( 98.3%)
18468
18469Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
18470------------------------------------------------------------------------------
18471 ORCA GEOMETRY RELAXATION STEP
18472------------------------------------------------------------------------------
18473
18474Reading the OPT-File ....done
18475Number of atoms .... 6
18476Number of degrees of freedom .... 18
18477Current Energy .... -529.225958876 Eh
18478Current gradient norm .... 0.000070205 Eh/bohr
18479# of structures/gradients available .... 21
18480# of structures/gradients to be used .... 10
18481First structure used .... 11
18482Maximum allowed component of the step .... 0.300
18483Making redundant internal coordinates ... done
18484Evaluating the coordinates ... done
18485Calculating the B-matrix .... done
18486Evaluating the initial hessian ... done
18487Transforming the gradients ....done
18488Building the approximate hessian ....(BFGS)done
18489Eigenvalues of the approximate hessian:
18490 -0.570733 0.000000 0.404238 0.944798 6.059830 7.158861
18491 8.047994 13.993862 16.693473 26.312669 39.956601 249.777780
18492 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
18493
18494computing the step ....done
18495
18496The length of the step is .... 0.000025
18497Storing new coordinates ....done
18498The predicted energy change is .... -0.000000000
18499Previously predicted energy change .... -0.000000001
18500Actually observed energy change .... -0.000000027
18501Ratio of predicted to observed change .... 26.436329941
18502
18503 .--------------------.
18504 ----------------------|Geometry convergence|-------------------------
18505 Item value Tolerance Converged
18506 ---------------------------------------------------------------------
18507 Energy change -0.0000000269 0.0000000100 NO
18508 RMS gradient 0.0000165474 0.0000080000 NO
18509 MAX gradient 0.0000335451 0.0000300000 NO
18510 RMS step 0.0000058289 0.0001000000 YES
18511 MAX step 0.0000095746 0.0002000000 YES
18512 -------------------------------------------------------------------------
18513
18514The optimization has not yet converged - more geometry cycles are needed
18515
18516
18517 *************************************************************
18518 * GEOMETRY OPTIMIZATION CYCLE 22 *
18519 *************************************************************
18520---------------------------------
18521CARTESIAN COORDINATES (ANGSTROEM)
18522---------------------------------
18523 C -1.630414 -0.950877 0.000006
18524 C -0.524163 -0.307511 -0.000002
18525 C 0.565087 0.328749 -0.000001
18526 P 1.969494 1.149051 0.000000
18527 O -2.619640 -1.526648 -0.000003
18528 - 0.001541 -0.037478 -0.006589
18529
18530----------------------------
18531CARTESIAN COORDINATES (A.U.)
18532----------------------------
18533 NO LB ZA FRAG MASS X Y Z
18534 0 C 6.0000 0 12.011 -3.081036 -1.796897 0.000012
18535 1 C 6.0000 0 12.011 -0.990525 -0.581112 -0.000004
18536 2 C 6.0000 0 12.011 1.067860 0.621246 -0.000002
18537 3 P 15.0000 0 30.974 3.721804 2.171392 0.000000
18538 4 O 8.0000 0 15.999 -4.950402 -2.884947 -0.000006
18539 5 - 0.0000 0 0.000 0.002912 -0.070824 -0.012451
18540
18541--------------------------------
18542INTERNAL COORDINATES (ANGSTROEM)
18543--------------------------------
18544 C 0 0 0 0.000000000000 0.00000000 0.00000000
18545 C 1 0 0 1.279730806307 0.00000000 0.00000000
18546 C 2 1 0 1.261464568848 179.89079257 0.00000000
18547 P 3 2 1 1.626423703959 179.99849948 179.16842461
18548 O 1 2 3 1.144587554275 179.97991228 177.80549268
18549 - 2 1 5 0.591037612149 176.93936980 9.63254705
18550
18551---------------------------
18552INTERNAL COORDINATES (A.U.)
18553---------------------------
18554 C 0 0 0 0.000000000000 0.00000000 0.00000000
18555 C 1 0 0 2.418340749063 0.00000000 0.00000000
18556 C 2 1 0 2.383822562768 179.89079257 0.00000000
18557 P 3 2 1 3.073495378200 179.99849948 179.16842461
18558 O 1 2 3 2.162957013874 179.97991228 177.80549268
18559 - 2 1 5 1.116899221808 176.93936980 9.63254705
18560
18561
18562
18563 ************************************************************
18564 * Program running with 4 parallel MPI-processes *
18565 * working on a common directory *
18566 ************************************************************
18567------------------------------------------------------------------------------
18568 ___
18569 / \ - P O W E R E D B Y -
18570 / \
18571 | | | _ _ __ _____ __ __
18572 | | | | | | | / \ | _ \ | | / |
18573 \ \/ | | | | / \ | | | | | | / /
18574 / \ \ | |__| | / /\ \ | |_| | | |/ /
18575 | | | | __ | / /__\ \ | / | \
18576 | | | | | | | | __ | | \ | |\ \
18577 \ / | | | | | | | | | |\ \ | | \ \
18578 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
18579
18580 - O R C A' S B I G F R I E N D -
18581 &
18582 - I N T E G R A L F E E D E R -
18583
18584 v1 FN, 2020, v2 2021
18585------------------------------------------------------------------------------
18586
18587
18588Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
18589----------------------
18590SHARK INTEGRAL PACKAGE
18591----------------------
18592
18593Number of atoms ... 6
18594Number of basis functions ... 208
18595Number of shells ... 92
18596Maximum angular momentum ... 3
18597Integral batch strategy ... SHARK/LIBINT Hybrid
18598RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
18599Printlevel ... 1
18600Contraction scheme used ... PARTIAL GENERAL contraction
18601Coulomb Range Separation ... NOT USED
18602Exchange Range Separation ... NOT USED
18603Finite Nucleus Model ... NOT USED
18604Auxiliary Coulomb fitting basis ... NOT available
18605Auxiliary J/K fitting basis ... NOT available
18606Auxiliary Correlation fitting basis ... NOT available
18607Auxiliary 'external' fitting basis ... NOT available
18608Integral threshold ... 1.000000e-13
18609Primitive cut-off ... 1.000000e-14
18610Primitive pair pre-selection threshold ... 1.000000e-14
18611
18612Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
18613Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
18614Organizing shell pair data ... done ( 0.0 sec)
18615Shell pair information
18616Total number of shell pairs ... 4278
18617Shell pairs after pre-screening ... 3158
18618Total number of primitive shell pairs ... 5062
18619Primitive shell pairs kept ... 3651
18620 la=0 lb=0: 888 shell pairs
18621 la=1 lb=0: 893 shell pairs
18622 la=1 lb=1: 207 shell pairs
18623 la=2 lb=0: 507 shell pairs
18624 la=2 lb=1: 207 shell pairs
18625 la=2 lb=2: 62 shell pairs
18626 la=3 lb=0: 233 shell pairs
18627 la=3 lb=1: 93 shell pairs
18628 la=3 lb=2: 53 shell pairs
18629 la=3 lb=3: 15 shell pairs
18630
18631Calculating one electron integrals ... done ( 0.0 sec)
18632Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201068582172 Eh
18633
18634SHARK setup successfully completed in 0.2 seconds
18635
18636Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
18637
18638
18639 ************************************************************
18640 * Program running with 4 parallel MPI-processes *
18641 * working on a common directory *
18642 ************************************************************
18643
18644Diagonalization of the overlap matrix:
18645Smallest eigenvalue ... 1.783e-05
18646Time for diagonalization ... 0.005 sec
18647Threshold for overlap eigenvalues ... 1.000e-08
18648Number of eigenvalues below threshold ... 0
18649Time for construction of square roots ... 0.002 sec
18650Total time needed ... 0.008 sec
18651
18652
18653
18654 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
18655
18656
18657
18658 ************************************************************
18659 * Program running with 4 parallel MPI-processes *
18660 * working on a common directory *
18661 ************************************************************
18662-------------------------------------------------------------------------------
18663 ORCA-CASSCF
18664-------------------------------------------------------------------------------
18665
18666Setting up the integral package ... done
18667Building the CAS space ... done (1016 configurations for Mult=2)
18668----------------
18669GENERAL CI SETUP
18670----------------
18671
18672Checking configurations ... done
18673Determining NSOMO,NDOMO and NVMO ... done
18674Building up the tree ... done
18675Building N-1 electron tree ... done
18676Building RI configuration space ... done
18677Analyzing the RI configuration space ... done
18678Determining NDOMO,NSOMO,NVMO for RI space ... done
18679Determination of address arrays ... done
18680Looking for max. no of open shells ... done
18681Setting up coupling coefficient container ... Memory for address arrays ... done
18682Make address arrays ... done
18683Memory for buffers ... done
18684Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
18685Trivial cases - DOMO's ... done ( 0.0 MB)
18686Number of open shells ... 1
18687domo->virtual excitations ... done ( 0.0 MB)
18688domo->somo excitations ... done ( 0.0 MB)
18689somo->virtual excitations ... done ( 0.0 MB)
18690somo->somo excitations ... done ( 0.0 MB)
18691Number of open shells ... 3
18692domo->virtual excitations ... done ( 0.0 MB)
18693domo->somo excitations ... done ( 0.0 MB)
18694somo->virtual excitations ... done ( 0.0 MB)
18695somo->somo excitations ... done ( 0.0 MB)
18696Number of open shells ... 5
18697domo->virtual excitations ... done ( 0.0 MB)
18698domo->somo excitations ... done ( 0.0 MB)
18699somo->virtual excitations ... done ( 0.0 MB)
18700somo->somo excitations ... done ( 0.0 MB)
18701Number of open shells ... 7
18702domo->virtual excitations ... done ( 0.1 MB)
18703domo->somo excitations ... done ( 0.1 MB)
18704somo->virtual excitations ... done ( 0.1 MB)
18705somo->somo excitations ... done ( 0.1 MB)
18706Coupling container construction done
18707done
18708Now recording sub-block dimensions ... done
18709Memory used for TGeneralCI arrays = 0.7 MB
18710 Original space = 0.0
18711 RI space = 0.0
18712 Address arrays = 0.1
18713 Coupling coeffs = 0.5
18714Multiplicity ... 2
18715# of electrons ... 7
18716# of orbitals ... 8
18717# of roots requested ... 1
18718Configuration space:
18719# of configurations ... 1016
18720# of CSF's ... 2352
18721# of rejected configurations ... 0
18722Min. # of SOMOs ... 1
18723Max. # of SOMOs ... 7
18724Max. # of DOMOs ... 3
18725Max. # of VMOs ... 4
18726RI Configuration space:
18727# of configurations ... 1016
18728# of CSF's ... 2352
18729# of rejected configurations ... 0
18730Min. # of SOMOs ... 0
18731Max. # of SOMOs ... 7
18732Max. # of DOMOs ... 3
18733Max. # of VMOs ... 4
18734(N-1) Electron Configuration space:
18735# of configurations ... 784
18736CSF dimensions:
18737 1 SOMOs give 1 CSFs
18738 3 SOMOs give 2 CSFs
18739 5 SOMOs give 5 CSFs
18740 7 SOMOs give 14 CSFs
18741
18742
18743SYSTEM-SPECIFIC SETTINGS:
18744Number of active electrons ... 7
18745Number of active orbitals ... 8
18746Total number of electrons ... 41
18747Total number of orbitals ... 159
18748
18749Determined orbital ranges:
18750 Internal 0 - 16 ( 17 orbitals)
18751 Active 17 - 24 ( 8 orbitals)
18752 External 25 - 158 ( 134 orbitals)
18753Number of rotation parameters ... 3486
18754
18755CI-STEP:
18756CI strategy ... General CI
18757Number of multiplicity blocks ... 1
18758BLOCK 1 WEIGHT= 1.0000
18759 Multiplicity ... 2
18760 #(Configurations) ... 1016
18761 #(CSFs) ... 2352
18762 #(Roots) ... 1
18763 ROOT=0 WEIGHT= 1.000000
18764
18765 PrintLevel ... 1
18766 N(GuessMat) ... 512
18767 MaxDim(CI) ... 10
18768 MaxIter(CI) ... 64
18769 Energy Tolerance CI ... 1.00e-08
18770 Residual Tolerance CI ... 1.00e-08
18771 Shift(CI) ... 1.00e-04
18772
18773INTEGRAL-TRANSFORMATION-STEP:
18774 Algorithm ... EXACT
18775
18776ORBITAL-IMPROVEMENT-STEP:
18777 Algorithm ... SuperCI(PT)
18778 Default Parametrization ... CAYLEY
18779 Act-Act rotations ... depends on algorithm used
18780
18781 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
18782 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
18783
18784 MaxRot ... 2.00e-01
18785 Max. no of vectors (DIIS) ... 15
18786 DThresh (cut-off) metric ... 1.00e-06
18787 Switch step at gradient ... 3.00e-02
18788 Switch step at iteration ... 50
18789 Switch step to ... SuperCI(PT)
18790
18791SCF-SETTINGS:
18792 Incremental ... on
18793 RIJCOSX approximation ... off
18794 RI-JK approximation ... off
18795 AO integral handling ... DIRECT
18796 Integral Neglect Thresh ... 1.00e-13
18797 Primitive cutoff TCut ... 1.00e-14
18798 Energy convergence tolerance ... 1.00e-07
18799 Orbital gradient convergence ... 1.00e-05
18800 Max. number of iterations ... 75
18801
18802
18803FINAL ORBITALS:
18804 Active Orbitals ... natural
18805 Internal Orbitals ... canonical
18806 External Orbitals ... canonical
18807
18808------------------
18809CAS-SCF ITERATIONS
18810------------------
18811
18812
18813MACRO-ITERATION 1:
18814 --- Inactive Energy E0 = -516.90646665 Eh
18815CI-ITERATION 0:
18816 -529.220218117 0.026898117843 ( 0.00)
18817CI-ITERATION 1:
18818 -529.225917394 0.000186422836 ( 0.00)
18819CI-ITERATION 2:
18820 -529.225958224 0.000003045658 ( 0.00)
18821CI-ITERATION 3:
18822 -529.225958868 0.000000033581 ( 0.00)
18823CI-ITERATION 4:
18824 -529.225958876 0.000000000218 ( 0.00)
18825 CI-PROBLEM SOLVED
18826 DENSITIES MADE
18827
18828 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
18829
18830BLOCK 1 MULT= 2 NROOTS= 1
18831ROOT 0: E= -529.2259588756 Eh
18832 0.97333 [ 0]: 22210000
18833 0.00897 [ 24]: 22012000
18834 0.00804 [ 70]: 21111100
18835 0.00438 [ 634]: 02210020
18836 0.00336 [ 148]: 20210200
18837
18838 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
18839
18840 E(CAS)= -529.225958876 Eh DE= 0.000000e+00
18841 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
18842 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
18843 ||g|| = 2.646514e-04 Max(G)= -1.104230e-04 Rot=22,1
18844 --- Orbital Update [SuperCI(PT)]
18845 --- Canonicalize Internal Space
18846 --- Canonicalize External Space
18847 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000662035 Max(X)(18,13) = 0.000277158
18848 --- SFit(Active Orbitals)
18849
18850MACRO-ITERATION 2:
18851 --- Inactive Energy E0 = -516.90645748 Eh
18852CI-ITERATION 0:
18853 -529.220218147 0.026898130099 ( 0.00)
18854CI-ITERATION 1:
18855 -529.225917425 0.000186422947 ( 0.00)
18856CI-ITERATION 2:
18857 -529.225958254 0.000003045680 ( 0.00)
18858CI-ITERATION 3:
18859 -529.225958899 0.000000033581 ( 0.00)
18860CI-ITERATION 4:
18861 -529.225958906 0.000000000218 ( 0.00)
18862 CI-PROBLEM SOLVED
18863 DENSITIES MADE
18864 E(CAS)= -529.225958906 Eh DE= -3.076127e-08
18865 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
18866 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
18867 ||g|| = 1.141532e-04 Max(G)= 3.434682e-05 Rot=18,13
18868 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
18869 --- FINALIZING ORBITALS ---
18870 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
18871 --- Forming Natural Orbitals
18872 --- Canonicalize Internal Space
18873 --- Canonicalize External Space
18874
18875MACRO-ITERATION 3:
18876 --- Inactive Energy E0 = -516.90645748 Eh
18877 --- All densities will be recomputed
18878CI-ITERATION 0:
18879 -529.220218146 0.026898137488 ( 0.00)
18880CI-ITERATION 1:
18881 -529.225917425 0.000186422467 ( 0.00)
18882CI-ITERATION 2:
18883 -529.225958254 0.000003045669 ( 0.00)
18884CI-ITERATION 3:
18885 -529.225958899 0.000000033581 ( 0.00)
18886CI-ITERATION 4:
18887 -529.225958906 0.000000000218 ( 0.00)
18888 CI-PROBLEM SOLVED
18889 DENSITIES MADE
18890 E(CAS)= -529.225958906 Eh DE= -3.410605e-13
18891 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
18892 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
18893 ||g|| = 1.141532e-04 Max(G)= -3.434684e-05 Rot=18,13
18894--------------
18895CASSCF RESULTS
18896--------------
18897
18898Final CASSCF energy : -529.225958906 Eh -14400.9705 eV
18899
18900
18901---------------------------------------------
18902CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
18903---------------------------------------------
18904
18905ROOT 0: E= -529.2259589064 Eh
18906 0.97333 [ 0]: 22210000
18907 0.00897 [ 24]: 22012000
18908 0.00804 [ 70]: 21111100
18909 0.00438 [ 634]: 02210020
18910 0.00336 [ 148]: 20210200
18911
18912
18913--------------
18914DENSITY MATRIX
18915--------------
18916
18917 0 1 2 3 4 5
18918 0 1.990732 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
18919 1 -0.000000 1.982844 -0.000000 -0.000000 0.000000 -0.000000
18920 2 -0.000000 -0.000000 1.972854 -0.000000 -0.000000 -0.000000
18921 3 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 0.000000
18922 4 -0.000000 0.000000 -0.000000 -0.000000 0.026728 0.000000
18923 5 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.015525
18924 6 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
18925 7 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
18926 6 7
18927 0 0.000000 0.000000
18928 1 0.000000 -0.000000
18929 2 -0.000000 -0.000000
18930 3 0.000000 0.000000
18931 4 0.000000 0.000000
18932 5 -0.000000 -0.000000
18933 6 0.009268 -0.000000
18934 7 -0.000000 0.002049
18935Trace of the electron density: 7.000000
18936Extracting Spin-Density from 2-RDM (MULT=2) ... done
18937
18938-------------------
18939SPIN-DENSITY MATRIX
18940-------------------
18941
18942 0 1 2 3 4 5
18943 0 0.000193 0.000004 -0.000000 -0.000014 -0.000014 -0.000238
18944 1 0.000004 -0.000003 -0.000000 -0.000010 -0.000000 -0.000045
18945 2 -0.000000 -0.000000 -0.000001 0.000000 0.000041 -0.000000
18946 3 -0.000014 -0.000010 0.000000 0.999613 -0.000000 0.000018
18947 4 -0.000014 -0.000000 0.000041 -0.000000 0.000001 0.000000
18948 5 -0.000238 -0.000045 -0.000000 0.000018 0.000000 0.000003
18949 6 0.014805 0.000342 -0.000002 0.000007 -0.000000 -0.000001
18950 7 -0.000010 0.000252 -0.000000 0.000000 -0.000000 0.000000
18951 6 7
18952 0 0.014805 -0.000010
18953 1 0.000342 0.000252
18954 2 -0.000002 -0.000000
18955 3 0.000007 0.000000
18956 4 -0.000000 -0.000000
18957 5 -0.000001 0.000000
18958 6 0.000194 0.000001
18959 7 0.000001 0.000000
18960Trace of the spin density: 1.000000
18961
18962-----------------
18963ENERGY COMPONENTS
18964-----------------
18965
18966One electron energy : -1017.025749736 Eh -27674.6776 eV
18967Two electron energy : 341.598722248 Eh 9295.3738 eV
18968Nuclear repulsion energy : 146.201068582 Eh 3978.3333 eV
18969 ----------------
18970 -529.225958906
18971
18972Kinetic energy : 529.180207755 Eh 14399.7255 eV
18973Potential energy : -1058.406166661 Eh -28800.6960 eV
18974Virial ratio : -2.000086457
18975 ----------------
18976 -529.225958906
18977
18978Core energy : -516.906457482 Eh -14065.7398 eV
18979
18980
18981----------------------------
18982LOEWDIN REDUCED ACTIVE MOs
18983----------------------------
18984
18985 12 13 14 15 16 17
18986 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
18987 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
18988 -------- -------- -------- -------- -------- --------
18989 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
18990 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
18991 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
18992 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
18993 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
18994 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
18995 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
18996 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
18997 2 C px 6.7 0.0 7.8 0.0 2.6 23.0
18998 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
18999 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
19000 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
19001 3 P px 10.2 0.0 1.7 0.0 13.5 29.7
19002 3 P py 3.4 0.0 5.0 0.0 40.0 10.0
19003 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
19004
19005 18 19 20 21 22 23
19006 -1.04736 -0.61309 -0.18104 0.52659 1.06258 0.80332
19007 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
19008 -------- -------- -------- -------- -------- --------
19009 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
19010 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
19011 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
19012 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
19013 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
19014 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
19015 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
19016 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
19017 2 C px 0.0 0.1 0.0 0.3 0.1 21.3
19018 2 C py 0.0 0.4 0.0 0.9 0.0 7.4
19019 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
19020 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
19021 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
19022 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
19023 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
19024 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
19025 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
19026
19027 24 25 26 27 28 29
19028 1.87558 0.05996 0.15984 0.22547 0.27501 0.29593
19029 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
19030 -------- -------- -------- -------- -------- --------
19031 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
19032 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
19033 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
19034 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
19035 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
19036 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
19037 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
19038 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
19039 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
19040 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
19041 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
19042 2 C px 0.1 0.0 6.7 9.1 0.2 0.0
19043 2 C py 0.0 0.0 19.4 3.1 0.1 0.0
19044 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
19045 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
19046 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
19047 3 P px 0.0 0.0 7.2 18.6 15.5 0.0
19048 3 P py 0.0 0.0 21.5 6.2 5.3 0.0
19049 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
19050 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
19051 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
19052 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
19053 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
19054 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
19055 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
19056 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
19057
19058
19059-------------------------------------------------------------
19060 Forming the transition density ... done in 0.000400 sec
19061-------------------------------------------------------------
19062
19063
19064
19065==========================================
19066CASSCF UV, CD spectra and dipole moments
19067==========================================
19068-------------------
19069ABSORPTION SPECTRUM
19070-------------------
19071
19072Center of mass = ( 0.0000, -0.0000, -0.0000)
19073Nuclear contribution to the dipole moment = -1.798472, -1.049249, -0.000000 au
19074
19075Calculating the Dipole integrals ... done
19076Transforming integrals ... done
19077Calculating the Linear Momentum integrals ... done
19078Transforming integrals ... done
19079Calculating the Angular Momentum integrals ... done
19080Transforming integrals ... done
19081
19082------------------------------------------------------------------------------
19083 DIPOLE MOMENTS
19084------------------------------------------------------------------------------
19085 Root Block TX TY TZ |T|
19086 (Debye) (Debye) (Debye) (Debye)
19087------------------------------------------------------------------------------
19088 0 0 -0.10017 -0.05657 -0.00020 0.11504
19089
19090--------------
19091CASSCF TIMINGS
19092--------------
19093
19094Total time ... 12.9 sec
19095Sum of individual times ... 12.7 sec ( 98.8%)
19096
19097Calculation of AO operators
19098 F(Core) operator ... 2.6 sec ( 19.8%)
19099 G(Act) operator ... 2.5 sec ( 19.7%)
19100 J(AO) operators ... 0.0 sec ( 0.0%)
19101Calculation of MO transformed quantities
19102 J(MO) operators ... 7.3 sec ( 57.0%)
19103 (pq|rs) integrals ... 0.0 sec ( 0.0%)
19104 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
19105Configuration interaction steps
19106 CI-setup phase ... 0.0 sec ( 0.1%)
19107 CI-solution phase ... 0.3 sec ( 2.0%)
19108 Generation of densities ... 0.0 sec ( 0.1%)
19109Orbital improvement steps
19110 Orbital gradient ... 0.0 sec ( 0.0%)
19111 O(1) converger ... 0.0 sec ( 0.0%)
19112Properties ... 0.0 sec ( 0.0%)
19113 SOC integral calculation ... 0.0 sec ( 0.0%)
19114 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
19115 SOC RMEs ... 0.0 sec ( 0.0%)
19116
19117Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
19118
19119------------------------- --------------------
19120FINAL SINGLE POINT ENERGY -529.225958906390
19121------------------------- --------------------
19122
19123
19124
19125 ************************************************************
19126 * Program running with 4 parallel MPI-processes *
19127 * working on a common directory *
19128 ************************************************************
19129------------------------------------------------------------------------------
19130 ORCA SCF GRADIENT CALCULATION
19131------------------------------------------------------------------------------
19132
19133Gradient of the Hartree-Fock SCF energy:
19134Hartree-Fock type ... CASSCF
19135Number of electrons in CAS ... 7
19136Number of orbitals in CAS ... 8
19137File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
19138Number of operators ... 1
19139Number of atoms ... 6
19140Basis set dimensions ... 159
19141Integral neglect threshold ... 1.0e-13
19142Integral primitive cutoff ... 1.0e-14
19143SHARK Integral package ... ON
19144
19145Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
19146HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
19147Two-Electron gradient (SHARK) ... done ( 6.4 sec)
19148
19149------------------
19150CARTESIAN GRADIENT
19151------------------
19152
19153 1 C : -0.000010787 -0.000008336 -0.000003675
19154 2 C : 0.000011561 0.000028602 0.000007065
19155 3 C : 0.000009239 -0.000022720 0.000010211
19156 4 P : -0.000006260 0.000004965 -0.000006691
19157 5 O : -0.000003753 -0.000002511 -0.000006911
19158 6 - : 0.000000000 0.000000000 0.000000000
19159
19160Difference to translation invariance:
19161 : -0.0000000000 -0.0000000000 -0.0000000000
19162
19163Difference to rotation invariance:
19164 : 0.0000142504 -0.0000245378 -0.0000116413
19165
19166Norm of the cartesian gradient ... 0.0000456464
19167RMS gradient ... 0.0000107589
19168MAX gradient ... 0.0000286021
19169
19170-------
19171TIMINGS
19172-------
19173
19174Total SCF gradient time ... 6.549 sec
19175
19176One electron gradient .... 0.020 sec ( 0.3%)
19177Two electron gradient .... 6.424 sec ( 98.1%)
19178
19179Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
19180------------------------------------------------------------------------------
19181 ORCA GEOMETRY RELAXATION STEP
19182------------------------------------------------------------------------------
19183
19184Reading the OPT-File ....done
19185Number of atoms .... 6
19186Number of degrees of freedom .... 18
19187Current Energy .... -529.225958906 Eh
19188Current gradient norm .... 0.000045646 Eh/bohr
19189# of structures/gradients available .... 22
19190# of structures/gradients to be used .... 10
19191First structure used .... 12
19192Maximum allowed component of the step .... 0.300
19193Making redundant internal coordinates ... done
19194Evaluating the coordinates ... done
19195Calculating the B-matrix .... done
19196Evaluating the initial hessian ... done
19197Transforming the gradients ....done
19198Building the approximate hessian ....(BFGS)done
19199Eigenvalues of the approximate hessian:
19200 -0.524689 0.000000 0.539308 4.538139 7.082083 7.987797
19201 10.035113 14.010986 18.603741 28.397006 40.526509 250.171234
19202 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
19203
19204computing the step ....done
19205
19206The length of the step is .... 0.000004
19207Storing new coordinates ....done
19208The predicted energy change is .... -0.000000000
19209Previously predicted energy change .... -0.000000000
19210Actually observed energy change .... -0.000000031
19211Ratio of predicted to observed change .... 100.515883199
19212
19213 .--------------------.
19214 ----------------------|Geometry convergence|-------------------------
19215 Item value Tolerance Converged
19216 ---------------------------------------------------------------------
19217 Energy change -0.0000000308 0.0000000100 NO
19218 RMS gradient 0.0000107589 0.0000080000 NO
19219 MAX gradient 0.0000286021 0.0000300000 YES
19220 RMS step 0.0000009728 0.0001000000 YES
19221 MAX step 0.0000021000 0.0002000000 YES
19222 -------------------------------------------------------------------------
19223
19224The optimization has not yet converged - more geometry cycles are needed
19225
19226
19227 *************************************************************
19228 * GEOMETRY OPTIMIZATION CYCLE 23 *
19229 *************************************************************
19230---------------------------------
19231CARTESIAN COORDINATES (ANGSTROEM)
19232---------------------------------
19233 C -1.630413 -0.950876 0.000006
19234 C -0.524163 -0.307511 -0.000002
19235 C 0.565087 0.328749 -0.000001
19236 P 1.969493 1.149051 0.000000
19237 O -2.619639 -1.526648 -0.000003
19238 - 0.001541 -0.037479 -0.006589
19239
19240----------------------------
19241CARTESIAN COORDINATES (A.U.)
19242----------------------------
19243 NO LB ZA FRAG MASS X Y Z
19244 0 C 6.0000 0 12.011 -3.081034 -1.796895 0.000012
19245 1 C 6.0000 0 12.011 -0.990525 -0.581112 -0.000004
19246 2 C 6.0000 0 12.011 1.067859 0.621246 -0.000002
19247 3 P 15.0000 0 30.974 3.721802 2.171391 0.000000
19248 4 O 8.0000 0 15.999 -4.950401 -2.884946 -0.000006
19249 5 - 0.0000 0 0.000 0.002912 -0.070825 -0.012451
19250
19251--------------------------------
19252INTERNAL COORDINATES (ANGSTROEM)
19253--------------------------------
19254 C 0 0 0 0.000000000000 0.00000000 0.00000000
19255 C 1 0 0 1.279729173556 0.00000000 0.00000000
19256 C 2 1 0 1.261464375141 179.89073518 0.00000000
19257 P 3 2 1 1.626422890334 179.99846586 179.01765314
19258 O 1 2 3 1.144588191141 179.97986191 177.79544621
19259 - 2 1 5 0.591037782447 176.93940709 9.62306844
19260
19261---------------------------
19262INTERNAL COORDINATES (A.U.)
19263---------------------------
19264 C 0 0 0 0.000000000000 0.00000000 0.00000000
19265 C 1 0 0 2.418337663610 0.00000000 0.00000000
19266 C 2 1 0 2.383822196714 179.89073518 0.00000000
19267 P 3 2 1 3.073493840671 179.99846586 179.01765314
19268 O 1 2 3 2.162958217376 179.97986191 177.79544621
19269 - 2 1 5 1.116899543625 176.93940709 9.62306844
19270
19271
19272
19273 ************************************************************
19274 * Program running with 4 parallel MPI-processes *
19275 * working on a common directory *
19276 ************************************************************
19277------------------------------------------------------------------------------
19278 ___
19279 / \ - P O W E R E D B Y -
19280 / \
19281 | | | _ _ __ _____ __ __
19282 | | | | | | | / \ | _ \ | | / |
19283 \ \/ | | | | / \ | | | | | | / /
19284 / \ \ | |__| | / /\ \ | |_| | | |/ /
19285 | | | | __ | / /__\ \ | / | \
19286 | | | | | | | | __ | | \ | |\ \
19287 \ / | | | | | | | | | |\ \ | | \ \
19288 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
19289
19290 - O R C A' S B I G F R I E N D -
19291 &
19292 - I N T E G R A L F E E D E R -
19293
19294 v1 FN, 2020, v2 2021
19295------------------------------------------------------------------------------
19296
19297
19298Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
19299----------------------
19300SHARK INTEGRAL PACKAGE
19301----------------------
19302
19303Number of atoms ... 6
19304Number of basis functions ... 208
19305Number of shells ... 92
19306Maximum angular momentum ... 3
19307Integral batch strategy ... SHARK/LIBINT Hybrid
19308RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
19309Printlevel ... 1
19310Contraction scheme used ... PARTIAL GENERAL contraction
19311Coulomb Range Separation ... NOT USED
19312Exchange Range Separation ... NOT USED
19313Finite Nucleus Model ... NOT USED
19314Auxiliary Coulomb fitting basis ... NOT available
19315Auxiliary J/K fitting basis ... NOT available
19316Auxiliary Correlation fitting basis ... NOT available
19317Auxiliary 'external' fitting basis ... NOT available
19318Integral threshold ... 1.000000e-13
19319Primitive cut-off ... 1.000000e-14
19320Primitive pair pre-selection threshold ... 1.000000e-14
19321
19322Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
19323Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
19324Organizing shell pair data ... done ( 0.0 sec)
19325Shell pair information
19326Total number of shell pairs ... 4278
19327Shell pairs after pre-screening ... 3158
19328Total number of primitive shell pairs ... 5062
19329Primitive shell pairs kept ... 3651
19330 la=0 lb=0: 888 shell pairs
19331 la=1 lb=0: 893 shell pairs
19332 la=1 lb=1: 207 shell pairs
19333 la=2 lb=0: 507 shell pairs
19334 la=2 lb=1: 207 shell pairs
19335 la=2 lb=2: 62 shell pairs
19336 la=3 lb=0: 233 shell pairs
19337 la=3 lb=1: 93 shell pairs
19338 la=3 lb=2: 53 shell pairs
19339 la=3 lb=3: 15 shell pairs
19340
19341Calculating one electron integrals ... done ( 0.0 sec)
19342Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201121621784 Eh
19343
19344SHARK setup successfully completed in 0.2 seconds
19345
19346Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
19347
19348
19349 ************************************************************
19350 * Program running with 4 parallel MPI-processes *
19351 * working on a common directory *
19352 ************************************************************
19353
19354Diagonalization of the overlap matrix:
19355Smallest eigenvalue ... 1.783e-05
19356Time for diagonalization ... 0.004 sec
19357Threshold for overlap eigenvalues ... 1.000e-08
19358Number of eigenvalues below threshold ... 0
19359Time for construction of square roots ... 0.002 sec
19360Total time needed ... 0.006 sec
19361
19362
19363
19364 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
19365
19366
19367
19368 ************************************************************
19369 * Program running with 4 parallel MPI-processes *
19370 * working on a common directory *
19371 ************************************************************
19372-------------------------------------------------------------------------------
19373 ORCA-CASSCF
19374-------------------------------------------------------------------------------
19375
19376Setting up the integral package ... done
19377Building the CAS space ... done (1016 configurations for Mult=2)
19378----------------
19379GENERAL CI SETUP
19380----------------
19381
19382Checking configurations ... done
19383Determining NSOMO,NDOMO and NVMO ... done
19384Building up the tree ... done
19385Building N-1 electron tree ... done
19386Building RI configuration space ... done
19387Analyzing the RI configuration space ... done
19388Determining NDOMO,NSOMO,NVMO for RI space ... done
19389Determination of address arrays ... done
19390Looking for max. no of open shells ... done
19391Setting up coupling coefficient container ... Memory for address arrays ... done
19392Make address arrays ... done
19393Memory for buffers ... done
19394Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
19395Trivial cases - DOMO's ... done ( 0.0 MB)
19396Number of open shells ... 1
19397domo->virtual excitations ... done ( 0.0 MB)
19398domo->somo excitations ... done ( 0.0 MB)
19399somo->virtual excitations ... done ( 0.0 MB)
19400somo->somo excitations ... done ( 0.0 MB)
19401Number of open shells ... 3
19402domo->virtual excitations ... done ( 0.0 MB)
19403domo->somo excitations ... done ( 0.0 MB)
19404somo->virtual excitations ... done ( 0.0 MB)
19405somo->somo excitations ... done ( 0.0 MB)
19406Number of open shells ... 5
19407domo->virtual excitations ... done ( 0.0 MB)
19408domo->somo excitations ... done ( 0.0 MB)
19409somo->virtual excitations ... done ( 0.0 MB)
19410somo->somo excitations ... done ( 0.0 MB)
19411Number of open shells ... 7
19412domo->virtual excitations ... done ( 0.1 MB)
19413domo->somo excitations ... done ( 0.1 MB)
19414somo->virtual excitations ... done ( 0.1 MB)
19415somo->somo excitations ... done ( 0.1 MB)
19416Coupling container construction done
19417done
19418Now recording sub-block dimensions ... done
19419Memory used for TGeneralCI arrays = 0.7 MB
19420 Original space = 0.0
19421 RI space = 0.0
19422 Address arrays = 0.1
19423 Coupling coeffs = 0.5
19424Multiplicity ... 2
19425# of electrons ... 7
19426# of orbitals ... 8
19427# of roots requested ... 1
19428Configuration space:
19429# of configurations ... 1016
19430# of CSF's ... 2352
19431# of rejected configurations ... 0
19432Min. # of SOMOs ... 1
19433Max. # of SOMOs ... 7
19434Max. # of DOMOs ... 3
19435Max. # of VMOs ... 4
19436RI Configuration space:
19437# of configurations ... 1016
19438# of CSF's ... 2352
19439# of rejected configurations ... 0
19440Min. # of SOMOs ... 0
19441Max. # of SOMOs ... 7
19442Max. # of DOMOs ... 3
19443Max. # of VMOs ... 4
19444(N-1) Electron Configuration space:
19445# of configurations ... 784
19446CSF dimensions:
19447 1 SOMOs give 1 CSFs
19448 3 SOMOs give 2 CSFs
19449 5 SOMOs give 5 CSFs
19450 7 SOMOs give 14 CSFs
19451
19452
19453SYSTEM-SPECIFIC SETTINGS:
19454Number of active electrons ... 7
19455Number of active orbitals ... 8
19456Total number of electrons ... 41
19457Total number of orbitals ... 159
19458
19459Determined orbital ranges:
19460 Internal 0 - 16 ( 17 orbitals)
19461 Active 17 - 24 ( 8 orbitals)
19462 External 25 - 158 ( 134 orbitals)
19463Number of rotation parameters ... 3486
19464
19465CI-STEP:
19466CI strategy ... General CI
19467Number of multiplicity blocks ... 1
19468BLOCK 1 WEIGHT= 1.0000
19469 Multiplicity ... 2
19470 #(Configurations) ... 1016
19471 #(CSFs) ... 2352
19472 #(Roots) ... 1
19473 ROOT=0 WEIGHT= 1.000000
19474
19475 PrintLevel ... 1
19476 N(GuessMat) ... 512
19477 MaxDim(CI) ... 10
19478 MaxIter(CI) ... 64
19479 Energy Tolerance CI ... 1.00e-08
19480 Residual Tolerance CI ... 1.00e-08
19481 Shift(CI) ... 1.00e-04
19482
19483INTEGRAL-TRANSFORMATION-STEP:
19484 Algorithm ... EXACT
19485
19486ORBITAL-IMPROVEMENT-STEP:
19487 Algorithm ... SuperCI(PT)
19488 Default Parametrization ... CAYLEY
19489 Act-Act rotations ... depends on algorithm used
19490
19491 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
19492 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
19493
19494 MaxRot ... 2.00e-01
19495 Max. no of vectors (DIIS) ... 15
19496 DThresh (cut-off) metric ... 1.00e-06
19497 Switch step at gradient ... 3.00e-02
19498 Switch step at iteration ... 50
19499 Switch step to ... SuperCI(PT)
19500
19501SCF-SETTINGS:
19502 Incremental ... on
19503 RIJCOSX approximation ... off
19504 RI-JK approximation ... off
19505 AO integral handling ... DIRECT
19506 Integral Neglect Thresh ... 1.00e-13
19507 Primitive cutoff TCut ... 1.00e-14
19508 Energy convergence tolerance ... 1.00e-07
19509 Orbital gradient convergence ... 1.00e-05
19510 Max. number of iterations ... 75
19511
19512
19513FINAL ORBITALS:
19514 Active Orbitals ... natural
19515 Internal Orbitals ... canonical
19516 External Orbitals ... canonical
19517
19518------------------
19519CAS-SCF ITERATIONS
19520------------------
19521
19522
19523MACRO-ITERATION 1:
19524 --- Inactive Energy E0 = -516.90645814 Eh
19525CI-ITERATION 0:
19526 -529.220218140 0.026898181089 ( 0.00)
19527CI-ITERATION 1:
19528 -529.225917425 0.000186422251 ( 0.00)
19529CI-ITERATION 2:
19530 -529.225958254 0.000003045668 ( 0.00)
19531CI-ITERATION 3:
19532 -529.225958899 0.000000033581 ( 0.00)
19533CI-ITERATION 4:
19534 -529.225958906 0.000000000218 ( 0.00)
19535 CI-PROBLEM SOLVED
19536 DENSITIES MADE
19537
19538 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
19539
19540BLOCK 1 MULT= 2 NROOTS= 1
19541ROOT 0: E= -529.2259589064 Eh
19542 0.97333 [ 0]: 22210000
19543 0.00897 [ 24]: 22012000
19544 0.00804 [ 70]: 21111100
19545 0.00438 [ 634]: 02210020
19546 0.00336 [ 148]: 20210200
19547
19548 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
19549
19550 E(CAS)= -529.225958906 Eh DE= 0.000000e+00
19551 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
19552 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
19553 ||g|| = 1.145720e-04 Max(G)= -3.435170e-05 Rot=18,13
19554 --- Orbital Update [SuperCI(PT)]
19555 --- Canonicalize Internal Space
19556 --- Canonicalize External Space
19557 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000733635 Max(X)(18,13) = -0.000306828
19558 --- SFit(Active Orbitals)
19559
19560MACRO-ITERATION 2:
19561 --- Inactive Energy E0 = -516.90646511 Eh
19562CI-ITERATION 0:
19563 -529.220218182 0.026898142030 ( 0.00)
19564CI-ITERATION 1:
19565 -529.225917462 0.000186421793 ( 0.00)
19566CI-ITERATION 2:
19567 -529.225958291 0.000003045672 ( 0.00)
19568CI-ITERATION 3:
19569 -529.225958936 0.000000033581 ( 0.00)
19570CI-ITERATION 4:
19571 -529.225958943 0.000000000218 ( 0.00)
19572 CI-PROBLEM SOLVED
19573 DENSITIES MADE
19574 E(CAS)= -529.225958943 Eh DE= -3.641742e-08
19575 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
19576 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
19577 ||g|| = 9.627728e-05 Max(G)= -3.769805e-05 Rot=18,13
19578 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
19579 --- FINALIZING ORBITALS ---
19580 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
19581 --- Forming Natural Orbitals
19582 --- Canonicalize Internal Space
19583 --- Canonicalize External Space
19584
19585MACRO-ITERATION 3:
19586 --- Inactive Energy E0 = -516.90646511 Eh
19587 --- All densities will be recomputed
19588CI-ITERATION 0:
19589 -529.220218182 0.026898139159 ( 0.00)
19590CI-ITERATION 1:
19591 -529.225917462 0.000186422158 ( 0.00)
19592CI-ITERATION 2:
19593 -529.225958291 0.000003045678 ( 0.00)
19594CI-ITERATION 3:
19595 -529.225958936 0.000000033581 ( 0.00)
19596CI-ITERATION 4:
19597 -529.225958943 0.000000000218 ( 0.00)
19598 CI-PROBLEM SOLVED
19599 DENSITIES MADE
19600 E(CAS)= -529.225958943 Eh DE= -6.821210e-13
19601 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
19602 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
19603 ||g|| = 9.627728e-05 Max(G)= -3.769801e-05 Rot=18,13
19604--------------
19605CASSCF RESULTS
19606--------------
19607
19608Final CASSCF energy : -529.225958943 Eh -14400.9705 eV
19609
19610
19611---------------------------------------------
19612CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
19613---------------------------------------------
19614
19615ROOT 0: E= -529.2259589429 Eh
19616 0.97333 [ 0]: 22210000
19617 0.00897 [ 24]: 22012000
19618 0.00804 [ 70]: 21111100
19619 0.00438 [ 634]: 02210020
19620 0.00336 [ 148]: 20210200
19621
19622
19623--------------
19624DENSITY MATRIX
19625--------------
19626
19627 0 1 2 3 4 5
19628 0 1.990732 -0.000000 0.000000 -0.000000 -0.000000 0.000000
19629 1 -0.000000 1.982844 0.000000 -0.000000 0.000000 -0.000000
19630 2 0.000000 0.000000 1.972854 0.000000 -0.000000 -0.000000
19631 3 -0.000000 -0.000000 0.000000 1.000000 -0.000000 0.000000
19632 4 -0.000000 0.000000 -0.000000 -0.000000 0.026728 0.000000
19633 5 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.015525
19634 6 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
19635 7 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
19636 6 7
19637 0 -0.000000 -0.000000
19638 1 -0.000000 -0.000000
19639 2 0.000000 0.000000
19640 3 0.000000 0.000000
19641 4 0.000000 0.000000
19642 5 -0.000000 -0.000000
19643 6 0.009268 0.000000
19644 7 0.000000 0.002049
19645Trace of the electron density: 7.000000
19646Extracting Spin-Density from 2-RDM (MULT=2) ... done
19647
19648-------------------
19649SPIN-DENSITY MATRIX
19650-------------------
19651
19652 0 1 2 3 4 5
19653 0 0.000193 0.000004 0.000000 -0.000015 -0.000016 -0.000238
19654 1 0.000004 -0.000003 0.000000 -0.000011 -0.000001 -0.000045
19655 2 0.000000 0.000000 -0.000001 -0.000000 -0.000041 0.000000
19656 3 -0.000015 -0.000011 -0.000000 0.999613 -0.000000 0.000020
19657 4 -0.000016 -0.000001 -0.000041 -0.000000 0.000001 0.000000
19658 5 -0.000238 -0.000045 0.000000 0.000020 0.000000 0.000003
19659 6 0.014805 0.000342 0.000002 0.000007 -0.000000 -0.000001
19660 7 -0.000010 0.000252 0.000000 0.000000 -0.000000 0.000000
19661 6 7
19662 0 0.014805 -0.000010
19663 1 0.000342 0.000252
19664 2 0.000002 0.000000
19665 3 0.000007 0.000000
19666 4 -0.000000 -0.000000
19667 5 -0.000001 0.000000
19668 6 0.000194 0.000001
19669 7 0.000001 0.000000
19670Trace of the spin density: 1.000000
19671
19672-----------------
19673ENERGY COMPONENTS
19674-----------------
19675
19676One electron energy : -1017.025860578 Eh -27674.6806 eV
19677Two electron energy : 341.598780014 Eh 9295.3754 eV
19678Nuclear repulsion energy : 146.201121622 Eh 3978.3348 eV
19679 ----------------
19680 -529.225958943
19681
19682Kinetic energy : 529.180211612 Eh 14399.7256 eV
19683Potential energy : -1058.406170554 Eh -28800.6961 eV
19684Virial ratio : -2.000086449
19685 ----------------
19686 -529.225958943
19687
19688Core energy : -516.906465114 Eh -14065.7400 eV
19689
19690
19691----------------------------
19692LOEWDIN REDUCED ACTIVE MOs
19693----------------------------
19694
19695 12 13 14 15 16 17
19696 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
19697 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
19698 -------- -------- -------- -------- -------- --------
19699 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
19700 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
19701 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
19702 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
19703 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
19704 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
19705 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
19706 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
19707 2 C px 6.8 0.0 7.8 0.0 2.6 23.0
19708 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
19709 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
19710 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
19711 3 P px 10.2 0.0 1.7 0.0 13.5 29.8
19712 3 P py 3.4 0.0 5.0 0.0 40.0 10.0
19713 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
19714
19715 18 19 20 21 22 23
19716 -1.04736 -0.61309 -0.18104 0.52659 1.06258 0.80332
19717 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
19718 -------- -------- -------- -------- -------- --------
19719 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
19720 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
19721 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
19722 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
19723 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
19724 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
19725 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
19726 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
19727 2 C px 0.0 0.1 0.0 0.3 0.1 21.3
19728 2 C py 0.0 0.4 0.0 0.9 0.0 7.4
19729 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
19730 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
19731 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
19732 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
19733 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
19734 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
19735 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
19736
19737 24 25 26 27 28 29
19738 1.87558 0.05996 0.15984 0.22547 0.27501 0.29593
19739 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
19740 -------- -------- -------- -------- -------- --------
19741 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
19742 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
19743 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
19744 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
19745 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
19746 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
19747 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
19748 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
19749 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
19750 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
19751 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
19752 2 C px 0.1 0.0 6.7 9.1 0.2 0.0
19753 2 C py 0.0 0.0 19.4 3.1 0.1 0.0
19754 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
19755 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
19756 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
19757 3 P px 0.0 0.0 7.2 18.6 15.5 0.0
19758 3 P py 0.0 0.0 21.5 6.2 5.3 0.0
19759 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
19760 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
19761 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
19762 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
19763 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
19764 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
19765 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
19766 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
19767
19768
19769-------------------------------------------------------------
19770 Forming the transition density ... done in 0.000386 sec
19771-------------------------------------------------------------
19772
19773
19774
19775==========================================
19776CASSCF UV, CD spectra and dipole moments
19777==========================================
19778-------------------
19779ABSORPTION SPECTRUM
19780-------------------
19781
19782Center of mass = ( 0.0000, -0.0000, -0.0000)
19783Nuclear contribution to the dipole moment = -1.798471, -1.049248, -0.000000 au
19784
19785Calculating the Dipole integrals ... done
19786Transforming integrals ... done
19787Calculating the Linear Momentum integrals ... done
19788Transforming integrals ... done
19789Calculating the Angular Momentum integrals ... done
19790Transforming integrals ... done
19791
19792------------------------------------------------------------------------------
19793 DIPOLE MOMENTS
19794------------------------------------------------------------------------------
19795 Root Block TX TY TZ |T|
19796 (Debye) (Debye) (Debye) (Debye)
19797------------------------------------------------------------------------------
19798 0 0 -0.10023 -0.05660 -0.00022 0.11510
19799
19800--------------
19801CASSCF TIMINGS
19802--------------
19803
19804Total time ... 12.9 sec
19805Sum of individual times ... 12.8 sec ( 98.8%)
19806
19807Calculation of AO operators
19808 F(Core) operator ... 2.6 sec ( 19.8%)
19809 G(Act) operator ... 2.5 sec ( 19.7%)
19810 J(AO) operators ... 0.0 sec ( 0.0%)
19811Calculation of MO transformed quantities
19812 J(MO) operators ... 7.4 sec ( 57.1%)
19813 (pq|rs) integrals ... 0.0 sec ( 0.0%)
19814 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
19815Configuration interaction steps
19816 CI-setup phase ... 0.0 sec ( 0.1%)
19817 CI-solution phase ... 0.3 sec ( 2.0%)
19818 Generation of densities ... 0.0 sec ( 0.1%)
19819Orbital improvement steps
19820 Orbital gradient ... 0.0 sec ( 0.0%)
19821 O(1) converger ... 0.0 sec ( 0.0%)
19822Properties ... 0.0 sec ( 0.0%)
19823 SOC integral calculation ... 0.0 sec ( 0.0%)
19824 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
19825 SOC RMEs ... 0.0 sec ( 0.0%)
19826
19827Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
19828
19829------------------------- --------------------
19830FINAL SINGLE POINT ENERGY -529.225958942858
19831------------------------- --------------------
19832
19833
19834
19835 ************************************************************
19836 * Program running with 4 parallel MPI-processes *
19837 * working on a common directory *
19838 ************************************************************
19839------------------------------------------------------------------------------
19840 ORCA SCF GRADIENT CALCULATION
19841------------------------------------------------------------------------------
19842
19843Gradient of the Hartree-Fock SCF energy:
19844Hartree-Fock type ... CASSCF
19845Number of electrons in CAS ... 7
19846Number of orbitals in CAS ... 8
19847File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
19848Number of operators ... 1
19849Number of atoms ... 6
19850Basis set dimensions ... 159
19851Integral neglect threshold ... 1.0e-13
19852Integral primitive cutoff ... 1.0e-14
19853SHARK Integral package ... ON
19854
19855Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
19856HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
19857Two-Electron gradient (SHARK) ... done ( 6.4 sec)
19858
19859------------------
19860CARTESIAN GRADIENT
19861------------------
19862
19863 1 C : 0.000001759 0.000005114 -0.000002852
19864 2 C : 0.000007385 0.000009536 0.000009437
19865 3 C : 0.000003955 -0.000016528 0.000008005
19866 4 P : -0.000006135 0.000008205 -0.000007046
19867 5 O : -0.000006965 -0.000006326 -0.000007544
19868 6 - : 0.000000000 0.000000000 0.000000000
19869
19870Difference to translation invariance:
19871 : -0.0000000000 -0.0000000000 0.0000000000
19872
19873Difference to rotation invariance:
19874 : 0.0000110793 -0.0000191116 0.0000172240
19875
19876Norm of the cartesian gradient ... 0.0000304112
19877RMS gradient ... 0.0000071680
19878MAX gradient ... 0.0000165284
19879
19880-------
19881TIMINGS
19882-------
19883
19884Total SCF gradient time ... 6.513 sec
19885
19886One electron gradient .... 0.017 sec ( 0.3%)
19887Two electron gradient .... 6.406 sec ( 98.4%)
19888
19889Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
19890------------------------------------------------------------------------------
19891 ORCA GEOMETRY RELAXATION STEP
19892------------------------------------------------------------------------------
19893
19894Reading the OPT-File ....done
19895Number of atoms .... 6
19896Number of degrees of freedom .... 18
19897Current Energy .... -529.225958943 Eh
19898Current gradient norm .... 0.000030411 Eh/bohr
19899# of structures/gradients available .... 23
19900# of structures/gradients to be used .... 10
19901First structure used .... 13
19902Maximum allowed component of the step .... 0.300
19903Making redundant internal coordinates ... done
19904Evaluating the coordinates ... done
19905Calculating the B-matrix .... done
19906Evaluating the initial hessian ... done
19907Transforming the gradients ....done
19908Building the approximate hessian ....(BFGS)done
19909Eigenvalues of the approximate hessian:
19910 -0.533389 0.000000 0.457432 4.642832 6.980072 7.780054
19911 11.945811 13.428902 18.567999 25.653679 39.520777 239.913515
19912 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
19913
19914computing the step ....done
19915
19916The length of the step is .... 0.000005
19917Storing new coordinates ....done
19918The predicted energy change is .... -0.000000000
19919Previously predicted energy change .... -0.000000000
19920Actually observed energy change .... -0.000000036
19921Ratio of predicted to observed change .... 1072.601876598
19922
19923 .--------------------.
19924 ----------------------|Geometry convergence|-------------------------
19925 Item value Tolerance Converged
19926 ---------------------------------------------------------------------
19927 Energy change -0.0000000365 0.0000000100 NO
19928 RMS gradient 0.0000071680 0.0000080000 YES
19929 MAX gradient 0.0000165284 0.0000300000 YES
19930 RMS step 0.0000011190 0.0001000000 YES
19931 MAX step 0.0000026821 0.0002000000 YES
19932 -------------------------------------------------------------------------
19933
19934The optimization has not yet converged - more geometry cycles are needed
19935
19936
19937 *************************************************************
19938 * GEOMETRY OPTIMIZATION CYCLE 24 *
19939 *************************************************************
19940---------------------------------
19941CARTESIAN COORDINATES (ANGSTROEM)
19942---------------------------------
19943 C -1.630412 -0.950876 0.000007
19944 C -0.524163 -0.307511 -0.000002
19945 C 0.565087 0.328749 -0.000001
19946 P 1.969491 1.149050 0.000000
19947 O -2.619638 -1.526647 -0.000003
19948 - 0.001541 -0.037479 -0.006589
19949
19950----------------------------
19951CARTESIAN COORDINATES (A.U.)
19952----------------------------
19953 NO LB ZA FRAG MASS X Y Z
19954 0 C 6.0000 0 12.011 -3.081032 -1.796894 0.000012
19955 1 C 6.0000 0 12.011 -0.990525 -0.581112 -0.000004
19956 2 C 6.0000 0 12.011 1.067859 0.621247 -0.000003
19957 3 P 15.0000 0 30.974 3.721799 2.171389 0.000000
19958 4 O 8.0000 0 15.999 -4.950399 -2.884945 -0.000006
19959 5 - 0.0000 0 0.000 0.002912 -0.070824 -0.012451
19960
19961--------------------------------
19962INTERNAL COORDINATES (ANGSTROEM)
19963--------------------------------
19964 C 0 0 0 0.000000000000 0.00000000 0.00000000
19965 C 1 0 0 1.279728257756 0.00000000 0.00000000
19966 C 2 1 0 1.261464551542 179.89074781 0.00000000
19967 P 3 2 1 1.626420860032 179.99844650 178.76371246
19968 O 1 2 3 1.144587891557 179.97986408 177.73553577
19969 - 2 1 5 0.591038040791 176.93936817 9.56001890
19970
19971---------------------------
19972INTERNAL COORDINATES (A.U.)
19973---------------------------
19974 C 0 0 0 0.000000000000 0.00000000 0.00000000
19975 C 1 0 0 2.418335933000 0.00000000 0.00000000
19976 C 2 1 0 2.383822530065 179.89074781 0.00000000
19977 P 3 2 1 3.073490003957 179.99844650 178.76371246
19978 O 1 2 3 2.162957651244 179.97986408 177.73553577
19979 - 2 1 5 1.116900031824 176.93936817 9.56001890
19980
19981
19982
19983 ************************************************************
19984 * Program running with 4 parallel MPI-processes *
19985 * working on a common directory *
19986 ************************************************************
19987------------------------------------------------------------------------------
19988 ___
19989 / \ - P O W E R E D B Y -
19990 / \
19991 | | | _ _ __ _____ __ __
19992 | | | | | | | / \ | _ \ | | / |
19993 \ \/ | | | | / \ | | | | | | / /
19994 / \ \ | |__| | / /\ \ | |_| | | |/ /
19995 | | | | __ | / /__\ \ | / | \
19996 | | | | | | | | __ | | \ | |\ \
19997 \ / | | | | | | | | | |\ \ | | \ \
19998 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
19999
20000 - O R C A' S B I G F R I E N D -
20001 &
20002 - I N T E G R A L F E E D E R -
20003
20004 v1 FN, 2020, v2 2021
20005------------------------------------------------------------------------------
20006
20007
20008Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
20009----------------------
20010SHARK INTEGRAL PACKAGE
20011----------------------
20012
20013Number of atoms ... 6
20014Number of basis functions ... 208
20015Number of shells ... 92
20016Maximum angular momentum ... 3
20017Integral batch strategy ... SHARK/LIBINT Hybrid
20018RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
20019Printlevel ... 1
20020Contraction scheme used ... PARTIAL GENERAL contraction
20021Coulomb Range Separation ... NOT USED
20022Exchange Range Separation ... NOT USED
20023Finite Nucleus Model ... NOT USED
20024Auxiliary Coulomb fitting basis ... NOT available
20025Auxiliary J/K fitting basis ... NOT available
20026Auxiliary Correlation fitting basis ... NOT available
20027Auxiliary 'external' fitting basis ... NOT available
20028Integral threshold ... 1.000000e-13
20029Primitive cut-off ... 1.000000e-14
20030Primitive pair pre-selection threshold ... 1.000000e-14
20031
20032Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
20033Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
20034Organizing shell pair data ... done ( 0.0 sec)
20035Shell pair information
20036Total number of shell pairs ... 4278
20037Shell pairs after pre-screening ... 3158
20038Total number of primitive shell pairs ... 5062
20039Primitive shell pairs kept ... 3651
20040 la=0 lb=0: 888 shell pairs
20041 la=1 lb=0: 893 shell pairs
20042 la=1 lb=1: 207 shell pairs
20043 la=2 lb=0: 507 shell pairs
20044 la=2 lb=1: 207 shell pairs
20045 la=2 lb=2: 62 shell pairs
20046 la=3 lb=0: 233 shell pairs
20047 la=3 lb=1: 93 shell pairs
20048 la=3 lb=2: 53 shell pairs
20049 la=3 lb=3: 15 shell pairs
20050
20051Calculating one electron integrals ... done ( 0.0 sec)
20052Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201206985125 Eh
20053
20054SHARK setup successfully completed in 0.2 seconds
20055
20056Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
20057
20058
20059 ************************************************************
20060 * Program running with 4 parallel MPI-processes *
20061 * working on a common directory *
20062 ************************************************************
20063
20064Diagonalization of the overlap matrix:
20065Smallest eigenvalue ... 1.783e-05
20066Time for diagonalization ... 0.005 sec
20067Threshold for overlap eigenvalues ... 1.000e-08
20068Number of eigenvalues below threshold ... 0
20069Time for construction of square roots ... 0.002 sec
20070Total time needed ... 0.007 sec
20071
20072
20073
20074 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
20075
20076
20077
20078 ************************************************************
20079 * Program running with 4 parallel MPI-processes *
20080 * working on a common directory *
20081 ************************************************************
20082-------------------------------------------------------------------------------
20083 ORCA-CASSCF
20084-------------------------------------------------------------------------------
20085
20086Setting up the integral package ... done
20087Building the CAS space ... done (1016 configurations for Mult=2)
20088----------------
20089GENERAL CI SETUP
20090----------------
20091
20092Checking configurations ... done
20093Determining NSOMO,NDOMO and NVMO ... done
20094Building up the tree ... done
20095Building N-1 electron tree ... done
20096Building RI configuration space ... done
20097Analyzing the RI configuration space ... done
20098Determining NDOMO,NSOMO,NVMO for RI space ... done
20099Determination of address arrays ... done
20100Looking for max. no of open shells ... done
20101Setting up coupling coefficient container ... Memory for address arrays ... done
20102Make address arrays ... done
20103Memory for buffers ... done
20104Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
20105Trivial cases - DOMO's ... done ( 0.0 MB)
20106Number of open shells ... 1
20107domo->virtual excitations ... done ( 0.0 MB)
20108domo->somo excitations ... done ( 0.0 MB)
20109somo->virtual excitations ... done ( 0.0 MB)
20110somo->somo excitations ... done ( 0.0 MB)
20111Number of open shells ... 3
20112domo->virtual excitations ... done ( 0.0 MB)
20113domo->somo excitations ... done ( 0.0 MB)
20114somo->virtual excitations ... done ( 0.0 MB)
20115somo->somo excitations ... done ( 0.0 MB)
20116Number of open shells ... 5
20117domo->virtual excitations ... done ( 0.0 MB)
20118domo->somo excitations ... done ( 0.0 MB)
20119somo->virtual excitations ... done ( 0.0 MB)
20120somo->somo excitations ... done ( 0.0 MB)
20121Number of open shells ... 7
20122domo->virtual excitations ... done ( 0.1 MB)
20123domo->somo excitations ... done ( 0.1 MB)
20124somo->virtual excitations ... done ( 0.1 MB)
20125somo->somo excitations ... done ( 0.1 MB)
20126Coupling container construction done
20127done
20128Now recording sub-block dimensions ... done
20129Memory used for TGeneralCI arrays = 0.7 MB
20130 Original space = 0.0
20131 RI space = 0.0
20132 Address arrays = 0.1
20133 Coupling coeffs = 0.5
20134Multiplicity ... 2
20135# of electrons ... 7
20136# of orbitals ... 8
20137# of roots requested ... 1
20138Configuration space:
20139# of configurations ... 1016
20140# of CSF's ... 2352
20141# of rejected configurations ... 0
20142Min. # of SOMOs ... 1
20143Max. # of SOMOs ... 7
20144Max. # of DOMOs ... 3
20145Max. # of VMOs ... 4
20146RI Configuration space:
20147# of configurations ... 1016
20148# of CSF's ... 2352
20149# of rejected configurations ... 0
20150Min. # of SOMOs ... 0
20151Max. # of SOMOs ... 7
20152Max. # of DOMOs ... 3
20153Max. # of VMOs ... 4
20154(N-1) Electron Configuration space:
20155# of configurations ... 784
20156CSF dimensions:
20157 1 SOMOs give 1 CSFs
20158 3 SOMOs give 2 CSFs
20159 5 SOMOs give 5 CSFs
20160 7 SOMOs give 14 CSFs
20161
20162
20163SYSTEM-SPECIFIC SETTINGS:
20164Number of active electrons ... 7
20165Number of active orbitals ... 8
20166Total number of electrons ... 41
20167Total number of orbitals ... 159
20168
20169Determined orbital ranges:
20170 Internal 0 - 16 ( 17 orbitals)
20171 Active 17 - 24 ( 8 orbitals)
20172 External 25 - 158 ( 134 orbitals)
20173Number of rotation parameters ... 3486
20174
20175CI-STEP:
20176CI strategy ... General CI
20177Number of multiplicity blocks ... 1
20178BLOCK 1 WEIGHT= 1.0000
20179 Multiplicity ... 2
20180 #(Configurations) ... 1016
20181 #(CSFs) ... 2352
20182 #(Roots) ... 1
20183 ROOT=0 WEIGHT= 1.000000
20184
20185 PrintLevel ... 1
20186 N(GuessMat) ... 512
20187 MaxDim(CI) ... 10
20188 MaxIter(CI) ... 64
20189 Energy Tolerance CI ... 1.00e-08
20190 Residual Tolerance CI ... 1.00e-08
20191 Shift(CI) ... 1.00e-04
20192
20193INTEGRAL-TRANSFORMATION-STEP:
20194 Algorithm ... EXACT
20195
20196ORBITAL-IMPROVEMENT-STEP:
20197 Algorithm ... SuperCI(PT)
20198 Default Parametrization ... CAYLEY
20199 Act-Act rotations ... depends on algorithm used
20200
20201 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
20202 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
20203
20204 MaxRot ... 2.00e-01
20205 Max. no of vectors (DIIS) ... 15
20206 DThresh (cut-off) metric ... 1.00e-06
20207 Switch step at gradient ... 3.00e-02
20208 Switch step at iteration ... 50
20209 Switch step to ... SuperCI(PT)
20210
20211SCF-SETTINGS:
20212 Incremental ... on
20213 RIJCOSX approximation ... off
20214 RI-JK approximation ... off
20215 AO integral handling ... DIRECT
20216 Integral Neglect Thresh ... 1.00e-13
20217 Primitive cutoff TCut ... 1.00e-14
20218 Energy convergence tolerance ... 1.00e-07
20219 Orbital gradient convergence ... 1.00e-05
20220 Max. number of iterations ... 75
20221
20222
20223FINAL ORBITALS:
20224 Active Orbitals ... natural
20225 Internal Orbitals ... canonical
20226 External Orbitals ... canonical
20227
20228------------------
20229CAS-SCF ITERATIONS
20230------------------
20231
20232
20233MACRO-ITERATION 1:
20234 --- Inactive Energy E0 = -516.90646069 Eh
20235CI-ITERATION 0:
20236 -529.220218179 0.026898167600 ( 0.00)
20237CI-ITERATION 1:
20238 -529.225917462 0.000186421711 ( 0.00)
20239CI-ITERATION 2:
20240 -529.225958291 0.000003045660 ( 0.00)
20241CI-ITERATION 3:
20242 -529.225958936 0.000000033581 ( 0.00)
20243CI-ITERATION 4:
20244 -529.225958943 0.000000000218 ( 0.00)
20245 CI-PROBLEM SOLVED
20246 DENSITIES MADE
20247
20248 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
20249
20250BLOCK 1 MULT= 2 NROOTS= 1
20251ROOT 0: E= -529.2259589428 Eh
20252 0.97333 [ 0]: 22210000
20253 0.00897 [ 24]: 22012000
20254 0.00804 [ 70]: 21111100
20255 0.00438 [ 634]: 02210020
20256 0.00336 [ 148]: 20210200
20257
20258 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
20259
20260 E(CAS)= -529.225958943 Eh DE= 0.000000e+00
20261 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
20262 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
20263 ||g|| = 1.092434e-04 Max(G)= -3.771337e-05 Rot=18,13
20264 --- Orbital Update [SuperCI(PT)]
20265 --- Canonicalize Internal Space
20266 --- Canonicalize External Space
20267 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000815614 Max(X)(18,13) = -0.000336651
20268 --- SFit(Active Orbitals)
20269
20270MACRO-ITERATION 2:
20271 --- Inactive Energy E0 = -516.90646727 Eh
20272CI-ITERATION 0:
20273 -529.220218229 0.026898125229 ( 0.00)
20274CI-ITERATION 1:
20275 -529.225917507 0.000186421403 ( 0.00)
20276CI-ITERATION 2:
20277 -529.225958335 0.000003045667 ( 0.00)
20278CI-ITERATION 3:
20279 -529.225958980 0.000000033581 ( 0.00)
20280CI-ITERATION 4:
20281 -529.225958987 0.000000000218 ( 0.00)
20282 CI-PROBLEM SOLVED
20283 DENSITIES MADE
20284 E(CAS)= -529.225958987 Eh DE= -4.461742e-08
20285 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
20286 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
20287 ||g|| = 1.029779e-04 Max(G)= -4.151910e-05 Rot=18,13
20288 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
20289 --- FINALIZING ORBITALS ---
20290 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
20291 --- Forming Natural Orbitals
20292 --- Canonicalize Internal Space
20293 --- Canonicalize External Space
20294
20295MACRO-ITERATION 3:
20296 --- Inactive Energy E0 = -516.90646727 Eh
20297 --- All densities will be recomputed
20298CI-ITERATION 0:
20299 -529.220218229 0.026898123503 ( 0.00)
20300CI-ITERATION 1:
20301 -529.225917506 0.000186421685 ( 0.00)
20302CI-ITERATION 2:
20303 -529.225958335 0.000003045672 ( 0.00)
20304CI-ITERATION 3:
20305 -529.225958980 0.000000033581 ( 0.00)
20306CI-ITERATION 4:
20307 -529.225958987 0.000000000218 ( 0.00)
20308 CI-PROBLEM SOLVED
20309 DENSITIES MADE
20310 E(CAS)= -529.225958987 Eh DE= 2.273737e-13
20311 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
20312 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
20313 ||g|| = 1.029779e-04 Max(G)= -4.151908e-05 Rot=18,13
20314--------------
20315CASSCF RESULTS
20316--------------
20317
20318Final CASSCF energy : -529.225958987 Eh -14400.9705 eV
20319
20320
20321---------------------------------------------
20322CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
20323---------------------------------------------
20324
20325ROOT 0: E= -529.2259589875 Eh
20326 0.97333 [ 0]: 22210000
20327 0.00897 [ 24]: 22012000
20328 0.00804 [ 70]: 21111100
20329 0.00438 [ 634]: 02210020
20330 0.00336 [ 148]: 20210200
20331
20332
20333--------------
20334DENSITY MATRIX
20335--------------
20336
20337 0 1 2 3 4 5
20338 0 1.990732 -0.000000 0.000000 -0.000000 0.000000 0.000000
20339 1 -0.000000 1.982844 0.000000 -0.000000 -0.000000 -0.000000
20340 2 0.000000 0.000000 1.972854 0.000000 -0.000000 -0.000000
20341 3 -0.000000 -0.000000 0.000000 1.000000 0.000000 0.000000
20342 4 0.000000 -0.000000 -0.000000 0.000000 0.026728 -0.000000
20343 5 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.015525
20344 6 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
20345 7 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
20346 6 7
20347 0 0.000000 -0.000000
20348 1 -0.000000 -0.000000
20349 2 0.000000 0.000000
20350 3 0.000000 0.000000
20351 4 -0.000000 -0.000000
20352 5 -0.000000 -0.000000
20353 6 0.009268 0.000000
20354 7 0.000000 0.002049
20355Trace of the electron density: 7.000000
20356Extracting Spin-Density from 2-RDM (MULT=2) ... done
20357
20358-------------------
20359SPIN-DENSITY MATRIX
20360-------------------
20361
20362 0 1 2 3 4 5
20363 0 0.000193 0.000004 0.000000 -0.000016 0.000018 -0.000238
20364 1 0.000004 -0.000003 0.000000 -0.000012 0.000001 -0.000045
20365 2 0.000000 0.000000 -0.000001 -0.000000 0.000041 0.000000
20366 3 -0.000016 -0.000012 -0.000000 0.999613 0.000000 0.000022
20367 4 0.000018 0.000001 0.000041 0.000000 0.000001 -0.000000
20368 5 -0.000238 -0.000045 0.000000 0.000022 -0.000000 0.000003
20369 6 0.014805 0.000342 0.000002 0.000008 0.000000 -0.000001
20370 7 -0.000010 0.000252 0.000000 0.000000 0.000000 0.000000
20371 6 7
20372 0 0.014805 -0.000010
20373 1 0.000342 0.000252
20374 2 0.000002 0.000000
20375 3 0.000008 0.000000
20376 4 0.000000 0.000000
20377 5 -0.000001 0.000000
20378 6 0.000194 0.000001
20379 7 0.000001 0.000000
20380Trace of the spin density: 1.000000
20381
20382-----------------
20383ENERGY COMPONENTS
20384-----------------
20385
20386One electron energy : -1017.026033522 Eh -27674.6853 eV
20387Two electron energy : 341.598867550 Eh 9295.3778 eV
20388Nuclear repulsion energy : 146.201206985 Eh 3978.3371 eV
20389 ----------------
20390 -529.225958987
20391
20392Kinetic energy : 529.180223119 Eh 14399.7259 eV
20393Potential energy : -1058.406182107 Eh -28800.6964 eV
20394Virial ratio : -2.000086428
20395 ----------------
20396 -529.225958987
20397
20398Core energy : -516.906467270 Eh -14065.7401 eV
20399
20400
20401----------------------------
20402LOEWDIN REDUCED ACTIVE MOs
20403----------------------------
20404
20405 12 13 14 15 16 17
20406 -0.67133 -0.66488 -0.51660 -0.46546 -0.33585 -0.73848
20407 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
20408 -------- -------- -------- -------- -------- --------
20409 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
20410 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
20411 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
20412 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
20413 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
20414 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
20415 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
20416 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
20417 2 C px 6.8 0.0 7.8 0.0 2.6 23.0
20418 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
20419 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
20420 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
20421 3 P px 10.2 0.0 1.7 0.0 13.5 29.8
20422 3 P py 3.4 0.0 5.0 0.0 40.0 10.0
20423 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
20424
20425 18 19 20 21 22 23
20426 -1.04735 -0.61309 -0.18104 0.52659 1.06258 0.80332
20427 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
20428 -------- -------- -------- -------- -------- --------
20429 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
20430 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
20431 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
20432 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
20433 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
20434 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
20435 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
20436 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
20437 2 C px 0.0 0.1 0.0 0.3 0.1 21.3
20438 2 C py 0.0 0.4 0.0 0.9 0.0 7.4
20439 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
20440 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
20441 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
20442 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
20443 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
20444 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
20445 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
20446
20447 24 25 26 27 28 29
20448 1.87558 0.05996 0.15984 0.22547 0.27501 0.29593
20449 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
20450 -------- -------- -------- -------- -------- --------
20451 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
20452 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
20453 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
20454 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
20455 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
20456 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
20457 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
20458 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
20459 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
20460 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
20461 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
20462 2 C px 0.1 0.0 6.7 9.1 0.2 0.0
20463 2 C py 0.0 0.0 19.4 3.1 0.1 0.0
20464 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
20465 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
20466 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
20467 3 P px 0.0 0.0 7.1 18.6 15.5 0.0
20468 3 P py 0.0 0.0 21.5 6.2 5.3 0.0
20469 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
20470 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
20471 3 P dxy 0.0 0.0 5.4 1.7 1.6 0.0
20472 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
20473 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
20474 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
20475 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
20476 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
20477
20478
20479-------------------------------------------------------------
20480 Forming the transition density ... done in 0.000392 sec
20481-------------------------------------------------------------
20482
20483
20484
20485==========================================
20486CASSCF UV, CD spectra and dipole moments
20487==========================================
20488-------------------
20489ABSORPTION SPECTRUM
20490-------------------
20491
20492Center of mass = ( 0.0000, -0.0000, -0.0000)
20493Nuclear contribution to the dipole moment = -1.798470, -1.049247, -0.000000 au
20494
20495Calculating the Dipole integrals ... done
20496Transforming integrals ... done
20497Calculating the Linear Momentum integrals ... done
20498Transforming integrals ... done
20499Calculating the Angular Momentum integrals ... done
20500Transforming integrals ... done
20501
20502------------------------------------------------------------------------------
20503 DIPOLE MOMENTS
20504------------------------------------------------------------------------------
20505 Root Block TX TY TZ |T|
20506 (Debye) (Debye) (Debye) (Debye)
20507------------------------------------------------------------------------------
20508 0 0 -0.10020 -0.05657 -0.00024 0.11507
20509
20510--------------
20511CASSCF TIMINGS
20512--------------
20513
20514Total time ... 12.9 sec
20515Sum of individual times ... 12.7 sec ( 98.8%)
20516
20517Calculation of AO operators
20518 F(Core) operator ... 2.5 sec ( 19.8%)
20519 G(Act) operator ... 2.5 sec ( 19.7%)
20520 J(AO) operators ... 0.0 sec ( 0.0%)
20521Calculation of MO transformed quantities
20522 J(MO) operators ... 7.3 sec ( 57.0%)
20523 (pq|rs) integrals ... 0.0 sec ( 0.0%)
20524 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
20525Configuration interaction steps
20526 CI-setup phase ... 0.0 sec ( 0.1%)
20527 CI-solution phase ... 0.3 sec ( 2.0%)
20528 Generation of densities ... 0.0 sec ( 0.1%)
20529Orbital improvement steps
20530 Orbital gradient ... 0.0 sec ( 0.0%)
20531 O(1) converger ... 0.0 sec ( 0.0%)
20532Properties ... 0.0 sec ( 0.0%)
20533 SOC integral calculation ... 0.0 sec ( 0.0%)
20534 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
20535 SOC RMEs ... 0.0 sec ( 0.0%)
20536
20537Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
20538
20539------------------------- --------------------
20540FINAL SINGLE POINT ENERGY -529.225958987457
20541------------------------- --------------------
20542
20543
20544
20545 ************************************************************
20546 * Program running with 4 parallel MPI-processes *
20547 * working on a common directory *
20548 ************************************************************
20549------------------------------------------------------------------------------
20550 ORCA SCF GRADIENT CALCULATION
20551------------------------------------------------------------------------------
20552
20553Gradient of the Hartree-Fock SCF energy:
20554Hartree-Fock type ... CASSCF
20555Number of electrons in CAS ... 7
20556Number of orbitals in CAS ... 8
20557File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
20558Number of operators ... 1
20559Number of atoms ... 6
20560Basis set dimensions ... 159
20561Integral neglect threshold ... 1.0e-13
20562Integral primitive cutoff ... 1.0e-14
20563SHARK Integral package ... ON
20564
20565Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
20566HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
20567Two-Electron gradient (SHARK) ... done ( 6.4 sec)
20568
20569------------------
20570CARTESIAN GRADIENT
20571------------------
20572
20573 1 C : 0.000005215 0.000001712 -0.000004472
20574 2 C : 0.000002246 0.000014870 0.000009503
20575 3 C : 0.000009131 -0.000018049 0.000010231
20576 4 P : -0.000008400 0.000006606 -0.000007246
20577 5 O : -0.000008192 -0.000005139 -0.000008015
20578 6 - : 0.000000000 0.000000000 0.000000000
20579
20580Difference to translation invariance:
20581 : -0.0000000000 -0.0000000000 -0.0000000000
20582
20583Difference to rotation invariance:
20584 : 0.0000162592 -0.0000280015 0.0000103592
20585
20586Norm of the cartesian gradient ... 0.0000347115
20587RMS gradient ... 0.0000081816
20588MAX gradient ... 0.0000180493
20589
20590-------
20591TIMINGS
20592-------
20593
20594Total SCF gradient time ... 6.513 sec
20595
20596One electron gradient .... 0.022 sec ( 0.3%)
20597Two electron gradient .... 6.389 sec ( 98.1%)
20598
20599Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
20600------------------------------------------------------------------------------
20601 ORCA GEOMETRY RELAXATION STEP
20602------------------------------------------------------------------------------
20603
20604Reading the OPT-File ....done
20605Number of atoms .... 6
20606Number of degrees of freedom .... 18
20607Current Energy .... -529.225958987 Eh
20608Current gradient norm .... 0.000034711 Eh/bohr
20609# of structures/gradients available .... 24
20610# of structures/gradients to be used .... 10
20611First structure used .... 14
20612Maximum allowed component of the step .... 0.300
20613Making redundant internal coordinates ... done
20614Evaluating the coordinates ... done
20615Calculating the B-matrix .... done
20616Evaluating the initial hessian ... done
20617Transforming the gradients ....done
20618Building the approximate hessian ....(BFGS)done
20619Eigenvalues of the approximate hessian:
20620 -0.076296 0.000259 0.844690 5.262839 7.258552 8.074284
20621 11.855811 12.557195 19.199325 24.263768 39.181834 228.276424
20622 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
20623
20624computing the step ....done
20625
20626The length of the step is .... 0.030869
20627Storing new coordinates ....done
20628The predicted energy change is .... -0.000000123
20629Previously predicted energy change .... -0.000000000
20630Actually observed energy change .... -0.000000045
20631Ratio of predicted to observed change .... 3716.564833667
20632
20633 .--------------------.
20634 ----------------------|Geometry convergence|-------------------------
20635 Item value Tolerance Converged
20636 ---------------------------------------------------------------------
20637 Energy change -0.0000000446 0.0000000100 NO
20638 RMS gradient 0.0000081816 0.0000080000 NO
20639 MAX gradient 0.0000180493 0.0000300000 YES
20640 RMS step 0.0072759627 0.0001000000 NO
20641 MAX step 0.0165341799 0.0002000000 NO
20642 -------------------------------------------------------------------------
20643
20644The optimization has not yet converged - more geometry cycles are needed
20645
20646
20647 *************************************************************
20648 * GEOMETRY OPTIMIZATION CYCLE 25 *
20649 *************************************************************
20650---------------------------------
20651CARTESIAN COORDINATES (ANGSTROEM)
20652---------------------------------
20653 C -1.629148 -0.945304 0.000900
20654 C -0.526321 -0.303230 -0.000337
20655 C 0.561908 0.334100 -0.000033
20656 P 1.965739 1.141526 -0.000011
20657 O -2.610889 -1.529352 -0.000444
20658 - 0.000607 -0.033486 -0.006720
20659
20660----------------------------
20661CARTESIAN COORDINATES (A.U.)
20662----------------------------
20663 NO LB ZA FRAG MASS X Y Z
20664 0 C 6.0000 0 12.011 -3.078643 -1.786366 0.001701
20665 1 C 6.0000 0 12.011 -0.994603 -0.573022 -0.000638
20666 2 C 6.0000 0 12.011 1.061853 0.631358 -0.000062
20667 3 P 15.0000 0 30.974 3.714709 2.157172 -0.000020
20668 4 O 8.0000 0 15.999 -4.933864 -2.890056 -0.000840
20669 5 - 0.0000 0 0.000 0.001147 -0.063279 -0.012698
20670
20671--------------------------------
20672INTERNAL COORDINATES (ANGSTROEM)
20673--------------------------------
20674 C 0 0 0 0.000000000000 0.00000000 0.00000000
20675 C 1 0 0 1.276122000324 0.00000000 0.00000000
20676 C 2 1 0 1.261124025602 179.83705789 0.00000000
20677 P 3 2 1 1.619468255373 179.54984274 156.44960047
20678 O 1 2 3 1.142334283717 179.44563788 192.38948146
20679 - 2 1 5 0.591993199502 176.84996046 357.46498726
20680
20681---------------------------
20682INTERNAL COORDINATES (A.U.)
20683---------------------------
20684 C 0 0 0 0.000000000000 0.00000000 0.00000000
20685 C 1 0 0 2.411521094084 0.00000000 0.00000000
20686 C 2 1 0 2.383179029296 179.83705789 0.00000000
20687 P 3 2 1 3.060351485235 179.54984274 156.44960047
20688 O 1 2 3 2.158698949615 179.44563788 192.38948146
20689 - 2 1 5 1.118705020202 176.84996046 357.46498726
20690
20691
20692
20693 ************************************************************
20694 * Program running with 4 parallel MPI-processes *
20695 * working on a common directory *
20696 ************************************************************
20697------------------------------------------------------------------------------
20698 ___
20699 / \ - P O W E R E D B Y -
20700 / \
20701 | | | _ _ __ _____ __ __
20702 | | | | | | | / \ | _ \ | | / |
20703 \ \/ | | | | / \ | | | | | | / /
20704 / \ \ | |__| | / /\ \ | |_| | | |/ /
20705 | | | | __ | / /__\ \ | / | \
20706 | | | | | | | | __ | | \ | |\ \
20707 \ / | | | | | | | | | |\ \ | | \ \
20708 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
20709
20710 - O R C A' S B I G F R I E N D -
20711 &
20712 - I N T E G R A L F E E D E R -
20713
20714 v1 FN, 2020, v2 2021
20715------------------------------------------------------------------------------
20716
20717
20718Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
20719----------------------
20720SHARK INTEGRAL PACKAGE
20721----------------------
20722
20723Number of atoms ... 6
20724Number of basis functions ... 208
20725Number of shells ... 92
20726Maximum angular momentum ... 3
20727Integral batch strategy ... SHARK/LIBINT Hybrid
20728RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
20729Printlevel ... 1
20730Contraction scheme used ... PARTIAL GENERAL contraction
20731Coulomb Range Separation ... NOT USED
20732Exchange Range Separation ... NOT USED
20733Finite Nucleus Model ... NOT USED
20734Auxiliary Coulomb fitting basis ... NOT available
20735Auxiliary J/K fitting basis ... NOT available
20736Auxiliary Correlation fitting basis ... NOT available
20737Auxiliary 'external' fitting basis ... NOT available
20738Integral threshold ... 1.000000e-13
20739Primitive cut-off ... 1.000000e-14
20740Primitive pair pre-selection threshold ... 1.000000e-14
20741
20742Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
20743Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
20744Organizing shell pair data ... done ( 0.0 sec)
20745Shell pair information
20746Total number of shell pairs ... 4278
20747Shell pairs after pre-screening ... 3160
20748Total number of primitive shell pairs ... 5062
20749Primitive shell pairs kept ... 3653
20750 la=0 lb=0: 888 shell pairs
20751 la=1 lb=0: 894 shell pairs
20752 la=1 lb=1: 207 shell pairs
20753 la=2 lb=0: 508 shell pairs
20754 la=2 lb=1: 207 shell pairs
20755 la=2 lb=2: 62 shell pairs
20756 la=3 lb=0: 233 shell pairs
20757 la=3 lb=1: 93 shell pairs
20758 la=3 lb=2: 53 shell pairs
20759 la=3 lb=3: 15 shell pairs
20760
20761Calculating one electron integrals ... done ( 0.0 sec)
20762Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.567432244472 Eh
20763
20764SHARK setup successfully completed in 0.2 seconds
20765
20766Maximum memory used throughout the entire GTOINT-calculation: 48.9 MB
20767
20768
20769 ************************************************************
20770 * Program running with 4 parallel MPI-processes *
20771 * working on a common directory *
20772 ************************************************************
20773
20774Diagonalization of the overlap matrix:
20775Smallest eigenvalue ... 1.756e-05
20776Time for diagonalization ... 0.003 sec
20777Threshold for overlap eigenvalues ... 1.000e-08
20778Number of eigenvalues below threshold ... 0
20779Time for construction of square roots ... 0.001 sec
20780Total time needed ... 0.004 sec
20781
20782
20783
20784 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
20785
20786
20787
20788 ************************************************************
20789 * Program running with 4 parallel MPI-processes *
20790 * working on a common directory *
20791 ************************************************************
20792-------------------------------------------------------------------------------
20793 ORCA-CASSCF
20794-------------------------------------------------------------------------------
20795
20796Setting up the integral package ... done
20797Building the CAS space ... done (1016 configurations for Mult=2)
20798----------------
20799GENERAL CI SETUP
20800----------------
20801
20802Checking configurations ... done
20803Determining NSOMO,NDOMO and NVMO ... done
20804Building up the tree ... done
20805Building N-1 electron tree ... done
20806Building RI configuration space ... done
20807Analyzing the RI configuration space ... done
20808Determining NDOMO,NSOMO,NVMO for RI space ... done
20809Determination of address arrays ... done
20810Looking for max. no of open shells ... done
20811Setting up coupling coefficient container ... Memory for address arrays ... done
20812Make address arrays ... done
20813Memory for buffers ... done
20814Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
20815Trivial cases - DOMO's ... done ( 0.0 MB)
20816Number of open shells ... 1
20817domo->virtual excitations ... done ( 0.0 MB)
20818domo->somo excitations ... done ( 0.0 MB)
20819somo->virtual excitations ... done ( 0.0 MB)
20820somo->somo excitations ... done ( 0.0 MB)
20821Number of open shells ... 3
20822domo->virtual excitations ... done ( 0.0 MB)
20823domo->somo excitations ... done ( 0.0 MB)
20824somo->virtual excitations ... done ( 0.0 MB)
20825somo->somo excitations ... done ( 0.0 MB)
20826Number of open shells ... 5
20827domo->virtual excitations ... done ( 0.0 MB)
20828domo->somo excitations ... done ( 0.0 MB)
20829somo->virtual excitations ... done ( 0.0 MB)
20830somo->somo excitations ... done ( 0.0 MB)
20831Number of open shells ... 7
20832domo->virtual excitations ... done ( 0.1 MB)
20833domo->somo excitations ... done ( 0.1 MB)
20834somo->virtual excitations ... done ( 0.1 MB)
20835somo->somo excitations ... done ( 0.1 MB)
20836Coupling container construction done
20837done
20838Now recording sub-block dimensions ... done
20839Memory used for TGeneralCI arrays = 0.7 MB
20840 Original space = 0.0
20841 RI space = 0.0
20842 Address arrays = 0.1
20843 Coupling coeffs = 0.5
20844Multiplicity ... 2
20845# of electrons ... 7
20846# of orbitals ... 8
20847# of roots requested ... 1
20848Configuration space:
20849# of configurations ... 1016
20850# of CSF's ... 2352
20851# of rejected configurations ... 0
20852Min. # of SOMOs ... 1
20853Max. # of SOMOs ... 7
20854Max. # of DOMOs ... 3
20855Max. # of VMOs ... 4
20856RI Configuration space:
20857# of configurations ... 1016
20858# of CSF's ... 2352
20859# of rejected configurations ... 0
20860Min. # of SOMOs ... 0
20861Max. # of SOMOs ... 7
20862Max. # of DOMOs ... 3
20863Max. # of VMOs ... 4
20864(N-1) Electron Configuration space:
20865# of configurations ... 784
20866CSF dimensions:
20867 1 SOMOs give 1 CSFs
20868 3 SOMOs give 2 CSFs
20869 5 SOMOs give 5 CSFs
20870 7 SOMOs give 14 CSFs
20871
20872
20873SYSTEM-SPECIFIC SETTINGS:
20874Number of active electrons ... 7
20875Number of active orbitals ... 8
20876Total number of electrons ... 41
20877Total number of orbitals ... 159
20878
20879Determined orbital ranges:
20880 Internal 0 - 16 ( 17 orbitals)
20881 Active 17 - 24 ( 8 orbitals)
20882 External 25 - 158 ( 134 orbitals)
20883Number of rotation parameters ... 3486
20884
20885CI-STEP:
20886CI strategy ... General CI
20887Number of multiplicity blocks ... 1
20888BLOCK 1 WEIGHT= 1.0000
20889 Multiplicity ... 2
20890 #(Configurations) ... 1016
20891 #(CSFs) ... 2352
20892 #(Roots) ... 1
20893 ROOT=0 WEIGHT= 1.000000
20894
20895 PrintLevel ... 1
20896 N(GuessMat) ... 512
20897 MaxDim(CI) ... 10
20898 MaxIter(CI) ... 64
20899 Energy Tolerance CI ... 1.00e-08
20900 Residual Tolerance CI ... 1.00e-08
20901 Shift(CI) ... 1.00e-04
20902
20903INTEGRAL-TRANSFORMATION-STEP:
20904 Algorithm ... EXACT
20905
20906ORBITAL-IMPROVEMENT-STEP:
20907 Algorithm ... SuperCI(PT)
20908 Default Parametrization ... CAYLEY
20909 Act-Act rotations ... depends on algorithm used
20910
20911 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
20912 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
20913
20914 MaxRot ... 2.00e-01
20915 Max. no of vectors (DIIS) ... 15
20916 DThresh (cut-off) metric ... 1.00e-06
20917 Switch step at gradient ... 3.00e-02
20918 Switch step at iteration ... 50
20919 Switch step to ... SuperCI(PT)
20920
20921SCF-SETTINGS:
20922 Incremental ... on
20923 RIJCOSX approximation ... off
20924 RI-JK approximation ... off
20925 AO integral handling ... DIRECT
20926 Integral Neglect Thresh ... 1.00e-13
20927 Primitive cutoff TCut ... 1.00e-14
20928 Energy convergence tolerance ... 1.00e-07
20929 Orbital gradient convergence ... 1.00e-05
20930 Max. number of iterations ... 75
20931
20932
20933FINAL ORBITALS:
20934 Active Orbitals ... natural
20935 Internal Orbitals ... canonical
20936 External Orbitals ... canonical
20937
20938------------------
20939CAS-SCF ITERATIONS
20940------------------
20941
20942
20943MACRO-ITERATION 1:
20944 --- Inactive Energy E0 = -516.88506899 Eh
20945CI-ITERATION 0:
20946 -529.219206600 0.027038665428 ( 0.00)
20947CI-ITERATION 1:
20948 -529.224921143 0.000185007533 ( 0.00)
20949CI-ITERATION 2:
20950 -529.224961497 0.000002975288 ( 0.00)
20951CI-ITERATION 3:
20952 -529.224962124 0.000000032663 ( 0.00)
20953CI-ITERATION 4:
20954 -529.224962131 0.000000000212 ( 0.00)
20955 CI-PROBLEM SOLVED
20956 DENSITIES MADE
20957
20958 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
20959
20960BLOCK 1 MULT= 2 NROOTS= 1
20961ROOT 0: E= -529.2249621312 Eh
20962 0.97349 [ 0]: 22210000
20963 0.00893 [ 24]: 22012000
20964 0.00799 [ 70]: 21111100
20965 0.00431 [ 634]: 02210020
20966 0.00333 [ 148]: 20210200
20967
20968 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
20969
20970 E(CAS)= -529.224962131 Eh DE= 0.000000e+00
20971 --- Energy gap subspaces: Ext-Act = -1.819 Act-Int = -0.712
20972 N(occ)= 1.99087 1.98293 1.97300 1.00000 0.02660 0.01542 0.00913 0.00206
20973 ||g|| = 2.303272e-01 Max(G)= 9.388532e-02 Rot=23,0
20974 --- Orbital Update [SuperCI(PT)]
20975 --- Canonicalize Internal Space
20976 --- Canonicalize External Space
20977 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.017485382 Max(X)(23,16) = 0.007233474
20978 --- SFit(Active Orbitals)
20979
20980MACRO-ITERATION 2:
20981 --- Inactive Energy E0 = -516.89531618 Eh
20982CI-ITERATION 0:
20983 -529.220059038 0.026944505298 ( 0.00)
20984CI-ITERATION 1:
20985 -529.225755976 0.000184815437 ( 0.00)
20986CI-ITERATION 2:
20987 -529.225796272 0.000002971687 ( 0.00)
20988CI-ITERATION 3:
20989 -529.225796898 0.000000032655 ( 0.00)
20990CI-ITERATION 4:
20991 -529.225796905 0.000000000212 ( 0.00)
20992 CI-PROBLEM SOLVED
20993 DENSITIES MADE
20994 E(CAS)= -529.225796905 Eh DE= -8.347740e-04
20995 --- Energy gap subspaces: Ext-Act = -1.819 Act-Int = -0.711
20996 N(occ)= 1.99088 1.98294 1.97301 1.00000 0.02659 0.01542 0.00912 0.00205
20997 ||g|| = 4.025074e-02 Max(G)= 9.593961e-03 Rot=149,11
20998 --- Orbital Update [SuperCI(PT)]
20999 --- Canonicalize Internal Space
21000 --- Canonicalize External Space
21001 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007252400 Max(X)(17,16) = 0.004497104
21002 --- SFit(Active Orbitals)
21003
21004MACRO-ITERATION 3:
21005 --- Inactive Energy E0 = -516.89163762 Eh
21006CI-ITERATION 0:
21007 -529.220116224 0.026943096003 ( 0.00)
21008CI-ITERATION 1:
21009 -529.225812979 0.000184676905 ( 0.00)
21010CI-ITERATION 2:
21011 -529.225853234 0.000002966726 ( 0.00)
21012CI-ITERATION 3:
21013 -529.225853859 0.000000032577 ( 0.00)
21014CI-ITERATION 4:
21015 -529.225853866 0.000000000211 ( 0.00)
21016 CI-PROBLEM SOLVED
21017 DENSITIES MADE
21018 E(CAS)= -529.225853866 Eh DE= -5.696092e-05
21019 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.711
21020 N(occ)= 1.99089 1.98294 1.97302 1.00000 0.02657 0.01541 0.00911 0.00205
21021 ||g|| = 1.320662e-02 Max(G)= -4.436982e-03 Rot=23,16
21022 --- Orbital Update [SuperCI(PT)]
21023 --- Canonicalize Internal Space
21024 --- Canonicalize External Space
21025 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004057945 Max(X)(17,16) = 0.001675741
21026 --- SFit(Active Orbitals)
21027
21028MACRO-ITERATION 4:
21029 --- Inactive Energy E0 = -516.88959987 Eh
21030CI-ITERATION 0:
21031 -529.220137463 0.026940271470 ( 0.00)
21032CI-ITERATION 1:
21033 -529.225832708 0.000184565987 ( 0.00)
21034CI-ITERATION 2:
21035 -529.225872919 0.000002962612 ( 0.00)
21036CI-ITERATION 3:
21037 -529.225873543 0.000000032514 ( 0.00)
21038CI-ITERATION 4:
21039 -529.225873550 0.000000000211 ( 0.00)
21040 CI-PROBLEM SOLVED
21041 DENSITIES MADE
21042 E(CAS)= -529.225873550 Eh DE= -1.968403e-05
21043 --- Energy gap subspaces: Ext-Act = -1.819 Act-Int = -0.711
21044 N(occ)= 1.99089 1.98295 1.97304 1.00000 0.02656 0.01541 0.00911 0.00205
21045 ||g|| = 7.272418e-03 Max(G)= -2.840284e-03 Rot=23,16
21046 --- Orbital Update [SuperCI(PT)]
21047 --- Canonicalize Internal Space
21048 --- Canonicalize External Space
21049 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003434637 Max(X)(17,16) = 0.001986393
21050 --- SFit(Active Orbitals)
21051
21052MACRO-ITERATION 5:
21053 --- Inactive Energy E0 = -516.88746718 Eh
21054CI-ITERATION 0:
21055 -529.220149241 0.026942665200 ( 0.00)
21056CI-ITERATION 1:
21057 -529.225843578 0.000184477950 ( 0.00)
21058CI-ITERATION 2:
21059 -529.225883749 0.000002958583 ( 0.00)
21060CI-ITERATION 3:
21061 -529.225884372 0.000000032445 ( 0.00)
21062CI-ITERATION 4:
21063 -529.225884379 0.000000000211 ( 0.00)
21064 CI-PROBLEM SOLVED
21065 DENSITIES MADE
21066 E(CAS)= -529.225884379 Eh DE= -1.082834e-05
21067 --- Energy gap subspaces: Ext-Act = -1.819 Act-Int = -0.711
21068 N(occ)= 1.99089 1.98296 1.97306 1.00000 0.02654 0.01540 0.00911 0.00205
21069 ||g|| = 3.112287e-03 Max(G)= -1.163931e-03 Rot=23,16
21070 --- Orbital Update [SuperCI(PT)]
21071 --- Canonicalize Internal Space
21072 --- Canonicalize External Space
21073 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003257818 Max(X)(17,16) = 0.001688280
21074 --- SFit(Active Orbitals)
21075
21076MACRO-ITERATION 6:
21077 --- Inactive Energy E0 = -516.88717125 Eh
21078CI-ITERATION 0:
21079 -529.220150110 0.026943657475 ( 0.00)
21080CI-ITERATION 1:
21081 -529.225844460 0.000184479467 ( 0.00)
21082CI-ITERATION 2:
21083 -529.225884629 0.000002958401 ( 0.00)
21084CI-ITERATION 3:
21085 -529.225885252 0.000000032441 ( 0.00)
21086CI-ITERATION 4:
21087 -529.225885259 0.000000000211 ( 0.00)
21088 CI-PROBLEM SOLVED
21089 DENSITIES MADE
21090 E(CAS)= -529.225885259 Eh DE= -8.806353e-07
21091 --- Energy gap subspaces: Ext-Act = -1.819 Act-Int = -0.711
21092 N(occ)= 1.99089 1.98296 1.97306 1.00000 0.02654 0.01540 0.00911 0.00205
21093 ||g|| = 2.634583e-03 Max(G)= -1.049600e-03 Rot=23,16
21094 --- Orbital Update [SuperCI(PT)]
21095 --- Canonicalize Internal Space
21096 --- Canonicalize External Space
21097 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003347776 Max(X)(17,16) = 0.001721271
21098 --- SFit(Active Orbitals)
21099
21100MACRO-ITERATION 7:
21101 --- Inactive Energy E0 = -516.88735869 Eh
21102CI-ITERATION 0:
21103 -529.220148060 0.026941603148 ( 0.00)
21104CI-ITERATION 1:
21105 -529.225842294 0.000184441186 ( 0.00)
21106CI-ITERATION 2:
21107 -529.225882454 0.000002957527 ( 0.00)
21108CI-ITERATION 3:
21109 -529.225883076 0.000000032433 ( 0.00)
21110CI-ITERATION 4:
21111 -529.225883083 0.000000000210 ( 0.00)
21112 CI-PROBLEM SOLVED
21113 DENSITIES MADE
21114 E(CAS)= -529.225883083 Eh DE= 2.175959e-06
21115 --- Energy gap subspaces: Ext-Act = -1.819 Act-Int = -0.711
21116 N(occ)= 1.99090 1.98296 1.97305 1.00000 0.02654 0.01540 0.00910 0.00205
21117 ||g|| = 3.387895e-03 Max(G)= -1.275830e-03 Rot=23,16
21118 --- Orbital Update [SuperCI(PT)]
21119 --- Canonicalize Internal Space
21120 --- Canonicalize External Space
21121 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002522237 Max(X)(17,16) = 0.001213365
21122 --- SFit(Active Orbitals)
21123
21124MACRO-ITERATION 8:
21125 --- Inactive Energy E0 = -516.88625482 Eh
21126CI-ITERATION 0:
21127 -529.220148703 0.026944391937 ( 0.00)
21128CI-ITERATION 1:
21129 -529.225843085 0.000184398964 ( 0.00)
21130CI-ITERATION 2:
21131 -529.225883227 0.000002955513 ( 0.00)
21132CI-ITERATION 3:
21133 -529.225883849 0.000000032396 ( 0.00)
21134CI-ITERATION 4:
21135 -529.225883856 0.000000000210 ( 0.00)
21136 CI-PROBLEM SOLVED
21137 DENSITIES MADE
21138 E(CAS)= -529.225883856 Eh DE= -7.727768e-07
21139 --- Energy gap subspaces: Ext-Act = -1.819 Act-Int = -0.712
21140 N(occ)= 1.99090 1.98296 1.97306 1.00000 0.02654 0.01540 0.00910 0.00205
21141 ||g|| = 2.726204e-03 Max(G)= -9.424768e-04 Rot=23,16
21142 --- Orbital Update [SuperCI(PT)]
21143 --- Canonicalize Internal Space
21144 --- Canonicalize External Space
21145 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001463855 Max(X)(17,16) = 0.000531945
21146 --- SFit(Active Orbitals)
21147
21148MACRO-ITERATION 9:
21149 --- Inactive Energy E0 = -516.88535794 Eh
21150CI-ITERATION 0:
21151 -529.220150173 0.026946953032 ( 0.00)
21152CI-ITERATION 1:
21153 -529.225844560 0.000184437814 ( 0.00)
21154CI-ITERATION 2:
21155 -529.225884706 0.000002955745 ( 0.00)
21156CI-ITERATION 3:
21157 -529.225885328 0.000000032398 ( 0.00)
21158CI-ITERATION 4:
21159 -529.225885335 0.000000000210 ( 0.00)
21160 CI-PROBLEM SOLVED
21161 DENSITIES MADE
21162 E(CAS)= -529.225885335 Eh DE= -1.479127e-06
21163 --- Energy gap subspaces: Ext-Act = -1.820 Act-Int = -0.712
21164 N(occ)= 1.99090 1.98296 1.97307 1.00000 0.02652 0.01540 0.00910 0.00205
21165 ||g|| = 1.376240e-03 Max(G)= -4.033003e-04 Rot=23,16
21166 --- Orbital Update [SuperCI(PT)]
21167 --- Canonicalize Internal Space
21168 --- Canonicalize External Space
21169 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000875031 Max(X)(20,15) = -0.000381939
21170 --- SFit(Active Orbitals)
21171
21172MACRO-ITERATION 10:
21173 --- Inactive Energy E0 = -516.88516775 Eh
21174CI-ITERATION 0:
21175 -529.220150858 0.026948819996 ( 0.00)
21176CI-ITERATION 1:
21177 -529.225845172 0.000184471617 ( 0.00)
21178CI-ITERATION 2:
21179 -529.225885326 0.000002956229 ( 0.00)
21180CI-ITERATION 3:
21181 -529.225885948 0.000000032403 ( 0.00)
21182CI-ITERATION 4:
21183 -529.225885955 0.000000000210 ( 0.00)
21184 CI-PROBLEM SOLVED
21185 DENSITIES MADE
21186 E(CAS)= -529.225885955 Eh DE= -6.198765e-07
21187 --- Energy gap subspaces: Ext-Act = -1.820 Act-Int = -0.712
21188 N(occ)= 1.99089 1.98296 1.97308 1.00000 0.02652 0.01539 0.00911 0.00205
21189 ||g|| = 7.585649e-04 Max(G)= -2.573772e-04 Rot=24,12
21190 --- Orbital Update [SuperCI(PT)]
21191 --- Canonicalize Internal Space
21192 --- Canonicalize External Space
21193 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000711020 Max(X)(18,13) = -0.000317781
21194 --- SFit(Active Orbitals)
21195
21196MACRO-ITERATION 11:
21197 --- Inactive Energy E0 = -516.88513188 Eh
21198CI-ITERATION 0:
21199 -529.220151125 0.026950320160 ( 0.00)
21200CI-ITERATION 1:
21201 -529.225845388 0.000184491754 ( 0.00)
21202CI-ITERATION 2:
21203 -529.225885546 0.000002956564 ( 0.00)
21204CI-ITERATION 3:
21205 -529.225886168 0.000000032407 ( 0.00)
21206CI-ITERATION 4:
21207 -529.225886175 0.000000000210 ( 0.00)
21208 CI-PROBLEM SOLVED
21209 DENSITIES MADE
21210 E(CAS)= -529.225886175 Eh DE= -2.200258e-07
21211 --- Energy gap subspaces: Ext-Act = -1.820 Act-Int = -0.712
21212 N(occ)= 1.99089 1.98296 1.97308 1.00000 0.02651 0.01539 0.00911 0.00205
21213 ||g|| = 4.360758e-04 Max(G)= 1.433449e-04 Rot=24,12
21214 --- Orbital Update [SuperCI(PT)]
21215 --- Canonicalize Internal Space
21216 --- Canonicalize External Space
21217 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000734702 Max(X)(18,13) = -0.000317571
21218 --- SFit(Active Orbitals)
21219
21220MACRO-ITERATION 12:
21221 --- Inactive Energy E0 = -516.88512487 Eh
21222CI-ITERATION 0:
21223 -529.220151092 0.026949886277 ( 0.00)
21224CI-ITERATION 1:
21225 -529.225845342 0.000184488030 ( 0.00)
21226CI-ITERATION 2:
21227 -529.225885500 0.000002956510 ( 0.00)
21228CI-ITERATION 3:
21229 -529.225886122 0.000000032407 ( 0.00)
21230CI-ITERATION 4:
21231 -529.225886129 0.000000000210 ( 0.00)
21232 CI-PROBLEM SOLVED
21233 DENSITIES MADE
21234 E(CAS)= -529.225886129 Eh DE= 4.630442e-08
21235 --- Energy gap subspaces: Ext-Act = -1.820 Act-Int = -0.712
21236 N(occ)= 1.99089 1.98296 1.97308 1.00000 0.02651 0.01539 0.00911 0.00205
21237 ||g|| = 5.781841e-04 Max(G)= 2.149936e-04 Rot=24,12
21238 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
21239 --- FINALIZING ORBITALS ---
21240 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
21241 --- Forming Natural Orbitals
21242 --- Canonicalize Internal Space
21243 --- Canonicalize External Space
21244
21245MACRO-ITERATION 13:
21246 --- Inactive Energy E0 = -516.88512487 Eh
21247 --- All densities will be recomputed
21248CI-ITERATION 0:
21249 -529.220150509 0.026955234927 ( 0.00)
21250CI-ITERATION 1:
21251 -529.225845455 0.000183976063 ( 0.00)
21252CI-ITERATION 2:
21253 -529.225885501 0.000002950447 ( 0.00)
21254CI-ITERATION 3:
21255 -529.225886122 0.000000032291 ( 0.00)
21256CI-ITERATION 4:
21257 -529.225886129 0.000000000209 ( 0.00)
21258 CI-PROBLEM SOLVED
21259 DENSITIES MADE
21260 E(CAS)= -529.225886129 Eh DE= 1.364242e-12
21261 --- Energy gap subspaces: Ext-Act = -1.820 Act-Int = -0.712
21262 N(occ)= 1.99089 1.98299 1.97310 1.00000 0.02649 0.01538 0.00911 0.00205
21263 ||g|| = 5.781847e-04 Max(G)= 2.149094e-04 Rot=24,12
21264 --- Number of divergent steps = 1
21265--------------
21266CASSCF RESULTS
21267--------------
21268
21269Final CASSCF energy : -529.225886129 Eh -14400.9685 eV
21270
21271
21272---------------------------------------------
21273CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
21274---------------------------------------------
21275
21276ROOT 0: E= -529.2258861288 Eh
21277 0.97360 [ 0]: 22210000
21278 0.00889 [ 24]: 22012000
21279 0.00797 [ 70]: 21111100
21280 0.00430 [ 634]: 02210020
21281 0.00333 [ 148]: 20210200
21282
21283
21284--------------
21285DENSITY MATRIX
21286--------------
21287
21288 0 1 2 3 4 5
21289 0 1.990895 0.000000 0.000000 0.000000 -0.000000 -0.000000
21290 1 0.000000 1.982987 0.000000 -0.000000 -0.000000 -0.000000
21291 2 0.000000 0.000000 1.973095 0.000000 0.000000 0.000000
21292 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000000
21293 4 -0.000000 -0.000000 0.000000 -0.000000 0.026488 -0.000000
21294 5 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.015381
21295 6 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
21296 7 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
21297 6 7
21298 0 -0.000000 0.000000
21299 1 0.000000 0.000000
21300 2 -0.000000 -0.000000
21301 3 -0.000000 -0.000000
21302 4 -0.000000 0.000000
21303 5 0.000000 0.000000
21304 6 0.009105 0.000000
21305 7 0.000000 0.002049
21306Trace of the electron density: 7.000000
21307Extracting Spin-Density from 2-RDM (MULT=2) ... done
21308
21309-------------------
21310SPIN-DENSITY MATRIX
21311-------------------
21312
21313 0 1 2 3 4 5
21314 0 0.000190 -0.000003 0.000000 -0.000018 0.000017 0.000243
21315 1 -0.000003 -0.000003 0.000000 0.000009 -0.000001 -0.000057
21316 2 0.000000 0.000000 -0.000001 0.000000 0.000007 -0.000002
21317 3 -0.000018 0.000009 0.000000 0.999620 -0.000000 -0.000015
21318 4 0.000017 -0.000001 0.000007 -0.000000 0.000001 -0.000000
21319 5 0.000243 -0.000057 -0.000002 -0.000015 -0.000000 0.000003
21320 6 0.014666 -0.000329 0.000002 0.000008 0.000000 0.000001
21321 7 -0.000012 -0.000258 0.000000 0.000000 -0.000000 -0.000000
21322 6 7
21323 0 0.014666 -0.000012
21324 1 -0.000329 -0.000258
21325 2 0.000002 0.000000
21326 3 0.000008 0.000000
21327 4 0.000000 -0.000000
21328 5 0.000001 -0.000000
21329 6 0.000190 0.000000
21330 7 0.000000 0.000000
21331Trace of the spin density: 1.000000
21332
21333-----------------
21334ENERGY COMPONENTS
21335-----------------
21336
21337One electron energy : -1017.764388575 Eh -27694.7770 eV
21338Two electron energy : 341.971070202 Eh 9305.5059 eV
21339Nuclear repulsion energy : 146.567432244 Eh 3988.3026 eV
21340 ----------------
21341 -529.225886129
21342
21343Kinetic energy : 529.225641570 Eh 14400.9618 eV
21344Potential energy : -1058.451527698 Eh -28801.9303 eV
21345Virial ratio : -2.000000462
21346 ----------------
21347 -529.225886129
21348
21349Core energy : -516.885124865 Eh -14065.1593 eV
21350
21351
21352----------------------------
21353LOEWDIN REDUCED ACTIVE MOs
21354----------------------------
21355
21356 12 13 14 15 16 17
21357 -0.67112 -0.66508 -0.51726 -0.46576 -0.33693 -0.74084
21358 2.00000 2.00000 2.00000 2.00000 2.00000 1.99089
21359 -------- -------- -------- -------- -------- --------
21360 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
21361 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
21362 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
21363 1 C pz 0.0 5.7 0.0 35.9 0.0 0.0
21364 1 C px 0.4 0.0 10.5 0.0 2.6 1.7
21365 1 C py 0.1 0.0 30.8 0.0 7.6 0.6
21366 2 C s 1.5 0.0 0.0 0.0 0.0 18.2
21367 2 C pz 0.0 1.2 0.0 34.6 0.0 0.0
21368 2 C px 6.8 0.0 7.7 0.0 2.5 23.2
21369 2 C py 2.3 0.0 22.9 0.0 7.6 7.7
21370 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
21371 3 P s 73.5 0.0 0.0 0.0 0.0 1.5
21372 3 P px 10.3 0.0 1.7 0.0 13.2 29.9
21373 3 P py 3.5 0.0 5.1 0.0 39.9 10.0
21374 4 O pz 0.0 56.6 0.0 9.7 0.0 0.0
21375
21376 18 19 20 21 22 23
21377 -1.04859 -0.61281 -0.18154 0.53183 1.07072 0.81199
21378 1.98299 1.97310 1.00000 0.02649 0.01538 0.00911
21379 -------- -------- -------- -------- -------- --------
21380 0 C s 10.7 0.0 0.0 0.0 13.4 0.0
21381 0 C px 16.8 3.9 0.0 7.8 11.4 0.0
21382 0 C py 6.0 11.0 0.0 22.0 4.1 0.0
21383 0 C dx2y2 0.1 7.3 0.0 2.6 1.7 0.0
21384 0 C dxy 0.4 2.2 0.0 0.8 5.7 0.0
21385 1 C pz 0.0 0.0 9.1 0.0 0.0 0.0
21386 2 C s 0.0 0.0 0.0 0.0 0.0 19.6
21387 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
21388 2 C px 0.0 0.1 0.0 0.3 0.1 21.6
21389 2 C py 0.0 0.4 0.0 0.9 0.0 7.2
21390 2 C dxz 0.0 0.0 7.1 0.0 0.0 0.0
21391 3 P pz 0.0 0.0 65.0 0.0 0.0 0.0
21392 3 P px 0.0 0.2 0.0 0.9 0.0 24.1
21393 3 P py 0.0 0.6 0.0 2.7 0.0 8.0
21394 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
21395 4 O px 45.0 18.0 0.0 11.5 31.1 0.0
21396 4 O py 15.5 52.0 0.0 33.4 10.7 0.0
21397
21398 24 25 26 27 28 29
21399 1.88117 0.06115 0.16007 0.22510 0.27485 0.29712
21400 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
21401 -------- -------- -------- -------- -------- --------
21402 0 C s 4.2 0.0 0.0 12.8 4.1 0.0
21403 0 C pz 0.0 20.0 0.0 0.0 0.0 22.7
21404 0 C px 5.8 0.0 0.0 2.7 19.3 0.0
21405 0 C py 2.1 0.0 0.1 0.9 6.4 0.0
21406 0 C dxy 9.9 0.0 0.8 0.9 0.3 0.0
21407 1 C s 0.9 0.0 0.0 9.6 3.1 0.0
21408 1 C pz 0.0 1.2 0.0 0.0 0.0 14.3
21409 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
21410 1 C py 0.3 0.0 5.9 1.3 3.3 0.0
21411 1 C dxz 0.0 9.7 0.0 0.0 0.0 0.9
21412 2 C pz 0.0 21.1 0.0 0.0 0.0 4.3
21413 2 C px 0.1 0.0 6.5 9.1 0.2 0.0
21414 2 C py 0.0 0.0 19.3 3.1 0.1 0.0
21415 2 C dxz 0.0 0.1 0.0 0.0 0.0 7.1
21416 3 P s 0.0 0.0 0.0 9.8 11.6 0.0
21417 3 P pz 0.0 19.2 0.0 0.0 0.0 11.5
21418 3 P px 0.0 0.0 7.2 18.4 15.5 0.0
21419 3 P py 0.0 0.0 21.7 5.9 5.2 0.0
21420 3 P dxz 0.0 7.0 0.0 0.0 0.0 13.3
21421 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
21422 3 P dxy 0.0 0.0 5.6 1.6 1.5 0.0
21423 4 O pz 0.0 9.4 0.0 0.0 0.0 8.1
21424 4 O px 5.9 0.0 0.3 3.5 7.0 0.0
21425 4 O dx2y2 10.2 0.0 0.1 0.0 0.0 0.0
21426 4 O dxy 33.7 0.0 0.0 0.0 0.0 0.0
21427 4 O f-3 5.4 0.0 0.0 0.0 0.0 0.0
21428
21429
21430-------------------------------------------------------------
21431 Forming the transition density ... done in 0.000385 sec
21432-------------------------------------------------------------
21433
21434
21435
21436==========================================
21437CASSCF UV, CD spectra and dipole moments
21438==========================================
21439-------------------
21440ABSORPTION SPECTRUM
21441-------------------
21442
21443Center of mass = ( -0.0006, -0.0021, -0.0000)
21444Nuclear contribution to the dipole moment = -1.795254, -1.043557, -0.000008 au
21445
21446Calculating the Dipole integrals ... done
21447Transforming integrals ... done
21448Calculating the Linear Momentum integrals ... done
21449Transforming integrals ... done
21450Calculating the Angular Momentum integrals ... done
21451Transforming integrals ... done
21452
21453------------------------------------------------------------------------------
21454 DIPOLE MOMENTS
21455------------------------------------------------------------------------------
21456 Root Block TX TY TZ |T|
21457 (Debye) (Debye) (Debye) (Debye)
21458------------------------------------------------------------------------------
21459 0 0 -0.06164 -0.02284 0.00338 0.06582
21460
21461--------------
21462CASSCF TIMINGS
21463--------------
21464
21465Total time ... 53.5 sec
21466Sum of individual times ... 53.3 sec ( 99.6%)
21467
21468Calculation of AO operators
21469 F(Core) operator ... 10.1 sec ( 18.8%)
21470 G(Act) operator ... 10.0 sec ( 18.7%)
21471 J(AO) operators ... 0.0 sec ( 0.0%)
21472Calculation of MO transformed quantities
21473 J(MO) operators ... 32.0 sec ( 59.8%)
21474 (pq|rs) integrals ... 0.0 sec ( 0.0%)
21475 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
21476Configuration interaction steps
21477 CI-setup phase ... 0.0 sec ( 0.0%)
21478 CI-solution phase ... 1.1 sec ( 2.1%)
21479 Generation of densities ... 0.0 sec ( 0.1%)
21480Orbital improvement steps
21481 Orbital gradient ... 0.0 sec ( 0.0%)
21482 O(1) converger ... 0.1 sec ( 0.1%)
21483Properties ... 0.0 sec ( 0.0%)
21484 SOC integral calculation ... 0.0 sec ( 0.0%)
21485 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
21486 SOC RMEs ... 0.0 sec ( 0.0%)
21487
21488Maximum memory used throughout the entire CASSCF-calculation: 113.5 MB
21489
21490------------------------- --------------------
21491FINAL SINGLE POINT ENERGY -529.225886128766
21492------------------------- --------------------
21493
21494
21495
21496 ************************************************************
21497 * Program running with 4 parallel MPI-processes *
21498 * working on a common directory *
21499 ************************************************************
21500------------------------------------------------------------------------------
21501 ORCA SCF GRADIENT CALCULATION
21502------------------------------------------------------------------------------
21503
21504Gradient of the Hartree-Fock SCF energy:
21505Hartree-Fock type ... CASSCF
21506Number of electrons in CAS ... 7
21507Number of orbitals in CAS ... 8
21508File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
21509Number of operators ... 1
21510Number of atoms ... 6
21511Basis set dimensions ... 159
21512Integral neglect threshold ... 1.0e-13
21513Integral primitive cutoff ... 1.0e-14
21514SHARK Integral package ... ON
21515
21516Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
21517HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
21518Two-Electron gradient (SHARK) ... done ( 6.4 sec)
21519
21520------------------
21521CARTESIAN GRADIENT
21522------------------
21523
21524 1 C : -0.001038921 0.000705981 0.000339966
21525 2 C : -0.002523012 -0.002342279 -0.000150319
21526 3 C : 0.002010444 0.001895038 0.000002892
21527 4 P : -0.003894069 -0.002662277 -0.000008133
21528 5 O : 0.005445558 0.002403537 -0.000184405
21529 6 - : 0.000000000 0.000000000 0.000000000
21530
21531Difference to translation invariance:
21532 : -0.0000000000 -0.0000000000 -0.0000000000
21533
21534Difference to rotation invariance:
21535 : -0.0000045573 0.0000096593 -0.0000126917
21536
21537Norm of the cartesian gradient ... 0.0088835529
21538RMS gradient ... 0.0020938735
21539MAX gradient ... 0.0054455576
21540
21541-------
21542TIMINGS
21543-------
21544
21545Total SCF gradient time ... 6.563 sec
21546
21547One electron gradient .... 0.018 sec ( 0.3%)
21548Two electron gradient .... 6.447 sec ( 98.2%)
21549
21550Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
21551------------------------------------------------------------------------------
21552 ORCA GEOMETRY RELAXATION STEP
21553------------------------------------------------------------------------------
21554
21555Reading the OPT-File ....done
21556Number of atoms .... 6
21557Number of degrees of freedom .... 18
21558Current Energy .... -529.225886129 Eh
21559Current gradient norm .... 0.008883553 Eh/bohr
21560# of structures/gradients available .... 25
21561# of structures/gradients to be used .... 10
21562First structure used .... 15
21563Maximum allowed component of the step .... 0.300
21564Making redundant internal coordinates ... done
21565Evaluating the coordinates ... done
21566Calculating the B-matrix .... done
21567Evaluating the initial hessian ... done
21568Transforming the gradients ....done
21569Building the approximate hessian ....(BFGS)done
21570Eigenvalues of the approximate hessian:
21571 -0.039491 0.147026 0.982992 5.535053 6.915235 8.852897
21572 12.088371 12.889409 19.205672 23.879773 32.504952 228.441981
21573 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
21574
21575computing the step ....done
21576
21577The length of the step is .... 0.029499
21578Storing new coordinates ....done
21579The predicted energy change is .... -0.000075254
21580Previously predicted energy change .... -0.000000123
21581Actually observed energy change .... 0.000072859
21582Ratio of predicted to observed change .... -590.843551191
21583
21584 .--------------------.
21585 ----------------------|Geometry convergence|-------------------------
21586 Item value Tolerance Converged
21587 ---------------------------------------------------------------------
21588 Energy change 0.0000728587 0.0000000100 NO
21589 RMS gradient 0.0020938735 0.0000080000 NO
21590 MAX gradient 0.0054455576 0.0000300000 NO
21591 RMS step 0.0069530183 0.0001000000 NO
21592 MAX step 0.0142828784 0.0002000000 NO
21593 -------------------------------------------------------------------------
21594
21595The optimization has not yet converged - more geometry cycles are needed
21596
21597
21598 *************************************************************
21599 * GEOMETRY OPTIMIZATION CYCLE 26 *
21600 *************************************************************
21601---------------------------------
21602CARTESIAN COORDINATES (ANGSTROEM)
21603---------------------------------
21604 C -1.630439 -0.951237 -0.000335
21605 C -0.526411 -0.306779 -0.000163
21606 C 0.562974 0.329054 0.000411
21607 P 1.971367 1.148941 -0.000087
21608 O -2.618447 -1.527080 0.000195
21609 - -0.001048 -0.037189 -0.006490
21610
21611----------------------------
21612CARTESIAN COORDINATES (A.U.)
21613----------------------------
21614 NO LB ZA FRAG MASS X Y Z
21615 0 C 6.0000 0 12.011 -3.081083 -1.797578 -0.000632
21616 1 C 6.0000 0 12.011 -0.994773 -0.579729 -0.000308
21617 2 C 6.0000 0 12.011 1.063867 0.621822 0.000777
21618 3 P 15.0000 0 30.974 3.725344 2.171184 -0.000164
21619 4 O 8.0000 0 15.999 -4.948147 -2.885764 0.000369
21620 5 - 0.0000 0 0.000 -0.001981 -0.070277 -0.012265
21621
21622--------------------------------
21623INTERNAL COORDINATES (ANGSTROEM)
21624--------------------------------
21625 C 0 0 0 0.000000000000 0.00000000 0.00000000
21626 C 1 0 0 1.278359340589 0.00000000 0.00000000
21627 C 2 1 0 1.261366316287 179.98138091 0.00000000
21628 P 3 2 1 1.629658112009 179.92179865 114.44525913
21629 O 1 2 3 1.143571469195 179.94846158 57.76439683
21630 - 2 1 5 0.590529717607 176.82966114 149.67328196
21631
21632---------------------------
21633INTERNAL COORDINATES (A.U.)
21634---------------------------
21635 C 0 0 0 0.000000000000 0.00000000 0.00000000
21636 C 1 0 0 2.415749054454 0.00000000 0.00000000
21637 C 2 1 0 2.383636892336 179.98138091 0.00000000
21638 P 3 2 1 3.079607523621 179.92179865 114.44525913
21639 O 1 2 3 2.161036891344 179.94846158 57.76439683
21640 - 2 1 5 1.115939440219 176.82966114 149.67328196
21641
21642
21643
21644 ************************************************************
21645 * Program running with 4 parallel MPI-processes *
21646 * working on a common directory *
21647 ************************************************************
21648------------------------------------------------------------------------------
21649 ___
21650 / \ - P O W E R E D B Y -
21651 / \
21652 | | | _ _ __ _____ __ __
21653 | | | | | | | / \ | _ \ | | / |
21654 \ \/ | | | | / \ | | | | | | / /
21655 / \ \ | |__| | / /\ \ | |_| | | |/ /
21656 | | | | __ | / /__\ \ | / | \
21657 | | | | | | | | __ | | \ | |\ \
21658 \ / | | | | | | | | | |\ \ | | \ \
21659 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
21660
21661 - O R C A' S B I G F R I E N D -
21662 &
21663 - I N T E G R A L F E E D E R -
21664
21665 v1 FN, 2020, v2 2021
21666------------------------------------------------------------------------------
21667
21668
21669Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
21670----------------------
21671SHARK INTEGRAL PACKAGE
21672----------------------
21673
21674Number of atoms ... 6
21675Number of basis functions ... 208
21676Number of shells ... 92
21677Maximum angular momentum ... 3
21678Integral batch strategy ... SHARK/LIBINT Hybrid
21679RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
21680Printlevel ... 1
21681Contraction scheme used ... PARTIAL GENERAL contraction
21682Coulomb Range Separation ... NOT USED
21683Exchange Range Separation ... NOT USED
21684Finite Nucleus Model ... NOT USED
21685Auxiliary Coulomb fitting basis ... NOT available
21686Auxiliary J/K fitting basis ... NOT available
21687Auxiliary Correlation fitting basis ... NOT available
21688Auxiliary 'external' fitting basis ... NOT available
21689Integral threshold ... 1.000000e-13
21690Primitive cut-off ... 1.000000e-14
21691Primitive pair pre-selection threshold ... 1.000000e-14
21692
21693Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
21694Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
21695Organizing shell pair data ... done ( 0.0 sec)
21696Shell pair information
21697Total number of shell pairs ... 4278
21698Shell pairs after pre-screening ... 3157
21699Total number of primitive shell pairs ... 5062
21700Primitive shell pairs kept ... 3650
21701 la=0 lb=0: 887 shell pairs
21702 la=1 lb=0: 893 shell pairs
21703 la=1 lb=1: 207 shell pairs
21704 la=2 lb=0: 507 shell pairs
21705 la=2 lb=1: 207 shell pairs
21706 la=2 lb=2: 62 shell pairs
21707 la=3 lb=0: 233 shell pairs
21708 la=3 lb=1: 93 shell pairs
21709 la=3 lb=2: 53 shell pairs
21710 la=3 lb=3: 15 shell pairs
21711
21712Calculating one electron integrals ... done ( 0.0 sec)
21713Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.174717996574 Eh
21714
21715SHARK setup successfully completed in 0.2 seconds
21716
21717Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
21718
21719
21720 ************************************************************
21721 * Program running with 4 parallel MPI-processes *
21722 * working on a common directory *
21723 ************************************************************
21724
21725Diagonalization of the overlap matrix:
21726Smallest eigenvalue ... 1.783e-05
21727Time for diagonalization ... 0.002 sec
21728Threshold for overlap eigenvalues ... 1.000e-08
21729Number of eigenvalues below threshold ... 0
21730Time for construction of square roots ... 0.001 sec
21731Total time needed ... 0.004 sec
21732
21733
21734
21735 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
21736
21737
21738
21739 ************************************************************
21740 * Program running with 4 parallel MPI-processes *
21741 * working on a common directory *
21742 ************************************************************
21743-------------------------------------------------------------------------------
21744 ORCA-CASSCF
21745-------------------------------------------------------------------------------
21746
21747Setting up the integral package ... done
21748Building the CAS space ... done (1016 configurations for Mult=2)
21749----------------
21750GENERAL CI SETUP
21751----------------
21752
21753Checking configurations ... done
21754Determining NSOMO,NDOMO and NVMO ... done
21755Building up the tree ... done
21756Building N-1 electron tree ... done
21757Building RI configuration space ... done
21758Analyzing the RI configuration space ... done
21759Determining NDOMO,NSOMO,NVMO for RI space ... done
21760Determination of address arrays ... done
21761Looking for max. no of open shells ... done
21762Setting up coupling coefficient container ... Memory for address arrays ... done
21763Make address arrays ... done
21764Memory for buffers ... done
21765Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
21766Trivial cases - DOMO's ... done ( 0.0 MB)
21767Number of open shells ... 1
21768domo->virtual excitations ... done ( 0.0 MB)
21769domo->somo excitations ... done ( 0.0 MB)
21770somo->virtual excitations ... done ( 0.0 MB)
21771somo->somo excitations ... done ( 0.0 MB)
21772Number of open shells ... 3
21773domo->virtual excitations ... done ( 0.0 MB)
21774domo->somo excitations ... done ( 0.0 MB)
21775somo->virtual excitations ... done ( 0.0 MB)
21776somo->somo excitations ... done ( 0.0 MB)
21777Number of open shells ... 5
21778domo->virtual excitations ... done ( 0.0 MB)
21779domo->somo excitations ... done ( 0.0 MB)
21780somo->virtual excitations ... done ( 0.0 MB)
21781somo->somo excitations ... done ( 0.0 MB)
21782Number of open shells ... 7
21783domo->virtual excitations ... done ( 0.1 MB)
21784domo->somo excitations ... done ( 0.1 MB)
21785somo->virtual excitations ... done ( 0.1 MB)
21786somo->somo excitations ... done ( 0.1 MB)
21787Coupling container construction done
21788done
21789Now recording sub-block dimensions ... done
21790Memory used for TGeneralCI arrays = 0.7 MB
21791 Original space = 0.0
21792 RI space = 0.0
21793 Address arrays = 0.1
21794 Coupling coeffs = 0.5
21795Multiplicity ... 2
21796# of electrons ... 7
21797# of orbitals ... 8
21798# of roots requested ... 1
21799Configuration space:
21800# of configurations ... 1016
21801# of CSF's ... 2352
21802# of rejected configurations ... 0
21803Min. # of SOMOs ... 1
21804Max. # of SOMOs ... 7
21805Max. # of DOMOs ... 3
21806Max. # of VMOs ... 4
21807RI Configuration space:
21808# of configurations ... 1016
21809# of CSF's ... 2352
21810# of rejected configurations ... 0
21811Min. # of SOMOs ... 0
21812Max. # of SOMOs ... 7
21813Max. # of DOMOs ... 3
21814Max. # of VMOs ... 4
21815(N-1) Electron Configuration space:
21816# of configurations ... 784
21817CSF dimensions:
21818 1 SOMOs give 1 CSFs
21819 3 SOMOs give 2 CSFs
21820 5 SOMOs give 5 CSFs
21821 7 SOMOs give 14 CSFs
21822
21823
21824SYSTEM-SPECIFIC SETTINGS:
21825Number of active electrons ... 7
21826Number of active orbitals ... 8
21827Total number of electrons ... 41
21828Total number of orbitals ... 159
21829
21830Determined orbital ranges:
21831 Internal 0 - 16 ( 17 orbitals)
21832 Active 17 - 24 ( 8 orbitals)
21833 External 25 - 158 ( 134 orbitals)
21834Number of rotation parameters ... 3486
21835
21836CI-STEP:
21837CI strategy ... General CI
21838Number of multiplicity blocks ... 1
21839BLOCK 1 WEIGHT= 1.0000
21840 Multiplicity ... 2
21841 #(Configurations) ... 1016
21842 #(CSFs) ... 2352
21843 #(Roots) ... 1
21844 ROOT=0 WEIGHT= 1.000000
21845
21846 PrintLevel ... 1
21847 N(GuessMat) ... 512
21848 MaxDim(CI) ... 10
21849 MaxIter(CI) ... 64
21850 Energy Tolerance CI ... 1.00e-08
21851 Residual Tolerance CI ... 1.00e-08
21852 Shift(CI) ... 1.00e-04
21853
21854INTEGRAL-TRANSFORMATION-STEP:
21855 Algorithm ... EXACT
21856
21857ORBITAL-IMPROVEMENT-STEP:
21858 Algorithm ... SuperCI(PT)
21859 Default Parametrization ... CAYLEY
21860 Act-Act rotations ... depends on algorithm used
21861
21862 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
21863 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
21864
21865 MaxRot ... 2.00e-01
21866 Max. no of vectors (DIIS) ... 15
21867 DThresh (cut-off) metric ... 1.00e-06
21868 Switch step at gradient ... 3.00e-02
21869 Switch step at iteration ... 50
21870 Switch step to ... SuperCI(PT)
21871
21872SCF-SETTINGS:
21873 Incremental ... on
21874 RIJCOSX approximation ... off
21875 RI-JK approximation ... off
21876 AO integral handling ... DIRECT
21877 Integral Neglect Thresh ... 1.00e-13
21878 Primitive cutoff TCut ... 1.00e-14
21879 Energy convergence tolerance ... 1.00e-07
21880 Orbital gradient convergence ... 1.00e-05
21881 Max. number of iterations ... 75
21882
21883
21884FINAL ORBITALS:
21885 Active Orbitals ... natural
21886 Internal Orbitals ... canonical
21887 External Orbitals ... canonical
21888
21889------------------
21890CAS-SCF ITERATIONS
21891------------------
21892
21893
21894MACRO-ITERATION 1:
21895 --- Inactive Energy E0 = -516.90371355 Eh
21896CI-ITERATION 0:
21897 -529.219156195 0.026878344711 ( 0.00)
21898CI-ITERATION 1:
21899 -529.224844598 0.000185913905 ( 0.00)
21900CI-ITERATION 2:
21901 -529.224885242 0.000003035643 ( 0.00)
21902CI-ITERATION 3:
21903 -529.224885884 0.000000033356 ( 0.00)
21904CI-ITERATION 4:
21905 -529.224885891 0.000000000216 ( 0.00)
21906 CI-PROBLEM SOLVED
21907 DENSITIES MADE
21908
21909 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
21910
21911BLOCK 1 MULT= 2 NROOTS= 1
21912ROOT 0: E= -529.2248858909 Eh
21913 0.97337 [ 0]: 22210000
21914 0.00892 [ 24]: 22012000
21915 0.00800 [ 70]: 21111100
21916 0.00441 [ 634]: 02210020
21917 0.00334 [ 148]: 20210200
21918
21919 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
21920
21921 E(CAS)= -529.224885891 Eh DE= 0.000000e+00
21922 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.712
21923 N(occ)= 1.99067 1.98291 1.97298 1.00000 0.02660 0.01546 0.00933 0.00204
21924 ||g|| = 2.651649e-01 Max(G)= -1.351992e-01 Rot=23,0
21925 --- Orbital Update [SuperCI(PT)]
21926 --- Canonicalize Internal Space
21927 --- Canonicalize External Space
21928 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.017310714 Max(X)(23,12) = -0.005089166
21929 --- SFit(Active Orbitals)
21930
21931MACRO-ITERATION 2:
21932 --- Inactive Energy E0 = -516.89500191 Eh
21933CI-ITERATION 0:
21934 -529.220116061 0.026943434371 ( 0.00)
21935CI-ITERATION 1:
21936 -529.225816647 0.000186082877 ( 0.00)
21937CI-ITERATION 2:
21938 -529.225857328 0.000003036700 ( 0.00)
21939CI-ITERATION 3:
21940 -529.225857970 0.000000033336 ( 0.00)
21941CI-ITERATION 4:
21942 -529.225857977 0.000000000216 ( 0.00)
21943 CI-PROBLEM SOLVED
21944 DENSITIES MADE
21945 E(CAS)= -529.225857977 Eh DE= -9.720862e-04
21946 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.713
21947 N(occ)= 1.99067 1.98291 1.97297 1.00000 0.02661 0.01546 0.00933 0.00205
21948 ||g|| = 3.911376e-02 Max(G)= 9.281023e-03 Rot=121,12
21949 --- Orbital Update [SuperCI(PT)]
21950 --- Canonicalize Internal Space
21951 --- Canonicalize External Space
21952 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006814740 Max(X)(17,16) = -0.003110189
21953 --- SFit(Active Orbitals)
21954
21955MACRO-ITERATION 3:
21956 --- Inactive Energy E0 = -516.89929493 Eh
21957CI-ITERATION 0:
21958 -529.220171532 0.026947133740 ( 0.00)
21959CI-ITERATION 1:
21960 -529.225872658 0.000186193871 ( 0.00)
21961CI-ITERATION 2:
21962 -529.225913375 0.000003041760 ( 0.00)
21963CI-ITERATION 3:
21964 -529.225914018 0.000000033404 ( 0.00)
21965CI-ITERATION 4:
21966 -529.225914025 0.000000000216 ( 0.00)
21967 CI-PROBLEM SOLVED
21968 DENSITIES MADE
21969 E(CAS)= -529.225914025 Eh DE= -5.604829e-05
21970 --- Energy gap subspaces: Ext-Act = -1.819 Act-Int = -0.713
21971 N(occ)= 1.99066 1.98290 1.97296 1.00000 0.02663 0.01547 0.00934 0.00205
21972 ||g|| = 1.307094e-02 Max(G)= -3.977406e-03 Rot=23,12
21973 --- Orbital Update [SuperCI(PT)]
21974 --- Canonicalize Internal Space
21975 --- Canonicalize External Space
21976 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003739811 Max(X)(20,15) = -0.001395287
21977 --- SFit(Active Orbitals)
21978
21979MACRO-ITERATION 4:
21980 --- Inactive Energy E0 = -516.90172291 Eh
21981CI-ITERATION 0:
21982 -529.220190622 0.026951494338 ( 0.00)
21983CI-ITERATION 1:
21984 -529.225893148 0.000186312136 ( 0.00)
21985CI-ITERATION 2:
21986 -529.225933910 0.000003047819 ( 0.00)
21987CI-ITERATION 3:
21988 -529.225934555 0.000000033490 ( 0.00)
21989CI-ITERATION 4:
21990 -529.225934562 0.000000000217 ( 0.00)
21991 CI-PROBLEM SOLVED
21992 DENSITIES MADE
21993 E(CAS)= -529.225934562 Eh DE= -2.053707e-05
21994 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.713
21995 N(occ)= 1.99066 1.98289 1.97294 1.00000 0.02664 0.01547 0.00934 0.00205
21996 ||g|| = 7.462474e-03 Max(G)= -1.980554e-03 Rot=23,12
21997 --- Orbital Update [SuperCI(PT)]
21998 --- Canonicalize Internal Space
21999 --- Canonicalize External Space
22000 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002781217 Max(X)(17,16) = -0.001270420
22001 --- SFit(Active Orbitals)
22002
22003MACRO-ITERATION 5:
22004 --- Inactive Energy E0 = -516.90426224 Eh
22005CI-ITERATION 0:
22006 -529.220199861 0.026953183512 ( 0.00)
22007CI-ITERATION 1:
22008 -529.225903465 0.000186394327 ( 0.00)
22009CI-ITERATION 2:
22010 -529.225944270 0.000003053680 ( 0.00)
22011CI-ITERATION 3:
22012 -529.225944916 0.000000033572 ( 0.00)
22013CI-ITERATION 4:
22014 -529.225944923 0.000000000217 ( 0.00)
22015 CI-PROBLEM SOLVED
22016 DENSITIES MADE
22017 E(CAS)= -529.225944923 Eh DE= -1.036072e-05
22018 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.713
22019 N(occ)= 1.99065 1.98289 1.97292 1.00000 0.02667 0.01548 0.00935 0.00205
22020 ||g|| = 2.931775e-03 Max(G)= -7.441626e-04 Rot=24,16
22021 --- Orbital Update [SuperCI(PT)]
22022 --- Canonicalize Internal Space
22023 --- Canonicalize External Space
22024 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002135692 Max(X)(17,16) = -0.000917732
22025 --- SFit(Active Orbitals)
22026
22027MACRO-ITERATION 6:
22028 --- Inactive Energy E0 = -516.90553015 Eh
22029CI-ITERATION 0:
22030 -529.220201861 0.026952333784 ( 0.00)
22031CI-ITERATION 1:
22032 -529.225905672 0.000186407349 ( 0.00)
22033CI-ITERATION 2:
22034 -529.225946489 0.000003055869 ( 0.00)
22035CI-ITERATION 3:
22036 -529.225947136 0.000000033606 ( 0.00)
22037CI-ITERATION 4:
22038 -529.225947143 0.000000000217 ( 0.00)
22039 CI-PROBLEM SOLVED
22040 DENSITIES MADE
22041 E(CAS)= -529.225947143 Eh DE= -2.219936e-06
22042 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.713
22043 N(occ)= 1.99065 1.98288 1.97291 1.00000 0.02668 0.01548 0.00935 0.00205
22044 ||g|| = 1.532517e-03 Max(G)= 3.261010e-04 Rot=23,16
22045 --- Orbital Update [SuperCI(PT)]
22046 --- Canonicalize Internal Space
22047 --- Canonicalize External Space
22048 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002217522 Max(X)(26,23) = -0.000947489
22049 --- SFit(Active Orbitals)
22050
22051MACRO-ITERATION 7:
22052 --- Inactive Energy E0 = -516.90544106 Eh
22053CI-ITERATION 0:
22054 -529.220201512 0.026952387073 ( 0.00)
22055CI-ITERATION 1:
22056 -529.225905282 0.000186411876 ( 0.00)
22057CI-ITERATION 2:
22058 -529.225946100 0.000003055800 ( 0.00)
22059CI-ITERATION 3:
22060 -529.225946747 0.000000033605 ( 0.00)
22061CI-ITERATION 4:
22062 -529.225946754 0.000000000217 ( 0.00)
22063 CI-PROBLEM SOLVED
22064 DENSITIES MADE
22065 E(CAS)= -529.225946754 Eh DE= 3.888581e-07
22066 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.713
22067 N(occ)= 1.99065 1.98288 1.97291 1.00000 0.02668 0.01548 0.00935 0.00205
22068 ||g|| = 1.908677e-03 Max(G)= 4.639816e-04 Rot=24,12
22069 --- Orbital Update [SuperCI(PT)]
22070 --- Canonicalize Internal Space
22071 --- Canonicalize External Space
22072 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002105859 Max(X)(17,16) = -0.000875082
22073 --- SFit(Active Orbitals)
22074
22075MACRO-ITERATION 8:
22076 --- Inactive Energy E0 = -516.90567958 Eh
22077CI-ITERATION 0:
22078 -529.220200560 0.026952543600 ( 0.00)
22079CI-ITERATION 1:
22080 -529.225904228 0.000186413008 ( 0.00)
22081CI-ITERATION 2:
22082 -529.225945047 0.000003055633 ( 0.00)
22083CI-ITERATION 3:
22084 -529.225945694 0.000000033600 ( 0.00)
22085CI-ITERATION 4:
22086 -529.225945701 0.000000000217 ( 0.00)
22087 CI-PROBLEM SOLVED
22088 DENSITIES MADE
22089 E(CAS)= -529.225945701 Eh DE= 1.053478e-06
22090 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.713
22091 N(occ)= 1.99064 1.98289 1.97292 1.00000 0.02667 0.01548 0.00936 0.00205
22092 ||g|| = 2.181217e-03 Max(G)= -5.643232e-04 Rot=24,16
22093 --- Orbital Update [SuperCI(PT)]
22094 --- Canonicalize Internal Space
22095 --- Canonicalize External Space
22096 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001425358 Max(X)(20,15) = -0.000587058
22097 --- SFit(Active Orbitals)
22098
22099MACRO-ITERATION 9:
22100 --- Inactive Energy E0 = -516.90602478 Eh
22101CI-ITERATION 0:
22102 -529.220201030 0.026952336087 ( 0.00)
22103CI-ITERATION 1:
22104 -529.225904731 0.000186407177 ( 0.00)
22105CI-ITERATION 2:
22106 -529.225945550 0.000003055951 ( 0.00)
22107CI-ITERATION 3:
22108 -529.225946197 0.000000033608 ( 0.00)
22109CI-ITERATION 4:
22110 -529.225946204 0.000000000217 ( 0.00)
22111 CI-PROBLEM SOLVED
22112 DENSITIES MADE
22113 E(CAS)= -529.225946204 Eh DE= -5.030309e-07
22114 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.713
22115 N(occ)= 1.99065 1.98288 1.97291 1.00000 0.02668 0.01548 0.00935 0.00205
22116 ||g|| = 1.488911e-03 Max(G)= -3.502791e-04 Rot=26,14
22117 --- Orbital Update [SuperCI(PT)]
22118 --- Canonicalize Internal Space
22119 --- Canonicalize External Space
22120 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000900625 Max(X)(20,15) = -0.000341524
22121 --- SFit(Active Orbitals)
22122
22123MACRO-ITERATION 10:
22124 --- Inactive Energy E0 = -516.90604961 Eh
22125CI-ITERATION 0:
22126 -529.220201520 0.026952406249 ( 0.00)
22127CI-ITERATION 1:
22128 -529.225905464 0.000186385522 ( 0.00)
22129CI-ITERATION 2:
22130 -529.225946280 0.000003055960 ( 0.00)
22131CI-ITERATION 3:
22132 -529.225946928 0.000000033608 ( 0.00)
22133CI-ITERATION 4:
22134 -529.225946935 0.000000000217 ( 0.00)
22135 CI-PROBLEM SOLVED
22136 DENSITIES MADE
22137 E(CAS)= -529.225946935 Eh DE= -7.309450e-07
22138 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.713
22139 N(occ)= 1.99065 1.98288 1.97290 1.00000 0.02669 0.01548 0.00935 0.00205
22140 ||g|| = 9.805706e-04 Max(G)= 3.622332e-04 Rot=24,12
22141 --- Orbital Update [SuperCI(PT)]
22142 --- Canonicalize Internal Space
22143 --- Canonicalize External Space
22144 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000671635 Max(X)(18,13) = -0.000255251
22145 --- SFit(Active Orbitals)
22146
22147MACRO-ITERATION 11:
22148 --- Inactive Energy E0 = -516.90592558 Eh
22149CI-ITERATION 0:
22150 -529.220201623 0.026952153044 ( 0.00)
22151CI-ITERATION 1:
22152 -529.225905673 0.000186381083 ( 0.00)
22153CI-ITERATION 2:
22154 -529.225946489 0.000003056068 ( 0.00)
22155CI-ITERATION 3:
22156 -529.225947136 0.000000033611 ( 0.00)
22157CI-ITERATION 4:
22158 -529.225947143 0.000000000217 ( 0.00)
22159 CI-PROBLEM SOLVED
22160 DENSITIES MADE
22161 E(CAS)= -529.225947143 Eh DE= -2.083552e-07
22162 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.713
22163 N(occ)= 1.99065 1.98288 1.97289 1.00000 0.02670 0.01548 0.00935 0.00205
22164 ||g|| = 5.227487e-04 Max(G)= -1.171492e-04 Rot=21,14
22165 --- Orbital Update [SuperCI(PT)]
22166 --- Canonicalize Internal Space
22167 --- Canonicalize External Space
22168 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000630166 Max(X)(18,13) = -0.000294005
22169 --- SFit(Active Orbitals)
22170
22171MACRO-ITERATION 12:
22172 --- Inactive Energy E0 = -516.90589160 Eh
22173CI-ITERATION 0:
22174 -529.220201650 0.026952057009 ( 0.00)
22175CI-ITERATION 1:
22176 -529.225905712 0.000186379913 ( 0.00)
22177CI-ITERATION 2:
22178 -529.225946528 0.000003056088 ( 0.00)
22179CI-ITERATION 3:
22180 -529.225947175 0.000000033612 ( 0.00)
22181CI-ITERATION 4:
22182 -529.225947182 0.000000000217 ( 0.00)
22183 CI-PROBLEM SOLVED
22184 DENSITIES MADE
22185 E(CAS)= -529.225947182 Eh DE= -3.905700e-08
22186 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.713
22187 N(occ)= 1.99065 1.98288 1.97289 1.00000 0.02670 0.01548 0.00935 0.00205
22188 ||g|| = 4.054984e-04 Max(G)= -1.060470e-04 Rot=21,14
22189 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
22190 --- FINALIZING ORBITALS ---
22191 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
22192 --- Forming Natural Orbitals
22193 --- Canonicalize Internal Space
22194 --- Canonicalize External Space
22195
22196MACRO-ITERATION 13:
22197 --- Inactive Energy E0 = -516.90589160 Eh
22198 --- All densities will be recomputed
22199CI-ITERATION 0:
22200 -529.220201998 0.026948847354 ( 0.00)
22201CI-ITERATION 1:
22202 -529.225905632 0.000186772801 ( 0.00)
22203CI-ITERATION 2:
22204 -529.225946527 0.000003060005 ( 0.00)
22205CI-ITERATION 3:
22206 -529.225947175 0.000000033697 ( 0.00)
22207CI-ITERATION 4:
22208 -529.225947182 0.000000000218 ( 0.00)
22209 CI-PROBLEM SOLVED
22210 DENSITIES MADE
22211 E(CAS)= -529.225947182 Eh DE= -5.684342e-13
22212 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.713
22213 N(occ)= 1.99065 1.98290 1.97290 1.00000 0.02668 0.01547 0.00935 0.00205
22214 ||g|| = 4.054945e-04 Max(G)= 1.060590e-04 Rot=21,14
22215 --- Number of divergent steps = 2
22216--------------
22217CASSCF RESULTS
22218--------------
22219
22220Final CASSCF energy : -529.225947182 Eh -14400.9702 eV
22221
22222
22223---------------------------------------------
22224CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
22225---------------------------------------------
22226
22227ROOT 0: E= -529.2259471821 Eh
22228 0.97334 [ 0]: 22210000
22229 0.00896 [ 24]: 22012000
22230 0.00802 [ 70]: 21111100
22231 0.00442 [ 634]: 02210020
22232 0.00334 [ 148]: 20210200
22233
22234
22235--------------
22236DENSITY MATRIX
22237--------------
22238
22239 0 1 2 3 4 5
22240 0 1.990653 -0.000000 -0.000000 0.000000 0.000000 0.000000
22241 1 -0.000000 1.982899 -0.000000 0.000000 0.000000 0.000000
22242 2 -0.000000 -0.000000 1.972902 0.000000 -0.000000 -0.000000
22243 3 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
22244 4 0.000000 0.000000 -0.000000 0.000000 0.026681 0.000000
22245 5 0.000000 0.000000 -0.000000 0.000000 0.000000 0.015469
22246 6 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
22247 7 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
22248 6 7
22249 0 -0.000000 -0.000000
22250 1 0.000000 -0.000000
22251 2 -0.000000 0.000000
22252 3 -0.000000 0.000000
22253 4 -0.000000 -0.000000
22254 5 0.000000 -0.000000
22255 6 0.009348 0.000000
22256 7 0.000000 0.002048
22257Trace of the electron density: 7.000000
22258Extracting Spin-Density from 2-RDM (MULT=2) ... done
22259
22260-------------------
22261SPIN-DENSITY MATRIX
22262-------------------
22263
22264 0 1 2 3 4 5
22265 0 0.000195 -0.000004 -0.000000 -0.000022 -0.000002 0.000237
22266 1 -0.000004 -0.000003 -0.000000 0.000010 0.000000 -0.000046
22267 2 -0.000000 -0.000000 -0.000001 0.000000 0.000048 0.000000
22268 3 -0.000022 0.000010 0.000000 0.999610 -0.000000 -0.000019
22269 4 -0.000002 0.000000 0.000048 -0.000000 0.000001 0.000000
22270 5 0.000237 -0.000046 0.000000 -0.000019 0.000000 0.000003
22271 6 -0.014868 0.000349 -0.000000 -0.000011 0.000000 -0.000001
22272 7 -0.000010 -0.000248 -0.000000 0.000000 -0.000000 -0.000000
22273 6 7
22274 0 -0.014868 -0.000010
22275 1 0.000349 -0.000248
22276 2 -0.000000 -0.000000
22277 3 -0.000011 0.000000
22278 4 0.000000 -0.000000
22279 5 -0.000001 -0.000000
22280 6 0.000195 -0.000001
22281 7 -0.000001 0.000000
22282Trace of the spin density: 1.000000
22283
22284-----------------
22285ENERGY COMPONENTS
22286-----------------
22287
22288One electron energy : -1016.967949249 Eh -27673.1048 eV
22289Two electron energy : 341.567284070 Eh 9294.5183 eV
22290Nuclear repulsion energy : 146.174717997 Eh 3977.6163 eV
22291 ----------------
22292 -529.225947182
22293
22294Kinetic energy : 529.183030879 Eh 14399.8023 eV
22295Potential energy : -1058.408978061 Eh -28800.7725 eV
22296Virial ratio : -2.000081099
22297 ----------------
22298 -529.225947182
22299
22300Core energy : -516.905891598 Eh -14065.7244 eV
22301
22302
22303----------------------------
22304LOEWDIN REDUCED ACTIVE MOs
22305----------------------------
22306
22307 12 13 14 15 16 17
22308 -0.67149 -0.66555 -0.51668 -0.46537 -0.33555 -0.73730
22309 2.00000 2.00000 2.00000 2.00000 2.00000 1.99065
22310 -------- -------- -------- -------- -------- --------
22311 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
22312 0 C py 0.0 0.0 9.6 0.0 8.1 0.0
22313 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
22314 1 C pz 0.0 5.7 0.0 36.4 0.0 0.0
22315 1 C px 0.3 0.0 10.6 0.0 2.5 1.7
22316 1 C py 0.1 0.0 31.0 0.0 7.5 0.6
22317 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
22318 2 C pz 0.0 1.2 0.0 34.4 0.0 0.0
22319 2 C px 6.7 0.0 7.7 0.0 2.6 23.1
22320 2 C py 2.3 0.0 22.7 0.0 7.6 7.9
22321 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
22322 3 P s 73.8 0.0 0.0 0.0 0.0 1.4
22323 3 P px 10.1 0.0 1.7 0.0 13.6 29.7
22324 3 P py 3.4 0.0 4.9 0.0 40.2 10.0
22325 4 O pz 0.0 56.7 0.0 9.7 0.0 0.0
22326
22327 18 19 20 21 22 23
22328 -1.04860 -0.61363 -0.18083 0.52717 1.06551 0.79922
22329 1.98290 1.97290 1.00000 0.02668 0.01547 0.00935
22330 -------- -------- -------- -------- -------- --------
22331 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
22332 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
22333 0 C py 5.8 11.2 0.0 22.3 3.9 0.0
22334 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
22335 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
22336 1 C pz 0.0 0.0 8.6 0.0 0.0 0.0
22337 2 C s 0.0 0.0 0.0 0.0 0.0 19.8
22338 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
22339 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
22340 2 C py 0.0 0.4 0.0 1.0 0.0 7.3
22341 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
22342 3 P pz 0.0 0.0 66.0 0.0 0.0 0.0
22343 3 P px 0.0 0.2 0.0 0.9 0.0 24.3
22344 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
22345 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
22346 4 O px 45.1 17.7 0.0 11.4 31.2 0.0
22347 4 O py 15.3 52.2 0.0 33.4 10.6 0.0
22348
22349 24 25 26 27 28 29
22350 1.87771 0.05980 0.15996 0.22552 0.27470 0.29642
22351 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
22352 -------- -------- -------- -------- -------- --------
22353 0 C s 4.2 0.0 0.0 12.8 4.2 0.0
22354 0 C pz 0.0 20.3 0.0 0.0 0.0 22.7
22355 0 C px 5.9 0.0 0.0 2.7 19.0 0.0
22356 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
22357 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
22358 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
22359 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
22360 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
22361 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
22362 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
22363 2 C pz 0.0 21.4 0.0 0.0 0.0 4.5
22364 2 C px 0.1 0.0 6.7 9.1 0.2 0.0
22365 2 C py 0.0 0.0 19.6 3.1 0.1 0.0
22366 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
22367 3 P s 0.0 0.0 0.0 9.5 11.2 0.0
22368 3 P pz 0.0 18.6 0.0 0.0 0.0 11.0
22369 3 P px 0.0 0.0 7.2 18.5 15.7 0.0
22370 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
22371 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.3
22372 3 P dx2y2 0.0 0.0 16.4 0.6 0.5 0.0
22373 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
22374 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
22375 4 O px 5.9 0.0 0.3 3.6 7.0 0.0
22376 4 O dx2y2 10.6 0.0 0.1 0.0 0.0 0.0
22377 4 O dxy 33.2 0.0 0.0 0.0 0.0 0.0
22378 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
22379
22380
22381-------------------------------------------------------------
22382 Forming the transition density ... done in 0.000396 sec
22383-------------------------------------------------------------
22384
22385
22386
22387==========================================
22388CASSCF UV, CD spectra and dipole moments
22389==========================================
22390-------------------
22391ABSORPTION SPECTRUM
22392-------------------
22393
22394Center of mass = ( 0.0006, -0.0001, -0.0000)
22395Nuclear contribution to the dipole moment = -1.799869, -1.049180, 0.000074 au
22396
22397Calculating the Dipole integrals ... done
22398Transforming integrals ... done
22399Calculating the Linear Momentum integrals ... done
22400Transforming integrals ... done
22401Calculating the Angular Momentum integrals ... done
22402Transforming integrals ... done
22403
22404------------------------------------------------------------------------------
22405 DIPOLE MOMENTS
22406------------------------------------------------------------------------------
22407 Root Block TX TY TZ |T|
22408 (Debye) (Debye) (Debye) (Debye)
22409------------------------------------------------------------------------------
22410 0 0 -0.11779 -0.07051 -0.00101 0.13728
22411
22412--------------
22413CASSCF TIMINGS
22414--------------
22415
22416Total time ... 53.2 sec
22417Sum of individual times ... 53.0 sec ( 99.6%)
22418
22419Calculation of AO operators
22420 F(Core) operator ... 10.1 sec ( 18.9%)
22421 G(Act) operator ... 10.0 sec ( 18.7%)
22422 J(AO) operators ... 0.0 sec ( 0.0%)
22423Calculation of MO transformed quantities
22424 J(MO) operators ... 31.7 sec ( 59.6%)
22425 (pq|rs) integrals ... 0.0 sec ( 0.0%)
22426 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
22427Configuration interaction steps
22428 CI-setup phase ... 0.0 sec ( 0.0%)
22429 CI-solution phase ... 1.1 sec ( 2.1%)
22430 Generation of densities ... 0.0 sec ( 0.1%)
22431Orbital improvement steps
22432 Orbital gradient ... 0.0 sec ( 0.0%)
22433 O(1) converger ... 0.1 sec ( 0.1%)
22434Properties ... 0.0 sec ( 0.0%)
22435 SOC integral calculation ... 0.0 sec ( 0.0%)
22436 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
22437 SOC RMEs ... 0.0 sec ( 0.0%)
22438
22439Maximum memory used throughout the entire CASSCF-calculation: 113.5 MB
22440
22441------------------------- --------------------
22442FINAL SINGLE POINT ENERGY -529.225947182131
22443------------------------- --------------------
22444
22445
22446
22447 ************************************************************
22448 * Program running with 4 parallel MPI-processes *
22449 * working on a common directory *
22450 ************************************************************
22451------------------------------------------------------------------------------
22452 ORCA SCF GRADIENT CALCULATION
22453------------------------------------------------------------------------------
22454
22455Gradient of the Hartree-Fock SCF energy:
22456Hartree-Fock type ... CASSCF
22457Number of electrons in CAS ... 7
22458Number of orbitals in CAS ... 8
22459File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
22460Number of operators ... 1
22461Number of atoms ... 6
22462Basis set dimensions ... 159
22463Integral neglect threshold ... 1.0e-13
22464Integral primitive cutoff ... 1.0e-14
22465SHARK Integral package ... ON
22466
22467Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
22468HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
22469Two-Electron gradient (SHARK) ... done ( 6.4 sec)
22470
22471------------------
22472CARTESIAN GRADIENT
22473------------------
22474
22475 1 C : 0.000127710 -0.000016672 -0.000061480
22476 2 C : -0.002314613 -0.001387198 0.000027571
22477 3 C : -0.001596145 -0.000767429 0.000041604
22478 4 P : 0.001865534 0.000999675 -0.000041021
22479 5 O : 0.001917514 0.001171624 0.000033326
22480 6 - : 0.000000000 0.000000000 0.000000000
22481
22482Difference to translation invariance:
22483 : -0.0000000000 -0.0000000000 0.0000000000
22484
22485Difference to rotation invariance:
22486 : -0.0000649443 0.0001112554 -0.0000950518
22487
22488Norm of the cartesian gradient ... 0.0044691335
22489RMS gradient ... 0.0010533849
22490MAX gradient ... 0.0023146125
22491
22492-------
22493TIMINGS
22494-------
22495
22496Total SCF gradient time ... 6.527 sec
22497
22498One electron gradient .... 0.017 sec ( 0.3%)
22499Two electron gradient .... 6.408 sec ( 98.2%)
22500
22501Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
22502------------------------------------------------------------------------------
22503 ORCA GEOMETRY RELAXATION STEP
22504------------------------------------------------------------------------------
22505
22506Reading the OPT-File ....done
22507Number of atoms .... 6
22508Number of degrees of freedom .... 18
22509Current Energy .... -529.225947182 Eh
22510Current gradient norm .... 0.004469134 Eh/bohr
22511# of structures/gradients available .... 26
22512# of structures/gradients to be used .... 10
22513First structure used .... 16
22514Maximum allowed component of the step .... 0.300
22515Making redundant internal coordinates ... done
22516Evaluating the coordinates ... done
22517Calculating the B-matrix .... done
22518Evaluating the initial hessian ... done
22519Transforming the gradients ....done
22520Building the approximate hessian ....(BFGS)done
22521Eigenvalues of the approximate hessian:
22522 0.053760 0.265081 1.063764 2.230039 6.881896 8.118653
22523 11.927966 12.761786 18.610098 23.838799 29.297161 198.982379
22524 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
22525
22526computing the step ....done
22527
22528The length of the step is .... 0.031505
22529Storing new coordinates ....done
22530The predicted energy change is .... -0.000036882
22531Previously predicted energy change .... -0.000075254
22532Actually observed energy change .... -0.000061053
22533Ratio of predicted to observed change .... 0.811292014
22534
22535 .--------------------.
22536 ----------------------|Geometry convergence|-------------------------
22537 Item value Tolerance Converged
22538 ---------------------------------------------------------------------
22539 Energy change -0.0000610534 0.0000000100 NO
22540 RMS gradient 0.0010533849 0.0000080000 NO
22541 MAX gradient 0.0023146125 0.0000300000 NO
22542 RMS step 0.0074258277 0.0001000000 NO
22543 MAX step 0.0148113807 0.0002000000 NO
22544 -------------------------------------------------------------------------
22545
22546The optimization has not yet converged - more geometry cycles are needed
22547
22548
22549 *************************************************************
22550 * GEOMETRY OPTIMIZATION CYCLE 27 *
22551 *************************************************************
22552---------------------------------
22553CARTESIAN COORDINATES (ANGSTROEM)
22554---------------------------------
22555 C -1.630913 -0.952125 0.000372
22556 C -0.518874 -0.310174 0.000778
22557 C 0.570549 0.326582 -0.000508
22558 P 1.967261 1.151815 -0.000052
22559 O -2.625416 -1.525227 -0.000485
22560 - 0.006790 -0.039154 -0.006454
22561
22562----------------------------
22563CARTESIAN COORDINATES (A.U.)
22564----------------------------
22565 NO LB ZA FRAG MASS X Y Z
22566 0 C 6.0000 0 12.011 -3.081979 -1.799256 0.000704
22567 1 C 6.0000 0 12.011 -0.980530 -0.586143 0.001471
22568 2 C 6.0000 0 12.011 1.078181 0.617150 -0.000960
22569 3 P 15.0000 0 30.974 3.717585 2.176614 -0.000098
22570 4 O 8.0000 0 15.999 -4.961318 -2.882261 -0.000917
22571 5 - 0.0000 0 0.000 0.012830 -0.073991 -0.012197
22572
22573--------------------------------
22574INTERNAL COORDINATES (ANGSTROEM)
22575--------------------------------
22576 C 0 0 0 0.000000000000 0.00000000 0.00000000
22577 C 1 0 0 1.284030108014 0.00000000 0.00000000
22578 C 2 1 0 1.261864103788 179.68159212 0.00000000
22579 P 3 2 1 1.622287051122 179.71947292 29.30666161
22580 O 1 2 3 1.147816287223 179.95021460 15.82750545
22581 - 2 1 5 0.591460795126 177.18455538 224.52896158
22582
22583---------------------------
22584INTERNAL COORDINATES (A.U.)
22585---------------------------
22586 C 0 0 0 0.000000000000 0.00000000 0.00000000
22587 C 1 0 0 2.426465251856 0.00000000 0.00000000
22588 C 2 1 0 2.384577574385 179.68159212 0.00000000
22589 P 3 2 1 3.065678237228 179.71947292 29.30666161
22590 O 1 2 3 2.169058434907 179.95021460 15.82750545
22591 - 2 1 5 1.117698921739 177.18455538 224.52896158
22592
22593
22594
22595 ************************************************************
22596 * Program running with 4 parallel MPI-processes *
22597 * working on a common directory *
22598 ************************************************************
22599------------------------------------------------------------------------------
22600 ___
22601 / \ - P O W E R E D B Y -
22602 / \
22603 | | | _ _ __ _____ __ __
22604 | | | | | | | / \ | _ \ | | / |
22605 \ \/ | | | | / \ | | | | | | / /
22606 / \ \ | |__| | / /\ \ | |_| | | |/ /
22607 | | | | __ | / /__\ \ | / | \
22608 | | | | | | | | __ | | \ | |\ \
22609 \ / | | | | | | | | | |\ \ | | \ \
22610 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
22611
22612 - O R C A' S B I G F R I E N D -
22613 &
22614 - I N T E G R A L F E E D E R -
22615
22616 v1 FN, 2020, v2 2021
22617------------------------------------------------------------------------------
22618
22619
22620Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
22621----------------------
22622SHARK INTEGRAL PACKAGE
22623----------------------
22624
22625Number of atoms ... 6
22626Number of basis functions ... 208
22627Number of shells ... 92
22628Maximum angular momentum ... 3
22629Integral batch strategy ... SHARK/LIBINT Hybrid
22630RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
22631Printlevel ... 1
22632Contraction scheme used ... PARTIAL GENERAL contraction
22633Coulomb Range Separation ... NOT USED
22634Exchange Range Separation ... NOT USED
22635Finite Nucleus Model ... NOT USED
22636Auxiliary Coulomb fitting basis ... NOT available
22637Auxiliary J/K fitting basis ... NOT available
22638Auxiliary Correlation fitting basis ... NOT available
22639Auxiliary 'external' fitting basis ... NOT available
22640Integral threshold ... 1.000000e-13
22641Primitive cut-off ... 1.000000e-14
22642Primitive pair pre-selection threshold ... 1.000000e-14
22643
22644Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
22645Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
22646Organizing shell pair data ... done ( 0.0 sec)
22647Shell pair information
22648Total number of shell pairs ... 4278
22649Shell pairs after pre-screening ... 3159
22650Total number of primitive shell pairs ... 5062
22651Primitive shell pairs kept ... 3652
22652 la=0 lb=0: 888 shell pairs
22653 la=1 lb=0: 893 shell pairs
22654 la=1 lb=1: 207 shell pairs
22655 la=2 lb=0: 508 shell pairs
22656 la=2 lb=1: 207 shell pairs
22657 la=2 lb=2: 62 shell pairs
22658 la=3 lb=0: 233 shell pairs
22659 la=3 lb=1: 93 shell pairs
22660 la=3 lb=2: 53 shell pairs
22661 la=3 lb=3: 15 shell pairs
22662
22663Calculating one electron integrals ... done ( 0.0 sec)
22664Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.109248820746 Eh
22665
22666SHARK setup successfully completed in 0.2 seconds
22667
22668Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
22669
22670
22671 ************************************************************
22672 * Program running with 4 parallel MPI-processes *
22673 * working on a common directory *
22674 ************************************************************
22675
22676Diagonalization of the overlap matrix:
22677Smallest eigenvalue ... 1.797e-05
22678Time for diagonalization ... 0.003 sec
22679Threshold for overlap eigenvalues ... 1.000e-08
22680Number of eigenvalues below threshold ... 0
22681Time for construction of square roots ... 0.001 sec
22682Total time needed ... 0.004 sec
22683
22684
22685
22686 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
22687
22688
22689
22690 ************************************************************
22691 * Program running with 4 parallel MPI-processes *
22692 * working on a common directory *
22693 ************************************************************
22694-------------------------------------------------------------------------------
22695 ORCA-CASSCF
22696-------------------------------------------------------------------------------
22697
22698Setting up the integral package ... done
22699Building the CAS space ... done (1016 configurations for Mult=2)
22700----------------
22701GENERAL CI SETUP
22702----------------
22703
22704Checking configurations ... done
22705Determining NSOMO,NDOMO and NVMO ... done
22706Building up the tree ... done
22707Building N-1 electron tree ... done
22708Building RI configuration space ... done
22709Analyzing the RI configuration space ... done
22710Determining NDOMO,NSOMO,NVMO for RI space ... done
22711Determination of address arrays ... done
22712Looking for max. no of open shells ... done
22713Setting up coupling coefficient container ... Memory for address arrays ... done
22714Make address arrays ... done
22715Memory for buffers ... done
22716Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
22717Trivial cases - DOMO's ... done ( 0.0 MB)
22718Number of open shells ... 1
22719domo->virtual excitations ... done ( 0.0 MB)
22720domo->somo excitations ... done ( 0.0 MB)
22721somo->virtual excitations ... done ( 0.0 MB)
22722somo->somo excitations ... done ( 0.0 MB)
22723Number of open shells ... 3
22724domo->virtual excitations ... done ( 0.0 MB)
22725domo->somo excitations ... done ( 0.0 MB)
22726somo->virtual excitations ... done ( 0.0 MB)
22727somo->somo excitations ... done ( 0.0 MB)
22728Number of open shells ... 5
22729domo->virtual excitations ... done ( 0.0 MB)
22730domo->somo excitations ... done ( 0.0 MB)
22731somo->virtual excitations ... done ( 0.0 MB)
22732somo->somo excitations ... done ( 0.0 MB)
22733Number of open shells ... 7
22734domo->virtual excitations ... done ( 0.1 MB)
22735domo->somo excitations ... done ( 0.1 MB)
22736somo->virtual excitations ... done ( 0.1 MB)
22737somo->somo excitations ... done ( 0.1 MB)
22738Coupling container construction done
22739done
22740Now recording sub-block dimensions ... done
22741Memory used for TGeneralCI arrays = 0.7 MB
22742 Original space = 0.0
22743 RI space = 0.0
22744 Address arrays = 0.1
22745 Coupling coeffs = 0.5
22746Multiplicity ... 2
22747# of electrons ... 7
22748# of orbitals ... 8
22749# of roots requested ... 1
22750Configuration space:
22751# of configurations ... 1016
22752# of CSF's ... 2352
22753# of rejected configurations ... 0
22754Min. # of SOMOs ... 1
22755Max. # of SOMOs ... 7
22756Max. # of DOMOs ... 3
22757Max. # of VMOs ... 4
22758RI Configuration space:
22759# of configurations ... 1016
22760# of CSF's ... 2352
22761# of rejected configurations ... 0
22762Min. # of SOMOs ... 0
22763Max. # of SOMOs ... 7
22764Max. # of DOMOs ... 3
22765Max. # of VMOs ... 4
22766(N-1) Electron Configuration space:
22767# of configurations ... 784
22768CSF dimensions:
22769 1 SOMOs give 1 CSFs
22770 3 SOMOs give 2 CSFs
22771 5 SOMOs give 5 CSFs
22772 7 SOMOs give 14 CSFs
22773
22774
22775SYSTEM-SPECIFIC SETTINGS:
22776Number of active electrons ... 7
22777Number of active orbitals ... 8
22778Total number of electrons ... 41
22779Total number of orbitals ... 159
22780
22781Determined orbital ranges:
22782 Internal 0 - 16 ( 17 orbitals)
22783 Active 17 - 24 ( 8 orbitals)
22784 External 25 - 158 ( 134 orbitals)
22785Number of rotation parameters ... 3486
22786
22787CI-STEP:
22788CI strategy ... General CI
22789Number of multiplicity blocks ... 1
22790BLOCK 1 WEIGHT= 1.0000
22791 Multiplicity ... 2
22792 #(Configurations) ... 1016
22793 #(CSFs) ... 2352
22794 #(Roots) ... 1
22795 ROOT=0 WEIGHT= 1.000000
22796
22797 PrintLevel ... 1
22798 N(GuessMat) ... 512
22799 MaxDim(CI) ... 10
22800 MaxIter(CI) ... 64
22801 Energy Tolerance CI ... 1.00e-08
22802 Residual Tolerance CI ... 1.00e-08
22803 Shift(CI) ... 1.00e-04
22804
22805INTEGRAL-TRANSFORMATION-STEP:
22806 Algorithm ... EXACT
22807
22808ORBITAL-IMPROVEMENT-STEP:
22809 Algorithm ... SuperCI(PT)
22810 Default Parametrization ... CAYLEY
22811 Act-Act rotations ... depends on algorithm used
22812
22813 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
22814 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
22815
22816 MaxRot ... 2.00e-01
22817 Max. no of vectors (DIIS) ... 15
22818 DThresh (cut-off) metric ... 1.00e-06
22819 Switch step at gradient ... 3.00e-02
22820 Switch step at iteration ... 50
22821 Switch step to ... SuperCI(PT)
22822
22823SCF-SETTINGS:
22824 Incremental ... on
22825 RIJCOSX approximation ... off
22826 RI-JK approximation ... off
22827 AO integral handling ... DIRECT
22828 Integral Neglect Thresh ... 1.00e-13
22829 Primitive cutoff TCut ... 1.00e-14
22830 Energy convergence tolerance ... 1.00e-07
22831 Orbital gradient convergence ... 1.00e-05
22832 Max. number of iterations ... 75
22833
22834
22835FINAL ORBITALS:
22836 Active Orbitals ... natural
22837 Internal Orbitals ... canonical
22838 External Orbitals ... canonical
22839
22840------------------
22841CAS-SCF ITERATIONS
22842------------------
22843
22844
22845MACRO-ITERATION 1:
22846 --- Inactive Energy E0 = -516.91619221 Eh
22847CI-ITERATION 0:
22848 -529.218341530 0.026658883794 ( 0.00)
22849CI-ITERATION 1:
22850 -529.224005964 0.000186045962 ( 0.00)
22851CI-ITERATION 2:
22852 -529.224046796 0.000003056864 ( 0.00)
22853CI-ITERATION 3:
22854 -529.224047444 0.000000033804 ( 0.00)
22855CI-ITERATION 4:
22856 -529.224047451 0.000000000218 ( 0.00)
22857 CI-PROBLEM SOLVED
22858 DENSITIES MADE
22859
22860 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
22861
22862BLOCK 1 MULT= 2 NROOTS= 1
22863ROOT 0: E= -529.2240474511 Eh
22864 0.97317 [ 0]: 22210000
22865 0.00904 [ 24]: 22012000
22866 0.00812 [ 70]: 21111100
22867 0.00434 [ 634]: 02210020
22868 0.00340 [ 148]: 20210200
22869
22870 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
22871
22872 E(CAS)= -529.224047451 Eh DE= 0.000000e+00
22873 --- Energy gap subspaces: Ext-Act = -1.812 Act-Int = -0.709
22874 N(occ)= 1.99082 1.98268 1.97261 1.00000 0.02696 0.01570 0.00919 0.00204
22875 ||g|| = 3.104400e-01 Max(G)= -1.175449e-01 Rot=23,3
22876 --- Orbital Update [SuperCI(PT)]
22877 --- Canonicalize Internal Space
22878 --- Canonicalize External Space
22879 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.023676696 Max(X)(23,16) = 0.008600247
22880 --- SFit(Active Orbitals)
22881
22882MACRO-ITERATION 2:
22883 --- Inactive Energy E0 = -516.91382812 Eh
22884CI-ITERATION 0:
22885 -529.219941537 0.026813023572 ( 0.00)
22886CI-ITERATION 1:
22887 -529.225634565 0.000186035314 ( 0.00)
22888CI-ITERATION 2:
22889 -529.225675414 0.000003058085 ( 0.00)
22890CI-ITERATION 3:
22891 -529.225676063 0.000000033789 ( 0.00)
22892CI-ITERATION 4:
22893 -529.225676071 0.000000000218 ( 0.00)
22894 CI-PROBLEM SOLVED
22895 DENSITIES MADE
22896 E(CAS)= -529.225676071 Eh DE= -1.628619e-03
22897 --- Energy gap subspaces: Ext-Act = -1.811 Act-Int = -0.713
22898 N(occ)= 1.99081 1.98268 1.97262 1.00000 0.02695 0.01569 0.00918 0.00205
22899 ||g|| = 7.418028e-02 Max(G)= 1.780140e-02 Rot=149,11
22900 --- Orbital Update [SuperCI(PT)]
22901 --- Canonicalize Internal Space
22902 --- Canonicalize External Space
22903 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009267743 Max(X)(17,16) = -0.004343271
22904 --- SFit(Active Orbitals)
22905
22906MACRO-ITERATION 3:
22907 --- Inactive Energy E0 = -516.91452274 Eh
22908CI-ITERATION 0:
22909 -529.220101785 0.026811424925 ( 0.00)
22910CI-ITERATION 1:
22911 -529.225794534 0.000186232787 ( 0.00)
22912CI-ITERATION 2:
22913 -529.225835428 0.000003061237 ( 0.00)
22914CI-ITERATION 3:
22915 -529.225836078 0.000000033875 ( 0.00)
22916CI-ITERATION 4:
22917 -529.225836085 0.000000000219 ( 0.00)
22918 CI-PROBLEM SOLVED
22919 DENSITIES MADE
22920 E(CAS)= -529.225836085 Eh DE= -1.600145e-04
22921 --- Energy gap subspaces: Ext-Act = -1.812 Act-Int = -0.710
22922 N(occ)= 1.99082 1.98267 1.97262 1.00000 0.02696 0.01570 0.00918 0.00205
22923 ||g|| = 2.062386e-02 Max(G)= -7.202972e-03 Rot=24,11
22924 --- Orbital Update [SuperCI(PT)]
22925 --- Canonicalize Internal Space
22926 --- Canonicalize External Space
22927 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.004060371 Max(X)(20,15) = 0.001450379
22928 --- SFit(Active Orbitals)
22929
22930MACRO-ITERATION 4:
22931 --- Inactive Energy E0 = -516.91466268 Eh
22932CI-ITERATION 0:
22933 -529.220135162 0.026811075007 ( 0.00)
22934CI-ITERATION 1:
22935 -529.225829134 0.000186301990 ( 0.00)
22936CI-ITERATION 2:
22937 -529.225870051 0.000003059015 ( 0.00)
22938CI-ITERATION 3:
22939 -529.225870700 0.000000033863 ( 0.00)
22940CI-ITERATION 4:
22941 -529.225870707 0.000000000219 ( 0.00)
22942 CI-PROBLEM SOLVED
22943 DENSITIES MADE
22944 E(CAS)= -529.225870707 Eh DE= -3.462180e-05
22945 --- Energy gap subspaces: Ext-Act = -1.812 Act-Int = -0.710
22946 N(occ)= 1.99082 1.98266 1.97263 1.00000 0.02696 0.01571 0.00918 0.00205
22947 ||g|| = 1.165328e-02 Max(G)= -3.578581e-03 Rot=23,16
22948 --- Orbital Update [SuperCI(PT)]
22949 --- Canonicalize Internal Space
22950 --- Canonicalize External Space
22951 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002981245 Max(X)(17,16) = -0.001333707
22952 --- SFit(Active Orbitals)
22953
22954MACRO-ITERATION 5:
22955 --- Inactive Energy E0 = -516.91496135 Eh
22956CI-ITERATION 0:
22957 -529.220153908 0.026800630983 ( 0.00)
22958CI-ITERATION 1:
22959 -529.225848226 0.000186411205 ( 0.00)
22960CI-ITERATION 2:
22961 -529.225889172 0.000003056789 ( 0.00)
22962CI-ITERATION 3:
22963 -529.225889821 0.000000033876 ( 0.00)
22964CI-ITERATION 4:
22965 -529.225889828 0.000000000220 ( 0.00)
22966 CI-PROBLEM SOLVED
22967 DENSITIES MADE
22968 E(CAS)= -529.225889828 Eh DE= -1.912098e-05
22969 --- Energy gap subspaces: Ext-Act = -1.811 Act-Int = -0.709
22970 N(occ)= 1.99083 1.98265 1.97263 1.00000 0.02695 0.01571 0.00917 0.00205
22971 ||g|| = 4.876480e-03 Max(G)= -1.474734e-03 Rot=23,16
22972 --- Orbital Update [SuperCI(PT)]
22973 --- Canonicalize Internal Space
22974 --- Canonicalize External Space
22975 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002291555 Max(X)(17,16) = -0.001073155
22976 --- SFit(Active Orbitals)
22977
22978MACRO-ITERATION 6:
22979 --- Inactive Energy E0 = -516.91544402 Eh
22980CI-ITERATION 0:
22981 -529.220158866 0.026790228648 ( 0.00)
22982CI-ITERATION 1:
22983 -529.225852638 0.000186432752 ( 0.00)
22984CI-ITERATION 2:
22985 -529.225893592 0.000003054660 ( 0.00)
22986CI-ITERATION 3:
22987 -529.225894240 0.000000033864 ( 0.00)
22988CI-ITERATION 4:
22989 -529.225894247 0.000000000220 ( 0.00)
22990 CI-PROBLEM SOLVED
22991 DENSITIES MADE
22992 E(CAS)= -529.225894247 Eh DE= -4.419232e-06
22993 --- Energy gap subspaces: Ext-Act = -1.810 Act-Int = -0.709
22994 N(occ)= 1.99083 1.98265 1.97264 1.00000 0.02695 0.01571 0.00917 0.00205
22995 ||g|| = 2.179623e-03 Max(G)= -8.534617e-04 Rot=23,16
22996 --- Orbital Update [SuperCI(PT)]
22997 --- Canonicalize Internal Space
22998 --- Canonicalize External Space
22999 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002139512 Max(X)(17,16) = -0.000944068
23000 --- SFit(Active Orbitals)
23001
23002MACRO-ITERATION 7:
23003 --- Inactive Energy E0 = -516.91567834 Eh
23004CI-ITERATION 0:
23005 -529.220159843 0.026786929424 ( 0.00)
23006CI-ITERATION 1:
23007 -529.225853377 0.000186429342 ( 0.00)
23008CI-ITERATION 2:
23009 -529.225894330 0.000003054164 ( 0.00)
23010CI-ITERATION 3:
23011 -529.225894978 0.000000033861 ( 0.00)
23012CI-ITERATION 4:
23013 -529.225894986 0.000000000220 ( 0.00)
23014 CI-PROBLEM SOLVED
23015 DENSITIES MADE
23016 E(CAS)= -529.225894986 Eh DE= -7.384380e-07
23017 --- Energy gap subspaces: Ext-Act = -1.810 Act-Int = -0.708
23018 N(occ)= 1.99083 1.98265 1.97264 1.00000 0.02695 0.01571 0.00917 0.00205
23019 ||g|| = 1.643380e-03 Max(G)= -6.896078e-04 Rot=23,16
23020 --- Orbital Update [SuperCI(PT)]
23021 --- Canonicalize Internal Space
23022 --- Canonicalize External Space
23023 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002241901 Max(X)(17,16) = -0.001020055
23024 --- SFit(Active Orbitals)
23025
23026MACRO-ITERATION 8:
23027 --- Inactive Energy E0 = -516.91519892 Eh
23028CI-ITERATION 0:
23029 -529.220158675 0.026790079018 ( 0.00)
23030CI-ITERATION 1:
23031 -529.225852363 0.000186460888 ( 0.00)
23032CI-ITERATION 2:
23033 -529.225893323 0.000003054900 ( 0.00)
23034CI-ITERATION 3:
23035 -529.225893972 0.000000033873 ( 0.00)
23036CI-ITERATION 4:
23037 -529.225893979 0.000000000220 ( 0.00)
23038 CI-PROBLEM SOLVED
23039 DENSITIES MADE
23040 E(CAS)= -529.225893979 Eh DE= 1.006575e-06
23041 --- Energy gap subspaces: Ext-Act = -1.810 Act-Int = -0.709
23042 N(occ)= 1.99083 1.98265 1.97263 1.00000 0.02695 0.01572 0.00917 0.00205
23043 ||g|| = 2.392999e-03 Max(G)= -9.059311e-04 Rot=23,16
23044 --- Orbital Update [SuperCI(PT)]
23045 --- Canonicalize Internal Space
23046 --- Canonicalize External Space
23047 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001834728 Max(X)(17,16) = -0.000798518
23048 --- SFit(Active Orbitals)
23049
23050MACRO-ITERATION 9:
23051 --- Inactive Energy E0 = -516.91509799 Eh
23052CI-ITERATION 0:
23053 -529.220158867 0.026789287844 ( 0.00)
23054CI-ITERATION 1:
23055 -529.225852437 0.000186468828 ( 0.00)
23056CI-ITERATION 2:
23057 -529.225893400 0.000003054509 ( 0.00)
23058CI-ITERATION 3:
23059 -529.225894048 0.000000033871 ( 0.00)
23060CI-ITERATION 4:
23061 -529.225894056 0.000000000220 ( 0.00)
23062 CI-PROBLEM SOLVED
23063 DENSITIES MADE
23064 E(CAS)= -529.225894056 Eh DE= -7.657979e-08
23065 --- Energy gap subspaces: Ext-Act = -1.810 Act-Int = -0.709
23066 N(occ)= 1.99083 1.98265 1.97263 1.00000 0.02695 0.01571 0.00916 0.00205
23067 ||g|| = 2.085236e-03 Max(G)= 8.806591e-04 Rot=24,16
23068 --- Orbital Update [SuperCI(PT)]
23069 --- Canonicalize Internal Space
23070 --- Canonicalize External Space
23071 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001045293 Max(X)(20,15) = -0.000317237
23072 --- SFit(Active Orbitals)
23073
23074MACRO-ITERATION 10:
23075 --- Inactive Energy E0 = -516.91587337 Eh
23076CI-ITERATION 0:
23077 -529.220160044 0.026783122469 ( 0.00)
23078CI-ITERATION 1:
23079 -529.225853262 0.000186429304 ( 0.00)
23080CI-ITERATION 2:
23081 -529.225894214 0.000003053087 ( 0.00)
23082CI-ITERATION 3:
23083 -529.225894862 0.000000033854 ( 0.00)
23084CI-ITERATION 4:
23085 -529.225894869 0.000000000220 ( 0.00)
23086 CI-PROBLEM SOLVED
23087 DENSITIES MADE
23088 E(CAS)= -529.225894869 Eh DE= -8.135975e-07
23089 --- Energy gap subspaces: Ext-Act = -1.810 Act-Int = -0.708
23090 N(occ)= 1.99083 1.98265 1.97264 1.00000 0.02695 0.01571 0.00917 0.00205
23091 ||g|| = 1.613721e-03 Max(G)= -5.078976e-04 Rot=149,16
23092 --- Orbital Update [SuperCI(PT)]
23093 --- Canonicalize Internal Space
23094 --- Canonicalize External Space
23095 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000727646 Max(X)(18,13) = -0.000215040
23096 --- SFit(Active Orbitals)
23097
23098MACRO-ITERATION 11:
23099 --- Inactive Energy E0 = -516.91645277 Eh
23100CI-ITERATION 0:
23101 -529.220160620 0.026778377807 ( 0.00)
23102CI-ITERATION 1:
23103 -529.225853584 0.000186394357 ( 0.00)
23104CI-ITERATION 2:
23105 -529.225894527 0.000003051968 ( 0.00)
23106CI-ITERATION 3:
23107 -529.225895175 0.000000033838 ( 0.00)
23108CI-ITERATION 4:
23109 -529.225895182 0.000000000220 ( 0.00)
23110 CI-PROBLEM SOLVED
23111 DENSITIES MADE
23112 E(CAS)= -529.225895182 Eh DE= -3.127188e-07
23113 --- Energy gap subspaces: Ext-Act = -1.809 Act-Int = -0.708
23114 N(occ)= 1.99083 1.98265 1.97265 1.00000 0.02694 0.01571 0.00917 0.00205
23115 ||g|| = 5.771691e-04 Max(G)= 2.360440e-04 Rot=24,16
23116 --- Orbital Update [SuperCI(PT)]
23117 --- Canonicalize Internal Space
23118 --- Canonicalize External Space
23119 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000655327 Max(X)(18,13) = -0.000246178
23120 --- SFit(Active Orbitals)
23121
23122MACRO-ITERATION 12:
23123 --- Inactive Energy E0 = -516.91663369 Eh
23124CI-ITERATION 0:
23125 -529.220160846 0.026776204991 ( 0.00)
23126CI-ITERATION 1:
23127 -529.225853659 0.000186381294 ( 0.00)
23128CI-ITERATION 2:
23129 -529.225894599 0.000003051525 ( 0.00)
23130CI-ITERATION 3:
23131 -529.225895246 0.000000033831 ( 0.00)
23132CI-ITERATION 4:
23133 -529.225895254 0.000000000220 ( 0.00)
23134 CI-PROBLEM SOLVED
23135 DENSITIES MADE
23136 E(CAS)= -529.225895254 Eh DE= -7.182189e-08
23137 --- Energy gap subspaces: Ext-Act = -1.809 Act-Int = -0.708
23138 N(occ)= 1.99083 1.98265 1.97265 1.00000 0.02694 0.01571 0.00917 0.00205
23139 ||g|| = 3.339904e-04 Max(G)= -7.928817e-05 Rot=21,14
23140 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
23141 --- FINALIZING ORBITALS ---
23142 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
23143 --- Forming Natural Orbitals
23144 --- Canonicalize Internal Space
23145 --- Canonicalize External Space
23146
23147MACRO-ITERATION 13:
23148 --- Inactive Energy E0 = -516.91663369 Eh
23149 --- All densities will be recomputed
23150CI-ITERATION 0:
23151 -529.220161555 0.026769565954 ( 0.00)
23152CI-ITERATION 1:
23153 -529.225853563 0.000186740365 ( 0.00)
23154CI-ITERATION 2:
23155 -529.225894598 0.000003056825 ( 0.00)
23156CI-ITERATION 3:
23157 -529.225895246 0.000000033901 ( 0.00)
23158CI-ITERATION 4:
23159 -529.225895254 0.000000000220 ( 0.00)
23160 CI-PROBLEM SOLVED
23161 DENSITIES MADE
23162 E(CAS)= -529.225895254 Eh DE= -2.614797e-12
23163 --- Energy gap subspaces: Ext-Act = -1.809 Act-Int = -0.708
23164 N(occ)= 1.99083 1.98266 1.97265 1.00000 0.02693 0.01571 0.00917 0.00205
23165 ||g|| = 3.339922e-04 Max(G)= 7.940160e-05 Rot=21,14
23166 --- Number of divergent steps = 1
23167--------------
23168CASSCF RESULTS
23169--------------
23170
23171Final CASSCF energy : -529.225895254 Eh -14400.9687 eV
23172
23173
23174---------------------------------------------
23175CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
23176---------------------------------------------
23177
23178ROOT 0: E= -529.2258952537 Eh
23179 0.97319 [ 0]: 22210000
23180 0.00902 [ 24]: 22012000
23181 0.00813 [ 70]: 21111100
23182 0.00433 [ 634]: 02210020
23183 0.00340 [ 148]: 20210200
23184
23185
23186--------------
23187DENSITY MATRIX
23188--------------
23189
23190 0 1 2 3 4 5
23191 0 1.990832 0.000000 0.000000 -0.000000 -0.000000 -0.000000
23192 1 0.000000 1.982661 0.000000 -0.000000 -0.000000 -0.000000
23193 2 0.000000 0.000000 1.972650 -0.000000 -0.000000 -0.000000
23194 3 -0.000000 -0.000000 -0.000000 1.000000 -0.000000 0.000000
23195 4 -0.000000 -0.000000 -0.000000 -0.000000 0.026929 0.000000
23196 5 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.015709
23197 6 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
23198 7 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
23199 6 7
23200 0 0.000000 0.000000
23201 1 0.000000 -0.000000
23202 2 0.000000 -0.000000
23203 3 0.000000 -0.000000
23204 4 0.000000 0.000000
23205 5 -0.000000 -0.000000
23206 6 0.009168 0.000000
23207 7 0.000000 0.002050
23208Trace of the electron density: 7.000000
23209Extracting Spin-Density from 2-RDM (MULT=2) ... done
23210
23211-------------------
23212SPIN-DENSITY MATRIX
23213-------------------
23214
23215 0 1 2 3 4 5
23216 0 0.000191 -0.000003 0.000000 -0.000023 0.000015 -0.000239
23217 1 -0.000003 -0.000003 -0.000000 0.000007 -0.000001 0.000037
23218 2 0.000000 -0.000000 -0.000001 0.000000 0.000035 0.000000
23219 3 -0.000023 0.000007 0.000000 0.999617 -0.000000 0.000013
23220 4 0.000015 -0.000001 0.000035 -0.000000 0.000001 -0.000000
23221 5 -0.000239 0.000037 0.000000 0.000013 -0.000000 0.000003
23222 6 -0.014709 0.000332 -0.000006 -0.000011 -0.000000 0.000001
23223 7 -0.000010 -0.000258 -0.000000 -0.000000 0.000000 0.000000
23224 6 7
23225 0 -0.014709 -0.000010
23226 1 0.000332 -0.000258
23227 2 -0.000006 -0.000000
23228 3 -0.000011 -0.000000
23229 4 -0.000000 0.000000
23230 5 0.000001 0.000000
23231 6 0.000191 -0.000001
23232 7 -0.000001 0.000000
23233Trace of the spin density: 1.000000
23234
23235-----------------
23236ENERGY COMPONENTS
23237-----------------
23238
23239One electron energy : -1016.850768895 Eh -27669.9161 eV
23240Two electron energy : 341.515624821 Eh 9293.1126 eV
23241Nuclear repulsion energy : 146.109248821 Eh 3975.8348 eV
23242 ----------------
23243 -529.225895254
23244
23245Kinetic energy : 529.155894235 Eh 14399.0639 eV
23246Potential energy : -1058.381789489 Eh -28800.0327 eV
23247Virial ratio : -2.000132288
23248 ----------------
23249 -529.225895254
23250
23251Core energy : -516.916633693 Eh -14066.0167 eV
23252
23253
23254----------------------------
23255LOEWDIN REDUCED ACTIVE MOs
23256----------------------------
23257
23258 12 13 14 15 16 17
23259 -0.67127 -0.66326 -0.51621 -0.46556 -0.33611 -0.73989
23260 2.00000 2.00000 2.00000 2.00000 2.00000 1.99083
23261 -------- -------- -------- -------- -------- --------
23262 0 C pz 0.0 29.2 0.0 1.6 0.0 0.0
23263 0 C py 0.0 0.0 9.5 0.0 8.3 0.0
23264 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
23265 1 C pz 0.0 5.6 0.0 36.2 0.0 0.0
23266 1 C px 0.3 0.0 10.4 0.0 2.6 1.7
23267 1 C py 0.1 0.0 30.9 0.0 7.7 0.6
23268 2 C s 1.5 0.0 0.0 0.0 0.0 18.2
23269 2 C pz 0.0 1.2 0.0 34.6 0.0 0.0
23270 2 C px 6.7 0.0 7.9 0.0 2.6 22.9
23271 2 C py 2.3 0.0 22.8 0.0 7.4 8.0
23272 2 C dx2y2 0.2 0.0 0.8 0.0 6.7 0.0
23273 3 P s 73.6 0.0 0.0 0.0 0.0 1.4
23274 3 P px 10.2 0.0 1.8 0.0 13.7 29.6
23275 3 P py 3.5 0.0 5.1 0.0 39.5 10.2
23276 4 O pz 0.0 56.9 0.0 9.6 0.0 0.0
23277
23278 18 19 20 21 22 23
23279 -1.04417 -0.61194 -0.18130 0.52331 1.05280 0.80838
23280 1.98266 1.97265 1.00000 0.02693 0.01571 0.00917
23281 -------- -------- -------- -------- -------- --------
23282 0 C s 10.8 0.0 0.0 0.0 13.6 0.0
23283 0 C px 17.1 3.7 0.0 7.5 11.6 0.0
23284 0 C py 5.7 11.3 0.0 22.6 3.9 0.0
23285 0 C dx2y2 0.1 7.1 0.0 2.5 1.8 0.0
23286 0 C dxy 0.3 2.4 0.0 0.8 5.5 0.0
23287 1 C pz 0.0 0.0 9.0 0.0 0.0 0.0
23288 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
23289 2 C pz 0.0 0.0 5.7 0.0 0.0 0.0
23290 2 C px 0.0 0.1 0.0 0.3 0.1 21.3
23291 2 C py 0.0 0.4 0.0 0.9 0.0 7.5
23292 2 C dxz 0.0 0.0 7.0 0.0 0.0 0.0
23293 3 P pz 0.0 0.0 65.2 0.0 0.0 0.0
23294 3 P px 0.0 0.2 0.0 1.0 0.0 23.9
23295 3 P py 0.0 0.6 0.0 2.7 0.0 8.3
23296 4 O s 1.9 0.0 0.0 0.0 5.5 0.0
23297 4 O px 45.3 17.5 0.0 11.2 31.4 0.0
23298 4 O py 15.1 52.5 0.0 33.6 10.5 0.0
23299
23300 24 25 26 27 28 29
23301 1.86894 0.05980 0.15949 0.22555 0.27581 0.29438
23302 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
23303 -------- -------- -------- -------- -------- --------
23304 0 C s 4.2 0.0 0.0 12.7 4.5 0.0
23305 0 C pz 0.0 20.6 0.0 0.0 0.0 22.6
23306 0 C px 5.9 0.0 0.0 2.5 19.1 0.0
23307 0 C py 1.9 0.0 0.1 0.8 6.4 0.0
23308 0 C dxy 9.6 0.0 0.9 0.8 0.3 0.0
23309 1 C s 0.9 0.0 0.0 9.4 3.2 0.0
23310 1 C pz 0.0 1.1 0.0 0.0 0.0 14.7
23311 1 C px 1.0 0.0 2.0 3.6 9.9 0.0
23312 1 C py 0.3 0.0 6.0 1.2 3.3 0.0
23313 1 C dxz 0.0 9.7 0.0 0.0 0.0 0.8
23314 2 C pz 0.0 21.0 0.0 0.0 0.0 4.6
23315 2 C px 0.1 0.0 6.7 9.1 0.2 0.0
23316 2 C py 0.0 0.0 19.3 3.1 0.1 0.0
23317 2 C dxz 0.0 0.1 0.0 0.0 0.0 7.1
23318 3 P s 0.0 0.0 0.0 10.0 11.2 0.0
23319 3 P pz 0.0 18.9 0.0 0.0 0.0 11.1
23320 3 P px 0.0 0.0 7.3 18.6 15.0 0.0
23321 3 P py 0.0 0.0 21.5 6.4 5.4 0.0
23322 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.1
23323 3 P dx2y2 0.0 0.0 16.8 0.6 0.4 0.0
23324 3 P dxy 0.0 0.0 5.1 1.7 1.6 0.0
23325 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
23326 4 O px 6.0 0.0 0.3 3.4 7.2 0.0
23327 4 O dx2y2 10.9 0.0 0.1 0.0 0.0 0.0
23328 4 O dxy 32.8 0.0 0.0 0.0 0.0 0.0
23329 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
23330
23331
23332-------------------------------------------------------------
23333 Forming the transition density ... done in 0.000391 sec
23334-------------------------------------------------------------
23335
23336
23337
23338==========================================
23339CASSCF UV, CD spectra and dipole moments
23340==========================================
23341-------------------
23342ABSORPTION SPECTRUM
23343-------------------
23344
23345Center of mass = ( -0.0009, 0.0008, -0.0000)
23346Nuclear contribution to the dipole moment = -1.796969, -1.051323, 0.000022 au
23347
23348Calculating the Dipole integrals ... done
23349Transforming integrals ... done
23350Calculating the Linear Momentum integrals ... done
23351Transforming integrals ... done
23352Calculating the Angular Momentum integrals ... done
23353Transforming integrals ... done
23354
23355------------------------------------------------------------------------------
23356 DIPOLE MOMENTS
23357------------------------------------------------------------------------------
23358 Root Block TX TY TZ |T|
23359 (Debye) (Debye) (Debye) (Debye)
23360------------------------------------------------------------------------------
23361 0 0 -0.07492 -0.03897 0.00017 0.08445
23362
23363--------------
23364CASSCF TIMINGS
23365--------------
23366
23367Total time ... 52.9 sec
23368Sum of individual times ... 52.7 sec ( 99.6%)
23369
23370Calculation of AO operators
23371 F(Core) operator ... 10.1 sec ( 19.2%)
23372 G(Act) operator ... 10.0 sec ( 18.9%)
23373 J(AO) operators ... 0.0 sec ( 0.0%)
23374Calculation of MO transformed quantities
23375 J(MO) operators ... 31.3 sec ( 59.2%)
23376 (pq|rs) integrals ... 0.0 sec ( 0.0%)
23377 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
23378Configuration interaction steps
23379 CI-setup phase ... 0.0 sec ( 0.0%)
23380 CI-solution phase ... 1.1 sec ( 2.1%)
23381 Generation of densities ... 0.0 sec ( 0.1%)
23382Orbital improvement steps
23383 Orbital gradient ... 0.0 sec ( 0.0%)
23384 O(1) converger ... 0.1 sec ( 0.1%)
23385Properties ... 0.0 sec ( 0.0%)
23386 SOC integral calculation ... 0.0 sec ( 0.0%)
23387 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
23388 SOC RMEs ... 0.0 sec ( 0.0%)
23389
23390Maximum memory used throughout the entire CASSCF-calculation: 113.5 MB
23391
23392------------------------- --------------------
23393FINAL SINGLE POINT ENERGY -529.225895253668
23394------------------------- --------------------
23395
23396
23397
23398 ************************************************************
23399 * Program running with 4 parallel MPI-processes *
23400 * working on a common directory *
23401 ************************************************************
23402------------------------------------------------------------------------------
23403 ORCA SCF GRADIENT CALCULATION
23404------------------------------------------------------------------------------
23405
23406Gradient of the Hartree-Fock SCF energy:
23407Hartree-Fock type ... CASSCF
23408Number of electrons in CAS ... 7
23409Number of orbitals in CAS ... 8
23410File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
23411Number of operators ... 1
23412Number of atoms ... 6
23413Basis set dimensions ... 159
23414Integral neglect threshold ... 1.0e-13
23415Integral primitive cutoff ... 1.0e-14
23416SHARK Integral package ... ON
23417
23418Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
23419HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
23420Two-Electron gradient (SHARK) ... done ( 6.4 sec)
23421
23422------------------
23423CARTESIAN GRADIENT
23424------------------
23425
23426 1 C : 0.000426913 0.000050352 0.000070053
23427 2 C : 0.005934572 0.003826919 0.000058872
23428 3 C : 0.002607244 0.000886548 -0.000101731
23429 4 P : -0.002489931 -0.001164825 0.000030771
23430 5 O : -0.006478798 -0.003598995 -0.000057965
23431 6 - : 0.000000000 0.000000000 0.000000000
23432
23433Difference to translation invariance:
23434 : -0.0000000000 0.0000000000 0.0000000000
23435
23436Difference to rotation invariance:
23437 : 0.0000024882 -0.0000059580 -0.0000427028
23438
23439Norm of the cartesian gradient ... 0.0109608448
23440RMS gradient ... 0.0025834959
23441MAX gradient ... 0.0064787978
23442
23443-------
23444TIMINGS
23445-------
23446
23447Total SCF gradient time ... 6.466 sec
23448
23449One electron gradient .... 0.016 sec ( 0.3%)
23450Two electron gradient .... 6.396 sec ( 98.9%)
23451
23452Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
23453------------------------------------------------------------------------------
23454 ORCA GEOMETRY RELAXATION STEP
23455------------------------------------------------------------------------------
23456
23457Reading the OPT-File ....done
23458Number of atoms .... 6
23459Number of degrees of freedom .... 18
23460Current Energy .... -529.225895254 Eh
23461Current gradient norm .... 0.010960845 Eh/bohr
23462# of structures/gradients available .... 27
23463# of structures/gradients to be used .... 10
23464First structure used .... 17
23465Maximum allowed component of the step .... 0.300
23466Making redundant internal coordinates ... done
23467Evaluating the coordinates ... done
23468Calculating the B-matrix .... done
23469Evaluating the initial hessian ... done
23470Transforming the gradients ....done
23471Building the approximate hessian ....(BFGS)done
23472Eigenvalues of the approximate hessian:
23473 0.116138 0.349371 1.047166 1.975949 7.233850 7.763665
23474 11.682127 12.706845 17.644971 24.709651 36.624566 95.873288
23475 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
23476
23477computing the step ....done
23478
23479The length of the step is .... 0.023720
23480Storing new coordinates ....done
23481The predicted energy change is .... -0.000064329
23482Previously predicted energy change .... -0.000036882
23483Actually observed energy change .... 0.000051928
23484Ratio of predicted to observed change .... -1.407944139
23485
23486 .--------------------.
23487 ----------------------|Geometry convergence|-------------------------
23488 Item value Tolerance Converged
23489 ---------------------------------------------------------------------
23490 Energy change 0.0000519285 0.0000000100 NO
23491 RMS gradient 0.0025834959 0.0000080000 NO
23492 MAX gradient 0.0064787978 0.0000300000 NO
23493 RMS step 0.0055908599 0.0001000000 NO
23494 MAX step 0.0109556657 0.0002000000 NO
23495 -------------------------------------------------------------------------
23496
23497The optimization has not yet converged - more geometry cycles are needed
23498
23499
23500 *************************************************************
23501 * GEOMETRY OPTIMIZATION CYCLE 28 *
23502 *************************************************************
23503---------------------------------
23504CARTESIAN COORDINATES (ANGSTROEM)
23505---------------------------------
23506 C -1.630451 -0.950853 -0.000005
23507 C -0.524275 -0.307389 0.000052
23508 C 0.565044 0.328874 0.000078
23509 P 1.969598 1.148981 -0.000048
23510 O -2.619619 -1.526784 -0.000042
23511 - 0.001372 -0.037380 -0.006526
23512
23513----------------------------
23514CARTESIAN COORDINATES (A.U.)
23515----------------------------
23516 NO LB ZA FRAG MASS X Y Z
23517 0 C 6.0000 0 12.011 -3.081107 -1.796853 -0.000010
23518 1 C 6.0000 0 12.011 -0.990736 -0.580881 0.000098
23519 2 C 6.0000 0 12.011 1.067779 0.621481 0.000147
23520 3 P 15.0000 0 30.974 3.722001 2.171259 -0.000090
23521 4 O 8.0000 0 15.999 -4.950362 -2.885204 -0.000079
23522 5 - 0.0000 0 0.000 0.002593 -0.070638 -0.012332
23523
23524--------------------------------
23525INTERNAL COORDINATES (ANGSTROEM)
23526--------------------------------
23527 C 0 0 0 0.000000000000 0.00000000 0.00000000
23528 C 1 0 0 1.279715895532 0.00000000 0.00000000
23529 C 2 1 0 1.261525323826 179.89776788 0.00000000
23530 P 3 2 1 1.626452809885 179.98976607 213.98672419
23531 O 1 2 3 1.144617155199 179.97701904 181.02175528
23532 - 2 1 5 0.590976329109 176.93400110 13.85008762
23533
23534---------------------------
23535INTERNAL COORDINATES (A.U.)
23536---------------------------
23537 C 0 0 0 0.000000000000 0.00000000 0.00000000
23538 C 1 0 0 2.418312571781 0.00000000 0.00000000
23539 C 2 1 0 2.383937373037 179.89776788 0.00000000
23540 P 3 2 1 3.073550380429 179.98976607 213.98672419
23541 O 1 2 3 2.163012951514 179.97701904 181.02175528
23542 - 2 1 5 1.116783413647 176.93400110 13.85008762
23543
23544
23545
23546 ************************************************************
23547 * Program running with 4 parallel MPI-processes *
23548 * working on a common directory *
23549 ************************************************************
23550------------------------------------------------------------------------------
23551 ___
23552 / \ - P O W E R E D B Y -
23553 / \
23554 | | | _ _ __ _____ __ __
23555 | | | | | | | / \ | _ \ | | / |
23556 \ \/ | | | | / \ | | | | | | / /
23557 / \ \ | |__| | / /\ \ | |_| | | |/ /
23558 | | | | __ | / /__\ \ | / | \
23559 | | | | | | | | __ | | \ | |\ \
23560 \ / | | | | | | | | | |\ \ | | \ \
23561 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
23562
23563 - O R C A' S B I G F R I E N D -
23564 &
23565 - I N T E G R A L F E E D E R -
23566
23567 v1 FN, 2020, v2 2021
23568------------------------------------------------------------------------------
23569
23570
23571Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
23572----------------------
23573SHARK INTEGRAL PACKAGE
23574----------------------
23575
23576Number of atoms ... 6
23577Number of basis functions ... 208
23578Number of shells ... 92
23579Maximum angular momentum ... 3
23580Integral batch strategy ... SHARK/LIBINT Hybrid
23581RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
23582Printlevel ... 1
23583Contraction scheme used ... PARTIAL GENERAL contraction
23584Coulomb Range Separation ... NOT USED
23585Exchange Range Separation ... NOT USED
23586Finite Nucleus Model ... NOT USED
23587Auxiliary Coulomb fitting basis ... NOT available
23588Auxiliary J/K fitting basis ... NOT available
23589Auxiliary Correlation fitting basis ... NOT available
23590Auxiliary 'external' fitting basis ... NOT available
23591Integral threshold ... 1.000000e-13
23592Primitive cut-off ... 1.000000e-14
23593Primitive pair pre-selection threshold ... 1.000000e-14
23594
23595Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
23596Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
23597Organizing shell pair data ... done ( 0.0 sec)
23598Shell pair information
23599Total number of shell pairs ... 4278
23600Shell pairs after pre-screening ... 3158
23601Total number of primitive shell pairs ... 5062
23602Primitive shell pairs kept ... 3651
23603 la=0 lb=0: 888 shell pairs
23604 la=1 lb=0: 893 shell pairs
23605 la=1 lb=1: 207 shell pairs
23606 la=2 lb=0: 507 shell pairs
23607 la=2 lb=1: 207 shell pairs
23608 la=2 lb=2: 62 shell pairs
23609 la=3 lb=0: 233 shell pairs
23610 la=3 lb=1: 93 shell pairs
23611 la=3 lb=2: 53 shell pairs
23612 la=3 lb=3: 15 shell pairs
23613
23614Calculating one electron integrals ... done ( 0.0 sec)
23615Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.198120664788 Eh
23616
23617SHARK setup successfully completed in 0.2 seconds
23618
23619Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
23620
23621
23622 ************************************************************
23623 * Program running with 4 parallel MPI-processes *
23624 * working on a common directory *
23625 ************************************************************
23626
23627Diagonalization of the overlap matrix:
23628Smallest eigenvalue ... 1.784e-05
23629Time for diagonalization ... 0.004 sec
23630Threshold for overlap eigenvalues ... 1.000e-08
23631Number of eigenvalues below threshold ... 0
23632Time for construction of square roots ... 0.002 sec
23633Total time needed ... 0.006 sec
23634
23635
23636
23637 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
23638
23639
23640
23641 ************************************************************
23642 * Program running with 4 parallel MPI-processes *
23643 * working on a common directory *
23644 ************************************************************
23645-------------------------------------------------------------------------------
23646 ORCA-CASSCF
23647-------------------------------------------------------------------------------
23648
23649Setting up the integral package ... done
23650Building the CAS space ... done (1016 configurations for Mult=2)
23651----------------
23652GENERAL CI SETUP
23653----------------
23654
23655Checking configurations ... done
23656Determining NSOMO,NDOMO and NVMO ... done
23657Building up the tree ... done
23658Building N-1 electron tree ... done
23659Building RI configuration space ... done
23660Analyzing the RI configuration space ... done
23661Determining NDOMO,NSOMO,NVMO for RI space ... done
23662Determination of address arrays ... done
23663Looking for max. no of open shells ... done
23664Setting up coupling coefficient container ... Memory for address arrays ... done
23665Make address arrays ... done
23666Memory for buffers ... done
23667Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
23668Trivial cases - DOMO's ... done ( 0.0 MB)
23669Number of open shells ... 1
23670domo->virtual excitations ... done ( 0.0 MB)
23671domo->somo excitations ... done ( 0.0 MB)
23672somo->virtual excitations ... done ( 0.0 MB)
23673somo->somo excitations ... done ( 0.0 MB)
23674Number of open shells ... 3
23675domo->virtual excitations ... done ( 0.0 MB)
23676domo->somo excitations ... done ( 0.0 MB)
23677somo->virtual excitations ... done ( 0.0 MB)
23678somo->somo excitations ... done ( 0.0 MB)
23679Number of open shells ... 5
23680domo->virtual excitations ... done ( 0.0 MB)
23681domo->somo excitations ... done ( 0.0 MB)
23682somo->virtual excitations ... done ( 0.0 MB)
23683somo->somo excitations ... done ( 0.0 MB)
23684Number of open shells ... 7
23685domo->virtual excitations ... done ( 0.1 MB)
23686domo->somo excitations ... done ( 0.1 MB)
23687somo->virtual excitations ... done ( 0.1 MB)
23688somo->somo excitations ... done ( 0.1 MB)
23689Coupling container construction done
23690done
23691Now recording sub-block dimensions ... done
23692Memory used for TGeneralCI arrays = 0.7 MB
23693 Original space = 0.0
23694 RI space = 0.0
23695 Address arrays = 0.1
23696 Coupling coeffs = 0.5
23697Multiplicity ... 2
23698# of electrons ... 7
23699# of orbitals ... 8
23700# of roots requested ... 1
23701Configuration space:
23702# of configurations ... 1016
23703# of CSF's ... 2352
23704# of rejected configurations ... 0
23705Min. # of SOMOs ... 1
23706Max. # of SOMOs ... 7
23707Max. # of DOMOs ... 3
23708Max. # of VMOs ... 4
23709RI Configuration space:
23710# of configurations ... 1016
23711# of CSF's ... 2352
23712# of rejected configurations ... 0
23713Min. # of SOMOs ... 0
23714Max. # of SOMOs ... 7
23715Max. # of DOMOs ... 3
23716Max. # of VMOs ... 4
23717(N-1) Electron Configuration space:
23718# of configurations ... 784
23719CSF dimensions:
23720 1 SOMOs give 1 CSFs
23721 3 SOMOs give 2 CSFs
23722 5 SOMOs give 5 CSFs
23723 7 SOMOs give 14 CSFs
23724
23725
23726SYSTEM-SPECIFIC SETTINGS:
23727Number of active electrons ... 7
23728Number of active orbitals ... 8
23729Total number of electrons ... 41
23730Total number of orbitals ... 159
23731
23732Determined orbital ranges:
23733 Internal 0 - 16 ( 17 orbitals)
23734 Active 17 - 24 ( 8 orbitals)
23735 External 25 - 158 ( 134 orbitals)
23736Number of rotation parameters ... 3486
23737
23738CI-STEP:
23739CI strategy ... General CI
23740Number of multiplicity blocks ... 1
23741BLOCK 1 WEIGHT= 1.0000
23742 Multiplicity ... 2
23743 #(Configurations) ... 1016
23744 #(CSFs) ... 2352
23745 #(Roots) ... 1
23746 ROOT=0 WEIGHT= 1.000000
23747
23748 PrintLevel ... 1
23749 N(GuessMat) ... 512
23750 MaxDim(CI) ... 10
23751 MaxIter(CI) ... 64
23752 Energy Tolerance CI ... 1.00e-08
23753 Residual Tolerance CI ... 1.00e-08
23754 Shift(CI) ... 1.00e-04
23755
23756INTEGRAL-TRANSFORMATION-STEP:
23757 Algorithm ... EXACT
23758
23759ORBITAL-IMPROVEMENT-STEP:
23760 Algorithm ... SuperCI(PT)
23761 Default Parametrization ... CAYLEY
23762 Act-Act rotations ... depends on algorithm used
23763
23764 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
23765 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
23766
23767 MaxRot ... 2.00e-01
23768 Max. no of vectors (DIIS) ... 15
23769 DThresh (cut-off) metric ... 1.00e-06
23770 Switch step at gradient ... 3.00e-02
23771 Switch step at iteration ... 50
23772 Switch step to ... SuperCI(PT)
23773
23774SCF-SETTINGS:
23775 Incremental ... on
23776 RIJCOSX approximation ... off
23777 RI-JK approximation ... off
23778 AO integral handling ... DIRECT
23779 Integral Neglect Thresh ... 1.00e-13
23780 Primitive cutoff TCut ... 1.00e-14
23781 Energy convergence tolerance ... 1.00e-07
23782 Orbital gradient convergence ... 1.00e-05
23783 Max. number of iterations ... 75
23784
23785
23786FINAL ORBITALS:
23787 Active Orbitals ... natural
23788 Internal Orbitals ... canonical
23789 External Orbitals ... canonical
23790
23791------------------
23792CAS-SCF ITERATIONS
23793------------------
23794
23795
23796MACRO-ITERATION 1:
23797 --- Inactive Energy E0 = -516.90518418 Eh
23798CI-ITERATION 0:
23799 -529.219226968 0.026980548789 ( 0.00)
23800CI-ITERATION 1:
23801 -529.224947279 0.000187101446 ( 0.00)
23802CI-ITERATION 2:
23803 -529.224988316 0.000003051903 ( 0.00)
23804CI-ITERATION 3:
23805 -529.224988963 0.000000033732 ( 0.00)
23806CI-ITERATION 4:
23807 -529.224988971 0.000000000220 ( 0.00)
23808 CI-PROBLEM SOLVED
23809 DENSITIES MADE
23810
23811 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
23812
23813BLOCK 1 MULT= 2 NROOTS= 1
23814ROOT 0: E= -529.2249889706 Eh
23815 0.97331 [ 0]: 22210000
23816 0.00897 [ 24]: 22012000
23817 0.00805 [ 70]: 21111100
23818 0.00438 [ 634]: 02210020
23819 0.00336 [ 148]: 20210200
23820
23821 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
23822
23823 E(CAS)= -529.224988971 Eh DE= 0.000000e+00
23824 --- Energy gap subspaces: Ext-Act = -1.814 Act-Int = -0.711
23825 N(occ)= 1.99073 1.98281 1.97286 1.00000 0.02673 0.01554 0.00927 0.00206
23826 ||g|| = 2.219554e-01 Max(G)= 7.379879e-02 Rot=24,1
23827 --- Orbital Update [SuperCI(PT)]
23828 --- Canonicalize Internal Space
23829 --- Canonicalize External Space
23830 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.017424999 Max(X)(23,16) = -0.006602844
23831 --- SFit(Active Orbitals)
23832
23833MACRO-ITERATION 2:
23834 --- Inactive Energy E0 = -516.90955307 Eh
23835CI-ITERATION 0:
23836 -529.220101393 0.026865353479 ( 0.00)
23837CI-ITERATION 1:
23838 -529.225800172 0.000187049180 ( 0.00)
23839CI-ITERATION 2:
23840 -529.225841175 0.000003049173 ( 0.00)
23841CI-ITERATION 3:
23842 -529.225841821 0.000000033729 ( 0.00)
23843CI-ITERATION 4:
23844 -529.225841828 0.000000000220 ( 0.00)
23845 CI-PROBLEM SOLVED
23846 DENSITIES MADE
23847 E(CAS)= -529.225841828 Eh DE= -8.528578e-04
23848 --- Energy gap subspaces: Ext-Act = -1.814 Act-Int = -0.708
23849 N(occ)= 1.99074 1.98281 1.97286 1.00000 0.02673 0.01555 0.00926 0.00205
23850 ||g|| = 5.513356e-02 Max(G)= 1.351293e-02 Rot=149,11
23851 --- Orbital Update [SuperCI(PT)]
23852 --- Canonicalize Internal Space
23853 --- Canonicalize External Space
23854 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.006929750 Max(X)(17,16) = 0.003546445
23855 --- SFit(Active Orbitals)
23856
23857MACRO-ITERATION 3:
23858 --- Inactive Energy E0 = -516.90891764 Eh
23859CI-ITERATION 0:
23860 -529.220187729 0.026865876339 ( 0.00)
23861CI-ITERATION 1:
23862 -529.225886681 0.000186884959 ( 0.00)
23863CI-ITERATION 2:
23864 -529.225927644 0.000003046228 ( 0.00)
23865CI-ITERATION 3:
23866 -529.225928290 0.000000033657 ( 0.00)
23867CI-ITERATION 4:
23868 -529.225928297 0.000000000219 ( 0.00)
23869 CI-PROBLEM SOLVED
23870 DENSITIES MADE
23871 E(CAS)= -529.225928297 Eh DE= -8.646859e-05
23872 --- Energy gap subspaces: Ext-Act = -1.813 Act-Int = -0.710
23873 N(occ)= 1.99074 1.98282 1.97286 1.00000 0.02673 0.01554 0.00926 0.00205
23874 ||g|| = 1.512572e-02 Max(G)= -5.511450e-03 Rot=24,11
23875 --- Orbital Update [SuperCI(PT)]
23876 --- Canonicalize Internal Space
23877 --- Canonicalize External Space
23878 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.003174893 Max(X)(17,16) = 0.001109113
23879 --- SFit(Active Orbitals)
23880
23881MACRO-ITERATION 4:
23882 --- Inactive Energy E0 = -516.90870846 Eh
23883CI-ITERATION 0:
23884 -529.220207114 0.026864835524 ( 0.00)
23885CI-ITERATION 1:
23886 -529.225904967 0.000186810105 ( 0.00)
23887CI-ITERATION 2:
23888 -529.225945907 0.000003046870 ( 0.00)
23889CI-ITERATION 3:
23890 -529.225946553 0.000000033653 ( 0.00)
23891CI-ITERATION 4:
23892 -529.225946560 0.000000000219 ( 0.00)
23893 CI-PROBLEM SOLVED
23894 DENSITIES MADE
23895 E(CAS)= -529.225946560 Eh DE= -1.826281e-05
23896 --- Energy gap subspaces: Ext-Act = -1.814 Act-Int = -0.710
23897 N(occ)= 1.99073 1.98282 1.97286 1.00000 0.02673 0.01553 0.00927 0.00205
23898 ||g|| = 8.473795e-03 Max(G)= 2.738105e-03 Rot=23,16
23899 --- Orbital Update [SuperCI(PT)]
23900 --- Canonicalize Internal Space
23901 --- Canonicalize External Space
23902 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002505161 Max(X)(17,16) = 0.001255381
23903 --- SFit(Active Orbitals)
23904
23905MACRO-ITERATION 5:
23906 --- Inactive Energy E0 = -516.90839959 Eh
23907CI-ITERATION 0:
23908 -529.220217515 0.026870749965 ( 0.00)
23909CI-ITERATION 1:
23910 -529.225914908 0.000186709893 ( 0.00)
23911CI-ITERATION 2:
23912 -529.225955818 0.000003047434 ( 0.00)
23913CI-ITERATION 3:
23914 -529.225956463 0.000000033631 ( 0.00)
23915CI-ITERATION 4:
23916 -529.225956471 0.000000000219 ( 0.00)
23917 CI-PROBLEM SOLVED
23918 DENSITIES MADE
23919 E(CAS)= -529.225956471 Eh DE= -9.910857e-06
23920 --- Energy gap subspaces: Ext-Act = -1.814 Act-Int = -0.711
23921 N(occ)= 1.99073 1.98283 1.97286 1.00000 0.02673 0.01553 0.00927 0.00205
23922 ||g|| = 3.590460e-03 Max(G)= 1.154908e-03 Rot=23,16
23923 --- Orbital Update [SuperCI(PT)]
23924 --- Canonicalize Internal Space
23925 --- Canonicalize External Space
23926 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002183515 Max(X)(17,16) = 0.001102235
23927 --- SFit(Active Orbitals)
23928
23929MACRO-ITERATION 6:
23930 --- Inactive Energy E0 = -516.90808870 Eh
23931CI-ITERATION 0:
23932 -529.220219412 0.026876225183 ( 0.00)
23933CI-ITERATION 1:
23934 -529.225917059 0.000186690177 ( 0.00)
23935CI-ITERATION 2:
23936 -529.225957962 0.000003048386 ( 0.00)
23937CI-ITERATION 3:
23938 -529.225958607 0.000000033633 ( 0.00)
23939CI-ITERATION 4:
23940 -529.225958615 0.000000000218 ( 0.00)
23941 CI-PROBLEM SOLVED
23942 DENSITIES MADE
23943 E(CAS)= -529.225958615 Eh DE= -2.143944e-06
23944 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
23945 N(occ)= 1.99073 1.98283 1.97286 1.00000 0.02673 0.01553 0.00927 0.00205
23946 ||g|| = 1.727950e-03 Max(G)= 7.478570e-04 Rot=23,16
23947 --- Orbital Update [SuperCI(PT)]
23948 --- Canonicalize Internal Space
23949 --- Canonicalize External Space
23950 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002229887 Max(X)(17,16) = 0.001058924
23951 --- SFit(Active Orbitals)
23952
23953MACRO-ITERATION 7:
23954 --- Inactive Energy E0 = -516.90816305 Eh
23955CI-ITERATION 0:
23956 -529.220219221 0.026875167621 ( 0.00)
23957CI-ITERATION 1:
23958 -529.225916787 0.000186688888 ( 0.00)
23959CI-ITERATION 2:
23960 -529.225957690 0.000003048202 ( 0.00)
23961CI-ITERATION 3:
23962 -529.225958335 0.000000033632 ( 0.00)
23963CI-ITERATION 4:
23964 -529.225958343 0.000000000218 ( 0.00)
23965 CI-PROBLEM SOLVED
23966 DENSITIES MADE
23967 E(CAS)= -529.225958343 Eh DE= 2.719933e-07
23968 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
23969 N(occ)= 1.99073 1.98283 1.97286 1.00000 0.02673 0.01553 0.00927 0.00205
23970 ||g|| = 1.920446e-03 Max(G)= 8.062252e-04 Rot=23,16
23971 --- Orbital Update [SuperCI(PT)]
23972 --- Canonicalize Internal Space
23973 --- Canonicalize External Space
23974 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002156329 Max(X)(17,16) = 0.001013750
23975 --- SFit(Active Orbitals)
23976
23977MACRO-ITERATION 8:
23978 --- Inactive Energy E0 = -516.90843430 Eh
23979CI-ITERATION 0:
23980 -529.220218435 0.026874031646 ( 0.00)
23981CI-ITERATION 1:
23982 -529.225915982 0.000186639754 ( 0.00)
23983CI-ITERATION 2:
23984 -529.225956871 0.000003047094 ( 0.00)
23985CI-ITERATION 3:
23986 -529.225957517 0.000000033611 ( 0.00)
23987CI-ITERATION 4:
23988 -529.225957524 0.000000000218 ( 0.00)
23989 CI-PROBLEM SOLVED
23990 DENSITIES MADE
23991 E(CAS)= -529.225957524 Eh DE= 8.186541e-07
23992 --- Energy gap subspaces: Ext-Act = -1.814 Act-Int = -0.711
23993 N(occ)= 1.99073 1.98283 1.97286 1.00000 0.02673 0.01553 0.00927 0.00205
23994 ||g|| = 2.448142e-03 Max(G)= 9.744067e-04 Rot=23,16
23995 --- Orbital Update [SuperCI(PT)]
23996 --- Canonicalize Internal Space
23997 --- Canonicalize External Space
23998 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001390318 Max(X)(17,16) = 0.000577006
23999 --- SFit(Active Orbitals)
24000
24001MACRO-ITERATION 9:
24002 --- Inactive Energy E0 = -516.90807850 Eh
24003CI-ITERATION 0:
24004 -529.220218839 0.026877819635 ( 0.00)
24005CI-ITERATION 1:
24006 -529.225916671 0.000186640565 ( 0.00)
24007CI-ITERATION 2:
24008 -529.225957559 0.000003047665 ( 0.00)
24009CI-ITERATION 3:
24010 -529.225958204 0.000000033615 ( 0.00)
24011CI-ITERATION 4:
24012 -529.225958211 0.000000000218 ( 0.00)
24013 CI-PROBLEM SOLVED
24014 DENSITIES MADE
24015 E(CAS)= -529.225958211 Eh DE= -6.873991e-07
24016 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
24017 N(occ)= 1.99073 1.98283 1.97286 1.00000 0.02673 0.01553 0.00927 0.00205
24018 ||g|| = 1.629953e-03 Max(G)= -6.867547e-04 Rot=24,16
24019 --- Orbital Update [SuperCI(PT)]
24020 --- Canonicalize Internal Space
24021 --- Canonicalize External Space
24022 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000750472 Max(X)(18,13) = 0.000209490
24023 --- SFit(Active Orbitals)
24024
24025MACRO-ITERATION 10:
24026 --- Inactive Energy E0 = -516.90753430 Eh
24027CI-ITERATION 0:
24028 -529.220219106 0.026881747600 ( 0.00)
24029CI-ITERATION 1:
24030 -529.225917118 0.000186666435 ( 0.00)
24031CI-ITERATION 2:
24032 -529.225958013 0.000003048595 ( 0.00)
24033CI-ITERATION 3:
24034 -529.225958658 0.000000033626 ( 0.00)
24035CI-ITERATION 4:
24036 -529.225958666 0.000000000218 ( 0.00)
24037 CI-PROBLEM SOLVED
24038 DENSITIES MADE
24039 E(CAS)= -529.225958666 Eh DE= -4.543535e-07
24040 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
24041 N(occ)= 1.99073 1.98283 1.97286 1.00000 0.02673 0.01553 0.00927 0.00205
24042 ||g|| = 1.067814e-03 Max(G)= 3.246276e-04 Rot=149,16
24043 --- Orbital Update [SuperCI(PT)]
24044 --- Canonicalize Internal Space
24045 --- Canonicalize External Space
24046 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000621703 Max(X)(18,13) = -0.000232900
24047 --- SFit(Active Orbitals)
24048
24049MACRO-ITERATION 11:
24050 --- Inactive Energy E0 = -516.90722672 Eh
24051CI-ITERATION 0:
24052 -529.220219138 0.026884305648 ( 0.00)
24053CI-ITERATION 1:
24054 -529.225917262 0.000186685616 ( 0.00)
24055CI-ITERATION 2:
24056 -529.225958162 0.000003049231 ( 0.00)
24057CI-ITERATION 3:
24058 -529.225958808 0.000000033635 ( 0.00)
24059CI-ITERATION 4:
24060 -529.225958815 0.000000000218 ( 0.00)
24061 CI-PROBLEM SOLVED
24062 DENSITIES MADE
24063 E(CAS)= -529.225958815 Eh DE= -1.492994e-07
24064 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
24065 N(occ)= 1.99073 1.98283 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
24066 ||g|| = 3.892036e-04 Max(G)= 1.229394e-04 Rot=23,16
24067 --- Orbital Update [SuperCI(PT)]
24068 --- Canonicalize Internal Space
24069 --- Canonicalize External Space
24070 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000626449 Max(X)(18,13) = -0.000242483
24071 --- SFit(Active Orbitals)
24072
24073MACRO-ITERATION 12:
24074 --- Inactive Energy E0 = -516.90727227 Eh
24075CI-ITERATION 0:
24076 -529.220219157 0.026883696192 ( 0.00)
24077CI-ITERATION 1:
24078 -529.225917241 0.000186682177 ( 0.00)
24079CI-ITERATION 2:
24080 -529.225958140 0.000003049108 ( 0.00)
24081CI-ITERATION 3:
24082 -529.225958786 0.000000033633 ( 0.00)
24083CI-ITERATION 4:
24084 -529.225958793 0.000000000218 ( 0.00)
24085 CI-PROBLEM SOLVED
24086 DENSITIES MADE
24087 E(CAS)= -529.225958793 Eh DE= 2.206355e-08
24088 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
24089 N(occ)= 1.99073 1.98283 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
24090 ||g|| = 4.675920e-04 Max(G)= -1.599266e-04 Rot=24,16
24091 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
24092 --- FINALIZING ORBITALS ---
24093 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
24094 --- Forming Natural Orbitals
24095 --- Canonicalize Internal Space
24096 --- Canonicalize External Space
24097
24098MACRO-ITERATION 13:
24099 --- Inactive Energy E0 = -516.90727227 Eh
24100 --- All densities will be recomputed
24101CI-ITERATION 0:
24102 -529.220218569 0.026888721584 ( 0.00)
24103CI-ITERATION 1:
24104 -529.225917315 0.000186397120 ( 0.00)
24105CI-ITERATION 2:
24106 -529.225958141 0.000003045007 ( 0.00)
24107CI-ITERATION 3:
24108 -529.225958786 0.000000033571 ( 0.00)
24109CI-ITERATION 4:
24110 -529.225958793 0.000000000218 ( 0.00)
24111 CI-PROBLEM SOLVED
24112 DENSITIES MADE
24113 E(CAS)= -529.225958793 Eh DE= 1.136868e-12
24114 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
24115 N(occ)= 1.99073 1.98284 1.97286 1.00000 0.02673 0.01553 0.00927 0.00205
24116 ||g|| = 4.675944e-04 Max(G)= -1.598567e-04 Rot=24,16
24117 --- Number of divergent steps = 2
24118--------------
24119CASSCF RESULTS
24120--------------
24121
24122Final CASSCF energy : -529.225958793 Eh -14400.9705 eV
24123
24124
24125---------------------------------------------
24126CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
24127---------------------------------------------
24128
24129ROOT 0: E= -529.2259587929 Eh
24130 0.97333 [ 0]: 22210000
24131 0.00897 [ 24]: 22012000
24132 0.00805 [ 70]: 21111100
24133 0.00438 [ 634]: 02210020
24134 0.00336 [ 148]: 20210200
24135
24136
24137--------------
24138DENSITY MATRIX
24139--------------
24140
24141 0 1 2 3 4 5
24142 0 1.990731 0.000000 0.000000 0.000000 -0.000000 -0.000000
24143 1 0.000000 1.982842 -0.000000 -0.000000 0.000000 0.000000
24144 2 0.000000 -0.000000 1.972856 -0.000000 0.000000 0.000000
24145 3 0.000000 -0.000000 -0.000000 1.000000 -0.000000 0.000000
24146 4 -0.000000 0.000000 0.000000 -0.000000 0.026725 -0.000000
24147 5 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.015527
24148 6 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
24149 7 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
24150 6 7
24151 0 -0.000000 0.000000
24152 1 0.000000 0.000000
24153 2 0.000000 0.000000
24154 3 -0.000000 -0.000000
24155 4 0.000000 -0.000000
24156 5 -0.000000 0.000000
24157 6 0.009270 0.000000
24158 7 0.000000 0.002049
24159Trace of the electron density: 7.000000
24160Extracting Spin-Density from 2-RDM (MULT=2) ... done
24161
24162-------------------
24163SPIN-DENSITY MATRIX
24164-------------------
24165
24166 0 1 2 3 4 5
24167 0 0.000193 0.000004 0.000000 -0.000029 0.000002 0.000238
24168 1 0.000004 -0.000003 0.000000 -0.000008 -0.000000 0.000044
24169 2 0.000000 0.000000 -0.000001 0.000000 0.000038 -0.000000
24170 3 -0.000029 -0.000008 0.000000 0.999613 -0.000000 -0.000014
24171 4 0.000002 -0.000000 0.000038 -0.000000 0.000001 0.000000
24172 5 0.000238 0.000044 -0.000000 -0.000014 0.000000 0.000003
24173 6 -0.014797 -0.000341 0.000001 -0.000014 -0.000000 -0.000001
24174 7 0.000011 -0.000252 0.000000 -0.000000 0.000000 0.000000
24175 6 7
24176 0 -0.014797 0.000011
24177 1 -0.000341 -0.000252
24178 2 0.000001 0.000000
24179 3 -0.000014 -0.000000
24180 4 -0.000000 0.000000
24181 5 -0.000001 0.000000
24182 6 0.000193 0.000001
24183 7 0.000001 0.000000
24184Trace of the spin density: 1.000000
24185
24186-----------------
24187ENERGY COMPONENTS
24188-----------------
24189
24190One electron energy : -1017.019871791 Eh -27674.5177 eV
24191Two electron energy : 341.595792333 Eh 9295.2941 eV
24192Nuclear repulsion energy : 146.198120665 Eh 3978.2531 eV
24193 ----------------
24194 -529.225958793
24195
24196Kinetic energy : 529.179640851 Eh 14399.7101 eV
24197Potential energy : -1058.405599644 Eh -28800.6806 eV
24198Virial ratio : -2.000087528
24199 ----------------
24200 -529.225958793
24201
24202Core energy : -516.907272267 Eh -14065.7620 eV
24203
24204
24205----------------------------
24206LOEWDIN REDUCED ACTIVE MOs
24207----------------------------
24208
24209 12 13 14 15 16 17
24210 -0.67140 -0.66484 -0.51659 -0.46546 -0.33588 -0.73842
24211 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
24212 -------- -------- -------- -------- -------- --------
24213 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
24214 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
24215 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
24216 1 C pz 0.0 5.6 0.0 36.2 0.0 0.0
24217 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
24218 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
24219 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
24220 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
24221 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
24222 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
24223 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
24224 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
24225 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
24226 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
24227 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
24228
24229 18 19 20 21 22 23
24230 -1.04708 -0.61304 -0.18105 0.52669 1.06248 0.80317
24231 1.98284 1.97286 1.00000 0.02673 0.01553 0.00927
24232 -------- -------- -------- -------- -------- --------
24233 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
24234 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
24235 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
24236 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
24237 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
24238 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
24239 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
24240 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
24241 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
24242 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
24243 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
24244 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
24245 3 P px 0.0 0.2 0.0 0.9 0.0 24.1
24246 3 P py 0.0 0.6 0.0 2.7 0.0 8.3
24247 4 O s 1.9 0.0 0.0 0.0 5.5 0.0
24248 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
24249 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
24250
24251 24 25 26 27 28 29
24252 1.87512 0.05996 0.15982 0.22548 0.27502 0.29592
24253 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
24254 -------- -------- -------- -------- -------- --------
24255 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
24256 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
24257 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
24258 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
24259 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
24260 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
24261 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
24262 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
24263 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
24264 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
24265 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
24266 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
24267 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
24268 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
24269 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
24270 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
24271 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
24272 3 P py 0.0 0.0 21.4 6.3 5.3 0.0
24273 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
24274 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
24275 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
24276 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
24277 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
24278 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
24279 4 O dxy 33.2 0.0 0.0 0.0 0.0 0.0
24280 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
24281
24282
24283-------------------------------------------------------------
24284 Forming the transition density ... done in 0.000396 sec
24285-------------------------------------------------------------
24286
24287
24288
24289==========================================
24290CASSCF UV, CD spectra and dipole moments
24291==========================================
24292-------------------
24293ABSORPTION SPECTRUM
24294-------------------
24295
24296Center of mass = ( 0.0000, -0.0000, -0.0000)
24297Nuclear contribution to the dipole moment = -1.798552, -1.049199, 0.000035 au
24298
24299Calculating the Dipole integrals ... done
24300Transforming integrals ... done
24301Calculating the Linear Momentum integrals ... done
24302Transforming integrals ... done
24303Calculating the Angular Momentum integrals ... done
24304Transforming integrals ... done
24305
24306------------------------------------------------------------------------------
24307 DIPOLE MOMENTS
24308------------------------------------------------------------------------------
24309 Root Block TX TY TZ |T|
24310 (Debye) (Debye) (Debye) (Debye)
24311------------------------------------------------------------------------------
24312 0 0 -0.09834 -0.05563 -0.00023 0.11299
24313
24314--------------
24315CASSCF TIMINGS
24316--------------
24317
24318Total time ... 53.2 sec
24319Sum of individual times ... 53.0 sec ( 99.6%)
24320
24321Calculation of AO operators
24322 F(Core) operator ... 10.1 sec ( 18.9%)
24323 G(Act) operator ... 10.0 sec ( 18.7%)
24324 J(AO) operators ... 0.0 sec ( 0.0%)
24325Calculation of MO transformed quantities
24326 J(MO) operators ... 31.7 sec ( 59.6%)
24327 (pq|rs) integrals ... 0.0 sec ( 0.0%)
24328 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
24329Configuration interaction steps
24330 CI-setup phase ... 0.0 sec ( 0.0%)
24331 CI-solution phase ... 1.1 sec ( 2.1%)
24332 Generation of densities ... 0.0 sec ( 0.1%)
24333Orbital improvement steps
24334 Orbital gradient ... 0.0 sec ( 0.0%)
24335 O(1) converger ... 0.1 sec ( 0.1%)
24336Properties ... 0.0 sec ( 0.0%)
24337 SOC integral calculation ... 0.0 sec ( 0.0%)
24338 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
24339 SOC RMEs ... 0.0 sec ( 0.0%)
24340
24341Maximum memory used throughout the entire CASSCF-calculation: 113.5 MB
24342
24343------------------------- --------------------
24344FINAL SINGLE POINT ENERGY -529.225958792897
24345------------------------- --------------------
24346
24347
24348
24349 ************************************************************
24350 * Program running with 4 parallel MPI-processes *
24351 * working on a common directory *
24352 ************************************************************
24353------------------------------------------------------------------------------
24354 ORCA SCF GRADIENT CALCULATION
24355------------------------------------------------------------------------------
24356
24357Gradient of the Hartree-Fock SCF energy:
24358Hartree-Fock type ... CASSCF
24359Number of electrons in CAS ... 7
24360Number of orbitals in CAS ... 8
24361File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
24362Number of operators ... 1
24363Number of atoms ... 6
24364Basis set dimensions ... 159
24365Integral neglect threshold ... 1.0e-13
24366Integral primitive cutoff ... 1.0e-14
24367SHARK Integral package ... ON
24368
24369Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
24370HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
24371Two-Electron gradient (SHARK) ... done ( 6.4 sec)
24372
24373------------------
24374CARTESIAN GRADIENT
24375------------------
24376
24377 1 C : 0.000035239 -0.000043629 0.000011256
24378 2 C : -0.000061183 0.000018769 0.000008840
24379 3 C : -0.000047379 0.000013567 0.000008484
24380 4 P : 0.000118851 0.000013376 -0.000019121
24381 5 O : -0.000045528 -0.000002083 -0.000009459
24382 6 - : 0.000000000 0.000000000 0.000000000
24383
24384Difference to translation invariance:
24385 : -0.0000000000 -0.0000000000 0.0000000000
24386
24387Difference to rotation invariance:
24388 : -0.0000343170 0.0000587035 -0.0001417762
24389
24390Norm of the cartesian gradient ... 0.0001636557
24391RMS gradient ... 0.0000385740
24392MAX gradient ... 0.0001188509
24393
24394-------
24395TIMINGS
24396-------
24397
24398Total SCF gradient time ... 6.541 sec
24399
24400One electron gradient .... 0.019 sec ( 0.3%)
24401Two electron gradient .... 6.414 sec ( 98.1%)
24402
24403Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
24404------------------------------------------------------------------------------
24405 ORCA GEOMETRY RELAXATION STEP
24406------------------------------------------------------------------------------
24407
24408Reading the OPT-File ....done
24409Number of atoms .... 6
24410Number of degrees of freedom .... 18
24411Current Energy .... -529.225958793 Eh
24412Current gradient norm .... 0.000163656 Eh/bohr
24413# of structures/gradients available .... 28
24414# of structures/gradients to be used .... 10
24415First structure used .... 18
24416Maximum allowed component of the step .... 0.300
24417Making redundant internal coordinates ... done
24418Evaluating the coordinates ... done
24419Calculating the B-matrix .... done
24420Evaluating the initial hessian ... done
24421Transforming the gradients ....done
24422Building the approximate hessian ....(BFGS)done
24423Eigenvalues of the approximate hessian:
24424 0.115194 0.362594 1.077019 3.697717 4.691111 7.266648
24425 8.683966 12.393126 13.007205 20.960395 24.963796 39.884195
24426 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
24427
24428computing the step ....done
24429
24430The length of the step is .... 0.000334
24431Storing new coordinates ....done
24432The predicted energy change is .... -0.000000021
24433Previously predicted energy change .... -0.000064329
24434Actually observed energy change .... -0.000063539
24435Ratio of predicted to observed change .... 0.987726883
24436
24437 .--------------------.
24438 ----------------------|Geometry convergence|-------------------------
24439 Item value Tolerance Converged
24440 ---------------------------------------------------------------------
24441 Energy change -0.0000635392 0.0000000100 NO
24442 RMS gradient 0.0000385740 0.0000080000 NO
24443 MAX gradient 0.0001188509 0.0000300000 NO
24444 RMS step 0.0000786185 0.0001000000 YES
24445 MAX step 0.0001945998 0.0002000000 YES
24446 -------------------------------------------------------------------------
24447
24448The optimization has not yet converged - more geometry cycles are needed
24449
24450
24451 *************************************************************
24452 * GEOMETRY OPTIMIZATION CYCLE 29 *
24453 *************************************************************
24454---------------------------------
24455CARTESIAN COORDINATES (ANGSTROEM)
24456---------------------------------
24457 C -1.630432 -0.950798 0.000010
24458 C -0.524215 -0.307386 0.000055
24459 C 0.565090 0.328892 0.000064
24460 P 1.969495 1.148928 -0.000045
24461 O -2.619584 -1.526777 -0.000050
24462 - 0.001451 -0.037368 -0.006531
24463
24464----------------------------
24465CARTESIAN COORDINATES (A.U.)
24466----------------------------
24467 NO LB ZA FRAG MASS X Y Z
24468 0 C 6.0000 0 12.011 -3.081070 -1.796747 0.000019
24469 1 C 6.0000 0 12.011 -0.990623 -0.580876 0.000104
24470 2 C 6.0000 0 12.011 1.067865 0.621515 0.000120
24471 3 P 15.0000 0 30.974 3.721807 2.171159 -0.000084
24472 4 O 8.0000 0 15.999 -4.950296 -2.885190 -0.000094
24473 5 - 0.0000 0 0.000 0.002742 -0.070615 -0.012341
24474
24475--------------------------------
24476INTERNAL COORDINATES (ANGSTROEM)
24477--------------------------------
24478 C 0 0 0 0.000000000000 0.00000000 0.00000000
24479 C 1 0 0 1.279724305546 0.00000000 0.00000000
24480 C 2 1 0 1.261521038468 179.89384168 0.00000000
24481 P 3 2 1 1.626288270120 179.99004257 205.92133829
24482 O 1 2 3 1.144628199207 179.97155123 177.17163720
24483 - 2 1 5 0.590997644174 176.93687198 10.11562121
24484
24485---------------------------
24486INTERNAL COORDINATES (A.U.)
24487---------------------------
24488 C 0 0 0 0.000000000000 0.00000000 0.00000000
24489 C 1 0 0 2.418328464405 0.00000000 0.00000000
24490 C 2 1 0 2.383929274885 179.89384168 0.00000000
24491 P 3 2 1 3.073239445335 179.99004257 205.92133829
24492 O 1 2 3 2.163033821664 179.97155123 177.17163720
24493 - 2 1 5 1.116823693282 176.93687198 10.11562121
24494
24495
24496
24497 ************************************************************
24498 * Program running with 4 parallel MPI-processes *
24499 * working on a common directory *
24500 ************************************************************
24501------------------------------------------------------------------------------
24502 ___
24503 / \ - P O W E R E D B Y -
24504 / \
24505 | | | _ _ __ _____ __ __
24506 | | | | | | | / \ | _ \ | | / |
24507 \ \/ | | | | / \ | | | | | | / /
24508 / \ \ | |__| | / /\ \ | |_| | | |/ /
24509 | | | | __ | / /__\ \ | / | \
24510 | | | | | | | | __ | | \ | |\ \
24511 \ / | | | | | | | | | |\ \ | | \ \
24512 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
24513
24514 - O R C A' S B I G F R I E N D -
24515 &
24516 - I N T E G R A L F E E D E R -
24517
24518 v1 FN, 2020, v2 2021
24519------------------------------------------------------------------------------
24520
24521
24522Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
24523----------------------
24524SHARK INTEGRAL PACKAGE
24525----------------------
24526
24527Number of atoms ... 6
24528Number of basis functions ... 208
24529Number of shells ... 92
24530Maximum angular momentum ... 3
24531Integral batch strategy ... SHARK/LIBINT Hybrid
24532RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
24533Printlevel ... 1
24534Contraction scheme used ... PARTIAL GENERAL contraction
24535Coulomb Range Separation ... NOT USED
24536Exchange Range Separation ... NOT USED
24537Finite Nucleus Model ... NOT USED
24538Auxiliary Coulomb fitting basis ... NOT available
24539Auxiliary J/K fitting basis ... NOT available
24540Auxiliary Correlation fitting basis ... NOT available
24541Auxiliary 'external' fitting basis ... NOT available
24542Integral threshold ... 1.000000e-13
24543Primitive cut-off ... 1.000000e-14
24544Primitive pair pre-selection threshold ... 1.000000e-14
24545
24546Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
24547Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
24548Organizing shell pair data ... done ( 0.0 sec)
24549Shell pair information
24550Total number of shell pairs ... 4278
24551Shell pairs after pre-screening ... 3158
24552Total number of primitive shell pairs ... 5062
24553Primitive shell pairs kept ... 3651
24554 la=0 lb=0: 888 shell pairs
24555 la=1 lb=0: 893 shell pairs
24556 la=1 lb=1: 207 shell pairs
24557 la=2 lb=0: 507 shell pairs
24558 la=2 lb=1: 207 shell pairs
24559 la=2 lb=2: 62 shell pairs
24560 la=3 lb=0: 233 shell pairs
24561 la=3 lb=1: 93 shell pairs
24562 la=3 lb=2: 53 shell pairs
24563 la=3 lb=3: 15 shell pairs
24564
24565Calculating one electron integrals ... done ( 0.0 sec)
24566Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.202438964546 Eh
24567
24568SHARK setup successfully completed in 0.2 seconds
24569
24570Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
24571
24572
24573 ************************************************************
24574 * Program running with 4 parallel MPI-processes *
24575 * working on a common directory *
24576 ************************************************************
24577
24578Diagonalization of the overlap matrix:
24579Smallest eigenvalue ... 1.783e-05
24580Time for diagonalization ... 0.004 sec
24581Threshold for overlap eigenvalues ... 1.000e-08
24582Number of eigenvalues below threshold ... 0
24583Time for construction of square roots ... 0.002 sec
24584Total time needed ... 0.006 sec
24585
24586
24587
24588 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
24589
24590
24591
24592 ************************************************************
24593 * Program running with 4 parallel MPI-processes *
24594 * working on a common directory *
24595 ************************************************************
24596-------------------------------------------------------------------------------
24597 ORCA-CASSCF
24598-------------------------------------------------------------------------------
24599
24600Setting up the integral package ... done
24601Building the CAS space ... done (1016 configurations for Mult=2)
24602----------------
24603GENERAL CI SETUP
24604----------------
24605
24606Checking configurations ... done
24607Determining NSOMO,NDOMO and NVMO ... done
24608Building up the tree ... done
24609Building N-1 electron tree ... done
24610Building RI configuration space ... done
24611Analyzing the RI configuration space ... done
24612Determining NDOMO,NSOMO,NVMO for RI space ... done
24613Determination of address arrays ... done
24614Looking for max. no of open shells ... done
24615Setting up coupling coefficient container ... Memory for address arrays ... done
24616Make address arrays ... done
24617Memory for buffers ... done
24618Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
24619Trivial cases - DOMO's ... done ( 0.0 MB)
24620Number of open shells ... 1
24621domo->virtual excitations ... done ( 0.0 MB)
24622domo->somo excitations ... done ( 0.0 MB)
24623somo->virtual excitations ... done ( 0.0 MB)
24624somo->somo excitations ... done ( 0.0 MB)
24625Number of open shells ... 3
24626domo->virtual excitations ... done ( 0.0 MB)
24627domo->somo excitations ... done ( 0.0 MB)
24628somo->virtual excitations ... done ( 0.0 MB)
24629somo->somo excitations ... done ( 0.0 MB)
24630Number of open shells ... 5
24631domo->virtual excitations ... done ( 0.0 MB)
24632domo->somo excitations ... done ( 0.0 MB)
24633somo->virtual excitations ... done ( 0.0 MB)
24634somo->somo excitations ... done ( 0.0 MB)
24635Number of open shells ... 7
24636domo->virtual excitations ... done ( 0.1 MB)
24637domo->somo excitations ... done ( 0.1 MB)
24638somo->virtual excitations ... done ( 0.1 MB)
24639somo->somo excitations ... done ( 0.1 MB)
24640Coupling container construction done
24641done
24642Now recording sub-block dimensions ... done
24643Memory used for TGeneralCI arrays = 0.7 MB
24644 Original space = 0.0
24645 RI space = 0.0
24646 Address arrays = 0.1
24647 Coupling coeffs = 0.5
24648Multiplicity ... 2
24649# of electrons ... 7
24650# of orbitals ... 8
24651# of roots requested ... 1
24652Configuration space:
24653# of configurations ... 1016
24654# of CSF's ... 2352
24655# of rejected configurations ... 0
24656Min. # of SOMOs ... 1
24657Max. # of SOMOs ... 7
24658Max. # of DOMOs ... 3
24659Max. # of VMOs ... 4
24660RI Configuration space:
24661# of configurations ... 1016
24662# of CSF's ... 2352
24663# of rejected configurations ... 0
24664Min. # of SOMOs ... 0
24665Max. # of SOMOs ... 7
24666Max. # of DOMOs ... 3
24667Max. # of VMOs ... 4
24668(N-1) Electron Configuration space:
24669# of configurations ... 784
24670CSF dimensions:
24671 1 SOMOs give 1 CSFs
24672 3 SOMOs give 2 CSFs
24673 5 SOMOs give 5 CSFs
24674 7 SOMOs give 14 CSFs
24675
24676
24677SYSTEM-SPECIFIC SETTINGS:
24678Number of active electrons ... 7
24679Number of active orbitals ... 8
24680Total number of electrons ... 41
24681Total number of orbitals ... 159
24682
24683Determined orbital ranges:
24684 Internal 0 - 16 ( 17 orbitals)
24685 Active 17 - 24 ( 8 orbitals)
24686 External 25 - 158 ( 134 orbitals)
24687Number of rotation parameters ... 3486
24688
24689CI-STEP:
24690CI strategy ... General CI
24691Number of multiplicity blocks ... 1
24692BLOCK 1 WEIGHT= 1.0000
24693 Multiplicity ... 2
24694 #(Configurations) ... 1016
24695 #(CSFs) ... 2352
24696 #(Roots) ... 1
24697 ROOT=0 WEIGHT= 1.000000
24698
24699 PrintLevel ... 1
24700 N(GuessMat) ... 512
24701 MaxDim(CI) ... 10
24702 MaxIter(CI) ... 64
24703 Energy Tolerance CI ... 1.00e-08
24704 Residual Tolerance CI ... 1.00e-08
24705 Shift(CI) ... 1.00e-04
24706
24707INTEGRAL-TRANSFORMATION-STEP:
24708 Algorithm ... EXACT
24709
24710ORBITAL-IMPROVEMENT-STEP:
24711 Algorithm ... SuperCI(PT)
24712 Default Parametrization ... CAYLEY
24713 Act-Act rotations ... depends on algorithm used
24714
24715 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
24716 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
24717
24718 MaxRot ... 2.00e-01
24719 Max. no of vectors (DIIS) ... 15
24720 DThresh (cut-off) metric ... 1.00e-06
24721 Switch step at gradient ... 3.00e-02
24722 Switch step at iteration ... 50
24723 Switch step to ... SuperCI(PT)
24724
24725SCF-SETTINGS:
24726 Incremental ... on
24727 RIJCOSX approximation ... off
24728 RI-JK approximation ... off
24729 AO integral handling ... DIRECT
24730 Integral Neglect Thresh ... 1.00e-13
24731 Primitive cutoff TCut ... 1.00e-14
24732 Energy convergence tolerance ... 1.00e-07
24733 Orbital gradient convergence ... 1.00e-05
24734 Max. number of iterations ... 75
24735
24736
24737FINAL ORBITALS:
24738 Active Orbitals ... natural
24739 Internal Orbitals ... canonical
24740 External Orbitals ... canonical
24741
24742------------------
24743CAS-SCF ITERATIONS
24744------------------
24745
24746
24747MACRO-ITERATION 1:
24748 --- Inactive Energy E0 = -516.90711501 Eh
24749CI-ITERATION 0:
24750 -529.220218515 0.026887896230 ( 0.00)
24751CI-ITERATION 1:
24752 -529.225917104 0.000186369767 ( 0.00)
24753CI-ITERATION 2:
24754 -529.225957922 0.000003043977 ( 0.00)
24755CI-ITERATION 3:
24756 -529.225958567 0.000000033559 ( 0.00)
24757CI-ITERATION 4:
24758 -529.225958574 0.000000000218 ( 0.00)
24759 CI-PROBLEM SOLVED
24760 DENSITIES MADE
24761
24762 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
24763
24764BLOCK 1 MULT= 2 NROOTS= 1
24765ROOT 0: E= -529.2259585741 Eh
24766 0.97333 [ 0]: 22210000
24767 0.00897 [ 24]: 22012000
24768 0.00805 [ 70]: 21111100
24769 0.00438 [ 634]: 02210020
24770 0.00336 [ 148]: 20210200
24771
24772 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
24773
24774 E(CAS)= -529.225958574 Eh DE= 0.000000e+00
24775 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
24776 N(occ)= 1.99073 1.98284 1.97286 1.00000 0.02673 0.01553 0.00927 0.00205
24777 ||g|| = 4.075816e-03 Max(G)= 2.225614e-03 Rot=23,3
24778 --- Orbital Update [SuperCI(PT)]
24779 --- Canonicalize Internal Space
24780 --- Canonicalize External Space
24781 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000639276 Max(X)(18,13) = -0.000226249
24782 --- SFit(Active Orbitals)
24783
24784MACRO-ITERATION 2:
24785 --- Inactive Energy E0 = -516.90707962 Eh
24786CI-ITERATION 0:
24787 -529.220218657 0.026889658191 ( 0.00)
24788CI-ITERATION 1:
24789 -529.225917368 0.000186375973 ( 0.00)
24790CI-ITERATION 2:
24791 -529.225958187 0.000003044288 ( 0.00)
24792CI-ITERATION 3:
24793 -529.225958832 0.000000033564 ( 0.00)
24794CI-ITERATION 4:
24795 -529.225958839 0.000000000218 ( 0.00)
24796 CI-PROBLEM SOLVED
24797 DENSITIES MADE
24798 E(CAS)= -529.225958839 Eh DE= -2.650980e-07
24799 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
24800 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
24801 ||g|| = 7.286545e-04 Max(G)= 1.573409e-04 Rot=121,12
24802 --- Orbital Update [SuperCI(PT)]
24803 --- Canonicalize Internal Space
24804 --- Canonicalize External Space
24805 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000641146 Max(X)(18,13) = -0.000264433
24806 --- SFit(Active Orbitals)
24807
24808MACRO-ITERATION 3:
24809 --- Inactive Energy E0 = -516.90700543 Eh
24810CI-ITERATION 0:
24811 -529.220218649 0.026890248557 ( 0.00)
24812CI-ITERATION 1:
24813 -529.225917396 0.000186379884 ( 0.00)
24814CI-ITERATION 2:
24815 -529.225958217 0.000003044401 ( 0.00)
24816CI-ITERATION 3:
24817 -529.225958862 0.000000033565 ( 0.00)
24818CI-ITERATION 4:
24819 -529.225958869 0.000000000218 ( 0.00)
24820 CI-PROBLEM SOLVED
24821 DENSITIES MADE
24822 E(CAS)= -529.225958869 Eh DE= -2.948752e-08
24823 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
24824 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
24825 ||g|| = 3.974071e-04 Max(G)= 7.838678e-05 Rot=121,12
24826 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
24827 --- FINALIZING ORBITALS ---
24828 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
24829 --- Forming Natural Orbitals
24830 --- Canonicalize Internal Space
24831 --- Canonicalize External Space
24832
24833MACRO-ITERATION 4:
24834 --- Inactive Energy E0 = -516.90700543 Eh
24835 --- All densities will be recomputed
24836CI-ITERATION 0:
24837 -529.220218648 0.026890289699 ( 0.00)
24838CI-ITERATION 1:
24839 -529.225917397 0.000186377785 ( 0.00)
24840CI-ITERATION 2:
24841 -529.225958217 0.000003044312 ( 0.00)
24842CI-ITERATION 3:
24843 -529.225958862 0.000000033564 ( 0.00)
24844CI-ITERATION 4:
24845 -529.225958869 0.000000000218 ( 0.00)
24846 CI-PROBLEM SOLVED
24847 DENSITIES MADE
24848 E(CAS)= -529.225958869 Eh DE= 7.958079e-13
24849 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
24850 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
24851 ||g|| = 3.974071e-04 Max(G)= 7.841083e-05 Rot=121,12
24852--------------
24853CASSCF RESULTS
24854--------------
24855
24856Final CASSCF energy : -529.225958869 Eh -14400.9705 eV
24857
24858
24859---------------------------------------------
24860CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
24861---------------------------------------------
24862
24863ROOT 0: E= -529.2259588687 Eh
24864 0.97333 [ 0]: 22210000
24865 0.00897 [ 24]: 22012000
24866 0.00805 [ 70]: 21111100
24867 0.00438 [ 634]: 02210020
24868 0.00336 [ 148]: 20210200
24869
24870
24871--------------
24872DENSITY MATRIX
24873--------------
24874
24875 0 1 2 3 4 5
24876 0 1.990734 -0.000000 0.000000 0.000000 0.000000 0.000000
24877 1 -0.000000 1.982842 0.000000 -0.000000 -0.000000 -0.000000
24878 2 0.000000 0.000000 1.972854 0.000000 -0.000000 0.000000
24879 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 0.000000
24880 4 0.000000 -0.000000 -0.000000 -0.000000 0.026727 0.000000
24881 5 0.000000 -0.000000 0.000000 0.000000 0.000000 0.015527
24882 6 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
24883 7 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
24884 6 7
24885 0 -0.000000 0.000000
24886 1 -0.000000 -0.000000
24887 2 -0.000000 -0.000000
24888 3 -0.000000 -0.000000
24889 4 -0.000000 0.000000
24890 5 -0.000000 0.000000
24891 6 0.009266 -0.000000
24892 7 -0.000000 0.002049
24893Trace of the electron density: 7.000000
24894Extracting Spin-Density from 2-RDM (MULT=2) ... done
24895
24896-------------------
24897SPIN-DENSITY MATRIX
24898-------------------
24899
24900 0 1 2 3 4 5
24901 0 0.000193 0.000004 0.000000 0.000031 0.000003 0.000238
24902 1 0.000004 -0.000003 0.000000 0.000009 -0.000000 0.000044
24903 2 0.000000 0.000000 -0.000001 -0.000000 0.000039 -0.000000
24904 3 0.000031 0.000009 -0.000000 0.999613 0.000000 0.000016
24905 4 0.000003 -0.000000 0.000039 0.000000 0.000001 0.000000
24906 5 0.000238 0.000044 -0.000000 0.000016 0.000000 0.000003
24907 6 -0.014796 -0.000341 0.000001 0.000015 -0.000000 -0.000001
24908 7 0.000010 -0.000252 0.000000 0.000000 0.000000 0.000000
24909 6 7
24910 0 -0.014796 0.000010
24911 1 -0.000341 -0.000252
24912 2 0.000001 0.000000
24913 3 0.000015 0.000000
24914 4 -0.000000 0.000000
24915 5 -0.000001 0.000000
24916 6 0.000193 0.000001
24917 7 0.000001 0.000000
24918Trace of the spin density: 1.000000
24919
24920-----------------
24921ENERGY COMPONENTS
24922-----------------
24923
24924One electron energy : -1017.028829203 Eh -27674.7614 eV
24925Two electron energy : 341.600431370 Eh 9295.4203 eV
24926Nuclear repulsion energy : 146.202438965 Eh 3978.3706 eV
24927 ----------------
24928 -529.225958869
24929
24930Kinetic energy : 529.180199027 Eh 14399.7253 eV
24931Potential energy : -1058.406157895 Eh -28800.6958 eV
24932Virial ratio : -2.000086473
24933 ----------------
24934 -529.225958869
24935
24936Core energy : -516.907005430 Eh -14065.7547 eV
24937
24938
24939----------------------------
24940LOEWDIN REDUCED ACTIVE MOs
24941----------------------------
24942
24943 12 13 14 15 16 17
24944 -0.67139 -0.66483 -0.51660 -0.46546 -0.33588 -0.73847
24945 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
24946 -------- -------- -------- -------- -------- --------
24947 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
24948 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
24949 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
24950 1 C pz 0.0 5.6 0.0 36.2 0.0 0.0
24951 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
24952 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
24953 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
24954 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
24955 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
24956 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
24957 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
24958 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
24959 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
24960 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
24961 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
24962
24963 18 19 20 21 22 23
24964 -1.04713 -0.61304 -0.18106 0.52665 1.06247 0.80338
24965 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
24966 -------- -------- -------- -------- -------- --------
24967 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
24968 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
24969 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
24970 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
24971 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
24972 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
24973 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
24974 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
24975 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
24976 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
24977 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
24978 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
24979 3 P px 0.0 0.2 0.0 0.9 0.0 24.1
24980 3 P py 0.0 0.6 0.0 2.7 0.0 8.3
24981 4 O s 1.9 0.0 0.0 0.0 5.5 0.0
24982 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
24983 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
24984
24985 24 25 26 27 28 29
24986 1.87523 0.05997 0.15983 0.22547 0.27502 0.29591
24987 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
24988 -------- -------- -------- -------- -------- --------
24989 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
24990 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
24991 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
24992 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
24993 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
24994 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
24995 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
24996 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
24997 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
24998 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
24999 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
25000 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
25001 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
25002 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.1
25003 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
25004 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
25005 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
25006 3 P py 0.0 0.0 21.4 6.3 5.3 0.0
25007 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
25008 3 P dx2y2 0.0 0.0 16.6 0.6 0.5 0.0
25009 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
25010 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
25011 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
25012 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
25013 4 O dxy 33.2 0.0 0.0 0.0 0.0 0.0
25014 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
25015
25016
25017-------------------------------------------------------------
25018 Forming the transition density ... done in 0.000392 sec
25019-------------------------------------------------------------
25020
25021
25022
25023==========================================
25024CASSCF UV, CD spectra and dipole moments
25025==========================================
25026-------------------
25027ABSORPTION SPECTRUM
25028-------------------
25029
25030Center of mass = ( 0.0000, -0.0000, -0.0000)
25031Nuclear contribution to the dipole moment = -1.798471, -1.049158, 0.000032 au
25032
25033Calculating the Dipole integrals ... done
25034Transforming integrals ... done
25035Calculating the Linear Momentum integrals ... done
25036Transforming integrals ... done
25037Calculating the Angular Momentum integrals ... done
25038Transforming integrals ... done
25039
25040------------------------------------------------------------------------------
25041 DIPOLE MOMENTS
25042------------------------------------------------------------------------------
25043 Root Block TX TY TZ |T|
25044 (Debye) (Debye) (Debye) (Debye)
25045------------------------------------------------------------------------------
25046 0 0 -0.09831 -0.05534 -0.00020 0.11282
25047
25048--------------
25049CASSCF TIMINGS
25050--------------
25051
25052Total time ... 17.2 sec
25053Sum of individual times ... 17.0 sec ( 99.1%)
25054
25055Calculation of AO operators
25056 F(Core) operator ... 3.4 sec ( 19.9%)
25057 G(Act) operator ... 3.4 sec ( 19.7%)
25058 J(AO) operators ... 0.0 sec ( 0.0%)
25059Calculation of MO transformed quantities
25060 J(MO) operators ... 9.8 sec ( 57.2%)
25061 (pq|rs) integrals ... 0.0 sec ( 0.0%)
25062 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
25063Configuration interaction steps
25064 CI-setup phase ... 0.0 sec ( 0.0%)
25065 CI-solution phase ... 0.4 sec ( 2.0%)
25066 Generation of densities ... 0.0 sec ( 0.1%)
25067Orbital improvement steps
25068 Orbital gradient ... 0.0 sec ( 0.0%)
25069 O(1) converger ... 0.0 sec ( 0.1%)
25070Properties ... 0.0 sec ( 0.0%)
25071 SOC integral calculation ... 0.0 sec ( 0.0%)
25072 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
25073 SOC RMEs ... 0.0 sec ( 0.0%)
25074
25075Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
25076
25077------------------------- --------------------
25078FINAL SINGLE POINT ENERGY -529.225958868723
25079------------------------- --------------------
25080
25081
25082
25083 ************************************************************
25084 * Program running with 4 parallel MPI-processes *
25085 * working on a common directory *
25086 ************************************************************
25087------------------------------------------------------------------------------
25088 ORCA SCF GRADIENT CALCULATION
25089------------------------------------------------------------------------------
25090
25091Gradient of the Hartree-Fock SCF energy:
25092Hartree-Fock type ... CASSCF
25093Number of electrons in CAS ... 7
25094Number of orbitals in CAS ... 8
25095File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
25096Number of operators ... 1
25097Number of atoms ... 6
25098Basis set dimensions ... 159
25099Integral neglect threshold ... 1.0e-13
25100Integral primitive cutoff ... 1.0e-14
25101SHARK Integral package ... ON
25102
25103Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
25104HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
25105Two-Electron gradient (SHARK) ... done ( 6.4 sec)
25106
25107------------------
25108CARTESIAN GRADIENT
25109------------------
25110
25111 1 C : 0.000027783 0.000015661 0.000021840
25112 2 C : 0.000002866 -0.000017950 0.000003339
25113 3 C : 0.000085474 0.000101895 0.000013772
25114 4 P : -0.000055686 -0.000060755 -0.000018473
25115 5 O : -0.000060435 -0.000038850 -0.000020478
25116 6 - : 0.000000000 0.000000000 0.000000000
25117
25118Difference to translation invariance:
25119 : -0.0000000000 -0.0000000000 0.0000000000
25120
25121Difference to rotation invariance:
25122 : -0.0000136636 0.0000232908 -0.0000104619
25123
25124Norm of the cartesian gradient ... 0.0001800783
25125RMS gradient ... 0.0000424449
25126MAX gradient ... 0.0001018947
25127
25128-------
25129TIMINGS
25130-------
25131
25132Total SCF gradient time ... 6.528 sec
25133
25134One electron gradient .... 0.019 sec ( 0.3%)
25135Two electron gradient .... 6.406 sec ( 98.1%)
25136
25137Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
25138------------------------------------------------------------------------------
25139 ORCA GEOMETRY RELAXATION STEP
25140------------------------------------------------------------------------------
25141
25142Reading the OPT-File ....done
25143Number of atoms .... 6
25144Number of degrees of freedom .... 18
25145Current Energy .... -529.225958869 Eh
25146Current gradient norm .... 0.000180078 Eh/bohr
25147# of structures/gradients available .... 29
25148# of structures/gradients to be used .... 10
25149First structure used .... 19
25150Maximum allowed component of the step .... 0.300
25151Making redundant internal coordinates ... done
25152Evaluating the coordinates ... done
25153Calculating the B-matrix .... done
25154Evaluating the initial hessian ... done
25155Transforming the gradients ....done
25156Building the approximate hessian ....(BFGS)done
25157Eigenvalues of the approximate hessian:
25158 0.120872 0.560761 1.146257 3.645916 5.970374 7.355153
25159 9.392460 12.410098 13.070891 21.356946 25.312228 40.195649
25160 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
25161
25162computing the step ....done
25163
25164The length of the step is .... 0.000133
25165Storing new coordinates ....done
25166The predicted energy change is .... -0.000000007
25167Previously predicted energy change .... -0.000000021
25168Actually observed energy change .... -0.000000076
25169Ratio of predicted to observed change .... 3.685869636
25170
25171 .--------------------.
25172 ----------------------|Geometry convergence|-------------------------
25173 Item value Tolerance Converged
25174 ---------------------------------------------------------------------
25175 Energy change -0.0000000758 0.0000000100 NO
25176 RMS gradient 0.0000424449 0.0000080000 NO
25177 MAX gradient 0.0001018947 0.0000300000 NO
25178 RMS step 0.0000313220 0.0001000000 YES
25179 MAX step 0.0000582636 0.0002000000 YES
25180 -------------------------------------------------------------------------
25181
25182The optimization has not yet converged - more geometry cycles are needed
25183
25184
25185 *************************************************************
25186 * GEOMETRY OPTIMIZATION CYCLE 30 *
25187 *************************************************************
25188---------------------------------
25189CARTESIAN COORDINATES (ANGSTROEM)
25190---------------------------------
25191 C -1.630434 -0.950822 0.000002
25192 C -0.524232 -0.307396 0.000056
25193 C 0.565075 0.328867 0.000068
25194 P 1.969526 1.148956 -0.000046
25195 O -2.619598 -1.526765 -0.000046
25196 - 0.001424 -0.037384 -0.006529
25197
25198----------------------------
25199CARTESIAN COORDINATES (A.U.)
25200----------------------------
25201 NO LB ZA FRAG MASS X Y Z
25202 0 C 6.0000 0 12.011 -3.081073 -1.796793 0.000004
25203 1 C 6.0000 0 12.011 -0.990656 -0.580894 0.000107
25204 2 C 6.0000 0 12.011 1.067837 0.621469 0.000129
25205 3 P 15.0000 0 30.974 3.721865 2.171212 -0.000087
25206 4 O 8.0000 0 15.999 -4.950322 -2.885167 -0.000087
25207 5 - 0.0000 0 0.000 0.002692 -0.070645 -0.012337
25208
25209--------------------------------
25210INTERNAL COORDINATES (ANGSTROEM)
25211--------------------------------
25212 C 0 0 0 0.000000000000 0.00000000 0.00000000
25213 C 1 0 0 1.279718187324 0.00000000 0.00000000
25214 C 2 1 0 1.261515638464 179.89542566 0.00000000
25215 P 3 2 1 1.626354118364 179.99113443 212.11507169
25216 O 1 2 3 1.144620253355 179.97439703 178.95841813
25217 - 2 1 5 0.590986375439 176.93573431 12.06247193
25218
25219---------------------------
25220INTERNAL COORDINATES (A.U.)
25221---------------------------
25222 C 0 0 0 0.000000000000 0.00000000 0.00000000
25223 C 1 0 0 2.418316902640 0.00000000 0.00000000
25224 C 2 1 0 2.383919070355 179.89542566 0.00000000
25225 P 3 2 1 3.073363880483 179.99113443 212.11507169
25226 O 1 2 3 2.163018806181 179.97439703 178.95841813
25227 - 2 1 5 1.116802398458 176.93573431 12.06247193
25228
25229
25230
25231 ************************************************************
25232 * Program running with 4 parallel MPI-processes *
25233 * working on a common directory *
25234 ************************************************************
25235------------------------------------------------------------------------------
25236 ___
25237 / \ - P O W E R E D B Y -
25238 / \
25239 | | | _ _ __ _____ __ __
25240 | | | | | | | / \ | _ \ | | / |
25241 \ \/ | | | | / \ | | | | | | / /
25242 / \ \ | |__| | / /\ \ | |_| | | |/ /
25243 | | | | __ | / /__\ \ | / | \
25244 | | | | | | | | __ | | \ | |\ \
25245 \ / | | | | | | | | | |\ \ | | \ \
25246 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
25247
25248 - O R C A' S B I G F R I E N D -
25249 &
25250 - I N T E G R A L F E E D E R -
25251
25252 v1 FN, 2020, v2 2021
25253------------------------------------------------------------------------------
25254
25255
25256Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
25257----------------------
25258SHARK INTEGRAL PACKAGE
25259----------------------
25260
25261Number of atoms ... 6
25262Number of basis functions ... 208
25263Number of shells ... 92
25264Maximum angular momentum ... 3
25265Integral batch strategy ... SHARK/LIBINT Hybrid
25266RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
25267Printlevel ... 1
25268Contraction scheme used ... PARTIAL GENERAL contraction
25269Coulomb Range Separation ... NOT USED
25270Exchange Range Separation ... NOT USED
25271Finite Nucleus Model ... NOT USED
25272Auxiliary Coulomb fitting basis ... NOT available
25273Auxiliary J/K fitting basis ... NOT available
25274Auxiliary Correlation fitting basis ... NOT available
25275Auxiliary 'external' fitting basis ... NOT available
25276Integral threshold ... 1.000000e-13
25277Primitive cut-off ... 1.000000e-14
25278Primitive pair pre-selection threshold ... 1.000000e-14
25279
25280Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
25281Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
25282Organizing shell pair data ... done ( 0.0 sec)
25283Shell pair information
25284Total number of shell pairs ... 4278
25285Shell pairs after pre-screening ... 3158
25286Total number of primitive shell pairs ... 5062
25287Primitive shell pairs kept ... 3651
25288 la=0 lb=0: 888 shell pairs
25289 la=1 lb=0: 893 shell pairs
25290 la=1 lb=1: 207 shell pairs
25291 la=2 lb=0: 507 shell pairs
25292 la=2 lb=1: 207 shell pairs
25293 la=2 lb=2: 62 shell pairs
25294 la=3 lb=0: 233 shell pairs
25295 la=3 lb=1: 93 shell pairs
25296 la=3 lb=2: 53 shell pairs
25297 la=3 lb=3: 15 shell pairs
25298
25299Calculating one electron integrals ... done ( 0.0 sec)
25300Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201075447556 Eh
25301
25302SHARK setup successfully completed in 0.2 seconds
25303
25304Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
25305
25306
25307 ************************************************************
25308 * Program running with 4 parallel MPI-processes *
25309 * working on a common directory *
25310 ************************************************************
25311
25312Diagonalization of the overlap matrix:
25313Smallest eigenvalue ... 1.783e-05
25314Time for diagonalization ... 0.003 sec
25315Threshold for overlap eigenvalues ... 1.000e-08
25316Number of eigenvalues below threshold ... 0
25317Time for construction of square roots ... 0.001 sec
25318Total time needed ... 0.005 sec
25319
25320
25321
25322 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
25323
25324
25325
25326 ************************************************************
25327 * Program running with 4 parallel MPI-processes *
25328 * working on a common directory *
25329 ************************************************************
25330-------------------------------------------------------------------------------
25331 ORCA-CASSCF
25332-------------------------------------------------------------------------------
25333
25334Setting up the integral package ... done
25335Building the CAS space ... done (1016 configurations for Mult=2)
25336----------------
25337GENERAL CI SETUP
25338----------------
25339
25340Checking configurations ... done
25341Determining NSOMO,NDOMO and NVMO ... done
25342Building up the tree ... done
25343Building N-1 electron tree ... done
25344Building RI configuration space ... done
25345Analyzing the RI configuration space ... done
25346Determining NDOMO,NSOMO,NVMO for RI space ... done
25347Determination of address arrays ... done
25348Looking for max. no of open shells ... done
25349Setting up coupling coefficient container ... Memory for address arrays ... done
25350Make address arrays ... done
25351Memory for buffers ... done
25352Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
25353Trivial cases - DOMO's ... done ( 0.0 MB)
25354Number of open shells ... 1
25355domo->virtual excitations ... done ( 0.0 MB)
25356domo->somo excitations ... done ( 0.0 MB)
25357somo->virtual excitations ... done ( 0.0 MB)
25358somo->somo excitations ... done ( 0.0 MB)
25359Number of open shells ... 3
25360domo->virtual excitations ... done ( 0.0 MB)
25361domo->somo excitations ... done ( 0.0 MB)
25362somo->virtual excitations ... done ( 0.0 MB)
25363somo->somo excitations ... done ( 0.0 MB)
25364Number of open shells ... 5
25365domo->virtual excitations ... done ( 0.0 MB)
25366domo->somo excitations ... done ( 0.0 MB)
25367somo->virtual excitations ... done ( 0.0 MB)
25368somo->somo excitations ... done ( 0.0 MB)
25369Number of open shells ... 7
25370domo->virtual excitations ... done ( 0.1 MB)
25371domo->somo excitations ... done ( 0.1 MB)
25372somo->virtual excitations ... done ( 0.1 MB)
25373somo->somo excitations ... done ( 0.1 MB)
25374Coupling container construction done
25375done
25376Now recording sub-block dimensions ... done
25377Memory used for TGeneralCI arrays = 0.7 MB
25378 Original space = 0.0
25379 RI space = 0.0
25380 Address arrays = 0.1
25381 Coupling coeffs = 0.5
25382Multiplicity ... 2
25383# of electrons ... 7
25384# of orbitals ... 8
25385# of roots requested ... 1
25386Configuration space:
25387# of configurations ... 1016
25388# of CSF's ... 2352
25389# of rejected configurations ... 0
25390Min. # of SOMOs ... 1
25391Max. # of SOMOs ... 7
25392Max. # of DOMOs ... 3
25393Max. # of VMOs ... 4
25394RI Configuration space:
25395# of configurations ... 1016
25396# of CSF's ... 2352
25397# of rejected configurations ... 0
25398Min. # of SOMOs ... 0
25399Max. # of SOMOs ... 7
25400Max. # of DOMOs ... 3
25401Max. # of VMOs ... 4
25402(N-1) Electron Configuration space:
25403# of configurations ... 784
25404CSF dimensions:
25405 1 SOMOs give 1 CSFs
25406 3 SOMOs give 2 CSFs
25407 5 SOMOs give 5 CSFs
25408 7 SOMOs give 14 CSFs
25409
25410
25411SYSTEM-SPECIFIC SETTINGS:
25412Number of active electrons ... 7
25413Number of active orbitals ... 8
25414Total number of electrons ... 41
25415Total number of orbitals ... 159
25416
25417Determined orbital ranges:
25418 Internal 0 - 16 ( 17 orbitals)
25419 Active 17 - 24 ( 8 orbitals)
25420 External 25 - 158 ( 134 orbitals)
25421Number of rotation parameters ... 3486
25422
25423CI-STEP:
25424CI strategy ... General CI
25425Number of multiplicity blocks ... 1
25426BLOCK 1 WEIGHT= 1.0000
25427 Multiplicity ... 2
25428 #(Configurations) ... 1016
25429 #(CSFs) ... 2352
25430 #(Roots) ... 1
25431 ROOT=0 WEIGHT= 1.000000
25432
25433 PrintLevel ... 1
25434 N(GuessMat) ... 512
25435 MaxDim(CI) ... 10
25436 MaxIter(CI) ... 64
25437 Energy Tolerance CI ... 1.00e-08
25438 Residual Tolerance CI ... 1.00e-08
25439 Shift(CI) ... 1.00e-04
25440
25441INTEGRAL-TRANSFORMATION-STEP:
25442 Algorithm ... EXACT
25443
25444ORBITAL-IMPROVEMENT-STEP:
25445 Algorithm ... SuperCI(PT)
25446 Default Parametrization ... CAYLEY
25447 Act-Act rotations ... depends on algorithm used
25448
25449 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
25450 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
25451
25452 MaxRot ... 2.00e-01
25453 Max. no of vectors (DIIS) ... 15
25454 DThresh (cut-off) metric ... 1.00e-06
25455 Switch step at gradient ... 3.00e-02
25456 Switch step at iteration ... 50
25457 Switch step to ... SuperCI(PT)
25458
25459SCF-SETTINGS:
25460 Incremental ... on
25461 RIJCOSX approximation ... off
25462 RI-JK approximation ... off
25463 AO integral handling ... DIRECT
25464 Integral Neglect Thresh ... 1.00e-13
25465 Primitive cutoff TCut ... 1.00e-14
25466 Energy convergence tolerance ... 1.00e-07
25467 Orbital gradient convergence ... 1.00e-05
25468 Max. number of iterations ... 75
25469
25470
25471FINAL ORBITALS:
25472 Active Orbitals ... natural
25473 Internal Orbitals ... canonical
25474 External Orbitals ... canonical
25475
25476------------------
25477CAS-SCF ITERATIONS
25478------------------
25479
25480
25481MACRO-ITERATION 1:
25482 --- Inactive Energy E0 = -516.90705250 Eh
25483CI-ITERATION 0:
25484 -529.220218521 0.026890852898 ( 0.00)
25485CI-ITERATION 1:
25486 -529.225917368 0.000186389162 ( 0.00)
25487CI-ITERATION 2:
25488 -529.225958191 0.000003044701 ( 0.00)
25489CI-ITERATION 3:
25490 -529.225958835 0.000000033569 ( 0.00)
25491CI-ITERATION 4:
25492 -529.225958842 0.000000000218 ( 0.00)
25493 CI-PROBLEM SOLVED
25494 DENSITIES MADE
25495
25496 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
25497
25498BLOCK 1 MULT= 2 NROOTS= 1
25499ROOT 0: E= -529.2259588424 Eh
25500 0.97333 [ 0]: 22210000
25501 0.00897 [ 24]: 22012000
25502 0.00805 [ 70]: 21111100
25503 0.00438 [ 634]: 02210020
25504 0.00336 [ 148]: 20210200
25505
25506 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
25507
25508 E(CAS)= -529.225958842 Eh DE= 0.000000e+00
25509 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
25510 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
25511 ||g|| = 1.662725e-03 Max(G)= 8.715327e-04 Rot=23,3
25512 --- Orbital Update [SuperCI(PT)]
25513 --- Canonicalize Internal Space
25514 --- Canonicalize External Space
25515 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000675982 Max(X)(18,13) = 0.000274393
25516 --- SFit(Active Orbitals)
25517
25518MACRO-ITERATION 2:
25519 --- Inactive Energy E0 = -516.90689900 Eh
25520CI-ITERATION 0:
25521 -529.220218564 0.026891747073 ( 0.00)
25522CI-ITERATION 1:
25523 -529.225917439 0.000186396707 ( 0.00)
25524CI-ITERATION 2:
25525 -529.225958264 0.000003044896 ( 0.00)
25526CI-ITERATION 3:
25527 -529.225958909 0.000000033572 ( 0.00)
25528CI-ITERATION 4:
25529 -529.225958916 0.000000000218 ( 0.00)
25530 CI-PROBLEM SOLVED
25531 DENSITIES MADE
25532 E(CAS)= -529.225958916 Eh DE= -7.361973e-08
25533 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
25534 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
25535 ||g|| = 3.220169e-04 Max(G)= -7.993508e-05 Rot=24,15
25536 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
25537 --- FINALIZING ORBITALS ---
25538 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
25539 --- Forming Natural Orbitals
25540 --- Canonicalize Internal Space
25541 --- Canonicalize External Space
25542
25543MACRO-ITERATION 3:
25544 --- Inactive Energy E0 = -516.90689900 Eh
25545 --- All densities will be recomputed
25546CI-ITERATION 0:
25547 -529.220218562 0.026891787939 ( 0.00)
25548CI-ITERATION 1:
25549 -529.225917440 0.000186394181 ( 0.00)
25550CI-ITERATION 2:
25551 -529.225958264 0.000003044835 ( 0.00)
25552CI-ITERATION 3:
25553 -529.225958909 0.000000033571 ( 0.00)
25554CI-ITERATION 4:
25555 -529.225958916 0.000000000218 ( 0.00)
25556 CI-PROBLEM SOLVED
25557 DENSITIES MADE
25558 E(CAS)= -529.225958916 Eh DE= 6.821210e-13
25559 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
25560 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
25561 ||g|| = 3.220170e-04 Max(G)= -7.992478e-05 Rot=24,15
25562--------------
25563CASSCF RESULTS
25564--------------
25565
25566Final CASSCF energy : -529.225958916 Eh -14400.9705 eV
25567
25568
25569---------------------------------------------
25570CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
25571---------------------------------------------
25572
25573ROOT 0: E= -529.2259589160 Eh
25574 0.97333 [ 0]: 22210000
25575 0.00897 [ 24]: 22012000
25576 0.00805 [ 70]: 21111100
25577 0.00438 [ 634]: 02210020
25578 0.00336 [ 148]: 20210200
25579
25580
25581--------------
25582DENSITY MATRIX
25583--------------
25584
25585 0 1 2 3 4 5
25586 0 1.990733 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
25587 1 -0.000000 1.982842 0.000000 0.000000 -0.000000 0.000000
25588 2 -0.000000 0.000000 1.972854 0.000000 0.000000 0.000000
25589 3 -0.000000 0.000000 0.000000 1.000000 -0.000000 -0.000000
25590 4 -0.000000 -0.000000 0.000000 -0.000000 0.026728 -0.000000
25591 5 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.015527
25592 6 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
25593 7 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
25594 6 7
25595 0 -0.000000 -0.000000
25596 1 -0.000000 0.000000
25597 2 0.000000 -0.000000
25598 3 -0.000000 0.000000
25599 4 0.000000 0.000000
25600 5 -0.000000 -0.000000
25601 6 0.009267 -0.000000
25602 7 -0.000000 0.002049
25603Trace of the electron density: 7.000000
25604Extracting Spin-Density from 2-RDM (MULT=2) ... done
25605
25606-------------------
25607SPIN-DENSITY MATRIX
25608-------------------
25609
25610 0 1 2 3 4 5
25611 0 0.000193 -0.000004 -0.000000 -0.000032 -0.000004 0.000238
25612 1 -0.000004 -0.000003 0.000000 0.000010 0.000000 -0.000044
25613 2 -0.000000 0.000000 -0.000001 -0.000000 0.000039 0.000000
25614 3 -0.000032 0.000010 -0.000000 0.999613 0.000000 -0.000017
25615 4 -0.000004 0.000000 0.000039 0.000000 0.000001 -0.000000
25616 5 0.000238 -0.000044 0.000000 -0.000017 -0.000000 0.000003
25617 6 -0.014799 0.000341 -0.000001 -0.000015 0.000000 -0.000001
25618 7 -0.000010 -0.000252 0.000000 0.000000 0.000000 -0.000000
25619 6 7
25620 0 -0.014799 -0.000010
25621 1 0.000341 -0.000252
25622 2 -0.000001 0.000000
25623 3 -0.000015 0.000000
25624 4 0.000000 0.000000
25625 5 -0.000001 -0.000000
25626 6 0.000193 -0.000001
25627 7 -0.000001 0.000000
25628Trace of the spin density: 1.000000
25629
25630-----------------
25631ENERGY COMPONENTS
25632-----------------
25633
25634One electron energy : -1017.025866583 Eh -27674.6808 eV
25635Two electron energy : 341.598832219 Eh 9295.3768 eV
25636Nuclear repulsion energy : 146.201075448 Eh 3978.3335 eV
25637 ----------------
25638 -529.225958916
25639
25640Kinetic energy : 529.179938840 Eh 14399.7182 eV
25641Potential energy : -1058.405897756 Eh -28800.6887 eV
25642Virial ratio : -2.000086965
25643 ----------------
25644 -529.225958916
25645
25646Core energy : -516.906898997 Eh -14065.7518 eV
25647
25648
25649----------------------------
25650LOEWDIN REDUCED ACTIVE MOs
25651----------------------------
25652
25653 12 13 14 15 16 17
25654 -0.67137 -0.66484 -0.51660 -0.46546 -0.33588 -0.73849
25655 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
25656 -------- -------- -------- -------- -------- --------
25657 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
25658 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
25659 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
25660 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
25661 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
25662 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
25663 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
25664 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
25665 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
25666 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
25667 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
25668 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
25669 3 P px 10.2 0.0 1.7 0.0 13.6 29.6
25670 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
25671 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
25672
25673 18 19 20 21 22 23
25674 -1.04716 -0.61304 -0.18106 0.52664 1.06250 0.80331
25675 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
25676 -------- -------- -------- -------- -------- --------
25677 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
25678 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
25679 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
25680 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
25681 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
25682 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
25683 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
25684 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
25685 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
25686 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
25687 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
25688 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
25689 3 P px 0.0 0.2 0.0 0.9 0.0 24.1
25690 3 P py 0.0 0.6 0.0 2.7 0.0 8.3
25691 4 O s 1.9 0.0 0.0 0.0 5.5 0.0
25692 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
25693 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
25694
25695 24 25 26 27 28 29
25696 1.87530 0.05997 0.15983 0.22547 0.27502 0.29592
25697 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
25698 -------- -------- -------- -------- -------- --------
25699 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
25700 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
25701 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
25702 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
25703 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
25704 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
25705 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
25706 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
25707 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
25708 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
25709 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
25710 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
25711 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
25712 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
25713 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
25714 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
25715 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
25716 3 P py 0.0 0.0 21.4 6.3 5.3 0.0
25717 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
25718 3 P dx2y2 0.0 0.0 16.6 0.6 0.5 0.0
25719 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
25720 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
25721 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
25722 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
25723 4 O dxy 33.2 0.0 0.0 0.0 0.0 0.0
25724 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
25725
25726
25727-------------------------------------------------------------
25728 Forming the transition density ... done in 0.000391 sec
25729-------------------------------------------------------------
25730
25731
25732
25733==========================================
25734CASSCF UV, CD spectra and dipole moments
25735==========================================
25736-------------------
25737ABSORPTION SPECTRUM
25738-------------------
25739
25740Center of mass = ( 0.0000, -0.0000, -0.0000)
25741Nuclear contribution to the dipole moment = -1.798495, -1.049179, 0.000034 au
25742
25743Calculating the Dipole integrals ... done
25744Transforming integrals ... done
25745Calculating the Linear Momentum integrals ... done
25746Transforming integrals ... done
25747Calculating the Angular Momentum integrals ... done
25748Transforming integrals ... done
25749
25750------------------------------------------------------------------------------
25751 DIPOLE MOMENTS
25752------------------------------------------------------------------------------
25753 Root Block TX TY TZ |T|
25754 (Debye) (Debye) (Debye) (Debye)
25755------------------------------------------------------------------------------
25756 0 0 -0.09833 -0.05548 -0.00028 0.11290
25757
25758--------------
25759CASSCF TIMINGS
25760--------------
25761
25762Total time ... 12.9 sec
25763Sum of individual times ... 12.7 sec ( 98.8%)
25764
25765Calculation of AO operators
25766 F(Core) operator ... 2.6 sec ( 19.9%)
25767 G(Act) operator ... 2.5 sec ( 19.7%)
25768 J(AO) operators ... 0.0 sec ( 0.0%)
25769Calculation of MO transformed quantities
25770 J(MO) operators ... 7.3 sec ( 57.0%)
25771 (pq|rs) integrals ... 0.0 sec ( 0.0%)
25772 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
25773Configuration interaction steps
25774 CI-setup phase ... 0.0 sec ( 0.1%)
25775 CI-solution phase ... 0.3 sec ( 2.0%)
25776 Generation of densities ... 0.0 sec ( 0.1%)
25777Orbital improvement steps
25778 Orbital gradient ... 0.0 sec ( 0.0%)
25779 O(1) converger ... 0.0 sec ( 0.0%)
25780Properties ... 0.0 sec ( 0.0%)
25781 SOC integral calculation ... 0.0 sec ( 0.0%)
25782 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
25783 SOC RMEs ... 0.0 sec ( 0.0%)
25784
25785Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
25786
25787------------------------- --------------------
25788FINAL SINGLE POINT ENERGY -529.225958916002
25789------------------------- --------------------
25790
25791
25792
25793 ************************************************************
25794 * Program running with 4 parallel MPI-processes *
25795 * working on a common directory *
25796 ************************************************************
25797------------------------------------------------------------------------------
25798 ORCA SCF GRADIENT CALCULATION
25799------------------------------------------------------------------------------
25800
25801Gradient of the Hartree-Fock SCF energy:
25802Hartree-Fock type ... CASSCF
25803Number of electrons in CAS ... 7
25804Number of orbitals in CAS ... 8
25805File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
25806Number of operators ... 1
25807Number of atoms ... 6
25808Basis set dimensions ... 159
25809Integral neglect threshold ... 1.0e-13
25810Integral primitive cutoff ... 1.0e-14
25811SHARK Integral package ... ON
25812
25813Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
25814HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
25815Two-Electron gradient (SHARK) ... done ( 6.4 sec)
25816
25817------------------
25818CARTESIAN GRADIENT
25819------------------
25820
25821 1 C : 0.000004603 0.000015452 0.000027219
25822 2 C : 0.000023409 -0.000001300 0.000037228
25823 3 C : 0.000013924 0.000028099 -0.000031259
25824 4 P : 0.000002118 -0.000011895 -0.000021881
25825 5 O : -0.000044054 -0.000030355 -0.000011307
25826 6 - : 0.000000000 0.000000000 0.000000000
25827
25828Difference to translation invariance:
25829 : -0.0000000000 0.0000000000 -0.0000000000
25830
25831Difference to rotation invariance:
25832 : -0.0001048516 0.0001795957 -0.0000288065
25833
25834Norm of the cartesian gradient ... 0.0000922590
25835RMS gradient ... 0.0000217457
25836MAX gradient ... 0.0000440539
25837
25838-------
25839TIMINGS
25840-------
25841
25842Total SCF gradient time ... 6.503 sec
25843
25844One electron gradient .... 0.019 sec ( 0.3%)
25845Two electron gradient .... 6.386 sec ( 98.2%)
25846
25847Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
25848------------------------------------------------------------------------------
25849 ORCA GEOMETRY RELAXATION STEP
25850------------------------------------------------------------------------------
25851
25852Reading the OPT-File ....done
25853Number of atoms .... 6
25854Number of degrees of freedom .... 18
25855Current Energy .... -529.225958916 Eh
25856Current gradient norm .... 0.000092259 Eh/bohr
25857# of structures/gradients available .... 30
25858# of structures/gradients to be used .... 10
25859First structure used .... 20
25860Maximum allowed component of the step .... 0.300
25861Making redundant internal coordinates ... done
25862Evaluating the coordinates ... done
25863Calculating the B-matrix .... done
25864Evaluating the initial hessian ... done
25865Transforming the gradients ....done
25866Building the approximate hessian ....(BFGS)done
25867Eigenvalues of the approximate hessian:
25868 0.107601 0.486942 0.790732 3.754776 5.369648 6.140317
25869 7.351081 10.206707 13.342444 20.858324 25.133914 40.083957
25870 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
25871
25872computing the step ....done
25873
25874The length of the step is .... 0.000125
25875Storing new coordinates ....done
25876The predicted energy change is .... -0.000000003
25877Previously predicted energy change .... -0.000000007
25878Actually observed energy change .... -0.000000047
25879Ratio of predicted to observed change .... 6.885015283
25880
25881 .--------------------.
25882 ----------------------|Geometry convergence|-------------------------
25883 Item value Tolerance Converged
25884 ---------------------------------------------------------------------
25885 Energy change -0.0000000473 0.0000000100 NO
25886 RMS gradient 0.0000217457 0.0000080000 NO
25887 MAX gradient 0.0000440539 0.0000300000 NO
25888 RMS step 0.0000293739 0.0001000000 YES
25889 MAX step 0.0000616225 0.0002000000 YES
25890 -------------------------------------------------------------------------
25891
25892The optimization has not yet converged - more geometry cycles are needed
25893
25894
25895 *************************************************************
25896 * GEOMETRY OPTIMIZATION CYCLE 31 *
25897 *************************************************************
25898---------------------------------
25899CARTESIAN COORDINATES (ANGSTROEM)
25900---------------------------------
25901 C -1.630426 -0.950823 -0.000003
25902 C -0.524262 -0.307388 0.000054
25903 C 0.565044 0.328868 0.000073
25904 P 1.969536 1.148947 -0.000047
25905 O -2.619566 -1.526759 -0.000043
25906 - 0.001392 -0.037383 -0.006528
25907
25908----------------------------
25909CARTESIAN COORDINATES (A.U.)
25910----------------------------
25911 NO LB ZA FRAG MASS X Y Z
25912 0 C 6.0000 0 12.011 -3.081058 -1.796796 -0.000006
25913 1 C 6.0000 0 12.011 -0.990711 -0.580879 0.000102
25914 2 C 6.0000 0 12.011 1.067778 0.621470 0.000138
25915 3 P 15.0000 0 30.974 3.721884 2.171195 -0.000088
25916 4 O 8.0000 0 15.999 -4.950262 -2.885156 -0.000080
25917 5 - 0.0000 0 0.000 0.002630 -0.070644 -0.012337
25918
25919--------------------------------
25920INTERNAL COORDINATES (ANGSTROEM)
25921--------------------------------
25922 C 0 0 0 0.000000000000 0.00000000 0.00000000
25923 C 1 0 0 1.279690656047 0.00000000 0.00000000
25924 C 2 1 0 1.261509846556 179.89686592 0.00000000
25925 P 3 2 1 1.626385429190 179.99021591 212.33147108
25926 O 1 2 3 1.144595832849 179.97527187 180.43179696
25927 - 2 1 5 0.590980005898 176.93411829 13.43399948
25928
25929---------------------------
25930INTERNAL COORDINATES (A.U.)
25931---------------------------
25932 C 0 0 0 0.000000000000 0.00000000 0.00000000
25933 C 1 0 0 2.418264876068 0.00000000 0.00000000
25934 C 2 1 0 2.383908125237 179.89686592 0.00000000
25935 P 3 2 1 3.073423049370 179.99021591 212.33147108
25936 O 1 2 3 2.162972658113 179.97527187 180.43179696
25937 - 2 1 5 1.116790361770 176.93411829 13.43399948
25938
25939
25940
25941 ************************************************************
25942 * Program running with 4 parallel MPI-processes *
25943 * working on a common directory *
25944 ************************************************************
25945------------------------------------------------------------------------------
25946 ___
25947 / \ - P O W E R E D B Y -
25948 / \
25949 | | | _ _ __ _____ __ __
25950 | | | | | | | / \ | _ \ | | / |
25951 \ \/ | | | | / \ | | | | | | / /
25952 / \ \ | |__| | / /\ \ | |_| | | |/ /
25953 | | | | __ | / /__\ \ | / | \
25954 | | | | | | | | __ | | \ | |\ \
25955 \ / | | | | | | | | | |\ \ | | \ \
25956 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
25957
25958 - O R C A' S B I G F R I E N D -
25959 &
25960 - I N T E G R A L F E E D E R -
25961
25962 v1 FN, 2020, v2 2021
25963------------------------------------------------------------------------------
25964
25965
25966Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
25967----------------------
25968SHARK INTEGRAL PACKAGE
25969----------------------
25970
25971Number of atoms ... 6
25972Number of basis functions ... 208
25973Number of shells ... 92
25974Maximum angular momentum ... 3
25975Integral batch strategy ... SHARK/LIBINT Hybrid
25976RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
25977Printlevel ... 1
25978Contraction scheme used ... PARTIAL GENERAL contraction
25979Coulomb Range Separation ... NOT USED
25980Exchange Range Separation ... NOT USED
25981Finite Nucleus Model ... NOT USED
25982Auxiliary Coulomb fitting basis ... NOT available
25983Auxiliary J/K fitting basis ... NOT available
25984Auxiliary Correlation fitting basis ... NOT available
25985Auxiliary 'external' fitting basis ... NOT available
25986Integral threshold ... 1.000000e-13
25987Primitive cut-off ... 1.000000e-14
25988Primitive pair pre-selection threshold ... 1.000000e-14
25989
25990Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
25991Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
25992Organizing shell pair data ... done ( 0.0 sec)
25993Shell pair information
25994Total number of shell pairs ... 4278
25995Shell pairs after pre-screening ... 3158
25996Total number of primitive shell pairs ... 5062
25997Primitive shell pairs kept ... 3651
25998 la=0 lb=0: 888 shell pairs
25999 la=1 lb=0: 893 shell pairs
26000 la=1 lb=1: 207 shell pairs
26001 la=2 lb=0: 507 shell pairs
26002 la=2 lb=1: 207 shell pairs
26003 la=2 lb=2: 62 shell pairs
26004 la=3 lb=0: 233 shell pairs
26005 la=3 lb=1: 93 shell pairs
26006 la=3 lb=2: 53 shell pairs
26007 la=3 lb=3: 15 shell pairs
26008
26009Calculating one electron integrals ... done ( 0.0 sec)
26010Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201724405233 Eh
26011
26012SHARK setup successfully completed in 0.2 seconds
26013
26014Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
26015
26016
26017 ************************************************************
26018 * Program running with 4 parallel MPI-processes *
26019 * working on a common directory *
26020 ************************************************************
26021
26022Diagonalization of the overlap matrix:
26023Smallest eigenvalue ... 1.783e-05
26024Time for diagonalization ... 0.003 sec
26025Threshold for overlap eigenvalues ... 1.000e-08
26026Number of eigenvalues below threshold ... 0
26027Time for construction of square roots ... 0.001 sec
26028Total time needed ... 0.004 sec
26029
26030
26031
26032 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
26033
26034
26035
26036 ************************************************************
26037 * Program running with 4 parallel MPI-processes *
26038 * working on a common directory *
26039 ************************************************************
26040-------------------------------------------------------------------------------
26041 ORCA-CASSCF
26042-------------------------------------------------------------------------------
26043
26044Setting up the integral package ... done
26045Building the CAS space ... done (1016 configurations for Mult=2)
26046----------------
26047GENERAL CI SETUP
26048----------------
26049
26050Checking configurations ... done
26051Determining NSOMO,NDOMO and NVMO ... done
26052Building up the tree ... done
26053Building N-1 electron tree ... done
26054Building RI configuration space ... done
26055Analyzing the RI configuration space ... done
26056Determining NDOMO,NSOMO,NVMO for RI space ... done
26057Determination of address arrays ... done
26058Looking for max. no of open shells ... done
26059Setting up coupling coefficient container ... Memory for address arrays ... done
26060Make address arrays ... done
26061Memory for buffers ... done
26062Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
26063Trivial cases - DOMO's ... done ( 0.0 MB)
26064Number of open shells ... 1
26065domo->virtual excitations ... done ( 0.0 MB)
26066domo->somo excitations ... done ( 0.0 MB)
26067somo->virtual excitations ... done ( 0.0 MB)
26068somo->somo excitations ... done ( 0.0 MB)
26069Number of open shells ... 3
26070domo->virtual excitations ... done ( 0.0 MB)
26071domo->somo excitations ... done ( 0.0 MB)
26072somo->virtual excitations ... done ( 0.0 MB)
26073somo->somo excitations ... done ( 0.0 MB)
26074Number of open shells ... 5
26075domo->virtual excitations ... done ( 0.0 MB)
26076domo->somo excitations ... done ( 0.0 MB)
26077somo->virtual excitations ... done ( 0.0 MB)
26078somo->somo excitations ... done ( 0.0 MB)
26079Number of open shells ... 7
26080domo->virtual excitations ... done ( 0.1 MB)
26081domo->somo excitations ... done ( 0.1 MB)
26082somo->virtual excitations ... done ( 0.1 MB)
26083somo->somo excitations ... done ( 0.1 MB)
26084Coupling container construction done
26085done
26086Now recording sub-block dimensions ... done
26087Memory used for TGeneralCI arrays = 0.7 MB
26088 Original space = 0.0
26089 RI space = 0.0
26090 Address arrays = 0.1
26091 Coupling coeffs = 0.5
26092Multiplicity ... 2
26093# of electrons ... 7
26094# of orbitals ... 8
26095# of roots requested ... 1
26096Configuration space:
26097# of configurations ... 1016
26098# of CSF's ... 2352
26099# of rejected configurations ... 0
26100Min. # of SOMOs ... 1
26101Max. # of SOMOs ... 7
26102Max. # of DOMOs ... 3
26103Max. # of VMOs ... 4
26104RI Configuration space:
26105# of configurations ... 1016
26106# of CSF's ... 2352
26107# of rejected configurations ... 0
26108Min. # of SOMOs ... 0
26109Max. # of SOMOs ... 7
26110Max. # of DOMOs ... 3
26111Max. # of VMOs ... 4
26112(N-1) Electron Configuration space:
26113# of configurations ... 784
26114CSF dimensions:
26115 1 SOMOs give 1 CSFs
26116 3 SOMOs give 2 CSFs
26117 5 SOMOs give 5 CSFs
26118 7 SOMOs give 14 CSFs
26119
26120
26121SYSTEM-SPECIFIC SETTINGS:
26122Number of active electrons ... 7
26123Number of active orbitals ... 8
26124Total number of electrons ... 41
26125Total number of orbitals ... 159
26126
26127Determined orbital ranges:
26128 Internal 0 - 16 ( 17 orbitals)
26129 Active 17 - 24 ( 8 orbitals)
26130 External 25 - 158 ( 134 orbitals)
26131Number of rotation parameters ... 3486
26132
26133CI-STEP:
26134CI strategy ... General CI
26135Number of multiplicity blocks ... 1
26136BLOCK 1 WEIGHT= 1.0000
26137 Multiplicity ... 2
26138 #(Configurations) ... 1016
26139 #(CSFs) ... 2352
26140 #(Roots) ... 1
26141 ROOT=0 WEIGHT= 1.000000
26142
26143 PrintLevel ... 1
26144 N(GuessMat) ... 512
26145 MaxDim(CI) ... 10
26146 MaxIter(CI) ... 64
26147 Energy Tolerance CI ... 1.00e-08
26148 Residual Tolerance CI ... 1.00e-08
26149 Shift(CI) ... 1.00e-04
26150
26151INTEGRAL-TRANSFORMATION-STEP:
26152 Algorithm ... EXACT
26153
26154ORBITAL-IMPROVEMENT-STEP:
26155 Algorithm ... SuperCI(PT)
26156 Default Parametrization ... CAYLEY
26157 Act-Act rotations ... depends on algorithm used
26158
26159 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
26160 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
26161
26162 MaxRot ... 2.00e-01
26163 Max. no of vectors (DIIS) ... 15
26164 DThresh (cut-off) metric ... 1.00e-06
26165 Switch step at gradient ... 3.00e-02
26166 Switch step at iteration ... 50
26167 Switch step to ... SuperCI(PT)
26168
26169SCF-SETTINGS:
26170 Incremental ... on
26171 RIJCOSX approximation ... off
26172 RI-JK approximation ... off
26173 AO integral handling ... DIRECT
26174 Integral Neglect Thresh ... 1.00e-13
26175 Primitive cutoff TCut ... 1.00e-14
26176 Energy convergence tolerance ... 1.00e-07
26177 Orbital gradient convergence ... 1.00e-05
26178 Max. number of iterations ... 75
26179
26180
26181FINAL ORBITALS:
26182 Active Orbitals ... natural
26183 Internal Orbitals ... canonical
26184 External Orbitals ... canonical
26185
26186------------------
26187CAS-SCF ITERATIONS
26188------------------
26189
26190
26191MACRO-ITERATION 1:
26192 --- Inactive Energy E0 = -516.90681982 Eh
26193CI-ITERATION 0:
26194 -529.220218329 0.026893261613 ( 0.00)
26195CI-ITERATION 1:
26196 -529.225917406 0.000186397546 ( 0.00)
26197CI-ITERATION 2:
26198 -529.225958230 0.000003044801 ( 0.00)
26199CI-ITERATION 3:
26200 -529.225958875 0.000000033570 ( 0.00)
26201CI-ITERATION 4:
26202 -529.225958882 0.000000000218 ( 0.00)
26203 CI-PROBLEM SOLVED
26204 DENSITIES MADE
26205
26206 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
26207
26208BLOCK 1 MULT= 2 NROOTS= 1
26209ROOT 0: E= -529.2259588819 Eh
26210 0.97333 [ 0]: 22210000
26211 0.00897 [ 24]: 22012000
26212 0.00805 [ 70]: 21111100
26213 0.00438 [ 634]: 02210020
26214 0.00336 [ 148]: 20210200
26215
26216 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
26217
26218 E(CAS)= -529.225958882 Eh DE= 0.000000e+00
26219 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
26220 N(occ)= 1.99073 1.98284 1.97286 1.00000 0.02673 0.01553 0.00927 0.00205
26221 ||g|| = 1.480607e-03 Max(G)= -5.620108e-04 Rot=23,3
26222 --- Orbital Update [SuperCI(PT)]
26223 --- Canonicalize Internal Space
26224 --- Canonicalize External Space
26225 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000718612 Max(X)(18,13) = -0.000296376
26226 --- SFit(Active Orbitals)
26227
26228MACRO-ITERATION 2:
26229 --- Inactive Energy E0 = -516.90678331 Eh
26230CI-ITERATION 0:
26231 -529.220218490 0.026893378927 ( 0.00)
26232CI-ITERATION 1:
26233 -529.225917477 0.000186402984 ( 0.00)
26234CI-ITERATION 2:
26235 -529.225958302 0.000003044960 ( 0.00)
26236CI-ITERATION 3:
26237 -529.225958947 0.000000033572 ( 0.00)
26238CI-ITERATION 4:
26239 -529.225958954 0.000000000218 ( 0.00)
26240 CI-PROBLEM SOLVED
26241 DENSITIES MADE
26242 E(CAS)= -529.225958954 Eh DE= -7.210554e-08
26243 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
26244 N(occ)= 1.99073 1.98284 1.97286 1.00000 0.02673 0.01553 0.00927 0.00205
26245 ||g|| = 3.256745e-04 Max(G)= -8.078009e-05 Rot=149,11
26246 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
26247 --- FINALIZING ORBITALS ---
26248 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
26249 --- Forming Natural Orbitals
26250 --- Canonicalize Internal Space
26251 --- Canonicalize External Space
26252
26253MACRO-ITERATION 3:
26254 --- Inactive Energy E0 = -516.90678331 Eh
26255 --- All densities will be recomputed
26256CI-ITERATION 0:
26257 -529.220218487 0.026893427571 ( 0.00)
26258CI-ITERATION 1:
26259 -529.225917478 0.000186400228 ( 0.00)
26260CI-ITERATION 2:
26261 -529.225958302 0.000003044912 ( 0.00)
26262CI-ITERATION 3:
26263 -529.225958947 0.000000033572 ( 0.00)
26264CI-ITERATION 4:
26265 -529.225958954 0.000000000218 ( 0.00)
26266 CI-PROBLEM SOLVED
26267 DENSITIES MADE
26268 E(CAS)= -529.225958954 Eh DE= 4.547474e-13
26269 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
26270 N(occ)= 1.99073 1.98284 1.97286 1.00000 0.02673 0.01553 0.00927 0.00205
26271 ||g|| = 3.256746e-04 Max(G)= -8.078653e-05 Rot=149,11
26272--------------
26273CASSCF RESULTS
26274--------------
26275
26276Final CASSCF energy : -529.225958954 Eh -14400.9705 eV
26277
26278
26279---------------------------------------------
26280CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
26281---------------------------------------------
26282
26283ROOT 0: E= -529.2259589540 Eh
26284 0.97333 [ 0]: 22210000
26285 0.00897 [ 24]: 22012000
26286 0.00805 [ 70]: 21111100
26287 0.00438 [ 634]: 02210020
26288 0.00336 [ 148]: 20210200
26289
26290
26291--------------
26292DENSITY MATRIX
26293--------------
26294
26295 0 1 2 3 4 5
26296 0 1.990733 -0.000000 -0.000000 0.000000 0.000000 0.000000
26297 1 -0.000000 1.982843 -0.000000 -0.000000 0.000000 0.000000
26298 2 -0.000000 -0.000000 1.972855 -0.000000 -0.000000 0.000000
26299 3 0.000000 -0.000000 -0.000000 1.000000 -0.000000 -0.000000
26300 4 0.000000 0.000000 -0.000000 -0.000000 0.026727 0.000000
26301 5 0.000000 0.000000 0.000000 -0.000000 0.000000 0.015526
26302 6 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
26303 7 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
26304 6 7
26305 0 -0.000000 -0.000000
26306 1 -0.000000 0.000000
26307 2 0.000000 0.000000
26308 3 0.000000 0.000000
26309 4 -0.000000 0.000000
26310 5 0.000000 0.000000
26311 6 0.009268 -0.000000
26312 7 -0.000000 0.002049
26313Trace of the electron density: 7.000000
26314Extracting Spin-Density from 2-RDM (MULT=2) ... done
26315
26316-------------------
26317SPIN-DENSITY MATRIX
26318-------------------
26319
26320 0 1 2 3 4 5
26321 0 0.000193 -0.000004 -0.000000 0.000034 0.000005 -0.000238
26322 1 -0.000004 -0.000003 0.000000 -0.000011 -0.000000 0.000045
26323 2 -0.000000 0.000000 -0.000001 0.000000 -0.000039 -0.000000
26324 3 0.000034 -0.000011 0.000000 0.999613 0.000000 -0.000019
26325 4 0.000005 -0.000000 -0.000039 0.000000 0.000001 -0.000000
26326 5 -0.000238 0.000045 -0.000000 -0.000019 -0.000000 0.000003
26327 6 -0.014800 0.000341 -0.000001 0.000016 -0.000000 0.000001
26328 7 -0.000010 -0.000252 0.000000 -0.000000 -0.000000 0.000000
26329 6 7
26330 0 -0.014800 -0.000010
26331 1 0.000341 -0.000252
26332 2 -0.000001 0.000000
26333 3 0.000016 -0.000000
26334 4 -0.000000 -0.000000
26335 5 0.000001 0.000000
26336 6 0.000193 -0.000001
26337 7 -0.000001 0.000000
26338Trace of the spin density: 1.000000
26339
26340-----------------
26341ENERGY COMPONENTS
26342-----------------
26343
26344One electron energy : -1017.027141073 Eh -27674.7155 eV
26345Two electron energy : 341.599457713 Eh 9295.3938 eV
26346Nuclear repulsion energy : 146.201724405 Eh 3978.3512 eV
26347 ----------------
26348 -529.225958954
26349
26350Kinetic energy : 529.180185514 Eh 14399.7249 eV
26351Potential energy : -1058.406144468 Eh -28800.6954 eV
26352Virial ratio : -2.000086499
26353 ----------------
26354 -529.225958954
26355
26356Core energy : -516.906783305 Eh -14065.7487 eV
26357
26358
26359----------------------------
26360LOEWDIN REDUCED ACTIVE MOs
26361----------------------------
26362
26363 12 13 14 15 16 17
26364 -0.67137 -0.66485 -0.51660 -0.46546 -0.33587 -0.73848
26365 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
26366 -------- -------- -------- -------- -------- --------
26367 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
26368 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
26369 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
26370 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
26371 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
26372 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
26373 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
26374 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
26375 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
26376 2 C py 2.3 0.0 22.8 0.0 7.5 7.8
26377 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
26378 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
26379 3 P px 10.2 0.0 1.7 0.0 13.6 29.6
26380 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
26381 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
26382
26383 18 19 20 21 22 23
26384 -1.04719 -0.61305 -0.18105 0.52665 1.06257 0.80330
26385 1.98284 1.97286 1.00000 0.02673 0.01553 0.00927
26386 -------- -------- -------- -------- -------- --------
26387 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
26388 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
26389 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
26390 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
26391 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
26392 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
26393 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
26394 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
26395 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
26396 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
26397 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
26398 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
26399 3 P px 0.0 0.2 0.0 0.9 0.0 24.1
26400 3 P py 0.0 0.6 0.0 2.7 0.0 8.3
26401 4 O s 1.9 0.0 0.0 0.0 5.5 0.0
26402 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
26403 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
26404
26405 24 25 26 27 28 29
26406 1.87537 0.05997 0.15983 0.22547 0.27501 0.29593
26407 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
26408 -------- -------- -------- -------- -------- --------
26409 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
26410 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
26411 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
26412 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
26413 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
26414 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
26415 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
26416 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
26417 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
26418 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
26419 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
26420 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
26421 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
26422 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
26423 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
26424 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
26425 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
26426 3 P py 0.0 0.0 21.4 6.3 5.3 0.0
26427 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
26428 3 P dx2y2 0.0 0.0 16.6 0.6 0.5 0.0
26429 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
26430 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
26431 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
26432 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
26433 4 O dxy 33.2 0.0 0.0 0.0 0.0 0.0
26434 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
26435
26436
26437-------------------------------------------------------------
26438 Forming the transition density ... done in 0.000393 sec
26439-------------------------------------------------------------
26440
26441
26442
26443==========================================
26444CASSCF UV, CD spectra and dipole moments
26445==========================================
26446-------------------
26447ABSORPTION SPECTRUM
26448-------------------
26449
26450Center of mass = ( 0.0000, -0.0000, -0.0000)
26451Nuclear contribution to the dipole moment = -1.798502, -1.049172, 0.000034 au
26452
26453Calculating the Dipole integrals ... done
26454Transforming integrals ... done
26455Calculating the Linear Momentum integrals ... done
26456Transforming integrals ... done
26457Calculating the Angular Momentum integrals ... done
26458Transforming integrals ... done
26459
26460------------------------------------------------------------------------------
26461 DIPOLE MOMENTS
26462------------------------------------------------------------------------------
26463 Root Block TX TY TZ |T|
26464 (Debye) (Debye) (Debye) (Debye)
26465------------------------------------------------------------------------------
26466 0 0 -0.09861 -0.05575 -0.00035 0.11328
26467
26468--------------
26469CASSCF TIMINGS
26470--------------
26471
26472Total time ... 12.9 sec
26473Sum of individual times ... 12.8 sec ( 98.8%)
26474
26475Calculation of AO operators
26476 F(Core) operator ... 2.6 sec ( 19.8%)
26477 G(Act) operator ... 2.5 sec ( 19.6%)
26478 J(AO) operators ... 0.0 sec ( 0.0%)
26479Calculation of MO transformed quantities
26480 J(MO) operators ... 7.4 sec ( 57.1%)
26481 (pq|rs) integrals ... 0.0 sec ( 0.0%)
26482 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
26483Configuration interaction steps
26484 CI-setup phase ... 0.0 sec ( 0.1%)
26485 CI-solution phase ... 0.3 sec ( 2.0%)
26486 Generation of densities ... 0.0 sec ( 0.1%)
26487Orbital improvement steps
26488 Orbital gradient ... 0.0 sec ( 0.0%)
26489 O(1) converger ... 0.0 sec ( 0.0%)
26490Properties ... 0.0 sec ( 0.0%)
26491 SOC integral calculation ... 0.0 sec ( 0.0%)
26492 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
26493 SOC RMEs ... 0.0 sec ( 0.0%)
26494
26495Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
26496
26497------------------------- --------------------
26498FINAL SINGLE POINT ENERGY -529.225958954020
26499------------------------- --------------------
26500
26501
26502
26503 ************************************************************
26504 * Program running with 4 parallel MPI-processes *
26505 * working on a common directory *
26506 ************************************************************
26507------------------------------------------------------------------------------
26508 ORCA SCF GRADIENT CALCULATION
26509------------------------------------------------------------------------------
26510
26511Gradient of the Hartree-Fock SCF energy:
26512Hartree-Fock type ... CASSCF
26513Number of electrons in CAS ... 7
26514Number of orbitals in CAS ... 8
26515File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
26516Number of operators ... 1
26517Number of atoms ... 6
26518Basis set dimensions ... 159
26519Integral neglect threshold ... 1.0e-13
26520Integral primitive cutoff ... 1.0e-14
26521SHARK Integral package ... ON
26522
26523Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
26524HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
26525Two-Electron gradient (SHARK) ... done ( 6.4 sec)
26526
26527------------------
26528CARTESIAN GRADIENT
26529------------------
26530
26531 1 C : 0.000010358 0.000004906 -0.000010431
26532 2 C : -0.000059807 -0.000021332 0.000015884
26533 3 C : -0.000001001 0.000006882 0.000015107
26534 4 P : 0.000039018 0.000005150 -0.000020091
26535 5 O : 0.000011432 0.000004394 -0.000000468
26536 6 - : 0.000000000 0.000000000 0.000000000
26537
26538Difference to translation invariance:
26539 : -0.0000000000 -0.0000000000 -0.0000000000
26540
26541Difference to rotation invariance:
26542 : -0.0000233638 0.0000399141 -0.0000564575
26543
26544Norm of the cartesian gradient ... 0.0000830886
26545RMS gradient ... 0.0000195842
26546MAX gradient ... 0.0000598070
26547
26548-------
26549TIMINGS
26550-------
26551
26552Total SCF gradient time ... 6.522 sec
26553
26554One electron gradient .... 0.019 sec ( 0.3%)
26555Two electron gradient .... 6.398 sec ( 98.1%)
26556
26557Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
26558------------------------------------------------------------------------------
26559 ORCA GEOMETRY RELAXATION STEP
26560------------------------------------------------------------------------------
26561
26562Reading the OPT-File ....done
26563Number of atoms .... 6
26564Number of degrees of freedom .... 18
26565Current Energy .... -529.225958954 Eh
26566Current gradient norm .... 0.000083089 Eh/bohr
26567# of structures/gradients available .... 31
26568# of structures/gradients to be used .... 10
26569First structure used .... 21
26570Maximum allowed component of the step .... 0.300
26571Making redundant internal coordinates ... done
26572Evaluating the coordinates ... done
26573Calculating the B-matrix .... done
26574Evaluating the initial hessian ... done
26575Transforming the gradients ....done
26576Building the approximate hessian ....(BFGS)done
26577Eigenvalues of the approximate hessian:
26578 0.143823 0.615459 0.877318 3.749636 5.284545 6.311176
26579 7.319157 10.443926 13.131344 19.645395 25.877785 39.705980
26580 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
26581
26582computing the step ....done
26583
26584The length of the step is .... 0.000096
26585Storing new coordinates ....done
26586The predicted energy change is .... -0.000000002
26587Previously predicted energy change .... -0.000000003
26588Actually observed energy change .... -0.000000038
26589Ratio of predicted to observed change .... 13.443629362
26590
26591 .--------------------.
26592 ----------------------|Geometry convergence|-------------------------
26593 Item value Tolerance Converged
26594 ---------------------------------------------------------------------
26595 Energy change -0.0000000380 0.0000000100 NO
26596 RMS gradient 0.0000195842 0.0000080000 NO
26597 MAX gradient 0.0000598070 0.0000300000 NO
26598 RMS step 0.0000227144 0.0001000000 YES
26599 MAX step 0.0000408313 0.0002000000 YES
26600 -------------------------------------------------------------------------
26601
26602The optimization has not yet converged - more geometry cycles are needed
26603
26604
26605 *************************************************************
26606 * GEOMETRY OPTIMIZATION CYCLE 32 *
26607 *************************************************************
26608---------------------------------
26609CARTESIAN COORDINATES (ANGSTROEM)
26610---------------------------------
26611 C -1.630424 -0.950828 -0.000001
26612 C -0.524240 -0.307402 0.000057
26613 C 0.565064 0.328856 0.000070
26614 P 1.969519 1.148956 -0.000047
26615 O -2.619580 -1.526744 -0.000045
26616 - 0.001413 -0.037394 -0.006528
26617
26618----------------------------
26619CARTESIAN COORDINATES (A.U.)
26620----------------------------
26621 NO LB ZA FRAG MASS X Y Z
26622 0 C 6.0000 0 12.011 -3.081055 -1.796805 -0.000001
26623 1 C 6.0000 0 12.011 -0.990671 -0.580906 0.000108
26624 2 C 6.0000 0 12.011 1.067816 0.621447 0.000133
26625 3 P 15.0000 0 30.974 3.721852 2.171212 -0.000088
26626 4 O 8.0000 0 15.999 -4.950288 -2.885128 -0.000085
26627 5 - 0.0000 0 0.000 0.002671 -0.070664 -0.012336
26628
26629--------------------------------
26630INTERNAL COORDINATES (ANGSTROEM)
26631--------------------------------
26632 C 0 0 0 0.000000000000 0.00000000 0.00000000
26633 C 1 0 0 1.279702937756 0.00000000 0.00000000
26634 C 2 1 0 1.261510141336 179.89595525 0.00000000
26635 P 3 2 1 1.626363777517 179.99139396 214.40724694
26636 O 1 2 3 1.144599397128 179.97574399 179.74542890
26637 - 2 1 5 0.590982092423 176.93513127 12.90443230
26638
26639---------------------------
26640INTERNAL COORDINATES (A.U.)
26641---------------------------
26642 C 0 0 0 0.000000000000 0.00000000 0.00000000
26643 C 1 0 0 2.418288085133 0.00000000 0.00000000
26644 C 2 1 0 2.383908682289 179.89595525 0.00000000
26645 P 3 2 1 3.073382133636 179.99139396 214.40724694
26646 O 1 2 3 2.162979393624 179.97574399 179.74542890
26647 - 2 1 5 1.116794304731 176.93513127 12.90443230
26648
26649
26650
26651 ************************************************************
26652 * Program running with 4 parallel MPI-processes *
26653 * working on a common directory *
26654 ************************************************************
26655------------------------------------------------------------------------------
26656 ___
26657 / \ - P O W E R E D B Y -
26658 / \
26659 | | | _ _ __ _____ __ __
26660 | | | | | | | / \ | _ \ | | / |
26661 \ \/ | | | | / \ | | | | | | / /
26662 / \ \ | |__| | / /\ \ | |_| | | |/ /
26663 | | | | __ | / /__\ \ | / | \
26664 | | | | | | | | __ | | \ | |\ \
26665 \ / | | | | | | | | | |\ \ | | \ \
26666 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
26667
26668 - O R C A' S B I G F R I E N D -
26669 &
26670 - I N T E G R A L F E E D E R -
26671
26672 v1 FN, 2020, v2 2021
26673------------------------------------------------------------------------------
26674
26675
26676Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
26677----------------------
26678SHARK INTEGRAL PACKAGE
26679----------------------
26680
26681Number of atoms ... 6
26682Number of basis functions ... 208
26683Number of shells ... 92
26684Maximum angular momentum ... 3
26685Integral batch strategy ... SHARK/LIBINT Hybrid
26686RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
26687Printlevel ... 1
26688Contraction scheme used ... PARTIAL GENERAL contraction
26689Coulomb Range Separation ... NOT USED
26690Exchange Range Separation ... NOT USED
26691Finite Nucleus Model ... NOT USED
26692Auxiliary Coulomb fitting basis ... NOT available
26693Auxiliary J/K fitting basis ... NOT available
26694Auxiliary Correlation fitting basis ... NOT available
26695Auxiliary 'external' fitting basis ... NOT available
26696Integral threshold ... 1.000000e-13
26697Primitive cut-off ... 1.000000e-14
26698Primitive pair pre-selection threshold ... 1.000000e-14
26699
26700Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
26701Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
26702Organizing shell pair data ... done ( 0.0 sec)
26703Shell pair information
26704Total number of shell pairs ... 4278
26705Shell pairs after pre-screening ... 3158
26706Total number of primitive shell pairs ... 5062
26707Primitive shell pairs kept ... 3651
26708 la=0 lb=0: 888 shell pairs
26709 la=1 lb=0: 893 shell pairs
26710 la=1 lb=1: 207 shell pairs
26711 la=2 lb=0: 507 shell pairs
26712 la=2 lb=1: 207 shell pairs
26713 la=2 lb=2: 62 shell pairs
26714 la=3 lb=0: 233 shell pairs
26715 la=3 lb=1: 93 shell pairs
26716 la=3 lb=2: 53 shell pairs
26717 la=3 lb=3: 15 shell pairs
26718
26719Calculating one electron integrals ... done ( 0.0 sec)
26720Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201922545827 Eh
26721
26722SHARK setup successfully completed in 0.2 seconds
26723
26724Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
26725
26726
26727 ************************************************************
26728 * Program running with 4 parallel MPI-processes *
26729 * working on a common directory *
26730 ************************************************************
26731
26732Diagonalization of the overlap matrix:
26733Smallest eigenvalue ... 1.783e-05
26734Time for diagonalization ... 0.003 sec
26735Threshold for overlap eigenvalues ... 1.000e-08
26736Number of eigenvalues below threshold ... 0
26737Time for construction of square roots ... 0.001 sec
26738Total time needed ... 0.004 sec
26739
26740
26741
26742 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
26743
26744
26745
26746 ************************************************************
26747 * Program running with 4 parallel MPI-processes *
26748 * working on a common directory *
26749 ************************************************************
26750-------------------------------------------------------------------------------
26751 ORCA-CASSCF
26752-------------------------------------------------------------------------------
26753
26754Setting up the integral package ... done
26755Building the CAS space ... done (1016 configurations for Mult=2)
26756----------------
26757GENERAL CI SETUP
26758----------------
26759
26760Checking configurations ... done
26761Determining NSOMO,NDOMO and NVMO ... done
26762Building up the tree ... done
26763Building N-1 electron tree ... done
26764Building RI configuration space ... done
26765Analyzing the RI configuration space ... done
26766Determining NDOMO,NSOMO,NVMO for RI space ... done
26767Determination of address arrays ... done
26768Looking for max. no of open shells ... done
26769Setting up coupling coefficient container ... Memory for address arrays ... done
26770Make address arrays ... done
26771Memory for buffers ... done
26772Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
26773Trivial cases - DOMO's ... done ( 0.0 MB)
26774Number of open shells ... 1
26775domo->virtual excitations ... done ( 0.0 MB)
26776domo->somo excitations ... done ( 0.0 MB)
26777somo->virtual excitations ... done ( 0.0 MB)
26778somo->somo excitations ... done ( 0.0 MB)
26779Number of open shells ... 3
26780domo->virtual excitations ... done ( 0.0 MB)
26781domo->somo excitations ... done ( 0.0 MB)
26782somo->virtual excitations ... done ( 0.0 MB)
26783somo->somo excitations ... done ( 0.0 MB)
26784Number of open shells ... 5
26785domo->virtual excitations ... done ( 0.0 MB)
26786domo->somo excitations ... done ( 0.0 MB)
26787somo->virtual excitations ... done ( 0.0 MB)
26788somo->somo excitations ... done ( 0.0 MB)
26789Number of open shells ... 7
26790domo->virtual excitations ... done ( 0.1 MB)
26791domo->somo excitations ... done ( 0.1 MB)
26792somo->virtual excitations ... done ( 0.1 MB)
26793somo->somo excitations ... done ( 0.1 MB)
26794Coupling container construction done
26795done
26796Now recording sub-block dimensions ... done
26797Memory used for TGeneralCI arrays = 0.7 MB
26798 Original space = 0.0
26799 RI space = 0.0
26800 Address arrays = 0.1
26801 Coupling coeffs = 0.5
26802Multiplicity ... 2
26803# of electrons ... 7
26804# of orbitals ... 8
26805# of roots requested ... 1
26806Configuration space:
26807# of configurations ... 1016
26808# of CSF's ... 2352
26809# of rejected configurations ... 0
26810Min. # of SOMOs ... 1
26811Max. # of SOMOs ... 7
26812Max. # of DOMOs ... 3
26813Max. # of VMOs ... 4
26814RI Configuration space:
26815# of configurations ... 1016
26816# of CSF's ... 2352
26817# of rejected configurations ... 0
26818Min. # of SOMOs ... 0
26819Max. # of SOMOs ... 7
26820Max. # of DOMOs ... 3
26821Max. # of VMOs ... 4
26822(N-1) Electron Configuration space:
26823# of configurations ... 784
26824CSF dimensions:
26825 1 SOMOs give 1 CSFs
26826 3 SOMOs give 2 CSFs
26827 5 SOMOs give 5 CSFs
26828 7 SOMOs give 14 CSFs
26829
26830
26831SYSTEM-SPECIFIC SETTINGS:
26832Number of active electrons ... 7
26833Number of active orbitals ... 8
26834Total number of electrons ... 41
26835Total number of orbitals ... 159
26836
26837Determined orbital ranges:
26838 Internal 0 - 16 ( 17 orbitals)
26839 Active 17 - 24 ( 8 orbitals)
26840 External 25 - 158 ( 134 orbitals)
26841Number of rotation parameters ... 3486
26842
26843CI-STEP:
26844CI strategy ... General CI
26845Number of multiplicity blocks ... 1
26846BLOCK 1 WEIGHT= 1.0000
26847 Multiplicity ... 2
26848 #(Configurations) ... 1016
26849 #(CSFs) ... 2352
26850 #(Roots) ... 1
26851 ROOT=0 WEIGHT= 1.000000
26852
26853 PrintLevel ... 1
26854 N(GuessMat) ... 512
26855 MaxDim(CI) ... 10
26856 MaxIter(CI) ... 64
26857 Energy Tolerance CI ... 1.00e-08
26858 Residual Tolerance CI ... 1.00e-08
26859 Shift(CI) ... 1.00e-04
26860
26861INTEGRAL-TRANSFORMATION-STEP:
26862 Algorithm ... EXACT
26863
26864ORBITAL-IMPROVEMENT-STEP:
26865 Algorithm ... SuperCI(PT)
26866 Default Parametrization ... CAYLEY
26867 Act-Act rotations ... depends on algorithm used
26868
26869 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
26870 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
26871
26872 MaxRot ... 2.00e-01
26873 Max. no of vectors (DIIS) ... 15
26874 DThresh (cut-off) metric ... 1.00e-06
26875 Switch step at gradient ... 3.00e-02
26876 Switch step at iteration ... 50
26877 Switch step to ... SuperCI(PT)
26878
26879SCF-SETTINGS:
26880 Incremental ... on
26881 RIJCOSX approximation ... off
26882 RI-JK approximation ... off
26883 AO integral handling ... DIRECT
26884 Integral Neglect Thresh ... 1.00e-13
26885 Primitive cutoff TCut ... 1.00e-14
26886 Energy convergence tolerance ... 1.00e-07
26887 Orbital gradient convergence ... 1.00e-05
26888 Max. number of iterations ... 75
26889
26890
26891FINAL ORBITALS:
26892 Active Orbitals ... natural
26893 Internal Orbitals ... canonical
26894 External Orbitals ... canonical
26895
26896------------------
26897CAS-SCF ITERATIONS
26898------------------
26899
26900
26901MACRO-ITERATION 1:
26902 --- Inactive Energy E0 = -516.90677828 Eh
26903CI-ITERATION 0:
26904 -529.220218556 0.026892902121 ( 0.00)
26905CI-ITERATION 1:
26906 -529.225917469 0.000186397387 ( 0.00)
26907CI-ITERATION 2:
26908 -529.225958293 0.000003044806 ( 0.00)
26909CI-ITERATION 3:
26910 -529.225958937 0.000000033571 ( 0.00)
26911CI-ITERATION 4:
26912 -529.225958944 0.000000000218 ( 0.00)
26913 CI-PROBLEM SOLVED
26914 DENSITIES MADE
26915
26916 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
26917
26918BLOCK 1 MULT= 2 NROOTS= 1
26919ROOT 0: E= -529.2259589444 Eh
26920 0.97333 [ 0]: 22210000
26921 0.00897 [ 24]: 22012000
26922 0.00805 [ 70]: 21111100
26923 0.00438 [ 634]: 02210020
26924 0.00336 [ 148]: 20210200
26925
26926 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
26927
26928 E(CAS)= -529.225958944 Eh DE= 0.000000e+00
26929 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
26930 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
26931 ||g|| = 8.655344e-04 Max(G)= 2.957407e-04 Rot=23,3
26932 --- Orbital Update [SuperCI(PT)]
26933 --- Canonicalize Internal Space
26934 --- Canonicalize External Space
26935 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000768283 Max(X)(18,13) = 0.000327990
26936 --- SFit(Active Orbitals)
26937
26938MACRO-ITERATION 2:
26939 --- Inactive Energy E0 = -516.90671688 Eh
26940CI-ITERATION 0:
26941 -529.220218515 0.026893916261 ( 0.00)
26942CI-ITERATION 1:
26943 -529.225917525 0.000186401642 ( 0.00)
26944CI-ITERATION 2:
26945 -529.225958350 0.000003044965 ( 0.00)
26946CI-ITERATION 3:
26947 -529.225958995 0.000000033572 ( 0.00)
26948CI-ITERATION 4:
26949 -529.225959002 0.000000000218 ( 0.00)
26950 CI-PROBLEM SOLVED
26951 DENSITIES MADE
26952 E(CAS)= -529.225959002 Eh DE= -5.740901e-08
26953 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
26954 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
26955 ||g|| = 2.670797e-04 Max(G)= 7.718978e-05 Rot=24,11
26956 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
26957 --- FINALIZING ORBITALS ---
26958 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
26959 --- Forming Natural Orbitals
26960 --- Canonicalize Internal Space
26961 --- Canonicalize External Space
26962
26963MACRO-ITERATION 3:
26964 --- Inactive Energy E0 = -516.90671688 Eh
26965 --- All densities will be recomputed
26966CI-ITERATION 0:
26967 -529.220218514 0.026893945085 ( 0.00)
26968CI-ITERATION 1:
26969 -529.225917526 0.000186398995 ( 0.00)
26970CI-ITERATION 2:
26971 -529.225958350 0.000003044903 ( 0.00)
26972CI-ITERATION 3:
26973 -529.225958995 0.000000033572 ( 0.00)
26974CI-ITERATION 4:
26975 -529.225959002 0.000000000218 ( 0.00)
26976 CI-PROBLEM SOLVED
26977 DENSITIES MADE
26978 E(CAS)= -529.225959002 Eh DE= -1.477929e-12
26979 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
26980 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
26981 ||g|| = 2.670797e-04 Max(G)= -7.718797e-05 Rot=24,11
26982--------------
26983CASSCF RESULTS
26984--------------
26985
26986Final CASSCF energy : -529.225959002 Eh -14400.9705 eV
26987
26988
26989---------------------------------------------
26990CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
26991---------------------------------------------
26992
26993ROOT 0: E= -529.2259590018 Eh
26994 0.97333 [ 0]: 22210000
26995 0.00897 [ 24]: 22012000
26996 0.00805 [ 70]: 21111100
26997 0.00438 [ 634]: 02210020
26998 0.00336 [ 148]: 20210200
26999
27000
27001--------------
27002DENSITY MATRIX
27003--------------
27004
27005 0 1 2 3 4 5
27006 0 1.990733 0.000000 -0.000000 -0.000000 -0.000000 0.000000
27007 1 0.000000 1.982843 0.000000 0.000000 -0.000000 0.000000
27008 2 -0.000000 0.000000 1.972854 0.000000 -0.000000 0.000000
27009 3 -0.000000 0.000000 0.000000 1.000000 -0.000000 -0.000000
27010 4 -0.000000 -0.000000 -0.000000 -0.000000 0.026727 -0.000000
27011 5 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.015526
27012 6 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
27013 7 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
27014 6 7
27015 0 -0.000000 0.000000
27016 1 0.000000 0.000000
27017 2 0.000000 0.000000
27018 3 0.000000 -0.000000
27019 4 0.000000 -0.000000
27020 5 -0.000000 0.000000
27021 6 0.009267 -0.000000
27022 7 -0.000000 0.002049
27023Trace of the electron density: 7.000000
27024Extracting Spin-Density from 2-RDM (MULT=2) ... done
27025
27026-------------------
27027SPIN-DENSITY MATRIX
27028-------------------
27029
27030 0 1 2 3 4 5
27031 0 0.000193 -0.000004 -0.000000 -0.000035 -0.000006 0.000238
27032 1 -0.000004 -0.000003 0.000000 0.000012 0.000000 -0.000045
27033 2 -0.000000 0.000000 -0.000001 -0.000000 0.000039 0.000000
27034 3 -0.000035 0.000012 -0.000000 0.999613 0.000000 -0.000021
27035 4 -0.000006 0.000000 0.000039 0.000000 0.000001 -0.000000
27036 5 0.000238 -0.000045 0.000000 -0.000021 -0.000000 0.000003
27037 6 -0.014801 0.000341 -0.000001 -0.000017 0.000000 -0.000001
27038 7 0.000010 0.000252 -0.000000 -0.000000 -0.000000 0.000000
27039 6 7
27040 0 -0.014801 0.000010
27041 1 0.000341 0.000252
27042 2 -0.000001 -0.000000
27043 3 -0.000017 -0.000000
27044 4 0.000000 -0.000000
27045 5 -0.000001 0.000000
27046 6 0.000194 0.000001
27047 7 0.000001 0.000000
27048Trace of the spin density: 1.000000
27049
27050-----------------
27051ENERGY COMPONENTS
27052-----------------
27053
27054One electron energy : -1017.027564397 Eh -27674.7270 eV
27055Two electron energy : 341.599682849 Eh 9295.3999 eV
27056Nuclear repulsion energy : 146.201922546 Eh 3978.3566 eV
27057 ----------------
27058 -529.225959002
27059
27060Kinetic energy : 529.180178197 Eh 14399.7247 eV
27061Potential energy : -1058.406137198 Eh -28800.6952 eV
27062Virial ratio : -2.000086513
27063 ----------------
27064 -529.225959002
27065
27066Core energy : -516.906716877 Eh -14065.7469 eV
27067
27068
27069----------------------------
27070LOEWDIN REDUCED ACTIVE MOs
27071----------------------------
27072
27073 12 13 14 15 16 17
27074 -0.67136 -0.66486 -0.51660 -0.46546 -0.33587 -0.73848
27075 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
27076 -------- -------- -------- -------- -------- --------
27077 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
27078 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
27079 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
27080 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
27081 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
27082 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
27083 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
27084 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
27085 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
27086 2 C py 2.3 0.0 22.8 0.0 7.6 7.8
27087 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
27088 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
27089 3 P px 10.1 0.0 1.7 0.0 13.6 29.6
27090 3 P py 3.5 0.0 5.0 0.0 39.9 10.2
27091 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
27092
27093 18 19 20 21 22 23
27094 -1.04722 -0.61306 -0.18105 0.52663 1.06255 0.80333
27095 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
27096 -------- -------- -------- -------- -------- --------
27097 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
27098 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
27099 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
27100 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
27101 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
27102 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
27103 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
27104 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
27105 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
27106 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
27107 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
27108 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
27109 3 P px 0.0 0.2 0.0 0.9 0.0 24.1
27110 3 P py 0.0 0.6 0.0 2.7 0.0 8.3
27111 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
27112 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
27113 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
27114
27115 24 25 26 27 28 29
27116 1.87539 0.05997 0.15983 0.22547 0.27501 0.29593
27117 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
27118 -------- -------- -------- -------- -------- --------
27119 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
27120 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
27121 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
27122 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
27123 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
27124 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
27125 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
27126 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
27127 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
27128 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
27129 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
27130 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
27131 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
27132 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
27133 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
27134 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
27135 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
27136 3 P py 0.0 0.0 21.4 6.3 5.3 0.0
27137 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
27138 3 P dx2y2 0.0 0.0 16.6 0.6 0.5 0.0
27139 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
27140 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
27141 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
27142 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
27143 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
27144 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
27145
27146
27147-------------------------------------------------------------
27148 Forming the transition density ... done in 0.000386 sec
27149-------------------------------------------------------------
27150
27151
27152
27153==========================================
27154CASSCF UV, CD spectra and dipole moments
27155==========================================
27156-------------------
27157ABSORPTION SPECTRUM
27158-------------------
27159
27160Center of mass = ( 0.0000, -0.0000, -0.0000)
27161Nuclear contribution to the dipole moment = -1.798489, -1.049179, 0.000034 au
27162
27163Calculating the Dipole integrals ... done
27164Transforming integrals ... done
27165Calculating the Linear Momentum integrals ... done
27166Transforming integrals ... done
27167Calculating the Angular Momentum integrals ... done
27168Transforming integrals ... done
27169
27170------------------------------------------------------------------------------
27171 DIPOLE MOMENTS
27172------------------------------------------------------------------------------
27173 Root Block TX TY TZ |T|
27174 (Debye) (Debye) (Debye) (Debye)
27175------------------------------------------------------------------------------
27176 0 0 -0.09891 -0.05593 -0.00036 0.11363
27177
27178--------------
27179CASSCF TIMINGS
27180--------------
27181
27182Total time ... 12.9 sec
27183Sum of individual times ... 12.7 sec ( 98.8%)
27184
27185Calculation of AO operators
27186 F(Core) operator ... 2.6 sec ( 19.8%)
27187 G(Act) operator ... 2.5 sec ( 19.7%)
27188 J(AO) operators ... 0.0 sec ( 0.0%)
27189Calculation of MO transformed quantities
27190 J(MO) operators ... 7.3 sec ( 57.0%)
27191 (pq|rs) integrals ... 0.0 sec ( 0.0%)
27192 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
27193Configuration interaction steps
27194 CI-setup phase ... 0.0 sec ( 0.1%)
27195 CI-solution phase ... 0.3 sec ( 2.1%)
27196 Generation of densities ... 0.0 sec ( 0.1%)
27197Orbital improvement steps
27198 Orbital gradient ... 0.0 sec ( 0.0%)
27199 O(1) converger ... 0.0 sec ( 0.0%)
27200Properties ... 0.0 sec ( 0.0%)
27201 SOC integral calculation ... 0.0 sec ( 0.0%)
27202 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
27203 SOC RMEs ... 0.0 sec ( 0.0%)
27204
27205Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
27206
27207------------------------- --------------------
27208FINAL SINGLE POINT ENERGY -529.225959001805
27209------------------------- --------------------
27210
27211
27212
27213 ************************************************************
27214 * Program running with 4 parallel MPI-processes *
27215 * working on a common directory *
27216 ************************************************************
27217------------------------------------------------------------------------------
27218 ORCA SCF GRADIENT CALCULATION
27219------------------------------------------------------------------------------
27220
27221Gradient of the Hartree-Fock SCF energy:
27222Hartree-Fock type ... CASSCF
27223Number of electrons in CAS ... 7
27224Number of orbitals in CAS ... 8
27225File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
27226Number of operators ... 1
27227Number of atoms ... 6
27228Basis set dimensions ... 159
27229Integral neglect threshold ... 1.0e-13
27230Integral primitive cutoff ... 1.0e-14
27231SHARK Integral package ... ON
27232
27233Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
27234HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
27235Two-Electron gradient (SHARK) ... done ( 6.4 sec)
27236
27237------------------
27238CARTESIAN GRADIENT
27239------------------
27240
27241 1 C : 0.000070392 0.000012107 -0.000024259
27242 2 C : -0.000077043 -0.000027965 -0.000009231
27243 3 C : 0.000006218 0.000031724 0.000055407
27244 4 P : 0.000011080 -0.000014138 -0.000017823
27245 5 O : -0.000010647 -0.000001728 -0.000004094
27246 6 - : 0.000000000 0.000000000 0.000000000
27247
27248Difference to translation invariance:
27249 : -0.0000000000 -0.0000000000 0.0000000000
27250
27251Difference to rotation invariance:
27252 : 0.0000564959 -0.0000969933 0.0000032962
27253
27254Norm of the cartesian gradient ... 0.0001318386
27255RMS gradient ... 0.0000310747
27256MAX gradient ... 0.0000770430
27257
27258-------
27259TIMINGS
27260-------
27261
27262Total SCF gradient time ... 6.546 sec
27263
27264One electron gradient .... 0.018 sec ( 0.3%)
27265Two electron gradient .... 6.422 sec ( 98.1%)
27266
27267Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
27268------------------------------------------------------------------------------
27269 ORCA GEOMETRY RELAXATION STEP
27270------------------------------------------------------------------------------
27271
27272Reading the OPT-File ....done
27273Number of atoms .... 6
27274Number of degrees of freedom .... 18
27275Current Energy .... -529.225959002 Eh
27276Current gradient norm .... 0.000131839 Eh/bohr
27277# of structures/gradients available .... 32
27278# of structures/gradients to be used .... 10
27279First structure used .... 22
27280Maximum allowed component of the step .... 0.300
27281Making redundant internal coordinates ... done
27282Evaluating the coordinates ... done
27283Calculating the B-matrix .... done
27284Evaluating the initial hessian ... done
27285Transforming the gradients ....done
27286Building the approximate hessian ....(BFGS)done
27287Eigenvalues of the approximate hessian:
27288 -81.896102 0.000354 0.373866 0.859592 3.508593 6.181755
27289 7.291075 8.667700 11.871549 12.173485 25.012452 33.790761
27290 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
27291
27292computing the step ....done
27293
27294The length of the step is .... 0.100768
27295Storing new coordinates ....done
27296The predicted energy change is .... -0.000001799
27297Previously predicted energy change .... -0.000000002
27298Actually observed energy change .... -0.000000048
27299Ratio of predicted to observed change .... 28.009811222
27300
27301 .--------------------.
27302 ----------------------|Geometry convergence|-------------------------
27303 Item value Tolerance Converged
27304 ---------------------------------------------------------------------
27305 Energy change -0.0000000478 0.0000000100 NO
27306 RMS gradient 0.0000310747 0.0000080000 NO
27307 MAX gradient 0.0000770430 0.0000300000 NO
27308 RMS step 0.0237512518 0.0001000000 NO
27309 MAX step 0.0429677406 0.0002000000 NO
27310 -------------------------------------------------------------------------
27311
27312The optimization has not yet converged - more geometry cycles are needed
27313
27314
27315 *************************************************************
27316 * GEOMETRY OPTIMIZATION CYCLE 33 *
27317 *************************************************************
27318---------------------------------
27319CARTESIAN COORDINATES (ANGSTROEM)
27320---------------------------------
27321 C -1.628085 -0.955775 0.002839
27322 C -0.501974 -0.322156 0.003171
27323 C 0.586051 0.316816 -0.002957
27324 P 1.951334 1.157566 -0.000004
27325 O -2.633780 -1.511223 -0.002640
27326 - 0.024151 -0.048186 -0.006146
27327
27328----------------------------
27329CARTESIAN COORDINATES (A.U.)
27330----------------------------
27331 NO LB ZA FRAG MASS X Y Z
27332 0 C 6.0000 0 12.011 -3.076636 -1.806153 0.005365
27333 1 C 6.0000 0 12.011 -0.948594 -0.608787 0.005993
27334 2 C 6.0000 0 12.011 1.107476 0.598696 -0.005588
27335 3 P 15.0000 0 30.974 3.687487 2.187483 -0.000008
27336 4 O 8.0000 0 15.999 -4.977123 -2.855798 -0.004988
27337 5 - 0.0000 0 0.000 0.045639 -0.091058 -0.011613
27338
27339--------------------------------
27340INTERNAL COORDINATES (ANGSTROEM)
27341--------------------------------
27342 C 0 0 0 0.000000000000 0.00000000 0.00000000
27343 C 1 0 0 1.292129905218 0.00000000 0.00000000
27344 C 2 1 0 1.261793091613 178.90026433 0.00000000
27345 P 3 2 1 1.603392469609 178.73988076 33.18142957
27346 O 1 2 3 1.148901460286 179.47865993 14.26786027
27347 - 2 1 5 0.593257292745 177.92977095 235.94446699
27348
27349---------------------------
27350INTERNAL COORDINATES (A.U.)
27351---------------------------
27352 C 0 0 0 0.000000000000 0.00000000 0.00000000
27353 C 1 0 0 2.441771650311 0.00000000 0.00000000
27354 C 2 1 0 2.384443380823 178.90026433 0.00000000
27355 P 3 2 1 3.029972652753 178.73988076 33.18142957
27356 O 1 2 3 2.171109114802 179.47865993 14.26786027
27357 - 2 1 5 1.121093810240 177.92977095 235.94446699
27358
27359
27360
27361 ************************************************************
27362 * Program running with 4 parallel MPI-processes *
27363 * working on a common directory *
27364 ************************************************************
27365------------------------------------------------------------------------------
27366 ___
27367 / \ - P O W E R E D B Y -
27368 / \
27369 | | | _ _ __ _____ __ __
27370 | | | | | | | / \ | _ \ | | / |
27371 \ \/ | | | | / \ | | | | | | / /
27372 / \ \ | |__| | / /\ \ | |_| | | |/ /
27373 | | | | __ | / /__\ \ | / | \
27374 | | | | | | | | __ | | \ | |\ \
27375 \ / | | | | | | | | | |\ \ | | \ \
27376 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
27377
27378 - O R C A' S B I G F R I E N D -
27379 &
27380 - I N T E G R A L F E E D E R -
27381
27382 v1 FN, 2020, v2 2021
27383------------------------------------------------------------------------------
27384
27385
27386Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
27387----------------------
27388SHARK INTEGRAL PACKAGE
27389----------------------
27390
27391Number of atoms ... 6
27392Number of basis functions ... 208
27393Number of shells ... 92
27394Maximum angular momentum ... 3
27395Integral batch strategy ... SHARK/LIBINT Hybrid
27396RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
27397Printlevel ... 1
27398Contraction scheme used ... PARTIAL GENERAL contraction
27399Coulomb Range Separation ... NOT USED
27400Exchange Range Separation ... NOT USED
27401Finite Nucleus Model ... NOT USED
27402Auxiliary Coulomb fitting basis ... NOT available
27403Auxiliary J/K fitting basis ... NOT available
27404Auxiliary Correlation fitting basis ... NOT available
27405Auxiliary 'external' fitting basis ... NOT available
27406Integral threshold ... 1.000000e-13
27407Primitive cut-off ... 1.000000e-14
27408Primitive pair pre-selection threshold ... 1.000000e-14
27409
27410Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
27411Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
27412Organizing shell pair data ... done ( 0.0 sec)
27413Shell pair information
27414Total number of shell pairs ... 4278
27415Shell pairs after pre-screening ... 3164
27416Total number of primitive shell pairs ... 5062
27417Primitive shell pairs kept ... 3657
27418 la=0 lb=0: 890 shell pairs
27419 la=1 lb=0: 895 shell pairs
27420 la=1 lb=1: 208 shell pairs
27421 la=2 lb=0: 508 shell pairs
27422 la=2 lb=1: 207 shell pairs
27423 la=2 lb=2: 62 shell pairs
27424 la=3 lb=0: 233 shell pairs
27425 la=3 lb=1: 93 shell pairs
27426 la=3 lb=2: 53 shell pairs
27427 la=3 lb=3: 15 shell pairs
27428
27429Calculating one electron integrals ... done ( 0.0 sec)
27430Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.428920289235 Eh
27431
27432SHARK setup successfully completed in 0.2 seconds
27433
27434Maximum memory used throughout the entire GTOINT-calculation: 48.9 MB
27435
27436
27437 ************************************************************
27438 * Program running with 4 parallel MPI-processes *
27439 * working on a common directory *
27440 ************************************************************
27441
27442Diagonalization of the overlap matrix:
27443Smallest eigenvalue ... 1.803e-05
27444Time for diagonalization ... 0.004 sec
27445Threshold for overlap eigenvalues ... 1.000e-08
27446Number of eigenvalues below threshold ... 0
27447Time for construction of square roots ... 0.002 sec
27448Total time needed ... 0.007 sec
27449
27450
27451
27452 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
27453
27454
27455
27456 ************************************************************
27457 * Program running with 4 parallel MPI-processes *
27458 * working on a common directory *
27459 ************************************************************
27460-------------------------------------------------------------------------------
27461 ORCA-CASSCF
27462-------------------------------------------------------------------------------
27463
27464Setting up the integral package ... done
27465Building the CAS space ... done (1016 configurations for Mult=2)
27466----------------
27467GENERAL CI SETUP
27468----------------
27469
27470Checking configurations ... done
27471Determining NSOMO,NDOMO and NVMO ... done
27472Building up the tree ... done
27473Building N-1 electron tree ... done
27474Building RI configuration space ... done
27475Analyzing the RI configuration space ... done
27476Determining NDOMO,NSOMO,NVMO for RI space ... done
27477Determination of address arrays ... done
27478Looking for max. no of open shells ... done
27479Setting up coupling coefficient container ... Memory for address arrays ... done
27480Make address arrays ... done
27481Memory for buffers ... done
27482Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
27483Trivial cases - DOMO's ... done ( 0.0 MB)
27484Number of open shells ... 1
27485domo->virtual excitations ... done ( 0.0 MB)
27486domo->somo excitations ... done ( 0.0 MB)
27487somo->virtual excitations ... done ( 0.0 MB)
27488somo->somo excitations ... done ( 0.0 MB)
27489Number of open shells ... 3
27490domo->virtual excitations ... done ( 0.0 MB)
27491domo->somo excitations ... done ( 0.0 MB)
27492somo->virtual excitations ... done ( 0.0 MB)
27493somo->somo excitations ... done ( 0.0 MB)
27494Number of open shells ... 5
27495domo->virtual excitations ... done ( 0.0 MB)
27496domo->somo excitations ... done ( 0.0 MB)
27497somo->virtual excitations ... done ( 0.0 MB)
27498somo->somo excitations ... done ( 0.0 MB)
27499Number of open shells ... 7
27500domo->virtual excitations ... done ( 0.1 MB)
27501domo->somo excitations ... done ( 0.1 MB)
27502somo->virtual excitations ... done ( 0.1 MB)
27503somo->somo excitations ... done ( 0.1 MB)
27504Coupling container construction done
27505done
27506Now recording sub-block dimensions ... done
27507Memory used for TGeneralCI arrays = 0.7 MB
27508 Original space = 0.0
27509 RI space = 0.0
27510 Address arrays = 0.1
27511 Coupling coeffs = 0.5
27512Multiplicity ... 2
27513# of electrons ... 7
27514# of orbitals ... 8
27515# of roots requested ... 1
27516Configuration space:
27517# of configurations ... 1016
27518# of CSF's ... 2352
27519# of rejected configurations ... 0
27520Min. # of SOMOs ... 1
27521Max. # of SOMOs ... 7
27522Max. # of DOMOs ... 3
27523Max. # of VMOs ... 4
27524RI Configuration space:
27525# of configurations ... 1016
27526# of CSF's ... 2352
27527# of rejected configurations ... 0
27528Min. # of SOMOs ... 0
27529Max. # of SOMOs ... 7
27530Max. # of DOMOs ... 3
27531Max. # of VMOs ... 4
27532(N-1) Electron Configuration space:
27533# of configurations ... 784
27534CSF dimensions:
27535 1 SOMOs give 1 CSFs
27536 3 SOMOs give 2 CSFs
27537 5 SOMOs give 5 CSFs
27538 7 SOMOs give 14 CSFs
27539
27540
27541SYSTEM-SPECIFIC SETTINGS:
27542Number of active electrons ... 7
27543Number of active orbitals ... 8
27544Total number of electrons ... 41
27545Total number of orbitals ... 159
27546
27547Determined orbital ranges:
27548 Internal 0 - 16 ( 17 orbitals)
27549 Active 17 - 24 ( 8 orbitals)
27550 External 25 - 158 ( 134 orbitals)
27551Number of rotation parameters ... 3486
27552
27553CI-STEP:
27554CI strategy ... General CI
27555Number of multiplicity blocks ... 1
27556BLOCK 1 WEIGHT= 1.0000
27557 Multiplicity ... 2
27558 #(Configurations) ... 1016
27559 #(CSFs) ... 2352
27560 #(Roots) ... 1
27561 ROOT=0 WEIGHT= 1.000000
27562
27563 PrintLevel ... 1
27564 N(GuessMat) ... 512
27565 MaxDim(CI) ... 10
27566 MaxIter(CI) ... 64
27567 Energy Tolerance CI ... 1.00e-08
27568 Residual Tolerance CI ... 1.00e-08
27569 Shift(CI) ... 1.00e-04
27570
27571INTEGRAL-TRANSFORMATION-STEP:
27572 Algorithm ... EXACT
27573
27574ORBITAL-IMPROVEMENT-STEP:
27575 Algorithm ... SuperCI(PT)
27576 Default Parametrization ... CAYLEY
27577 Act-Act rotations ... depends on algorithm used
27578
27579 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
27580 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
27581
27582 MaxRot ... 2.00e-01
27583 Max. no of vectors (DIIS) ... 15
27584 DThresh (cut-off) metric ... 1.00e-06
27585 Switch step at gradient ... 3.00e-02
27586 Switch step at iteration ... 50
27587 Switch step to ... SuperCI(PT)
27588
27589SCF-SETTINGS:
27590 Incremental ... on
27591 RIJCOSX approximation ... off
27592 RI-JK approximation ... off
27593 AO integral handling ... DIRECT
27594 Integral Neglect Thresh ... 1.00e-13
27595 Primitive cutoff TCut ... 1.00e-14
27596 Energy convergence tolerance ... 1.00e-07
27597 Orbital gradient convergence ... 1.00e-05
27598 Max. number of iterations ... 75
27599
27600
27601FINAL ORBITALS:
27602 Active Orbitals ... natural
27603 Internal Orbitals ... canonical
27604 External Orbitals ... canonical
27605
27606------------------
27607CAS-SCF ITERATIONS
27608------------------
27609
27610
27611MACRO-ITERATION 1:
27612 --- Inactive Energy E0 = -516.89033484 Eh
27613CI-ITERATION 0:
27614 -529.204751579 0.026276463788 ( 0.00)
27615CI-ITERATION 1:
27616 -529.210360162 0.000184156075 ( 0.00)
27617CI-ITERATION 2:
27618 -529.210400538 0.000002966884 ( 0.00)
27619CI-ITERATION 3:
27620 -529.210401165 0.000000032913 ( 0.00)
27621CI-ITERATION 4:
27622 -529.210401172 0.000000000214 ( 0.00)
27623 CI-PROBLEM SOLVED
27624 DENSITIES MADE
27625
27626 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
27627
27628BLOCK 1 MULT= 2 NROOTS= 1
27629ROOT 0: E= -529.2104011722 Eh
27630 0.97302 [ 0]: 22210000
27631 0.00908 [ 24]: 22012000
27632 0.00816 [ 70]: 21111100
27633 0.00417 [ 634]: 02210020
27634 0.00342 [ 148]: 20210200
27635
27636 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
27637
27638 E(CAS)= -529.210401172 Eh DE= 0.000000e+00
27639 --- Energy gap subspaces: Ext-Act = -1.798 Act-Int = -0.708
27640 N(occ)= 1.99117 1.98248 1.97241 1.00000 0.02722 0.01585 0.00884 0.00204
27641 ||g|| = 8.140010e-01 Max(G)= 3.539467e-01 Rot=23,3
27642 --- Orbital Update [SuperCI(PT)]
27643 --- Canonicalize Internal Space
27644 --- Canonicalize External Space
27645 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.072416756 Max(X)(23,16) = -0.030690223
27646 --- SFit(Active Orbitals)
27647
27648MACRO-ITERATION 2:
27649 --- Inactive Energy E0 = -516.90547551 Eh
27650CI-ITERATION 0:
27651 -529.217647931 0.026636802857 ( 0.00)
27652CI-ITERATION 1:
27653 -529.223321486 0.000184203551 ( 0.00)
27654CI-ITERATION 2:
27655 -529.223361812 0.000002959779 ( 0.00)
27656CI-ITERATION 3:
27657 -529.223362438 0.000000032390 ( 0.00)
27658CI-ITERATION 4:
27659 -529.223362445 0.000000000209 ( 0.00)
27660 CI-PROBLEM SOLVED
27661 DENSITIES MADE
27662 E(CAS)= -529.223362445 Eh DE= -1.296127e-02
27663 --- Energy gap subspaces: Ext-Act = -1.800 Act-Int = -0.712
27664 N(occ)= 1.99119 1.98248 1.97242 1.00000 0.02721 0.01584 0.00879 0.00206
27665 ||g|| = 2.059882e-01 Max(G)= -5.760504e-02 Rot=121,16
27666 --- Orbital Update [SuperCI(PT)]
27667 --- Canonicalize Internal Space
27668 --- Canonicalize External Space
27669 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.029194855 Max(X)(17,16) = 0.016369217
27670 --- SFit(Active Orbitals)
27671
27672MACRO-ITERATION 3:
27673 --- Inactive Energy E0 = -516.90189182 Eh
27674CI-ITERATION 0:
27675 -529.218999658 0.026654609430 ( 0.00)
27676CI-ITERATION 1:
27677 -529.224672930 0.000184225661 ( 0.00)
27678CI-ITERATION 2:
27679 -529.224713238 0.000002962147 ( 0.00)
27680CI-ITERATION 3:
27681 -529.224713864 0.000000032461 ( 0.00)
27682CI-ITERATION 4:
27683 -529.224713871 0.000000000209 ( 0.00)
27684 CI-PROBLEM SOLVED
27685 DENSITIES MADE
27686 E(CAS)= -529.224713871 Eh DE= -1.351426e-03
27687 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.708
27688 N(occ)= 1.99119 1.98245 1.97243 1.00000 0.02723 0.01584 0.00879 0.00206
27689 ||g|| = 5.978695e-02 Max(G)= 2.018175e-02 Rot=24,16
27690 --- Orbital Update [SuperCI(PT)]
27691 --- Canonicalize Internal Space
27692 --- Canonicalize External Space
27693 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.013855950 Max(X)(17,16) = 0.005010107
27694 --- SFit(Active Orbitals)
27695
27696MACRO-ITERATION 4:
27697 --- Inactive Energy E0 = -516.89955023 Eh
27698CI-ITERATION 0:
27699 -529.219333518 0.026673991604 ( 0.00)
27700CI-ITERATION 1:
27701 -529.225009569 0.000183998300 ( 0.00)
27702CI-ITERATION 2:
27703 -529.225049809 0.000002950961 ( 0.00)
27704CI-ITERATION 3:
27705 -529.225050432 0.000000032325 ( 0.00)
27706CI-ITERATION 4:
27707 -529.225050439 0.000000000208 ( 0.00)
27708 CI-PROBLEM SOLVED
27709 DENSITIES MADE
27710 E(CAS)= -529.225050439 Eh DE= -3.365684e-04
27711 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.708
27712 N(occ)= 1.99121 1.98245 1.97246 1.00000 0.02722 0.01584 0.00877 0.00206
27713 ||g|| = 3.493724e-02 Max(G)= 1.271080e-02 Rot=23,16
27714 --- Orbital Update [SuperCI(PT)]
27715 --- Canonicalize Internal Space
27716 --- Canonicalize External Space
27717 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010599805 Max(X)(17,16) = 0.005681868
27718 --- SFit(Active Orbitals)
27719
27720MACRO-ITERATION 5:
27721 --- Inactive Energy E0 = -516.89638534 Eh
27722CI-ITERATION 0:
27723 -529.219541034 0.026681734834 ( 0.00)
27724CI-ITERATION 1:
27725 -529.225218399 0.000183775198 ( 0.00)
27726CI-ITERATION 2:
27727 -529.225258565 0.000002938722 ( 0.00)
27728CI-ITERATION 3:
27729 -529.225259186 0.000000032220 ( 0.00)
27730CI-ITERATION 4:
27731 -529.225259193 0.000000000208 ( 0.00)
27732 CI-PROBLEM SOLVED
27733 DENSITIES MADE
27734 E(CAS)= -529.225259193 Eh DE= -2.087536e-04
27735 --- Energy gap subspaces: Ext-Act = -1.805 Act-Int = -0.706
27736 N(occ)= 1.99123 1.98243 1.97249 1.00000 0.02720 0.01583 0.00875 0.00207
27737 ||g|| = 1.307164e-02 Max(G)= 4.191094e-03 Rot=23,16
27738 --- Orbital Update [SuperCI(PT)]
27739 --- Canonicalize Internal Space
27740 --- Canonicalize External Space
27741 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008517383 Max(X)(17,16) = 0.004580871
27742 --- SFit(Active Orbitals)
27743
27744MACRO-ITERATION 6:
27745 --- Inactive Energy E0 = -516.89545959 Eh
27746CI-ITERATION 0:
27747 -529.219575053 0.026678716868 ( 0.00)
27748CI-ITERATION 1:
27749 -529.225251730 0.000183680629 ( 0.00)
27750CI-ITERATION 2:
27751 -529.225291868 0.000002934475 ( 0.00)
27752CI-ITERATION 3:
27753 -529.225292488 0.000000032169 ( 0.00)
27754CI-ITERATION 4:
27755 -529.225292495 0.000000000208 ( 0.00)
27756 CI-PROBLEM SOLVED
27757 DENSITIES MADE
27758 E(CAS)= -529.225292495 Eh DE= -3.330170e-05
27759 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.706
27760 N(occ)= 1.99122 1.98243 1.97251 1.00000 0.02718 0.01583 0.00875 0.00206
27761 ||g|| = 7.093733e-03 Max(G)= 2.596749e-03 Rot=23,16
27762 --- Orbital Update [SuperCI(PT)]
27763 --- Canonicalize Internal Space
27764 --- Canonicalize External Space
27765 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008732155 Max(X)(17,16) = 0.004419033
27766 --- SFit(Active Orbitals)
27767
27768MACRO-ITERATION 7:
27769 --- Inactive Energy E0 = -516.89538382 Eh
27770CI-ITERATION 0:
27771 -529.219570803 0.026679538106 ( 0.00)
27772CI-ITERATION 1:
27773 -529.225247603 0.000183673839 ( 0.00)
27774CI-ITERATION 2:
27775 -529.225287740 0.000002934129 ( 0.00)
27776CI-ITERATION 3:
27777 -529.225288360 0.000000032163 ( 0.00)
27778CI-ITERATION 4:
27779 -529.225288367 0.000000000208 ( 0.00)
27780 CI-PROBLEM SOLVED
27781 DENSITIES MADE
27782 E(CAS)= -529.225288367 Eh DE= 4.128007e-06
27783 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.706
27784 N(occ)= 1.99123 1.98243 1.97251 1.00000 0.02718 0.01583 0.00875 0.00206
27785 ||g|| = 7.905413e-03 Max(G)= 2.837066e-03 Rot=23,16
27786 --- Orbital Update [SuperCI(PT)]
27787 --- Canonicalize Internal Space
27788 --- Canonicalize External Space
27789 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.008443640 Max(X)(17,16) = 0.004239000
27790 --- SFit(Active Orbitals)
27791
27792MACRO-ITERATION 8:
27793 --- Inactive Energy E0 = -516.89369805 Eh
27794CI-ITERATION 0:
27795 -529.219556967 0.026678146175 ( 0.00)
27796CI-ITERATION 1:
27797 -529.225233107 0.000183561650 ( 0.00)
27798CI-ITERATION 2:
27799 -529.225273209 0.000002928938 ( 0.00)
27800CI-ITERATION 3:
27801 -529.225273827 0.000000032112 ( 0.00)
27802CI-ITERATION 4:
27803 -529.225273834 0.000000000207 ( 0.00)
27804 CI-PROBLEM SOLVED
27805 DENSITIES MADE
27806 E(CAS)= -529.225273834 Eh DE= 1.453268e-05
27807 --- Energy gap subspaces: Ext-Act = -1.805 Act-Int = -0.706
27808 N(occ)= 1.99125 1.98243 1.97250 1.00000 0.02720 0.01583 0.00873 0.00206
27809 ||g|| = 9.637361e-03 Max(G)= 3.522609e-03 Rot=23,16
27810 --- Orbital Update [SuperCI(PT)]
27811 --- Canonicalize Internal Space
27812 --- Canonicalize External Space
27813 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005768543 Max(X)(17,16) = 0.002703055
27814 --- SFit(Active Orbitals)
27815
27816MACRO-ITERATION 9:
27817 --- Inactive Energy E0 = -516.89275193 Eh
27818CI-ITERATION 0:
27819 -529.219570404 0.026676208454 ( 0.00)
27820CI-ITERATION 1:
27821 -529.225245508 0.000183413736 ( 0.00)
27822CI-ITERATION 2:
27823 -529.225285566 0.000002923694 ( 0.00)
27824CI-ITERATION 3:
27825 -529.225286183 0.000000032041 ( 0.00)
27826CI-ITERATION 4:
27827 -529.225286190 0.000000000207 ( 0.00)
27828 CI-PROBLEM SOLVED
27829 DENSITIES MADE
27830 E(CAS)= -529.225286190 Eh DE= -1.235588e-05
27831 --- Energy gap subspaces: Ext-Act = -1.805 Act-Int = -0.706
27832 N(occ)= 1.99125 1.98243 1.97251 1.00000 0.02718 0.01583 0.00873 0.00206
27833 ||g|| = 6.921847e-03 Max(G)= 2.186983e-03 Rot=24,16
27834 --- Orbital Update [SuperCI(PT)]
27835 --- Canonicalize Internal Space
27836 --- Canonicalize External Space
27837 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002953670 Max(X)(20,15) = 0.001127685
27838 --- SFit(Active Orbitals)
27839
27840MACRO-ITERATION 10:
27841 --- Inactive Energy E0 = -516.89338487 Eh
27842CI-ITERATION 0:
27843 -529.219580778 0.026672792880 ( 0.00)
27844CI-ITERATION 1:
27845 -529.225255374 0.000183419354 ( 0.00)
27846CI-ITERATION 2:
27847 -529.225295431 0.000002923976 ( 0.00)
27848CI-ITERATION 3:
27849 -529.225296049 0.000000032043 ( 0.00)
27850CI-ITERATION 4:
27851 -529.225296056 0.000000000207 ( 0.00)
27852 CI-PROBLEM SOLVED
27853 DENSITIES MADE
27854 E(CAS)= -529.225296056 Eh DE= -9.865675e-06
27855 --- Energy gap subspaces: Ext-Act = -1.805 Act-Int = -0.705
27856 N(occ)= 1.99124 1.98244 1.97254 1.00000 0.02715 0.01583 0.00874 0.00206
27857 ||g|| = 4.693569e-03 Max(G)= -1.750226e-03 Rot=24,16
27858 --- Orbital Update [SuperCI(PT)]
27859 --- Canonicalize Internal Space
27860 --- Canonicalize External Space
27861 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001802739 Max(X)(20,15) = 0.000823969
27862 --- SFit(Active Orbitals)
27863
27864MACRO-ITERATION 11:
27865 --- Inactive Energy E0 = -516.89423929 Eh
27866CI-ITERATION 0:
27867 -529.219584298 0.026669027452 ( 0.00)
27868CI-ITERATION 1:
27869 -529.225258764 0.000183461772 ( 0.00)
27870CI-ITERATION 2:
27871 -529.225298833 0.000002924657 ( 0.00)
27872CI-ITERATION 3:
27873 -529.225299451 0.000000032048 ( 0.00)
27874CI-ITERATION 4:
27875 -529.225299458 0.000000000207 ( 0.00)
27876 CI-PROBLEM SOLVED
27877 DENSITIES MADE
27878 E(CAS)= -529.225299458 Eh DE= -3.402014e-06
27879 --- Energy gap subspaces: Ext-Act = -1.805 Act-Int = -0.705
27880 N(occ)= 1.99124 1.98244 1.97255 1.00000 0.02713 0.01583 0.00874 0.00206
27881 ||g|| = 1.981333e-03 Max(G)= 7.511481e-04 Rot=24,16
27882 --- Orbital Update [SuperCI(PT)]
27883 --- Canonicalize Internal Space
27884 --- Canonicalize External Space
27885 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001332673 Max(X)(25,23) = -0.000540292
27886 --- SFit(Active Orbitals)
27887
27888MACRO-ITERATION 12:
27889 --- Inactive Energy E0 = -516.89447511 Eh
27890CI-ITERATION 0:
27891 -529.219585475 0.026665186993 ( 0.00)
27892CI-ITERATION 1:
27893 -529.225259748 0.000183495204 ( 0.00)
27894CI-ITERATION 2:
27895 -529.225299826 0.000002924863 ( 0.00)
27896CI-ITERATION 3:
27897 -529.225300444 0.000000032051 ( 0.00)
27898CI-ITERATION 4:
27899 -529.225300450 0.000000000207 ( 0.00)
27900 CI-PROBLEM SOLVED
27901 DENSITIES MADE
27902 E(CAS)= -529.225300450 Eh DE= -9.928521e-07
27903 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.705
27904 N(occ)= 1.99124 1.98245 1.97256 1.00000 0.02712 0.01583 0.00875 0.00206
27905 ||g|| = 8.133132e-04 Max(G)= -2.455973e-04 Rot=25,20
27906 --- Orbital Update [SuperCI(PT)]
27907 --- Canonicalize Internal Space
27908 --- Canonicalize External Space
27909 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001277940 Max(X)(25,23) = -0.000586979
27910 --- SFit(Active Orbitals)
27911
27912MACRO-ITERATION 13:
27913 --- Inactive Energy E0 = -516.89445025 Eh
27914CI-ITERATION 0:
27915 -529.219585751 0.026664225203 ( 0.00)
27916CI-ITERATION 1:
27917 -529.225259955 0.000183499454 ( 0.00)
27918CI-ITERATION 2:
27919 -529.225300034 0.000002924852 ( 0.00)
27920CI-ITERATION 3:
27921 -529.225300651 0.000000032051 ( 0.00)
27922CI-ITERATION 4:
27923 -529.225300658 0.000000000207 ( 0.00)
27924 CI-PROBLEM SOLVED
27925 DENSITIES MADE
27926 E(CAS)= -529.225300658 Eh DE= -2.078722e-07
27927 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.705
27928 N(occ)= 1.99124 1.98245 1.97256 1.00000 0.02712 0.01583 0.00875 0.00206
27929 ||g|| = 6.127172e-04 Max(G)= -2.211000e-04 Rot=25,20
27930 --- Orbital Update [SuperCI(PT)]
27931 --- Canonicalize Internal Space
27932 --- Canonicalize External Space
27933 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001296867 Max(X)(25,23) = -0.000609579
27934 --- SFit(Active Orbitals)
27935
27936MACRO-ITERATION 14:
27937 --- Inactive Energy E0 = -516.89460958 Eh
27938CI-ITERATION 0:
27939 -529.219585320 0.026664976963 ( 0.00)
27940CI-ITERATION 1:
27941 -529.225259555 0.000183503262 ( 0.00)
27942CI-ITERATION 2:
27943 -529.225299634 0.000002924834 ( 0.00)
27944CI-ITERATION 3:
27945 -529.225300252 0.000000032051 ( 0.00)
27946CI-ITERATION 4:
27947 -529.225300259 0.000000000207 ( 0.00)
27948 CI-PROBLEM SOLVED
27949 DENSITIES MADE
27950 E(CAS)= -529.225300259 Eh DE= 3.996404e-07
27951 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.705
27952 N(occ)= 1.99124 1.98245 1.97256 1.00000 0.02712 0.01583 0.00875 0.00206
27953 ||g|| = 9.311619e-04 Max(G)= -3.201586e-04 Rot=24,15
27954 --- Orbital Update [SuperCI(PT)]
27955 --- Canonicalize Internal Space
27956 --- Canonicalize External Space
27957 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001203163 Max(X)(25,23) = -0.000548648
27958 --- SFit(Active Orbitals)
27959
27960MACRO-ITERATION 15:
27961 --- Inactive Energy E0 = -516.89482212 Eh
27962CI-ITERATION 0:
27963 -529.219585288 0.026662530051 ( 0.00)
27964CI-ITERATION 1:
27965 -529.225259200 0.000183521575 ( 0.00)
27966CI-ITERATION 2:
27967 -529.225299282 0.000002924034 ( 0.00)
27968CI-ITERATION 3:
27969 -529.225299899 0.000000032044 ( 0.00)
27970CI-ITERATION 4:
27971 -529.225299906 0.000000000207 ( 0.00)
27972 CI-PROBLEM SOLVED
27973 DENSITIES MADE
27974 E(CAS)= -529.225299906 Eh DE= 3.525473e-07
27975 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.705
27976 N(occ)= 1.99124 1.98245 1.97257 1.00000 0.02711 0.01582 0.00875 0.00206
27977 ||g|| = 1.373297e-03 Max(G)= 4.343003e-04 Rot=149,15
27978 --- Orbital Update [SuperCI(PT)]
27979 --- Canonicalize Internal Space
27980 --- Canonicalize External Space
27981 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000926584 Max(X)(25,23) = -0.000391335
27982 --- SFit(Active Orbitals)
27983
27984MACRO-ITERATION 16:
27985 --- Inactive Energy E0 = -516.89476239 Eh
27986CI-ITERATION 0:
27987 -529.219585837 0.026659566019 ( 0.00)
27988CI-ITERATION 1:
27989 -529.225259402 0.000183504709 ( 0.00)
27990CI-ITERATION 2:
27991 -529.225299477 0.000002922722 ( 0.00)
27992CI-ITERATION 3:
27993 -529.225300094 0.000000032027 ( 0.00)
27994CI-ITERATION 4:
27995 -529.225300101 0.000000000207 ( 0.00)
27996 CI-PROBLEM SOLVED
27997 DENSITIES MADE
27998 E(CAS)= -529.225300101 Eh DE= -1.946319e-07
27999 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.705
28000 N(occ)= 1.99124 1.98245 1.97258 1.00000 0.02710 0.01582 0.00875 0.00206
28001 ||g|| = 1.024461e-03 Max(G)= -3.268554e-04 Rot=23,16
28002 --- Orbital Update [SuperCI(PT)]
28003 --- Canonicalize Internal Space
28004 --- Canonicalize External Space
28005 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000722245 Max(X)(25,23) = -0.000275090
28006 --- SFit(Active Orbitals)
28007
28008MACRO-ITERATION 17:
28009 --- Inactive Energy E0 = -516.89453993 Eh
28010CI-ITERATION 0:
28011 -529.219586156 0.026659129454 ( 0.00)
28012CI-ITERATION 1:
28013 -529.225259710 0.000183474446 ( 0.00)
28014CI-ITERATION 2:
28015 -529.225299777 0.000002922326 ( 0.00)
28016CI-ITERATION 3:
28017 -529.225300394 0.000000032019 ( 0.00)
28018CI-ITERATION 4:
28019 -529.225300401 0.000000000207 ( 0.00)
28020 CI-PROBLEM SOLVED
28021 DENSITIES MADE
28022 E(CAS)= -529.225300401 Eh DE= -3.003463e-07
28023 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.705
28024 N(occ)= 1.99124 1.98245 1.97258 1.00000 0.02710 0.01582 0.00875 0.00206
28025 ||g|| = 6.568038e-04 Max(G)= -2.017803e-04 Rot=23,16
28026 --- Orbital Update [SuperCI(PT)]
28027 --- Canonicalize Internal Space
28028 --- Canonicalize External Space
28029 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000680481 Max(X)(25,23) = -0.000257987
28030 --- SFit(Active Orbitals)
28031
28032MACRO-ITERATION 18:
28033 --- Inactive Energy E0 = -516.89437212 Eh
28034CI-ITERATION 0:
28035 -529.219586217 0.026659488899 ( 0.00)
28036CI-ITERATION 1:
28037 -529.225259854 0.000183463139 ( 0.00)
28038CI-ITERATION 2:
28039 -529.225299919 0.000002922496 ( 0.00)
28040CI-ITERATION 3:
28041 -529.225300536 0.000000032020 ( 0.00)
28042CI-ITERATION 4:
28043 -529.225300543 0.000000000207 ( 0.00)
28044 CI-PROBLEM SOLVED
28045 DENSITIES MADE
28046 E(CAS)= -529.225300543 Eh DE= -1.419110e-07
28047 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.705
28048 N(occ)= 1.99124 1.98245 1.97257 1.00000 0.02711 0.01582 0.00875 0.00206
28049 ||g|| = 4.958109e-04 Max(G)= -1.414873e-04 Rot=21,16
28050 --- Orbital Update [SuperCI(PT)]
28051 --- Canonicalize Internal Space
28052 --- Canonicalize External Space
28053 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000692735 Max(X)(25,23) = -0.000267720
28054 --- SFit(Active Orbitals)
28055
28056MACRO-ITERATION 19:
28057 --- Inactive Energy E0 = -516.89448772 Eh
28058CI-ITERATION 0:
28059 -529.219586239 0.026658973947 ( 0.00)
28060CI-ITERATION 1:
28061 -529.225259740 0.000183455788 ( 0.00)
28062CI-ITERATION 2:
28063 -529.225299803 0.000002921888 ( 0.00)
28064CI-ITERATION 3:
28065 -529.225300420 0.000000032012 ( 0.00)
28066CI-ITERATION 4:
28067 -529.225300426 0.000000000207 ( 0.00)
28068 CI-PROBLEM SOLVED
28069 DENSITIES MADE
28070 E(CAS)= -529.225300426 Eh DE= 1.164836e-07
28071 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.705
28072 N(occ)= 1.99124 1.98245 1.97258 1.00000 0.02710 0.01582 0.00875 0.00206
28073 ||g|| = 6.335444e-04 Max(G)= -1.927787e-04 Rot=23,16
28074 --- Orbital Update [SuperCI(PT)]
28075 --- Canonicalize Internal Space
28076 --- Canonicalize External Space
28077 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000660108 Max(X)(25,23) = -0.000242437
28078 --- SFit(Active Orbitals)
28079
28080MACRO-ITERATION 20:
28081 --- Inactive Energy E0 = -516.89462618 Eh
28082CI-ITERATION 0:
28083 -529.219586399 0.026657754977 ( 0.00)
28084CI-ITERATION 1:
28085 -529.225259641 0.000183418648 ( 0.00)
28086CI-ITERATION 2:
28087 -529.225299691 0.000002920436 ( 0.00)
28088CI-ITERATION 3:
28089 -529.225300307 0.000000031992 ( 0.00)
28090CI-ITERATION 4:
28091 -529.225300314 0.000000000207 ( 0.00)
28092 CI-PROBLEM SOLVED
28093 DENSITIES MADE
28094 E(CAS)= -529.225300314 Eh DE= 1.123602e-07
28095 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.705
28096 N(occ)= 1.99124 1.98245 1.97258 1.00000 0.02709 0.01582 0.00875 0.00206
28097 ||g|| = 6.764992e-04 Max(G)= 2.542295e-04 Rot=24,14
28098 --- Orbital Update [SuperCI(PT)]
28099 --- Canonicalize Internal Space
28100 --- Canonicalize External Space
28101 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000545503 Max(X)(86,24) = 0.000192435
28102 --- SFit(Active Orbitals)
28103
28104MACRO-ITERATION 21:
28105 --- Inactive Energy E0 = -516.89449253 Eh
28106CI-ITERATION 0:
28107 -529.219586423 0.026658054718 ( 0.00)
28108CI-ITERATION 1:
28109 -529.225259716 0.000183416226 ( 0.00)
28110CI-ITERATION 2:
28111 -529.225299767 0.000002920992 ( 0.00)
28112CI-ITERATION 3:
28113 -529.225300384 0.000000031997 ( 0.00)
28114CI-ITERATION 4:
28115 -529.225300391 0.000000000207 ( 0.00)
28116 CI-PROBLEM SOLVED
28117 DENSITIES MADE
28118 E(CAS)= -529.225300391 Eh DE= -7.675055e-08
28119 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.705
28120 N(occ)= 1.99124 1.98245 1.97258 1.00000 0.02710 0.01582 0.00875 0.00206
28121 ||g|| = 5.665924e-04 Max(G)= -1.765419e-04 Rot=21,16
28122 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
28123 --- FINALIZING ORBITALS ---
28124 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
28125 --- Forming Natural Orbitals
28126 --- Canonicalize Internal Space
28127 --- Canonicalize External Space
28128
28129MACRO-ITERATION 22:
28130 --- Inactive Energy E0 = -516.89449253 Eh
28131 --- All densities will be recomputed
28132CI-ITERATION 0:
28133 -529.219586558 0.026651433633 ( 0.00)
28134CI-ITERATION 1:
28135 -529.225259613 0.000183699246 ( 0.00)
28136CI-ITERATION 2:
28137 -529.225299766 0.000002926863 ( 0.00)
28138CI-ITERATION 3:
28139 -529.225300384 0.000000032026 ( 0.00)
28140CI-ITERATION 4:
28141 -529.225300391 0.000000000207 ( 0.00)
28142 CI-PROBLEM SOLVED
28143 DENSITIES MADE
28144 E(CAS)= -529.225300391 Eh DE= 4.547474e-13
28145 --- Energy gap subspaces: Ext-Act = -1.804 Act-Int = -0.705
28146 N(occ)= 1.99126 1.98260 1.97265 1.00000 0.02693 0.01577 0.00874 0.00205
28147 ||g|| = 5.666095e-04 Max(G)= -1.787824e-04 Rot=21,16
28148 --- Number of divergent steps = 6
28149--------------
28150CASSCF RESULTS
28151--------------
28152
28153Final CASSCF energy : -529.225300391 Eh -14400.9526 eV
28154
28155
28156---------------------------------------------
28157CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
28158---------------------------------------------
28159
28160ROOT 0: E= -529.2253003909 Eh
28161 0.97338 [ 0]: 22210000
28162 0.00901 [ 24]: 22012000
28163 0.00815 [ 70]: 21111100
28164 0.00413 [ 634]: 02210020
28165 0.00342 [ 148]: 20210200
28166
28167
28168--------------
28169DENSITY MATRIX
28170--------------
28171
28172 0 1 2 3 4 5
28173 0 1.991265 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
28174 1 -0.000000 1.982604 -0.000000 0.000000 0.000000 -0.000000
28175 2 0.000000 -0.000000 1.972649 0.000000 -0.000000 0.000000
28176 3 -0.000000 0.000000 0.000000 1.000000 0.000000 -0.000000
28177 4 -0.000000 0.000000 -0.000000 0.000000 0.026927 -0.000000
28178 5 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.015768
28179 6 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
28180 7 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
28181 6 7
28182 0 -0.000000 -0.000000
28183 1 0.000000 -0.000000
28184 2 -0.000000 0.000000
28185 3 -0.000000 0.000000
28186 4 -0.000000 -0.000000
28187 5 -0.000000 -0.000000
28188 6 0.008735 0.000000
28189 7 0.000000 0.002052
28190Trace of the electron density: 7.000000
28191Extracting Spin-Density from 2-RDM (MULT=2) ... done
28192
28193-------------------
28194SPIN-DENSITY MATRIX
28195-------------------
28196
28197 0 1 2 3 4 5
28198 0 0.000180 0.000003 0.000001 0.000014 0.000040 0.000257
28199 1 0.000003 -0.000004 -0.000000 0.000011 0.000004 0.000036
28200 2 0.000001 -0.000000 -0.000000 0.000000 -0.000031 -0.000003
28201 3 0.000014 0.000011 0.000000 0.999640 -0.000001 0.000020
28202 4 0.000040 0.000004 -0.000031 -0.000001 0.000000 -0.000000
28203 5 0.000257 0.000036 -0.000003 0.000020 -0.000000 0.000004
28204 6 0.014245 0.000296 0.000019 -0.000006 0.000001 0.000001
28205 7 0.000015 -0.000284 0.000001 0.000001 0.000000 0.000000
28206 6 7
28207 0 0.014245 0.000015
28208 1 0.000296 -0.000284
28209 2 0.000019 0.000001
28210 3 -0.000006 0.000001
28211 4 0.000001 0.000000
28212 5 0.000001 0.000000
28213 6 0.000180 -0.000000
28214 7 -0.000000 0.000000
28215Trace of the spin density: 1.000000
28216
28217-----------------
28218ENERGY COMPONENTS
28219-----------------
28220
28221One electron energy : -1017.513181592 Eh -27687.9413 eV
28222Two electron energy : 341.858960912 Eh 9302.4553 eV
28223Nuclear repulsion energy : 146.428920289 Eh 3984.5335 eV
28224 ----------------
28225 -529.225300391
28226
28227Kinetic energy : 529.169150269 Eh 14399.4246 eV
28228Potential energy : -1058.394450660 Eh -28800.3772 eV
28229Virial ratio : -2.000106110
28230 ----------------
28231 -529.225300391
28232
28233Core energy : -516.894492529 Eh -14065.4142 eV
28234
28235
28236----------------------------
28237LOEWDIN REDUCED ACTIVE MOs
28238----------------------------
28239
28240 12 13 14 15 16 17
28241 -0.67038 -0.66193 -0.51568 -0.46633 -0.33735 -0.74520
28242 2.00000 2.00000 2.00000 2.00000 2.00000 1.99126
28243 -------- -------- -------- -------- -------- --------
28244 0 C pz 0.0 29.1 0.0 1.5 0.0 0.0
28245 0 C py 0.0 0.0 9.4 0.0 8.8 0.0
28246 0 C dxz 0.0 2.5 0.0 5.4 0.0 0.0
28247 1 C pz 0.0 5.4 0.0 35.5 0.0 0.0
28248 1 C px 0.4 0.0 10.1 0.0 2.7 1.7
28249 1 C py 0.1 0.0 30.8 0.0 8.2 0.6
28250 2 C s 1.5 0.0 0.0 0.0 0.0 18.1
28251 2 C pz 0.0 1.2 0.0 35.4 0.0 0.0
28252 2 C px 6.7 0.0 8.2 0.0 2.7 22.5
28253 2 C py 2.5 0.0 22.8 0.0 7.1 8.3
28254 2 C dx2y2 0.2 0.0 0.7 0.0 7.0 0.0
28255 3 P s 72.9 0.0 0.0 0.0 0.0 1.5
28256 3 P pz 0.0 0.1 0.0 5.4 0.0 0.0
28257 3 P px 10.3 0.0 2.0 0.0 14.3 29.3
28258 3 P py 3.8 0.0 5.3 0.0 37.7 10.9
28259 4 O pz 0.0 57.2 0.0 9.1 0.0 0.0
28260
28261 18 19 20 21 22 23
28262 -1.04245 -0.61140 -0.18169 0.52411 1.04944 0.83198
28263 1.98260 1.97265 1.00000 0.02693 0.01577 0.00874
28264 -------- -------- -------- -------- -------- --------
28265 0 C s 10.8 0.0 0.0 0.0 13.7 0.0
28266 0 C px 17.5 3.5 0.0 7.0 11.9 0.0
28267 0 C py 5.3 11.5 0.0 23.1 3.6 0.0
28268 0 C dx2y2 0.1 6.8 0.0 2.5 2.0 0.0
28269 0 C dxy 0.3 2.6 0.0 0.9 5.3 0.0
28270 1 C pz 0.0 0.0 10.1 0.0 0.0 0.0
28271 2 C s 0.0 0.0 0.0 0.0 0.0 19.4
28272 2 C pz 0.0 0.0 5.6 0.0 0.0 0.0
28273 2 C px 0.0 0.1 0.0 0.3 0.1 21.0
28274 2 C py 0.0 0.3 0.0 0.8 0.0 7.9
28275 2 C dxz 0.0 0.0 7.2 0.0 0.0 0.0
28276 3 P pz 0.0 0.0 62.9 0.0 0.0 0.0
28277 3 P px 0.0 0.2 0.0 1.0 0.0 22.7
28278 3 P py 0.0 0.6 0.0 2.6 0.0 8.6
28279 4 O s 1.9 0.0 0.0 0.0 5.5 0.0
28280 4 O px 46.0 16.7 0.0 10.7 31.8 0.0
28281 4 O py 14.5 53.4 0.0 34.1 10.0 0.0
28282
28283 24 25 26 27 28 29
28284 1.86555 0.06169 0.15928 0.22517 0.27741 0.29233
28285 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
28286 -------- -------- -------- -------- -------- --------
28287 0 C s 4.2 0.0 0.0 12.9 4.7 0.0
28288 0 C pz 0.0 20.6 0.0 0.0 0.0 22.6
28289 0 C px 6.1 0.0 0.0 2.5 19.3 0.0
28290 0 C py 1.8 0.0 0.1 0.8 6.4 0.0
28291 0 C dxy 9.2 0.0 1.0 0.8 0.3 0.0
28292 1 C s 0.9 0.0 0.0 9.6 3.2 0.0
28293 1 C pz 0.0 1.0 0.0 0.0 0.0 14.7
28294 1 C px 1.0 0.0 1.9 3.6 9.8 0.0
28295 1 C py 0.3 0.0 5.9 1.2 3.2 0.0
28296 1 C dxz 0.0 9.6 0.0 0.0 0.0 0.8
28297 2 C pz 0.0 20.1 0.0 0.0 0.0 4.5
28298 2 C px 0.1 0.0 6.7 9.2 0.2 0.0
28299 2 C py 0.0 0.0 18.7 3.2 0.1 0.0
28300 2 C dxz 0.0 0.1 0.0 0.0 0.0 6.9
28301 3 P s 0.0 0.0 0.0 10.6 11.6 0.0
28302 3 P pz 0.0 20.0 0.0 0.0 0.0 11.7
28303 3 P px 0.0 0.0 7.7 17.8 14.1 0.0
28304 3 P py 0.0 0.0 21.7 6.4 5.8 0.0
28305 3 P dxz 0.0 6.8 0.0 0.0 0.0 12.5
28306 3 P dx2y2 0.0 0.0 17.8 0.5 0.3 0.0
28307 4 O pz 0.0 9.4 0.0 0.0 0.0 8.1
28308 4 O px 6.0 0.0 0.3 3.4 7.3 0.0
28309 4 O dx2y2 11.9 0.0 0.1 0.0 0.0 0.0
28310 4 O dxy 31.9 0.0 0.0 0.0 0.0 0.0
28311 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
28312
28313
28314-------------------------------------------------------------
28315 Forming the transition density ... done in 0.000396 sec
28316-------------------------------------------------------------
28317
28318
28319
28320==========================================
28321CASSCF UV, CD spectra and dipole moments
28322==========================================
28323-------------------
28324ABSORPTION SPECTRUM
28325-------------------
28326
28327Center of mass = ( -0.0055, 0.0030, -0.0001)
28328Nuclear contribution to the dipole moment = -1.785022, -1.055226, -0.000095 au
28329
28330Calculating the Dipole integrals ... done
28331Transforming integrals ... done
28332Calculating the Linear Momentum integrals ... done
28333Transforming integrals ... done
28334Calculating the Angular Momentum integrals ... done
28335Transforming integrals ... done
28336
28337------------------------------------------------------------------------------
28338 DIPOLE MOMENTS
28339------------------------------------------------------------------------------
28340 Root Block TX TY TZ |T|
28341 (Debye) (Debye) (Debye) (Debye)
28342------------------------------------------------------------------------------
28343 0 0 -0.03211 -0.00703 0.00662 0.03353
28344
28345--------------
28346CASSCF TIMINGS
28347--------------
28348
28349Total time ... 89.4 sec
28350Sum of individual times ... 89.1 sec ( 99.7%)
28351
28352Calculation of AO operators
28353 F(Core) operator ... 17.0 sec ( 19.0%)
28354 G(Act) operator ... 16.8 sec ( 18.8%)
28355 J(AO) operators ... 0.0 sec ( 0.0%)
28356Calculation of MO transformed quantities
28357 J(MO) operators ... 53.1 sec ( 59.4%)
28358 (pq|rs) integrals ... 0.0 sec ( 0.0%)
28359 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
28360Configuration interaction steps
28361 CI-setup phase ... 0.0 sec ( 0.0%)
28362 CI-solution phase ... 1.9 sec ( 2.2%)
28363 Generation of densities ... 0.0 sec ( 0.1%)
28364Orbital improvement steps
28365 Orbital gradient ... 0.0 sec ( 0.0%)
28366 O(1) converger ... 0.1 sec ( 0.1%)
28367Properties ... 0.0 sec ( 0.0%)
28368 SOC integral calculation ... 0.0 sec ( 0.0%)
28369 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
28370 SOC RMEs ... 0.0 sec ( 0.0%)
28371
28372Maximum memory used throughout the entire CASSCF-calculation: 113.5 MB
28373
28374------------------------- --------------------
28375FINAL SINGLE POINT ENERGY -529.225300390875
28376------------------------- --------------------
28377
28378
28379
28380 ************************************************************
28381 * Program running with 4 parallel MPI-processes *
28382 * working on a common directory *
28383 ************************************************************
28384------------------------------------------------------------------------------
28385 ORCA SCF GRADIENT CALCULATION
28386------------------------------------------------------------------------------
28387
28388Gradient of the Hartree-Fock SCF energy:
28389Hartree-Fock type ... CASSCF
28390Number of electrons in CAS ... 7
28391Number of orbitals in CAS ... 8
28392File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
28393Number of operators ... 1
28394Number of atoms ... 6
28395Basis set dimensions ... 159
28396Integral neglect threshold ... 1.0e-13
28397Integral primitive cutoff ... 1.0e-14
28398SHARK Integral package ... ON
28399
28400Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
28401HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
28402Two-Electron gradient (SHARK) ... done ( 6.4 sec)
28403
28404------------------
28405CARTESIAN GRADIENT
28406------------------
28407
28408 1 C : -0.007533483 -0.005945173 0.000858255
28409 2 C : 0.019139841 0.012808775 0.000093927
28410 3 C : 0.011504970 0.004563112 -0.000669930
28411 4 P : -0.014002599 -0.007386544 0.000205467
28412 5 O : -0.009108729 -0.004040170 -0.000487718
28413 6 - : 0.000000000 0.000000000 0.000000000
28414
28415Difference to translation invariance:
28416 : -0.0000000000 -0.0000000000 0.0000000000
28417
28418Difference to rotation invariance:
28419 : -0.0002057140 0.0003420370 -0.0001597972
28420
28421Norm of the cartesian gradient ... 0.0335720579
28422RMS gradient ... 0.0079130099
28423MAX gradient ... 0.0191398414
28424
28425-------
28426TIMINGS
28427-------
28428
28429Total SCF gradient time ... 6.499 sec
28430
28431One electron gradient .... 0.019 sec ( 0.3%)
28432Two electron gradient .... 6.384 sec ( 98.2%)
28433
28434Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
28435------------------------------------------------------------------------------
28436 ORCA GEOMETRY RELAXATION STEP
28437------------------------------------------------------------------------------
28438
28439Reading the OPT-File ....done
28440Number of atoms .... 6
28441Number of degrees of freedom .... 18
28442Current Energy .... -529.225300391 Eh
28443Current gradient norm .... 0.033572058 Eh/bohr
28444# of structures/gradients available .... 33
28445# of structures/gradients to be used .... 10
28446First structure used .... 23
28447Maximum allowed component of the step .... 0.300
28448Making redundant internal coordinates ... done
28449Evaluating the coordinates ... done
28450Calculating the B-matrix .... done
28451Evaluating the initial hessian ... done
28452Transforming the gradients ....done
28453Building the approximate hessian ....(BFGS)done
28454Eigenvalues of the approximate hessian:
28455 -83.240818 0.078234 0.669363 0.953186 3.722398 5.406068
28456 7.283429 8.207852 10.863992 13.295596 25.741663 31.466458
28457 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
28458
28459computing the step ....done
28460
28461The length of the step is .... 0.100436
28462Storing new coordinates ....done
28463The predicted energy change is .... -0.000658866
28464Previously predicted energy change .... -0.000001799
28465Actually observed energy change .... 0.000658611
28466Ratio of predicted to observed change .... -366.111170051
28467
28468 .--------------------.
28469 ----------------------|Geometry convergence|-------------------------
28470 Item value Tolerance Converged
28471 ---------------------------------------------------------------------
28472 Energy change 0.0006586109 0.0000000100 NO
28473 RMS gradient 0.0079130099 0.0000080000 NO
28474 MAX gradient 0.0191398414 0.0000300000 NO
28475 RMS step 0.0236729159 0.0001000000 NO
28476 MAX step 0.0428385809 0.0002000000 NO
28477 -------------------------------------------------------------------------
28478
28479The optimization has not yet converged - more geometry cycles are needed
28480
28481
28482 *************************************************************
28483 * GEOMETRY OPTIMIZATION CYCLE 34 *
28484 *************************************************************
28485---------------------------------
28486CARTESIAN COORDINATES (ANGSTROEM)
28487---------------------------------
28488 C -1.630410 -0.950845 0.000008
28489 C -0.524171 -0.307457 0.000067
28490 C 0.565126 0.328808 0.000061
28491 P 1.969457 1.148986 -0.000047
28492 O -2.619620 -1.526683 -0.000054
28493 - 0.001482 -0.037436 -0.006526
28494
28495----------------------------
28496CARTESIAN COORDINATES (A.U.)
28497----------------------------
28498 NO LB ZA FRAG MASS X Y Z
28499 0 C 6.0000 0 12.011 -3.081027 -1.796838 0.000016
28500 1 C 6.0000 0 12.011 -0.990540 -0.581009 0.000127
28501 2 C 6.0000 0 12.011 1.067933 0.621357 0.000115
28502 3 P 15.0000 0 30.974 3.721735 2.171270 -0.000088
28503 4 O 8.0000 0 15.999 -4.950364 -2.885013 -0.000101
28504 5 - 0.0000 0 0.000 0.002800 -0.070744 -0.012333
28505
28506--------------------------------
28507INTERNAL COORDINATES (ANGSTROEM)
28508--------------------------------
28509 C 0 0 0 0.000000000000 0.00000000 0.00000000
28510 C 1 0 0 1.279731400214 0.00000000 0.00000000
28511 C 2 1 0 1.261507475714 179.89281669 0.00000000
28512 P 3 2 1 1.626296047014 179.99536637 230.75770704
28513 O 1 2 3 1.144607488069 179.97781168 177.21940725
28514 - 2 1 5 0.590986978963 176.93864878 10.89237722
28515
28516---------------------------
28517INTERNAL COORDINATES (A.U.)
28518---------------------------
28519 C 0 0 0 0.000000000000 0.00000000 0.00000000
28520 C 1 0 0 2.418341871384 0.00000000 0.00000000
28521 C 2 1 0 2.383903644993 179.89281669 0.00000000
28522 P 3 2 1 3.073254141534 179.99536637 230.75770704
28523 O 1 2 3 2.162994683287 179.97781168 177.21940725
28524 - 2 1 5 1.116803538953 176.93864878 10.89237722
28525
28526
28527
28528 ************************************************************
28529 * Program running with 4 parallel MPI-processes *
28530 * working on a common directory *
28531 ************************************************************
28532------------------------------------------------------------------------------
28533 ___
28534 / \ - P O W E R E D B Y -
28535 / \
28536 | | | _ _ __ _____ __ __
28537 | | | | | | | / \ | _ \ | | / |
28538 \ \/ | | | | / \ | | | | | | / /
28539 / \ \ | |__| | / /\ \ | |_| | | |/ /
28540 | | | | __ | / /__\ \ | / | \
28541 | | | | | | | | __ | | \ | |\ \
28542 \ / | | | | | | | | | |\ \ | | \ \
28543 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
28544
28545 - O R C A' S B I G F R I E N D -
28546 &
28547 - I N T E G R A L F E E D E R -
28548
28549 v1 FN, 2020, v2 2021
28550------------------------------------------------------------------------------
28551
28552
28553Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
28554----------------------
28555SHARK INTEGRAL PACKAGE
28556----------------------
28557
28558Number of atoms ... 6
28559Number of basis functions ... 208
28560Number of shells ... 92
28561Maximum angular momentum ... 3
28562Integral batch strategy ... SHARK/LIBINT Hybrid
28563RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
28564Printlevel ... 1
28565Contraction scheme used ... PARTIAL GENERAL contraction
28566Coulomb Range Separation ... NOT USED
28567Exchange Range Separation ... NOT USED
28568Finite Nucleus Model ... NOT USED
28569Auxiliary Coulomb fitting basis ... NOT available
28570Auxiliary J/K fitting basis ... NOT available
28571Auxiliary Correlation fitting basis ... NOT available
28572Auxiliary 'external' fitting basis ... NOT available
28573Integral threshold ... 1.000000e-13
28574Primitive cut-off ... 1.000000e-14
28575Primitive pair pre-selection threshold ... 1.000000e-14
28576
28577Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
28578Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
28579Organizing shell pair data ... done ( 0.0 sec)
28580Shell pair information
28581Total number of shell pairs ... 4278
28582Shell pairs after pre-screening ... 3158
28583Total number of primitive shell pairs ... 5062
28584Primitive shell pairs kept ... 3651
28585 la=0 lb=0: 888 shell pairs
28586 la=1 lb=0: 893 shell pairs
28587 la=1 lb=1: 207 shell pairs
28588 la=2 lb=0: 507 shell pairs
28589 la=2 lb=1: 207 shell pairs
28590 la=2 lb=2: 62 shell pairs
28591 la=3 lb=0: 233 shell pairs
28592 la=3 lb=1: 93 shell pairs
28593 la=3 lb=2: 53 shell pairs
28594 la=3 lb=3: 15 shell pairs
28595
28596Calculating one electron integrals ... done ( 0.0 sec)
28597Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.202982994989 Eh
28598
28599SHARK setup successfully completed in 0.2 seconds
28600
28601Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
28602
28603
28604 ************************************************************
28605 * Program running with 4 parallel MPI-processes *
28606 * working on a common directory *
28607 ************************************************************
28608
28609Diagonalization of the overlap matrix:
28610Smallest eigenvalue ... 1.783e-05
28611Time for diagonalization ... 0.003 sec
28612Threshold for overlap eigenvalues ... 1.000e-08
28613Number of eigenvalues below threshold ... 0
28614Time for construction of square roots ... 0.001 sec
28615Total time needed ... 0.004 sec
28616
28617
28618
28619 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
28620
28621
28622
28623 ************************************************************
28624 * Program running with 4 parallel MPI-processes *
28625 * working on a common directory *
28626 ************************************************************
28627-------------------------------------------------------------------------------
28628 ORCA-CASSCF
28629-------------------------------------------------------------------------------
28630
28631Setting up the integral package ... done
28632Building the CAS space ... done (1016 configurations for Mult=2)
28633----------------
28634GENERAL CI SETUP
28635----------------
28636
28637Checking configurations ... done
28638Determining NSOMO,NDOMO and NVMO ... done
28639Building up the tree ... done
28640Building N-1 electron tree ... done
28641Building RI configuration space ... done
28642Analyzing the RI configuration space ... done
28643Determining NDOMO,NSOMO,NVMO for RI space ... done
28644Determination of address arrays ... done
28645Looking for max. no of open shells ... done
28646Setting up coupling coefficient container ... Memory for address arrays ... done
28647Make address arrays ... done
28648Memory for buffers ... done
28649Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
28650Trivial cases - DOMO's ... done ( 0.0 MB)
28651Number of open shells ... 1
28652domo->virtual excitations ... done ( 0.0 MB)
28653domo->somo excitations ... done ( 0.0 MB)
28654somo->virtual excitations ... done ( 0.0 MB)
28655somo->somo excitations ... done ( 0.0 MB)
28656Number of open shells ... 3
28657domo->virtual excitations ... done ( 0.0 MB)
28658domo->somo excitations ... done ( 0.0 MB)
28659somo->virtual excitations ... done ( 0.0 MB)
28660somo->somo excitations ... done ( 0.0 MB)
28661Number of open shells ... 5
28662domo->virtual excitations ... done ( 0.0 MB)
28663domo->somo excitations ... done ( 0.0 MB)
28664somo->virtual excitations ... done ( 0.0 MB)
28665somo->somo excitations ... done ( 0.0 MB)
28666Number of open shells ... 7
28667domo->virtual excitations ... done ( 0.1 MB)
28668domo->somo excitations ... done ( 0.1 MB)
28669somo->virtual excitations ... done ( 0.1 MB)
28670somo->somo excitations ... done ( 0.1 MB)
28671Coupling container construction done
28672done
28673Now recording sub-block dimensions ... done
28674Memory used for TGeneralCI arrays = 0.7 MB
28675 Original space = 0.0
28676 RI space = 0.0
28677 Address arrays = 0.1
28678 Coupling coeffs = 0.5
28679Multiplicity ... 2
28680# of electrons ... 7
28681# of orbitals ... 8
28682# of roots requested ... 1
28683Configuration space:
28684# of configurations ... 1016
28685# of CSF's ... 2352
28686# of rejected configurations ... 0
28687Min. # of SOMOs ... 1
28688Max. # of SOMOs ... 7
28689Max. # of DOMOs ... 3
28690Max. # of VMOs ... 4
28691RI Configuration space:
28692# of configurations ... 1016
28693# of CSF's ... 2352
28694# of rejected configurations ... 0
28695Min. # of SOMOs ... 0
28696Max. # of SOMOs ... 7
28697Max. # of DOMOs ... 3
28698Max. # of VMOs ... 4
28699(N-1) Electron Configuration space:
28700# of configurations ... 784
28701CSF dimensions:
28702 1 SOMOs give 1 CSFs
28703 3 SOMOs give 2 CSFs
28704 5 SOMOs give 5 CSFs
28705 7 SOMOs give 14 CSFs
28706
28707
28708SYSTEM-SPECIFIC SETTINGS:
28709Number of active electrons ... 7
28710Number of active orbitals ... 8
28711Total number of electrons ... 41
28712Total number of orbitals ... 159
28713
28714Determined orbital ranges:
28715 Internal 0 - 16 ( 17 orbitals)
28716 Active 17 - 24 ( 8 orbitals)
28717 External 25 - 158 ( 134 orbitals)
28718Number of rotation parameters ... 3486
28719
28720CI-STEP:
28721CI strategy ... General CI
28722Number of multiplicity blocks ... 1
28723BLOCK 1 WEIGHT= 1.0000
28724 Multiplicity ... 2
28725 #(Configurations) ... 1016
28726 #(CSFs) ... 2352
28727 #(Roots) ... 1
28728 ROOT=0 WEIGHT= 1.000000
28729
28730 PrintLevel ... 1
28731 N(GuessMat) ... 512
28732 MaxDim(CI) ... 10
28733 MaxIter(CI) ... 64
28734 Energy Tolerance CI ... 1.00e-08
28735 Residual Tolerance CI ... 1.00e-08
28736 Shift(CI) ... 1.00e-04
28737
28738INTEGRAL-TRANSFORMATION-STEP:
28739 Algorithm ... EXACT
28740
28741ORBITAL-IMPROVEMENT-STEP:
28742 Algorithm ... SuperCI(PT)
28743 Default Parametrization ... CAYLEY
28744 Act-Act rotations ... depends on algorithm used
28745
28746 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
28747 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
28748
28749 MaxRot ... 2.00e-01
28750 Max. no of vectors (DIIS) ... 15
28751 DThresh (cut-off) metric ... 1.00e-06
28752 Switch step at gradient ... 3.00e-02
28753 Switch step at iteration ... 50
28754 Switch step to ... SuperCI(PT)
28755
28756SCF-SETTINGS:
28757 Incremental ... on
28758 RIJCOSX approximation ... off
28759 RI-JK approximation ... off
28760 AO integral handling ... DIRECT
28761 Integral Neglect Thresh ... 1.00e-13
28762 Primitive cutoff TCut ... 1.00e-14
28763 Energy convergence tolerance ... 1.00e-07
28764 Orbital gradient convergence ... 1.00e-05
28765 Max. number of iterations ... 75
28766
28767
28768FINAL ORBITALS:
28769 Active Orbitals ... natural
28770 Internal Orbitals ... canonical
28771 External Orbitals ... canonical
28772
28773------------------
28774CAS-SCF ITERATIONS
28775------------------
28776
28777
28778MACRO-ITERATION 1:
28779 --- Inactive Energy E0 = -516.88662876 Eh
28780CI-ITERATION 0:
28781 -529.204607305 0.027135979886 ( 0.00)
28782CI-ITERATION 1:
28783 -529.210353016 0.000186647611 ( 0.00)
28784CI-ITERATION 2:
28785 -529.210393980 0.000003044593 ( 0.00)
28786CI-ITERATION 3:
28787 -529.210394626 0.000000033572 ( 0.00)
28788CI-ITERATION 4:
28789 -529.210394633 0.000000000219 ( 0.00)
28790 CI-PROBLEM SOLVED
28791 DENSITIES MADE
28792
28793 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
28794
28795BLOCK 1 MULT= 2 NROOTS= 1
28796ROOT 0: E= -529.2103946328 Eh
28797 0.97313 [ 0]: 22210000
28798 0.00893 [ 24]: 22012000
28799 0.00804 [ 70]: 21111100
28800 0.00438 [ 634]: 02210020
28801 0.00336 [ 148]: 20210200
28802
28803 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
28804
28805 E(CAS)= -529.210394633 Eh DE= 0.000000e+00
28806 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.711
28807 N(occ)= 1.99073 1.98265 1.97288 1.00000 0.02679 0.01560 0.00927 0.00208
28808 ||g|| = 8.334378e-01 Max(G)= -3.457890e-01 Rot=23,3
28809 --- Orbital Update [SuperCI(PT)]
28810 --- Canonicalize Internal Space
28811 --- Canonicalize External Space
28812 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.073642391 Max(X)(23,16) = -0.029647405
28813 --- SFit(Active Orbitals)
28814
28815MACRO-ITERATION 2:
28816 --- Inactive Energy E0 = -516.89026321 Eh
28817CI-ITERATION 0:
28818 -529.218118053 0.026887673400 ( 0.00)
28819CI-ITERATION 1:
28820 -529.223816239 0.000186529495 ( 0.00)
28821CI-ITERATION 2:
28822 -529.223857079 0.000003031277 ( 0.00)
28823CI-ITERATION 3:
28824 -529.223857721 0.000000033498 ( 0.00)
28825CI-ITERATION 4:
28826 -529.223857728 0.000000000218 ( 0.00)
28827 CI-PROBLEM SOLVED
28828 DENSITIES MADE
28829 E(CAS)= -529.223857728 Eh DE= -1.346309e-02
28830 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.705
28831 N(occ)= 1.99076 1.98269 1.97288 1.00000 0.02678 0.01560 0.00923 0.00206
28832 ||g|| = 2.232756e-01 Max(G)= -6.248555e-02 Rot=121,16
28833 --- Orbital Update [SuperCI(PT)]
28834 --- Canonicalize Internal Space
28835 --- Canonicalize External Space
28836 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.029341765 Max(X)(17,16) = -0.015414898
28837 --- SFit(Active Orbitals)
28838
28839MACRO-ITERATION 3:
28840 --- Inactive Energy E0 = -516.89767964 Eh
28841CI-ITERATION 0:
28842 -529.219620254 0.026883342313 ( 0.00)
28843CI-ITERATION 1:
28844 -529.225319852 0.000186517893 ( 0.00)
28845CI-ITERATION 2:
28846 -529.225360710 0.000003030481 ( 0.00)
28847CI-ITERATION 3:
28848 -529.225361352 0.000000033423 ( 0.00)
28849CI-ITERATION 4:
28850 -529.225361359 0.000000000218 ( 0.00)
28851 CI-PROBLEM SOLVED
28852 DENSITIES MADE
28853 E(CAS)= -529.225361359 Eh DE= -1.503631e-03
28854 --- Energy gap subspaces: Ext-Act = -1.814 Act-Int = -0.709
28855 N(occ)= 1.99074 1.98269 1.97289 1.00000 0.02680 0.01558 0.00924 0.00207
28856 ||g|| = 6.215505e-02 Max(G)= -2.352625e-02 Rot=24,16
28857 --- Orbital Update [SuperCI(PT)]
28858 --- Canonicalize Internal Space
28859 --- Canonicalize External Space
28860 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.013526993 Max(X)(20,15) = -0.004846320
28861 --- SFit(Active Orbitals)
28862
28863MACRO-ITERATION 4:
28864 --- Inactive Energy E0 = -516.90108850 Eh
28865CI-ITERATION 0:
28866 -529.219966706 0.026869867062 ( 0.00)
28867CI-ITERATION 1:
28868 -529.225663649 0.000186718332 ( 0.00)
28869CI-ITERATION 2:
28870 -529.225704562 0.000003040637 ( 0.00)
28871CI-ITERATION 3:
28872 -529.225705205 0.000000033553 ( 0.00)
28873CI-ITERATION 4:
28874 -529.225705213 0.000000000219 ( 0.00)
28875 CI-PROBLEM SOLVED
28876 DENSITIES MADE
28877 E(CAS)= -529.225705213 Eh DE= -3.438536e-04
28878 --- Energy gap subspaces: Ext-Act = -1.814 Act-Int = -0.708
28879 N(occ)= 1.99072 1.98269 1.97287 1.00000 0.02682 0.01557 0.00926 0.00207
28880 ||g|| = 3.580340e-02 Max(G)= 1.209989e-02 Rot=23,16
28881 --- Orbital Update [SuperCI(PT)]
28882 --- Canonicalize Internal Space
28883 --- Canonicalize External Space
28884 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010067487 Max(X)(17,16) = -0.005185204
28885 --- SFit(Active Orbitals)
28886
28887MACRO-ITERATION 5:
28888 --- Inactive Energy E0 = -516.90536401 Eh
28889CI-ITERATION 0:
28890 -529.220175868 0.026869326197 ( 0.00)
28891CI-ITERATION 1:
28892 -529.225871968 0.000186968470 ( 0.00)
28893CI-ITERATION 2:
28894 -529.225912962 0.000003054590 ( 0.00)
28895CI-ITERATION 3:
28896 -529.225913609 0.000000033675 ( 0.00)
28897CI-ITERATION 4:
28898 -529.225913616 0.000000000219 ( 0.00)
28899 CI-PROBLEM SOLVED
28900 DENSITIES MADE
28901 E(CAS)= -529.225913616 Eh DE= -2.084036e-04
28902 --- Energy gap subspaces: Ext-Act = -1.814 Act-Int = -0.710
28903 N(occ)= 1.99069 1.98270 1.97285 1.00000 0.02685 0.01557 0.00929 0.00206
28904 ||g|| = 1.362541e-02 Max(G)= 4.017507e-03 Rot=23,16
28905 --- Orbital Update [SuperCI(PT)]
28906 --- Canonicalize Internal Space
28907 --- Canonicalize External Space
28908 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007677488 Max(X)(17,16) = -0.004233882
28909 --- SFit(Active Orbitals)
28910
28911MACRO-ITERATION 6:
28912 --- Inactive Energy E0 = -516.90745634 Eh
28913CI-ITERATION 0:
28914 -529.220211754 0.026875367833 ( 0.00)
28915CI-ITERATION 1:
28916 -529.225909135 0.000187162870 ( 0.00)
28917CI-ITERATION 2:
28918 -529.225950186 0.000003063733 ( 0.00)
28919CI-ITERATION 3:
28920 -529.225950835 0.000000033790 ( 0.00)
28921CI-ITERATION 4:
28922 -529.225950842 0.000000000220 ( 0.00)
28923 CI-PROBLEM SOLVED
28924 DENSITIES MADE
28925 E(CAS)= -529.225950842 Eh DE= -3.722551e-05
28926 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.710
28927 N(occ)= 1.99067 1.98269 1.97283 1.00000 0.02687 0.01557 0.00930 0.00206
28928 ||g|| = 6.953665e-03 Max(G)= 2.120503e-03 Rot=23,16
28929 --- Orbital Update [SuperCI(PT)]
28930 --- Canonicalize Internal Space
28931 --- Canonicalize External Space
28932 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007597308 Max(X)(17,16) = -0.003878673
28933 --- SFit(Active Orbitals)
28934
28935MACRO-ITERATION 7:
28936 --- Inactive Energy E0 = -516.90754006 Eh
28937CI-ITERATION 0:
28938 -529.220213364 0.026876009000 ( 0.00)
28939CI-ITERATION 1:
28940 -529.225910883 0.000187170538 ( 0.00)
28941CI-ITERATION 2:
28942 -529.225951937 0.000003064183 ( 0.00)
28943CI-ITERATION 3:
28944 -529.225952586 0.000000033795 ( 0.00)
28945CI-ITERATION 4:
28946 -529.225952593 0.000000000220 ( 0.00)
28947 CI-PROBLEM SOLVED
28948 DENSITIES MADE
28949 E(CAS)= -529.225952593 Eh DE= -1.751323e-06
28950 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.710
28951 N(occ)= 1.99067 1.98269 1.97283 1.00000 0.02687 0.01557 0.00930 0.00206
28952 ||g|| = 6.553819e-03 Max(G)= 2.020968e-03 Rot=23,16
28953 --- Orbital Update [SuperCI(PT)]
28954 --- Canonicalize Internal Space
28955 --- Canonicalize External Space
28956 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007715503 Max(X)(17,16) = -0.003954864
28957 --- SFit(Active Orbitals)
28958
28959MACRO-ITERATION 8:
28960 --- Inactive Energy E0 = -516.90736482 Eh
28961CI-ITERATION 0:
28962 -529.220199258 0.026874009462 ( 0.00)
28963CI-ITERATION 1:
28964 -529.225896405 0.000187108004 ( 0.00)
28965CI-ITERATION 2:
28966 -529.225937437 0.000003060239 ( 0.00)
28967CI-ITERATION 3:
28968 -529.225938085 0.000000033731 ( 0.00)
28969CI-ITERATION 4:
28970 -529.225938093 0.000000000220 ( 0.00)
28971 CI-PROBLEM SOLVED
28972 DENSITIES MADE
28973 E(CAS)= -529.225938093 Eh DE= 1.450060e-05
28974 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
28975 N(occ)= 1.99068 1.98270 1.97285 1.00000 0.02686 0.01556 0.00929 0.00206
28976 ||g|| = 9.081687e-03 Max(G)= 2.878447e-03 Rot=23,16
28977 --- Orbital Update [SuperCI(PT)]
28978 --- Canonicalize Internal Space
28979 --- Canonicalize External Space
28980 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005444816 Max(X)(17,16) = -0.002638752
28981 --- SFit(Active Orbitals)
28982
28983MACRO-ITERATION 9:
28984 --- Inactive Energy E0 = -516.90717294 Eh
28985CI-ITERATION 0:
28986 -529.220205842 0.026874168142 ( 0.00)
28987CI-ITERATION 1:
28988 -529.225903671 0.000187127734 ( 0.00)
28989CI-ITERATION 2:
28990 -529.225944708 0.000003060049 ( 0.00)
28991CI-ITERATION 3:
28992 -529.225945356 0.000000033734 ( 0.00)
28993CI-ITERATION 4:
28994 -529.225945363 0.000000000220 ( 0.00)
28995 CI-PROBLEM SOLVED
28996 DENSITIES MADE
28997 E(CAS)= -529.225945363 Eh DE= -7.270937e-06
28998 --- Energy gap subspaces: Ext-Act = -1.814 Act-Int = -0.711
28999 N(occ)= 1.99069 1.98269 1.97283 1.00000 0.02687 0.01557 0.00929 0.00206
29000 ||g|| = 6.868962e-03 Max(G)= -2.319359e-03 Rot=24,16
29001 --- Orbital Update [SuperCI(PT)]
29002 --- Canonicalize Internal Space
29003 --- Canonicalize External Space
29004 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002722994 Max(X)(25,20) = -0.001033498
29005 --- SFit(Active Orbitals)
29006
29007MACRO-ITERATION 10:
29008 --- Inactive Energy E0 = -516.90664155 Eh
29009CI-ITERATION 0:
29010 -529.220214203 0.026877264006 ( 0.00)
29011CI-ITERATION 1:
29012 -529.225912643 0.000187116195 ( 0.00)
29013CI-ITERATION 2:
29014 -529.225953684 0.000003060849 ( 0.00)
29015CI-ITERATION 3:
29016 -529.225954332 0.000000033750 ( 0.00)
29017CI-ITERATION 4:
29018 -529.225954339 0.000000000220 ( 0.00)
29019 CI-PROBLEM SOLVED
29020 DENSITIES MADE
29021 E(CAS)= -529.225954339 Eh DE= -8.975587e-06
29022 --- Energy gap subspaces: Ext-Act = -1.814 Act-Int = -0.711
29023 N(occ)= 1.99070 1.98269 1.97280 1.00000 0.02689 0.01558 0.00928 0.00206
29024 ||g|| = 4.841860e-03 Max(G)= 1.877552e-03 Rot=24,16
29025 --- Orbital Update [SuperCI(PT)]
29026 --- Canonicalize Internal Space
29027 --- Canonicalize External Space
29028 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001462349 Max(X)(20,15) = 0.000671911
29029 --- SFit(Active Orbitals)
29030
29031MACRO-ITERATION 11:
29032 --- Inactive Energy E0 = -516.90602746 Eh
29033CI-ITERATION 0:
29034 -529.220217132 0.026881371244 ( 0.00)
29035CI-ITERATION 1:
29036 -529.225915772 0.000187079170 ( 0.00)
29037CI-ITERATION 2:
29038 -529.225956806 0.000003061182 ( 0.00)
29039CI-ITERATION 3:
29040 -529.225957454 0.000000033761 ( 0.00)
29041CI-ITERATION 4:
29042 -529.225957461 0.000000000219 ( 0.00)
29043 CI-PROBLEM SOLVED
29044 DENSITIES MADE
29045 E(CAS)= -529.225957461 Eh DE= -3.122038e-06
29046 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
29047 N(occ)= 1.99070 1.98269 1.97278 1.00000 0.02691 0.01558 0.00928 0.00206
29048 ||g|| = 2.009151e-03 Max(G)= -5.300765e-04 Rot=24,16
29049 --- Orbital Update [SuperCI(PT)]
29050 --- Canonicalize Internal Space
29051 --- Canonicalize External Space
29052 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000741007 Max(X)(25,20) = -0.000419781
29053 --- SFit(Active Orbitals)
29054
29055MACRO-ITERATION 12:
29056 --- Inactive Energy E0 = -516.90577665 Eh
29057CI-ITERATION 0:
29058 -529.220217730 0.026885644963 ( 0.00)
29059CI-ITERATION 1:
29060 -529.225916561 0.000187042860 ( 0.00)
29061CI-ITERATION 2:
29062 -529.225957586 0.000003061076 ( 0.00)
29063CI-ITERATION 3:
29064 -529.225958234 0.000000033761 ( 0.00)
29065CI-ITERATION 4:
29066 -529.225958241 0.000000000219 ( 0.00)
29067 CI-PROBLEM SOLVED
29068 DENSITIES MADE
29069 E(CAS)= -529.225958241 Eh DE= -7.800354e-07
29070 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
29071 N(occ)= 1.99070 1.98269 1.97277 1.00000 0.02691 0.01558 0.00928 0.00206
29072 ||g|| = 9.022211e-04 Max(G)= -2.563328e-04 Rot=24,14
29073 --- Orbital Update [SuperCI(PT)]
29074 --- Canonicalize Internal Space
29075 --- Canonicalize External Space
29076 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000453473 Max(X)(25,20) = -0.000260990
29077 --- SFit(Active Orbitals)
29078
29079MACRO-ITERATION 13:
29080 --- Inactive Energy E0 = -516.90578507 Eh
29081CI-ITERATION 0:
29082 -529.220217826 0.026889200701 ( 0.00)
29083CI-ITERATION 1:
29084 -529.225916883 0.000187028997 ( 0.00)
29085CI-ITERATION 2:
29086 -529.225957904 0.000003061158 ( 0.00)
29087CI-ITERATION 3:
29088 -529.225958553 0.000000033762 ( 0.00)
29089CI-ITERATION 4:
29090 -529.225958560 0.000000000219 ( 0.00)
29091 CI-PROBLEM SOLVED
29092 DENSITIES MADE
29093 E(CAS)= -529.225958560 Eh DE= -3.187536e-07
29094 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
29095 N(occ)= 1.99070 1.98269 1.97277 1.00000 0.02692 0.01558 0.00928 0.00206
29096 ||g|| = 5.850250e-04 Max(G)= 2.020378e-04 Rot=24,15
29097 --- Orbital Update [SuperCI(PT)]
29098 --- Canonicalize Internal Space
29099 --- Canonicalize External Space
29100 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000296267 Max(X)(25,20) = -0.000146212
29101 --- SFit(Active Orbitals)
29102
29103MACRO-ITERATION 14:
29104 --- Inactive Energy E0 = -516.90589122 Eh
29105CI-ITERATION 0:
29106 -529.220217886 0.026890190231 ( 0.00)
29107CI-ITERATION 1:
29108 -529.225916976 0.000187034362 ( 0.00)
29109CI-ITERATION 2:
29110 -529.225957998 0.000003061175 ( 0.00)
29111CI-ITERATION 3:
29112 -529.225958646 0.000000033763 ( 0.00)
29113CI-ITERATION 4:
29114 -529.225958654 0.000000000219 ( 0.00)
29115 CI-PROBLEM SOLVED
29116 DENSITIES MADE
29117 E(CAS)= -529.225958654 Eh DE= -9.372638e-08
29118 --- Energy gap subspaces: Ext-Act = -1.815 Act-Int = -0.711
29119 N(occ)= 1.99070 1.98269 1.97277 1.00000 0.02691 0.01558 0.00928 0.00206
29120 ||g|| = 3.629713e-04 Max(G)= -1.064106e-04 Rot=23,16
29121 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
29122 --- FINALIZING ORBITALS ---
29123 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
29124 --- Forming Natural Orbitals
29125 --- Canonicalize Internal Space
29126 --- Canonicalize External Space
29127
29128MACRO-ITERATION 15:
29129 --- Inactive Energy E0 = -516.90589122 Eh
29130 --- All densities will be recomputed
29131CI-ITERATION 0:
29132 -529.220217685 0.026897773740 ( 0.00)
29133CI-ITERATION 1:
29134 -529.225917162 0.000186450062 ( 0.00)
29135CI-ITERATION 2:
29136 -529.225958001 0.000003046899 ( 0.00)
29137CI-ITERATION 3:
29138 -529.225958646 0.000000033602 ( 0.00)
29139CI-ITERATION 4:
29140 -529.225958654 0.000000000218 ( 0.00)
29141 CI-PROBLEM SOLVED
29142 DENSITIES MADE
29143 E(CAS)= -529.225958654 Eh DE= 1.591616e-12
29144 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.711
29145 N(occ)= 1.99074 1.98284 1.97284 1.00000 0.02674 0.01553 0.00926 0.00205
29146 ||g|| = 3.629662e-04 Max(G)= 1.064112e-04 Rot=23,16
29147 --- Number of divergent steps = 1
29148--------------
29149CASSCF RESULTS
29150--------------
29151
29152Final CASSCF energy : -529.225958654 Eh -14400.9705 eV
29153
29154
29155---------------------------------------------
29156CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
29157---------------------------------------------
29158
29159ROOT 0: E= -529.2259586536 Eh
29160 0.97332 [ 0]: 22210000
29161 0.00898 [ 24]: 22012000
29162 0.00805 [ 70]: 21111100
29163 0.00438 [ 634]: 02210020
29164 0.00336 [ 148]: 20210200
29165
29166
29167--------------
29168DENSITY MATRIX
29169--------------
29170
29171 0 1 2 3 4 5
29172 0 1.990735 0.000000 -0.000000 0.000000 0.000000 -0.000000
29173 1 0.000000 1.982841 0.000000 -0.000000 -0.000000 0.000000
29174 2 -0.000000 0.000000 1.972839 0.000000 0.000000 0.000000
29175 3 0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000000
29176 4 0.000000 -0.000000 0.000000 -0.000000 0.026743 -0.000000
29177 5 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.015528
29178 6 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
29179 7 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
29180 6 7
29181 0 -0.000000 0.000000
29182 1 0.000000 0.000000
29183 2 -0.000000 -0.000000
29184 3 -0.000000 -0.000000
29185 4 -0.000000 0.000000
29186 5 0.000000 -0.000000
29187 6 0.009265 0.000000
29188 7 0.000000 0.002049
29189Trace of the electron density: 7.000000
29190Extracting Spin-Density from 2-RDM (MULT=2) ... done
29191
29192-------------------
29193SPIN-DENSITY MATRIX
29194-------------------
29195
29196 0 1 2 3 4 5
29197 0 0.000193 0.000004 0.000000 0.000005 -0.000001 -0.000239
29198 1 0.000004 -0.000003 0.000000 -0.000003 0.000000 -0.000044
29199 2 0.000000 0.000000 -0.000001 -0.000002 0.000037 -0.000000
29200 3 0.000005 -0.000003 -0.000002 0.999613 0.000004 0.000006
29201 4 -0.000001 0.000000 0.000037 0.000004 0.000001 -0.000000
29202 5 -0.000239 -0.000044 -0.000000 0.000006 -0.000000 0.000003
29203 6 -0.014793 -0.000341 -0.000001 0.000002 -0.000000 0.000001
29204 7 0.000011 -0.000252 -0.000000 -0.000000 -0.000000 -0.000000
29205 6 7
29206 0 -0.014793 0.000011
29207 1 -0.000341 -0.000252
29208 2 -0.000001 -0.000000
29209 3 0.000002 -0.000000
29210 4 -0.000000 -0.000000
29211 5 0.000001 -0.000000
29212 6 0.000193 0.000001
29213 7 0.000001 0.000000
29214Trace of the spin density: 1.000000
29215
29216-----------------
29217ENERGY COMPONENTS
29218-----------------
29219
29220One electron energy : -1017.029645399 Eh -27674.7836 eV
29221Two electron energy : 341.600703751 Eh 9295.4277 eV
29222Nuclear repulsion energy : 146.202982995 Eh 3978.3854 eV
29223 ----------------
29224 -529.225958654
29225
29226Kinetic energy : 529.180180987 Eh 14399.7248 eV
29227Potential energy : -1058.406139641 Eh -28800.6953 eV
29228Virial ratio : -2.000086507
29229 ----------------
29230 -529.225958654
29231
29232Core energy : -516.905891221 Eh -14065.7244 eV
29233
29234
29235----------------------------
29236LOEWDIN REDUCED ACTIVE MOs
29237----------------------------
29238
29239 12 13 14 15 16 17
29240 -0.67134 -0.66489 -0.51657 -0.46547 -0.33583 -0.73850
29241 2.00000 2.00000 2.00000 2.00000 2.00000 1.99074
29242 -------- -------- -------- -------- -------- --------
29243 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
29244 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
29245 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
29246 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
29247 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
29248 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
29249 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
29250 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
29251 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
29252 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
29253 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
29254 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
29255 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
29256 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
29257 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
29258
29259 18 19 20 21 22 23
29260 -1.04733 -0.61312 -0.18107 0.52629 1.06249 0.80348
29261 1.98284 1.97284 1.00000 0.02674 0.01553 0.00926
29262 -------- -------- -------- -------- -------- --------
29263 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
29264 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
29265 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
29266 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
29267 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
29268 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
29269 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
29270 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
29271 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
29272 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
29273 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
29274 3 P pz 0.0 0.0 65.6 0.0 0.0 0.0
29275 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
29276 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
29277 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
29278 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
29279 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
29280
29281 24 25 26 27 28 29
29282 1.87551 0.05996 0.15990 0.22547 0.27503 0.29590
29283 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
29284 -------- -------- -------- -------- -------- --------
29285 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
29286 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
29287 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
29288 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
29289 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
29290 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
29291 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
29292 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
29293 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
29294 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
29295 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
29296 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
29297 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
29298 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
29299 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
29300 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
29301 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
29302 3 P py 0.0 0.0 21.4 6.3 5.3 0.0
29303 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
29304 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
29305 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
29306 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
29307 4 O px 6.0 0.0 0.3 3.5 7.1 0.0
29308 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
29309 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
29310 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
29311
29312
29313-------------------------------------------------------------
29314 Forming the transition density ... done in 0.000395 sec
29315-------------------------------------------------------------
29316
29317
29318
29319==========================================
29320CASSCF UV, CD spectra and dipole moments
29321==========================================
29322-------------------
29323ABSORPTION SPECTRUM
29324-------------------
29325
29326Center of mass = ( -0.0000, -0.0000, -0.0000)
29327Nuclear contribution to the dipole moment = -1.798443, -1.049200, 0.000034 au
29328
29329Calculating the Dipole integrals ... done
29330Transforming integrals ... done
29331Calculating the Linear Momentum integrals ... done
29332Transforming integrals ... done
29333Calculating the Angular Momentum integrals ... done
29334Transforming integrals ... done
29335
29336------------------------------------------------------------------------------
29337 DIPOLE MOMENTS
29338------------------------------------------------------------------------------
29339 Root Block TX TY TZ |T|
29340 (Debye) (Debye) (Debye) (Debye)
29341------------------------------------------------------------------------------
29342 0 0 -0.10057 -0.05685 -0.00006 0.11553
29343
29344--------------
29345CASSCF TIMINGS
29346--------------
29347
29348Total time ... 61.8 sec
29349Sum of individual times ... 61.6 sec ( 99.7%)
29350
29351Calculation of AO operators
29352 F(Core) operator ... 11.8 sec ( 19.0%)
29353 G(Act) operator ... 11.6 sec ( 18.8%)
29354 J(AO) operators ... 0.0 sec ( 0.0%)
29355Calculation of MO transformed quantities
29356 J(MO) operators ... 36.7 sec ( 59.4%)
29357 (pq|rs) integrals ... 0.0 sec ( 0.0%)
29358 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
29359Configuration interaction steps
29360 CI-setup phase ... 0.0 sec ( 0.0%)
29361 CI-solution phase ... 1.3 sec ( 2.1%)
29362 Generation of densities ... 0.0 sec ( 0.1%)
29363Orbital improvement steps
29364 Orbital gradient ... 0.0 sec ( 0.0%)
29365 O(1) converger ... 0.1 sec ( 0.1%)
29366Properties ... 0.0 sec ( 0.0%)
29367 SOC integral calculation ... 0.0 sec ( 0.0%)
29368 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
29369 SOC RMEs ... 0.0 sec ( 0.0%)
29370
29371Maximum memory used throughout the entire CASSCF-calculation: 113.5 MB
29372
29373------------------------- --------------------
29374FINAL SINGLE POINT ENERGY -529.225958653594
29375------------------------- --------------------
29376
29377
29378
29379 ************************************************************
29380 * Program running with 4 parallel MPI-processes *
29381 * working on a common directory *
29382 ************************************************************
29383------------------------------------------------------------------------------
29384 ORCA SCF GRADIENT CALCULATION
29385------------------------------------------------------------------------------
29386
29387Gradient of the Hartree-Fock SCF energy:
29388Hartree-Fock type ... CASSCF
29389Number of electrons in CAS ... 7
29390Number of orbitals in CAS ... 8
29391File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
29392Number of operators ... 1
29393Number of atoms ... 6
29394Basis set dimensions ... 159
29395Integral neglect threshold ... 1.0e-13
29396Integral primitive cutoff ... 1.0e-14
29397SHARK Integral package ... ON
29398
29399Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
29400HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
29401Two-Electron gradient (SHARK) ... done ( 6.4 sec)
29402
29403------------------
29404CARTESIAN GRADIENT
29405------------------
29406
29407 1 C : 0.000011066 0.000042894 -0.000018500
29408 2 C : 0.000013211 -0.000000368 -0.000016199
29409 3 C : 0.000103444 -0.000000787 0.000035748
29410 4 P : -0.000076675 0.000003687 0.000002262
29411 5 O : -0.000051046 -0.000045426 -0.000003311
29412 6 - : 0.000000000 0.000000000 0.000000000
29413
29414Difference to translation invariance:
29415 : 0.0000000000 -0.0000000000 -0.0000000000
29416
29417Difference to rotation invariance:
29418 : 0.0000793234 -0.0001360031 0.0000884619
29419
29420Norm of the cartesian gradient ... 0.0001590557
29421RMS gradient ... 0.0000374898
29422MAX gradient ... 0.0001034438
29423
29424-------
29425TIMINGS
29426-------
29427
29428Total SCF gradient time ... 6.510 sec
29429
29430One electron gradient .... 0.019 sec ( 0.3%)
29431Two electron gradient .... 6.403 sec ( 98.4%)
29432
29433Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
29434------------------------------------------------------------------------------
29435 ORCA GEOMETRY RELAXATION STEP
29436------------------------------------------------------------------------------
29437
29438Reading the OPT-File ....done
29439Number of atoms .... 6
29440Number of degrees of freedom .... 18
29441Current Energy .... -529.225958654 Eh
29442Current gradient norm .... 0.000159056 Eh/bohr
29443# of structures/gradients available .... 34
29444# of structures/gradients to be used .... 10
29445First structure used .... 24
29446Maximum allowed component of the step .... 0.300
29447Making redundant internal coordinates ... done
29448Evaluating the coordinates ... done
29449Calculating the B-matrix .... done
29450Evaluating the initial hessian ... done
29451Transforming the gradients ....done
29452Building the approximate hessian ....(BFGS)done
29453Eigenvalues of the approximate hessian:
29454 -83.810235 0.078759 0.663344 0.970228 3.767760 5.304845
29455 7.123097 8.040679 10.759241 13.344320 25.021598 28.884328
29456 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
29457
29458computing the step ....done
29459
29460The length of the step is .... 0.000632
29461Storing new coordinates ....done
29462The predicted energy change is .... -0.000000020
29463Previously predicted energy change .... -0.000658866
29464Actually observed energy change .... -0.000658263
29465Ratio of predicted to observed change .... 0.999084086
29466
29467 .--------------------.
29468 ----------------------|Geometry convergence|-------------------------
29469 Item value Tolerance Converged
29470 ---------------------------------------------------------------------
29471 Energy change -0.0006582627 0.0000000100 NO
29472 RMS gradient 0.0000374898 0.0000080000 NO
29473 MAX gradient 0.0001034438 0.0000300000 NO
29474 RMS step 0.0001490774 0.0001000000 NO
29475 MAX step 0.0002397802 0.0002000000 NO
29476 -------------------------------------------------------------------------
29477
29478The optimization has not yet converged - more geometry cycles are needed
29479
29480
29481 *************************************************************
29482 * GEOMETRY OPTIMIZATION CYCLE 35 *
29483 *************************************************************
29484---------------------------------
29485CARTESIAN COORDINATES (ANGSTROEM)
29486---------------------------------
29487 C -1.630433 -0.950813 -0.000004
29488 C -0.524297 -0.307352 0.000047
29489 C 0.564999 0.328901 0.000077
29490 P 1.969559 1.148917 -0.000046
29491 O -2.619522 -1.526786 -0.000039
29492 - 0.001355 -0.037356 -0.006529
29493
29494----------------------------
29495CARTESIAN COORDINATES (A.U.)
29496----------------------------
29497 NO LB ZA FRAG MASS X Y Z
29498 0 C 6.0000 0 12.011 -3.081071 -1.796776 -0.000008
29499 1 C 6.0000 0 12.011 -0.990778 -0.580811 0.000088
29500 2 C 6.0000 0 12.011 1.067694 0.621532 0.000146
29501 3 P 15.0000 0 30.974 3.721928 2.171139 -0.000087
29502 4 O 8.0000 0 15.999 -4.950180 -2.885208 -0.000075
29503 5 - 0.0000 0 0.000 0.002560 -0.070593 -0.012339
29504
29505--------------------------------
29506INTERNAL COORDINATES (ANGSTROEM)
29507--------------------------------
29508 C 0 0 0 0.000000000000 0.00000000 0.00000000
29509 C 1 0 0 1.279678820548 0.00000000 0.00000000
29510 C 2 1 0 1.261500796194 179.89842871 0.00000000
29511 P 3 2 1 1.626412096813 179.98709394 206.83278960
29512 O 1 2 3 1.144571211980 179.97404311 180.64767097
29513 - 2 1 5 0.590974857951 176.93201085 13.19475176
29514
29515---------------------------
29516INTERNAL COORDINATES (A.U.)
29517---------------------------
29518 C 0 0 0 0.000000000000 0.00000000 0.00000000
29519 C 1 0 0 2.418242510215 0.00000000 0.00000000
29520 C 2 1 0 2.383891022530 179.89842871 0.00000000
29521 P 3 2 1 3.073473443874 179.98709394 206.83278960
29522 O 1 2 3 2.162926131412 179.97404311 180.64767097
29523 - 2 1 5 1.116780633561 176.93201085 13.19475176
29524
29525
29526
29527 ************************************************************
29528 * Program running with 4 parallel MPI-processes *
29529 * working on a common directory *
29530 ************************************************************
29531------------------------------------------------------------------------------
29532 ___
29533 / \ - P O W E R E D B Y -
29534 / \
29535 | | | _ _ __ _____ __ __
29536 | | | | | | | / \ | _ \ | | / |
29537 \ \/ | | | | / \ | | | | | | / /
29538 / \ \ | |__| | / /\ \ | |_| | | |/ /
29539 | | | | __ | / /__\ \ | / | \
29540 | | | | | | | | __ | | \ | |\ \
29541 \ / | | | | | | | | | |\ \ | | \ \
29542 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
29543
29544 - O R C A' S B I G F R I E N D -
29545 &
29546 - I N T E G R A L F E E D E R -
29547
29548 v1 FN, 2020, v2 2021
29549------------------------------------------------------------------------------
29550
29551
29552Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
29553----------------------
29554SHARK INTEGRAL PACKAGE
29555----------------------
29556
29557Number of atoms ... 6
29558Number of basis functions ... 208
29559Number of shells ... 92
29560Maximum angular momentum ... 3
29561Integral batch strategy ... SHARK/LIBINT Hybrid
29562RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
29563Printlevel ... 1
29564Contraction scheme used ... PARTIAL GENERAL contraction
29565Coulomb Range Separation ... NOT USED
29566Exchange Range Separation ... NOT USED
29567Finite Nucleus Model ... NOT USED
29568Auxiliary Coulomb fitting basis ... NOT available
29569Auxiliary J/K fitting basis ... NOT available
29570Auxiliary Correlation fitting basis ... NOT available
29571Auxiliary 'external' fitting basis ... NOT available
29572Integral threshold ... 1.000000e-13
29573Primitive cut-off ... 1.000000e-14
29574Primitive pair pre-selection threshold ... 1.000000e-14
29575
29576Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
29577Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
29578Organizing shell pair data ... done ( 0.0 sec)
29579Shell pair information
29580Total number of shell pairs ... 4278
29581Shell pairs after pre-screening ... 3158
29582Total number of primitive shell pairs ... 5062
29583Primitive shell pairs kept ... 3651
29584 la=0 lb=0: 888 shell pairs
29585 la=1 lb=0: 893 shell pairs
29586 la=1 lb=1: 207 shell pairs
29587 la=2 lb=0: 507 shell pairs
29588 la=2 lb=1: 207 shell pairs
29589 la=2 lb=2: 62 shell pairs
29590 la=3 lb=0: 233 shell pairs
29591 la=3 lb=1: 93 shell pairs
29592 la=3 lb=2: 53 shell pairs
29593 la=3 lb=3: 15 shell pairs
29594
29595Calculating one electron integrals ... done ( 0.0 sec)
29596Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.202197249538 Eh
29597
29598SHARK setup successfully completed in 0.2 seconds
29599
29600Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
29601
29602
29603 ************************************************************
29604 * Program running with 4 parallel MPI-processes *
29605 * working on a common directory *
29606 ************************************************************
29607
29608Diagonalization of the overlap matrix:
29609Smallest eigenvalue ... 1.783e-05
29610Time for diagonalization ... 0.005 sec
29611Threshold for overlap eigenvalues ... 1.000e-08
29612Number of eigenvalues below threshold ... 0
29613Time for construction of square roots ... 0.002 sec
29614Total time needed ... 0.008 sec
29615
29616
29617
29618 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
29619
29620
29621
29622 ************************************************************
29623 * Program running with 4 parallel MPI-processes *
29624 * working on a common directory *
29625 ************************************************************
29626-------------------------------------------------------------------------------
29627 ORCA-CASSCF
29628-------------------------------------------------------------------------------
29629
29630Setting up the integral package ... done
29631Building the CAS space ... done (1016 configurations for Mult=2)
29632----------------
29633GENERAL CI SETUP
29634----------------
29635
29636Checking configurations ... done
29637Determining NSOMO,NDOMO and NVMO ... done
29638Building up the tree ... done
29639Building N-1 electron tree ... done
29640Building RI configuration space ... done
29641Analyzing the RI configuration space ... done
29642Determining NDOMO,NSOMO,NVMO for RI space ... done
29643Determination of address arrays ... done
29644Looking for max. no of open shells ... done
29645Setting up coupling coefficient container ... Memory for address arrays ... done
29646Make address arrays ... done
29647Memory for buffers ... done
29648Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
29649Trivial cases - DOMO's ... done ( 0.0 MB)
29650Number of open shells ... 1
29651domo->virtual excitations ... done ( 0.0 MB)
29652domo->somo excitations ... done ( 0.0 MB)
29653somo->virtual excitations ... done ( 0.0 MB)
29654somo->somo excitations ... done ( 0.0 MB)
29655Number of open shells ... 3
29656domo->virtual excitations ... done ( 0.0 MB)
29657domo->somo excitations ... done ( 0.0 MB)
29658somo->virtual excitations ... done ( 0.0 MB)
29659somo->somo excitations ... done ( 0.0 MB)
29660Number of open shells ... 5
29661domo->virtual excitations ... done ( 0.0 MB)
29662domo->somo excitations ... done ( 0.0 MB)
29663somo->virtual excitations ... done ( 0.0 MB)
29664somo->somo excitations ... done ( 0.0 MB)
29665Number of open shells ... 7
29666domo->virtual excitations ... done ( 0.1 MB)
29667domo->somo excitations ... done ( 0.1 MB)
29668somo->virtual excitations ... done ( 0.1 MB)
29669somo->somo excitations ... done ( 0.1 MB)
29670Coupling container construction done
29671done
29672Now recording sub-block dimensions ... done
29673Memory used for TGeneralCI arrays = 0.7 MB
29674 Original space = 0.0
29675 RI space = 0.0
29676 Address arrays = 0.1
29677 Coupling coeffs = 0.5
29678Multiplicity ... 2
29679# of electrons ... 7
29680# of orbitals ... 8
29681# of roots requested ... 1
29682Configuration space:
29683# of configurations ... 1016
29684# of CSF's ... 2352
29685# of rejected configurations ... 0
29686Min. # of SOMOs ... 1
29687Max. # of SOMOs ... 7
29688Max. # of DOMOs ... 3
29689Max. # of VMOs ... 4
29690RI Configuration space:
29691# of configurations ... 1016
29692# of CSF's ... 2352
29693# of rejected configurations ... 0
29694Min. # of SOMOs ... 0
29695Max. # of SOMOs ... 7
29696Max. # of DOMOs ... 3
29697Max. # of VMOs ... 4
29698(N-1) Electron Configuration space:
29699# of configurations ... 784
29700CSF dimensions:
29701 1 SOMOs give 1 CSFs
29702 3 SOMOs give 2 CSFs
29703 5 SOMOs give 5 CSFs
29704 7 SOMOs give 14 CSFs
29705
29706
29707SYSTEM-SPECIFIC SETTINGS:
29708Number of active electrons ... 7
29709Number of active orbitals ... 8
29710Total number of electrons ... 41
29711Total number of orbitals ... 159
29712
29713Determined orbital ranges:
29714 Internal 0 - 16 ( 17 orbitals)
29715 Active 17 - 24 ( 8 orbitals)
29716 External 25 - 158 ( 134 orbitals)
29717Number of rotation parameters ... 3486
29718
29719CI-STEP:
29720CI strategy ... General CI
29721Number of multiplicity blocks ... 1
29722BLOCK 1 WEIGHT= 1.0000
29723 Multiplicity ... 2
29724 #(Configurations) ... 1016
29725 #(CSFs) ... 2352
29726 #(Roots) ... 1
29727 ROOT=0 WEIGHT= 1.000000
29728
29729 PrintLevel ... 1
29730 N(GuessMat) ... 512
29731 MaxDim(CI) ... 10
29732 MaxIter(CI) ... 64
29733 Energy Tolerance CI ... 1.00e-08
29734 Residual Tolerance CI ... 1.00e-08
29735 Shift(CI) ... 1.00e-04
29736
29737INTEGRAL-TRANSFORMATION-STEP:
29738 Algorithm ... EXACT
29739
29740ORBITAL-IMPROVEMENT-STEP:
29741 Algorithm ... SuperCI(PT)
29742 Default Parametrization ... CAYLEY
29743 Act-Act rotations ... depends on algorithm used
29744
29745 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
29746 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
29747
29748 MaxRot ... 2.00e-01
29749 Max. no of vectors (DIIS) ... 15
29750 DThresh (cut-off) metric ... 1.00e-06
29751 Switch step at gradient ... 3.00e-02
29752 Switch step at iteration ... 50
29753 Switch step to ... SuperCI(PT)
29754
29755SCF-SETTINGS:
29756 Incremental ... on
29757 RIJCOSX approximation ... off
29758 RI-JK approximation ... off
29759 AO integral handling ... DIRECT
29760 Integral Neglect Thresh ... 1.00e-13
29761 Primitive cutoff TCut ... 1.00e-14
29762 Energy convergence tolerance ... 1.00e-07
29763 Orbital gradient convergence ... 1.00e-05
29764 Max. number of iterations ... 75
29765
29766
29767FINAL ORBITALS:
29768 Active Orbitals ... natural
29769 Internal Orbitals ... canonical
29770 External Orbitals ... canonical
29771
29772------------------
29773CAS-SCF ITERATIONS
29774------------------
29775
29776
29777MACRO-ITERATION 1:
29778 --- Inactive Energy E0 = -516.90585442 Eh
29779CI-ITERATION 0:
29780 -529.220216870 0.026900494750 ( 0.00)
29781CI-ITERATION 1:
29782 -529.225916739 0.000186466198 ( 0.00)
29783CI-ITERATION 2:
29784 -529.225957581 0.000003047321 ( 0.00)
29785CI-ITERATION 3:
29786 -529.225958226 0.000000033606 ( 0.00)
29787CI-ITERATION 4:
29788 -529.225958233 0.000000000218 ( 0.00)
29789 CI-PROBLEM SOLVED
29790 DENSITIES MADE
29791
29792 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
29793
29794BLOCK 1 MULT= 2 NROOTS= 1
29795ROOT 0: E= -529.2259582335 Eh
29796 0.97332 [ 0]: 22210000
29797 0.00898 [ 24]: 22012000
29798 0.00805 [ 70]: 21111100
29799 0.00438 [ 634]: 02210020
29800 0.00336 [ 148]: 20210200
29801
29802 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
29803
29804 E(CAS)= -529.225958233 Eh DE= 0.000000e+00
29805 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
29806 N(occ)= 1.99073 1.98284 1.97284 1.00000 0.02674 0.01553 0.00927 0.00205
29807 ||g|| = 4.341394e-03 Max(G)= 1.731422e-03 Rot=23,3
29808 --- Orbital Update [SuperCI(PT)]
29809 --- Canonicalize Internal Space
29810 --- Canonicalize External Space
29811 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000500681 Max(X)(23,16) = 0.000173732
29812 --- SFit(Active Orbitals)
29813
29814MACRO-ITERATION 2:
29815 --- Inactive Energy E0 = -516.90590272 Eh
29816CI-ITERATION 0:
29817 -529.220217571 0.026898944698 ( 0.00)
29818CI-ITERATION 1:
29819 -529.225917145 0.000186471402 ( 0.00)
29820CI-ITERATION 2:
29821 -529.225957988 0.000003047172 ( 0.00)
29822CI-ITERATION 3:
29823 -529.225958633 0.000000033604 ( 0.00)
29824CI-ITERATION 4:
29825 -529.225958640 0.000000000218 ( 0.00)
29826 CI-PROBLEM SOLVED
29827 DENSITIES MADE
29828 E(CAS)= -529.225958640 Eh DE= -4.064150e-07
29829 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
29830 N(occ)= 1.99073 1.98284 1.97284 1.00000 0.02674 0.01553 0.00927 0.00205
29831 ||g|| = 1.121345e-03 Max(G)= -3.325153e-04 Rot=121,16
29832 --- Orbital Update [SuperCI(PT)]
29833 --- Canonicalize Internal Space
29834 --- Canonicalize External Space
29835 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000318802 Max(X)(18,13) = -0.000111415
29836 --- SFit(Active Orbitals)
29837
29838MACRO-ITERATION 3:
29839 --- Inactive Energy E0 = -516.90594955 Eh
29840CI-ITERATION 0:
29841 -529.220217645 0.026898872342 ( 0.00)
29842CI-ITERATION 1:
29843 -529.225917198 0.000186472093 ( 0.00)
29844CI-ITERATION 2:
29845 -529.225958040 0.000003047053 ( 0.00)
29846CI-ITERATION 3:
29847 -529.225958685 0.000000033603 ( 0.00)
29848CI-ITERATION 4:
29849 -529.225958692 0.000000000218 ( 0.00)
29850 CI-PROBLEM SOLVED
29851 DENSITIES MADE
29852 E(CAS)= -529.225958692 Eh DE= -5.256436e-08
29853 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
29854 N(occ)= 1.99073 1.98284 1.97284 1.00000 0.02674 0.01553 0.00927 0.00205
29855 ||g|| = 3.331588e-04 Max(G)= -1.010065e-04 Rot=24,16
29856 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
29857 --- FINALIZING ORBITALS ---
29858 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
29859 --- Forming Natural Orbitals
29860 --- Canonicalize Internal Space
29861 --- Canonicalize External Space
29862
29863MACRO-ITERATION 4:
29864 --- Inactive Energy E0 = -516.90594955 Eh
29865 --- All densities will be recomputed
29866CI-ITERATION 0:
29867 -529.220217638 0.026898980969 ( 0.00)
29868CI-ITERATION 1:
29869 -529.225917201 0.000186458420 ( 0.00)
29870CI-ITERATION 2:
29871 -529.225958040 0.000003046917 ( 0.00)
29872CI-ITERATION 3:
29873 -529.225958685 0.000000033600 ( 0.00)
29874CI-ITERATION 4:
29875 -529.225958692 0.000000000218 ( 0.00)
29876 CI-PROBLEM SOLVED
29877 DENSITIES MADE
29878 E(CAS)= -529.225958692 Eh DE= -7.958079e-13
29879 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
29880 N(occ)= 1.99073 1.98284 1.97284 1.00000 0.02674 0.01553 0.00927 0.00205
29881 ||g|| = 3.331589e-04 Max(G)= -1.010005e-04 Rot=24,16
29882--------------
29883CASSCF RESULTS
29884--------------
29885
29886Final CASSCF energy : -529.225958692 Eh -14400.9705 eV
29887
29888
29889---------------------------------------------
29890CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
29891---------------------------------------------
29892
29893ROOT 0: E= -529.2259586925 Eh
29894 0.97332 [ 0]: 22210000
29895 0.00898 [ 24]: 22012000
29896 0.00805 [ 70]: 21111100
29897 0.00438 [ 634]: 02210020
29898 0.00336 [ 148]: 20210200
29899
29900
29901--------------
29902DENSITY MATRIX
29903--------------
29904
29905 0 1 2 3 4 5
29906 0 1.990733 0.000000 -0.000000 -0.000000 0.000000 -0.000000
29907 1 0.000000 1.982843 0.000000 0.000000 -0.000000 -0.000000
29908 2 -0.000000 0.000000 1.972844 -0.000000 0.000000 0.000000
29909 3 -0.000000 0.000000 -0.000000 1.000000 -0.000000 -0.000000
29910 4 0.000000 -0.000000 0.000000 -0.000000 0.026738 -0.000000
29911 5 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.015526
29912 6 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
29913 7 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
29914 6 7
29915 0 0.000000 0.000000
29916 1 -0.000000 0.000000
29917 2 0.000000 -0.000000
29918 3 -0.000000 -0.000000
29919 4 0.000000 0.000000
29920 5 -0.000000 0.000000
29921 6 0.009268 -0.000000
29922 7 -0.000000 0.002049
29923Trace of the electron density: 7.000000
29924Extracting Spin-Density from 2-RDM (MULT=2) ... done
29925
29926-------------------
29927SPIN-DENSITY MATRIX
29928-------------------
29929
29930 0 1 2 3 4 5
29931 0 0.000193 0.000004 0.000000 -0.000006 0.000000 -0.000239
29932 1 0.000004 -0.000003 0.000000 0.000004 0.000000 -0.000044
29933 2 0.000000 0.000000 -0.000001 0.000002 0.000038 -0.000000
29934 3 -0.000006 0.000004 0.000002 0.999613 -0.000004 -0.000008
29935 4 0.000000 0.000000 0.000038 -0.000004 0.000001 -0.000000
29936 5 -0.000239 -0.000044 -0.000000 -0.000008 -0.000000 0.000003
29937 6 0.014797 0.000341 0.000001 0.000003 0.000000 -0.000001
29938 7 0.000011 -0.000252 -0.000000 0.000000 -0.000000 -0.000000
29939 6 7
29940 0 0.014797 0.000011
29941 1 0.000341 -0.000252
29942 2 0.000001 -0.000000
29943 3 0.000003 0.000000
29944 4 0.000000 -0.000000
29945 5 -0.000001 -0.000000
29946 6 0.000193 -0.000001
29947 7 -0.000001 0.000000
29948Trace of the spin density: 1.000000
29949
29950-----------------
29951ENERGY COMPONENTS
29952-----------------
29953
29954One electron energy : -1017.027901927 Eh -27674.7362 eV
29955Two electron energy : 341.599745985 Eh 9295.4017 eV
29956Nuclear repulsion energy : 146.202197250 Eh 3978.3640 eV
29957 ----------------
29958 -529.225958692
29959
29960Kinetic energy : 529.180261377 Eh 14399.7270 eV
29961Potential energy : -1058.406220070 Eh -28800.6974 eV
29962Virial ratio : -2.000086355
29963 ----------------
29964 -529.225958692
29965
29966Core energy : -516.905949551 Eh -14065.7260 eV
29967
29968
29969----------------------------
29970LOEWDIN REDUCED ACTIVE MOs
29971----------------------------
29972
29973 12 13 14 15 16 17
29974 -0.67133 -0.66490 -0.51658 -0.46546 -0.33583 -0.73848
29975 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
29976 -------- -------- -------- -------- -------- --------
29977 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
29978 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
29979 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
29980 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
29981 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
29982 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
29983 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
29984 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
29985 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
29986 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
29987 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
29988 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
29989 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
29990 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
29991 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
29992
29993 18 19 20 21 22 23
29994 -1.04735 -0.61312 -0.18106 0.52638 1.06260 0.80336
29995 1.98284 1.97284 1.00000 0.02674 0.01553 0.00927
29996 -------- -------- -------- -------- -------- --------
29997 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
29998 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
29999 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
30000 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
30001 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
30002 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
30003 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
30004 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
30005 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
30006 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
30007 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
30008 3 P pz 0.0 0.0 65.6 0.0 0.0 0.0
30009 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
30010 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
30011 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
30012 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
30013 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
30014
30015 24 25 26 27 28 29
30016 1.87555 0.05996 0.15989 0.22548 0.27502 0.29592
30017 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
30018 -------- -------- -------- -------- -------- --------
30019 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
30020 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
30021 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
30022 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
30023 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
30024 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
30025 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
30026 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
30027 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
30028 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
30029 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
30030 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
30031 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
30032 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
30033 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
30034 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
30035 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
30036 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
30037 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
30038 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
30039 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
30040 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
30041 4 O px 6.0 0.0 0.3 3.5 7.1 0.0
30042 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
30043 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
30044 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
30045
30046
30047-------------------------------------------------------------
30048 Forming the transition density ... done in 0.000389 sec
30049-------------------------------------------------------------
30050
30051
30052
30053==========================================
30054CASSCF UV, CD spectra and dipole moments
30055==========================================
30056-------------------
30057ABSORPTION SPECTRUM
30058-------------------
30059
30060Center of mass = ( 0.0000, -0.0000, -0.0000)
30061Nuclear contribution to the dipole moment = -1.798518, -1.049150, 0.000034 au
30062
30063Calculating the Dipole integrals ... done
30064Transforming integrals ... done
30065Calculating the Linear Momentum integrals ... done
30066Transforming integrals ... done
30067Calculating the Angular Momentum integrals ... done
30068Transforming integrals ... done
30069
30070------------------------------------------------------------------------------
30071 DIPOLE MOMENTS
30072------------------------------------------------------------------------------
30073 Root Block TX TY TZ |T|
30074 (Debye) (Debye) (Debye) (Debye)
30075------------------------------------------------------------------------------
30076 0 0 -0.10054 -0.05715 -0.00008 0.11565
30077
30078--------------
30079CASSCF TIMINGS
30080--------------
30081
30082Total time ... 17.2 sec
30083Sum of individual times ... 17.0 sec ( 99.1%)
30084
30085Calculation of AO operators
30086 F(Core) operator ... 3.4 sec ( 19.9%)
30087 G(Act) operator ... 3.4 sec ( 19.8%)
30088 J(AO) operators ... 0.0 sec ( 0.0%)
30089Calculation of MO transformed quantities
30090 J(MO) operators ... 9.8 sec ( 57.2%)
30091 (pq|rs) integrals ... 0.0 sec ( 0.0%)
30092 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
30093Configuration interaction steps
30094 CI-setup phase ... 0.0 sec ( 0.0%)
30095 CI-solution phase ... 0.4 sec ( 2.0%)
30096 Generation of densities ... 0.0 sec ( 0.1%)
30097Orbital improvement steps
30098 Orbital gradient ... 0.0 sec ( 0.0%)
30099 O(1) converger ... 0.0 sec ( 0.1%)
30100Properties ... 0.0 sec ( 0.0%)
30101 SOC integral calculation ... 0.0 sec ( 0.0%)
30102 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
30103 SOC RMEs ... 0.0 sec ( 0.0%)
30104
30105Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
30106
30107------------------------- --------------------
30108FINAL SINGLE POINT ENERGY -529.225958692461
30109------------------------- --------------------
30110
30111
30112
30113 ************************************************************
30114 * Program running with 4 parallel MPI-processes *
30115 * working on a common directory *
30116 ************************************************************
30117------------------------------------------------------------------------------
30118 ORCA SCF GRADIENT CALCULATION
30119------------------------------------------------------------------------------
30120
30121Gradient of the Hartree-Fock SCF energy:
30122Hartree-Fock type ... CASSCF
30123Number of electrons in CAS ... 7
30124Number of orbitals in CAS ... 8
30125File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
30126Number of operators ... 1
30127Number of atoms ... 6
30128Basis set dimensions ... 159
30129Integral neglect threshold ... 1.0e-13
30130Integral primitive cutoff ... 1.0e-14
30131SHARK Integral package ... ON
30132
30133Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
30134HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
30135Two-Electron gradient (SHARK) ... done ( 6.4 sec)
30136
30137------------------
30138CARTESIAN GRADIENT
30139------------------
30140
30141 1 C : 0.000075020 0.000028503 -0.000049465
30142 2 C : -0.000143189 -0.000033460 -0.000033162
30143 3 C : -0.000048740 0.000001419 0.000065930
30144 4 P : 0.000077541 -0.000004251 0.000003866
30145 5 O : 0.000039368 0.000007789 0.000012831
30146 6 - : 0.000000000 0.000000000 0.000000000
30147
30148Difference to translation invariance:
30149 : -0.0000000000 0.0000000000 0.0000000000
30150
30151Difference to rotation invariance:
30152 : 0.0001204907 -0.0002065542 -0.0000803767
30153
30154Norm of the cartesian gradient ... 0.0002148361
30155RMS gradient ... 0.0000506374
30156MAX gradient ... 0.0001431889
30157
30158-------
30159TIMINGS
30160-------
30161
30162Total SCF gradient time ... 6.517 sec
30163
30164One electron gradient .... 0.019 sec ( 0.3%)
30165Two electron gradient .... 6.405 sec ( 98.3%)
30166
30167Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
30168------------------------------------------------------------------------------
30169 ORCA GEOMETRY RELAXATION STEP
30170------------------------------------------------------------------------------
30171
30172Reading the OPT-File ....done
30173Number of atoms .... 6
30174Number of degrees of freedom .... 18
30175Current Energy .... -529.225958692 Eh
30176Current gradient norm .... 0.000214836 Eh/bohr
30177# of structures/gradients available .... 35
30178# of structures/gradients to be used .... 10
30179First structure used .... 25
30180Maximum allowed component of the step .... 0.300
30181Making redundant internal coordinates ... done
30182Evaluating the coordinates ... done
30183Calculating the B-matrix .... done
30184Evaluating the initial hessian ... done
30185Transforming the gradients ....done
30186Building the approximate hessian ....(BFGS)done
30187Eigenvalues of the approximate hessian:
30188 -83.077989 0.181525 0.745992 1.299686 3.664565 5.624202
30189 7.092267 7.914557 10.381723 13.318304 25.482742 32.913082
30190 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
30191
30192computing the step ....done
30193
30194The length of the step is .... 0.000403
30195Storing new coordinates ....done
30196The predicted energy change is .... -0.000000020
30197Previously predicted energy change .... -0.000000020
30198Actually observed energy change .... -0.000000039
30199Ratio of predicted to observed change .... 1.953405791
30200
30201 .--------------------.
30202 ----------------------|Geometry convergence|-------------------------
30203 Item value Tolerance Converged
30204 ---------------------------------------------------------------------
30205 Energy change -0.0000000389 0.0000000100 NO
30206 RMS gradient 0.0000506374 0.0000080000 NO
30207 MAX gradient 0.0001431889 0.0000300000 NO
30208 RMS step 0.0000949591 0.0001000000 YES
30209 MAX step 0.0001547992 0.0002000000 YES
30210 -------------------------------------------------------------------------
30211
30212The optimization has not yet converged - more geometry cycles are needed
30213
30214
30215 *************************************************************
30216 * GEOMETRY OPTIMIZATION CYCLE 36 *
30217 *************************************************************
30218---------------------------------
30219CARTESIAN COORDINATES (ANGSTROEM)
30220---------------------------------
30221 C -1.630417 -0.950838 0.000005
30222 C -0.524215 -0.307420 0.000059
30223 C 0.565075 0.328843 0.000067
30224 P 1.969491 1.148959 -0.000046
30225 O -2.619578 -1.526714 -0.000049
30226 - 0.001435 -0.037408 -0.006527
30227
30228----------------------------
30229CARTESIAN COORDINATES (A.U.)
30230----------------------------
30231 NO LB ZA FRAG MASS X Y Z
30232 0 C 6.0000 0 12.011 -3.081041 -1.796823 0.000010
30233 1 C 6.0000 0 12.011 -0.990624 -0.580939 0.000112
30234 2 C 6.0000 0 12.011 1.067837 0.621424 0.000126
30235 3 P 15.0000 0 30.974 3.721799 2.171217 -0.000088
30236 4 O 8.0000 0 15.999 -4.950286 -2.885071 -0.000093
30237 5 - 0.0000 0 0.000 0.002712 -0.070690 -0.012335
30238
30239--------------------------------
30240INTERNAL COORDINATES (ANGSTROEM)
30241--------------------------------
30242 C 0 0 0 0.000000000000 0.00000000 0.00000000
30243 C 1 0 0 1.279714000996 0.00000000 0.00000000
30244 C 2 1 0 1.261500582122 179.89472852 0.00000000
30245 P 3 2 1 1.626337833940 179.99216837 214.54291661
30246 O 1 2 3 1.144584825289 179.97690094 178.07395391
30247 - 2 1 5 0.590980818319 176.93626746 11.29157149
30248
30249---------------------------
30250INTERNAL COORDINATES (A.U.)
30251---------------------------
30252 C 0 0 0 0.000000000000 0.00000000 0.00000000
30253 C 1 0 0 2.418308991627 0.00000000 0.00000000
30254 C 2 1 0 2.383890617993 179.89472852 0.00000000
30255 P 3 2 1 3.073333107381 179.99216837 214.54291661
30256 O 1 2 3 2.162951856839 179.97690094 178.07395391
30257 - 2 1 5 1.116791897023 176.93626746 11.29157149
30258
30259
30260
30261 ************************************************************
30262 * Program running with 4 parallel MPI-processes *
30263 * working on a common directory *
30264 ************************************************************
30265------------------------------------------------------------------------------
30266 ___
30267 / \ - P O W E R E D B Y -
30268 / \
30269 | | | _ _ __ _____ __ __
30270 | | | | | | | / \ | _ \ | | / |
30271 \ \/ | | | | / \ | | | | | | / /
30272 / \ \ | |__| | / /\ \ | |_| | | |/ /
30273 | | | | __ | / /__\ \ | / | \
30274 | | | | | | | | __ | | \ | |\ \
30275 \ / | | | | | | | | | |\ \ | | \ \
30276 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
30277
30278 - O R C A' S B I G F R I E N D -
30279 &
30280 - I N T E G R A L F E E D E R -
30281
30282 v1 FN, 2020, v2 2021
30283------------------------------------------------------------------------------
30284
30285
30286Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
30287----------------------
30288SHARK INTEGRAL PACKAGE
30289----------------------
30290
30291Number of atoms ... 6
30292Number of basis functions ... 208
30293Number of shells ... 92
30294Maximum angular momentum ... 3
30295Integral batch strategy ... SHARK/LIBINT Hybrid
30296RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
30297Printlevel ... 1
30298Contraction scheme used ... PARTIAL GENERAL contraction
30299Coulomb Range Separation ... NOT USED
30300Exchange Range Separation ... NOT USED
30301Finite Nucleus Model ... NOT USED
30302Auxiliary Coulomb fitting basis ... NOT available
30303Auxiliary J/K fitting basis ... NOT available
30304Auxiliary Correlation fitting basis ... NOT available
30305Auxiliary 'external' fitting basis ... NOT available
30306Integral threshold ... 1.000000e-13
30307Primitive cut-off ... 1.000000e-14
30308Primitive pair pre-selection threshold ... 1.000000e-14
30309
30310Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
30311Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
30312Organizing shell pair data ... done ( 0.0 sec)
30313Shell pair information
30314Total number of shell pairs ... 4278
30315Shell pairs after pre-screening ... 3158
30316Total number of primitive shell pairs ... 5062
30317Primitive shell pairs kept ... 3651
30318 la=0 lb=0: 888 shell pairs
30319 la=1 lb=0: 893 shell pairs
30320 la=1 lb=1: 207 shell pairs
30321 la=2 lb=0: 507 shell pairs
30322 la=2 lb=1: 207 shell pairs
30323 la=2 lb=2: 62 shell pairs
30324 la=3 lb=0: 233 shell pairs
30325 la=3 lb=1: 93 shell pairs
30326 la=3 lb=2: 53 shell pairs
30327 la=3 lb=3: 15 shell pairs
30328
30329Calculating one electron integrals ... done ( 0.0 sec)
30330Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.203051040727 Eh
30331
30332SHARK setup successfully completed in 0.2 seconds
30333
30334Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
30335
30336
30337 ************************************************************
30338 * Program running with 4 parallel MPI-processes *
30339 * working on a common directory *
30340 ************************************************************
30341
30342Diagonalization of the overlap matrix:
30343Smallest eigenvalue ... 1.783e-05
30344Time for diagonalization ... 0.002 sec
30345Threshold for overlap eigenvalues ... 1.000e-08
30346Number of eigenvalues below threshold ... 0
30347Time for construction of square roots ... 0.002 sec
30348Total time needed ... 0.004 sec
30349
30350
30351
30352 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
30353
30354
30355
30356 ************************************************************
30357 * Program running with 4 parallel MPI-processes *
30358 * working on a common directory *
30359 ************************************************************
30360-------------------------------------------------------------------------------
30361 ORCA-CASSCF
30362-------------------------------------------------------------------------------
30363
30364Setting up the integral package ... done
30365Building the CAS space ... done (1016 configurations for Mult=2)
30366----------------
30367GENERAL CI SETUP
30368----------------
30369
30370Checking configurations ... done
30371Determining NSOMO,NDOMO and NVMO ... done
30372Building up the tree ... done
30373Building N-1 electron tree ... done
30374Building RI configuration space ... done
30375Analyzing the RI configuration space ... done
30376Determining NDOMO,NSOMO,NVMO for RI space ... done
30377Determination of address arrays ... done
30378Looking for max. no of open shells ... done
30379Setting up coupling coefficient container ... Memory for address arrays ... done
30380Make address arrays ... done
30381Memory for buffers ... done
30382Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
30383Trivial cases - DOMO's ... done ( 0.0 MB)
30384Number of open shells ... 1
30385domo->virtual excitations ... done ( 0.0 MB)
30386domo->somo excitations ... done ( 0.0 MB)
30387somo->virtual excitations ... done ( 0.0 MB)
30388somo->somo excitations ... done ( 0.0 MB)
30389Number of open shells ... 3
30390domo->virtual excitations ... done ( 0.0 MB)
30391domo->somo excitations ... done ( 0.0 MB)
30392somo->virtual excitations ... done ( 0.0 MB)
30393somo->somo excitations ... done ( 0.0 MB)
30394Number of open shells ... 5
30395domo->virtual excitations ... done ( 0.0 MB)
30396domo->somo excitations ... done ( 0.0 MB)
30397somo->virtual excitations ... done ( 0.0 MB)
30398somo->somo excitations ... done ( 0.0 MB)
30399Number of open shells ... 7
30400domo->virtual excitations ... done ( 0.1 MB)
30401domo->somo excitations ... done ( 0.1 MB)
30402somo->virtual excitations ... done ( 0.1 MB)
30403somo->somo excitations ... done ( 0.1 MB)
30404Coupling container construction done
30405done
30406Now recording sub-block dimensions ... done
30407Memory used for TGeneralCI arrays = 0.7 MB
30408 Original space = 0.0
30409 RI space = 0.0
30410 Address arrays = 0.1
30411 Coupling coeffs = 0.5
30412Multiplicity ... 2
30413# of electrons ... 7
30414# of orbitals ... 8
30415# of roots requested ... 1
30416Configuration space:
30417# of configurations ... 1016
30418# of CSF's ... 2352
30419# of rejected configurations ... 0
30420Min. # of SOMOs ... 1
30421Max. # of SOMOs ... 7
30422Max. # of DOMOs ... 3
30423Max. # of VMOs ... 4
30424RI Configuration space:
30425# of configurations ... 1016
30426# of CSF's ... 2352
30427# of rejected configurations ... 0
30428Min. # of SOMOs ... 0
30429Max. # of SOMOs ... 7
30430Max. # of DOMOs ... 3
30431Max. # of VMOs ... 4
30432(N-1) Electron Configuration space:
30433# of configurations ... 784
30434CSF dimensions:
30435 1 SOMOs give 1 CSFs
30436 3 SOMOs give 2 CSFs
30437 5 SOMOs give 5 CSFs
30438 7 SOMOs give 14 CSFs
30439
30440
30441SYSTEM-SPECIFIC SETTINGS:
30442Number of active electrons ... 7
30443Number of active orbitals ... 8
30444Total number of electrons ... 41
30445Total number of orbitals ... 159
30446
30447Determined orbital ranges:
30448 Internal 0 - 16 ( 17 orbitals)
30449 Active 17 - 24 ( 8 orbitals)
30450 External 25 - 158 ( 134 orbitals)
30451Number of rotation parameters ... 3486
30452
30453CI-STEP:
30454CI strategy ... General CI
30455Number of multiplicity blocks ... 1
30456BLOCK 1 WEIGHT= 1.0000
30457 Multiplicity ... 2
30458 #(Configurations) ... 1016
30459 #(CSFs) ... 2352
30460 #(Roots) ... 1
30461 ROOT=0 WEIGHT= 1.000000
30462
30463 PrintLevel ... 1
30464 N(GuessMat) ... 512
30465 MaxDim(CI) ... 10
30466 MaxIter(CI) ... 64
30467 Energy Tolerance CI ... 1.00e-08
30468 Residual Tolerance CI ... 1.00e-08
30469 Shift(CI) ... 1.00e-04
30470
30471INTEGRAL-TRANSFORMATION-STEP:
30472 Algorithm ... EXACT
30473
30474ORBITAL-IMPROVEMENT-STEP:
30475 Algorithm ... SuperCI(PT)
30476 Default Parametrization ... CAYLEY
30477 Act-Act rotations ... depends on algorithm used
30478
30479 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
30480 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
30481
30482 MaxRot ... 2.00e-01
30483 Max. no of vectors (DIIS) ... 15
30484 DThresh (cut-off) metric ... 1.00e-06
30485 Switch step at gradient ... 3.00e-02
30486 Switch step at iteration ... 50
30487 Switch step to ... SuperCI(PT)
30488
30489SCF-SETTINGS:
30490 Incremental ... on
30491 RIJCOSX approximation ... off
30492 RI-JK approximation ... off
30493 AO integral handling ... DIRECT
30494 Integral Neglect Thresh ... 1.00e-13
30495 Primitive cutoff TCut ... 1.00e-14
30496 Energy convergence tolerance ... 1.00e-07
30497 Orbital gradient convergence ... 1.00e-05
30498 Max. number of iterations ... 75
30499
30500
30501FINAL ORBITALS:
30502 Active Orbitals ... natural
30503 Internal Orbitals ... canonical
30504 External Orbitals ... canonical
30505
30506------------------
30507CAS-SCF ITERATIONS
30508------------------
30509
30510
30511MACRO-ITERATION 1:
30512 --- Inactive Energy E0 = -516.90593388 Eh
30513CI-ITERATION 0:
30514 -529.220217743 0.026897401532 ( 0.00)
30515CI-ITERATION 1:
30516 -529.225917072 0.000186448364 ( 0.00)
30517CI-ITERATION 2:
30518 -529.225957909 0.000003046564 ( 0.00)
30519CI-ITERATION 3:
30520 -529.225958554 0.000000033597 ( 0.00)
30521CI-ITERATION 4:
30522 -529.225958562 0.000000000218 ( 0.00)
30523 CI-PROBLEM SOLVED
30524 DENSITIES MADE
30525
30526 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
30527
30528BLOCK 1 MULT= 2 NROOTS= 1
30529ROOT 0: E= -529.2259585615 Eh
30530 0.97332 [ 0]: 22210000
30531 0.00898 [ 24]: 22012000
30532 0.00805 [ 70]: 21111100
30533 0.00438 [ 634]: 02210020
30534 0.00336 [ 148]: 20210200
30535
30536 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
30537
30538 E(CAS)= -529.225958562 Eh DE= 0.000000e+00
30539 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
30540 N(occ)= 1.99073 1.98284 1.97284 1.00000 0.02674 0.01553 0.00927 0.00205
30541 ||g|| = 2.630532e-03 Max(G)= -1.063075e-03 Rot=23,3
30542 --- Orbital Update [SuperCI(PT)]
30543 --- Canonicalize Internal Space
30544 --- Canonicalize External Space
30545 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000368179 Max(X)(18,13) = -0.000126171
30546 --- SFit(Active Orbitals)
30547
30548MACRO-ITERATION 2:
30549 --- Inactive Energy E0 = -516.90600041 Eh
30550CI-ITERATION 0:
30551 -529.220217778 0.026898159828 ( 0.00)
30552CI-ITERATION 1:
30553 -529.225917222 0.000186449635 ( 0.00)
30554CI-ITERATION 2:
30555 -529.225958059 0.000003046485 ( 0.00)
30556CI-ITERATION 3:
30557 -529.225958704 0.000000033596 ( 0.00)
30558CI-ITERATION 4:
30559 -529.225958711 0.000000000218 ( 0.00)
30560 CI-PROBLEM SOLVED
30561 DENSITIES MADE
30562 E(CAS)= -529.225958711 Eh DE= -1.493421e-07
30563 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
30564 N(occ)= 1.99073 1.98284 1.97284 1.00000 0.02674 0.01553 0.00927 0.00205
30565 ||g|| = 6.179721e-04 Max(G)= -1.922856e-04 Rot=121,16
30566 --- Orbital Update [SuperCI(PT)]
30567 --- Canonicalize Internal Space
30568 --- Canonicalize External Space
30569 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000298377 Max(X)(18,13) = -0.000141866
30570 --- SFit(Active Orbitals)
30571
30572MACRO-ITERATION 3:
30573 --- Inactive Energy E0 = -516.90601576 Eh
30574CI-ITERATION 0:
30575 -529.220217823 0.026898173747 ( 0.00)
30576CI-ITERATION 1:
30577 -529.225917243 0.000186449907 ( 0.00)
30578CI-ITERATION 2:
30579 -529.225958080 0.000003046407 ( 0.00)
30580CI-ITERATION 3:
30581 -529.225958725 0.000000033595 ( 0.00)
30582CI-ITERATION 4:
30583 -529.225958732 0.000000000218 ( 0.00)
30584 CI-PROBLEM SOLVED
30585 DENSITIES MADE
30586 E(CAS)= -529.225958732 Eh DE= -2.106503e-08
30587 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
30588 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02674 0.01553 0.00927 0.00205
30589 ||g|| = 1.962255e-04 Max(G)= 6.132927e-05 Rot=21,16
30590 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
30591 --- FINALIZING ORBITALS ---
30592 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
30593 --- Forming Natural Orbitals
30594 --- Canonicalize Internal Space
30595 --- Canonicalize External Space
30596
30597MACRO-ITERATION 4:
30598 --- Inactive Energy E0 = -516.90601576 Eh
30599 --- All densities will be recomputed
30600CI-ITERATION 0:
30601 -529.220217820 0.026898221674 ( 0.00)
30602CI-ITERATION 1:
30603 -529.225917245 0.000186441001 ( 0.00)
30604CI-ITERATION 2:
30605 -529.225958080 0.000003046295 ( 0.00)
30606CI-ITERATION 3:
30607 -529.225958725 0.000000033593 ( 0.00)
30608CI-ITERATION 4:
30609 -529.225958732 0.000000000218 ( 0.00)
30610 CI-PROBLEM SOLVED
30611 DENSITIES MADE
30612 E(CAS)= -529.225958732 Eh DE= -1.477929e-12
30613 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
30614 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02674 0.01553 0.00927 0.00205
30615 ||g|| = 1.962255e-04 Max(G)= 6.133064e-05 Rot=21,16
30616--------------
30617CASSCF RESULTS
30618--------------
30619
30620Final CASSCF energy : -529.225958732 Eh -14400.9705 eV
30621
30622
30623---------------------------------------------
30624CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
30625---------------------------------------------
30626
30627ROOT 0: E= -529.2259587319 Eh
30628 0.97332 [ 0]: 22210000
30629 0.00897 [ 24]: 22012000
30630 0.00805 [ 70]: 21111100
30631 0.00438 [ 634]: 02210020
30632 0.00336 [ 148]: 20210200
30633
30634
30635--------------
30636DENSITY MATRIX
30637--------------
30638
30639 0 1 2 3 4 5
30640 0 1.990734 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
30641 1 -0.000000 1.982843 0.000000 0.000000 0.000000 -0.000000
30642 2 0.000000 0.000000 1.972845 -0.000000 -0.000000 -0.000000
30643 3 -0.000000 0.000000 -0.000000 1.000000 -0.000000 0.000000
30644 4 -0.000000 0.000000 -0.000000 -0.000000 0.026737 0.000000
30645 5 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.015526
30646 6 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
30647 7 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
30648 6 7
30649 0 0.000000 -0.000000
30650 1 0.000000 -0.000000
30651 2 -0.000000 0.000000
30652 3 0.000000 0.000000
30653 4 -0.000000 -0.000000
30654 5 -0.000000 0.000000
30655 6 0.009266 0.000000
30656 7 0.000000 0.002049
30657Trace of the electron density: 7.000000
30658Extracting Spin-Density from 2-RDM (MULT=2) ... done
30659
30660-------------------
30661SPIN-DENSITY MATRIX
30662-------------------
30663
30664 0 1 2 3 4 5
30665 0 0.000193 0.000004 0.000000 -0.000006 0.000000 -0.000239
30666 1 0.000004 -0.000003 0.000000 0.000004 0.000000 -0.000044
30667 2 0.000000 0.000000 -0.000001 0.000003 0.000038 -0.000000
30668 3 -0.000006 0.000004 0.000003 0.999613 -0.000005 -0.000009
30669 4 0.000000 0.000000 0.000038 -0.000005 0.000001 -0.000000
30670 5 -0.000239 -0.000044 -0.000000 -0.000009 -0.000000 0.000003
30671 6 0.014797 0.000341 0.000001 0.000003 0.000000 -0.000001
30672 7 0.000011 -0.000252 -0.000000 0.000000 -0.000000 -0.000000
30673 6 7
30674 0 0.014797 0.000011
30675 1 0.000341 -0.000252
30676 2 0.000001 -0.000000
30677 3 0.000003 0.000000
30678 4 0.000000 -0.000000
30679 5 -0.000001 -0.000000
30680 6 0.000193 -0.000001
30681 7 -0.000001 0.000000
30682Trace of the spin density: 1.000000
30683
30684-----------------
30685ENERGY COMPONENTS
30686-----------------
30687
30688One electron energy : -1017.029776576 Eh -27674.7872 eV
30689Two electron energy : 341.600766803 Eh 9295.4294 eV
30690Nuclear repulsion energy : 146.203051041 Eh 3978.3873 eV
30691 ----------------
30692 -529.225958732
30693
30694Kinetic energy : 529.180334050 Eh 14399.7290 eV
30695Potential energy : -1058.406292782 Eh -28800.6994 eV
30696Virial ratio : -2.000086218
30697 ----------------
30698 -529.225958732
30699
30700Core energy : -516.906015760 Eh -14065.7278 eV
30701
30702
30703----------------------------
30704LOEWDIN REDUCED ACTIVE MOs
30705----------------------------
30706
30707 12 13 14 15 16 17
30708 -0.67134 -0.66489 -0.51658 -0.46546 -0.33584 -0.73850
30709 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
30710 -------- -------- -------- -------- -------- --------
30711 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
30712 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
30713 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
30714 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
30715 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
30716 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
30717 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
30718 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
30719 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
30720 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
30721 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
30722 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
30723 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
30724 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
30725 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
30726
30727 18 19 20 21 22 23
30728 -1.04735 -0.61311 -0.18106 0.52641 1.06256 0.80343
30729 1.98284 1.97285 1.00000 0.02674 0.01553 0.00927
30730 -------- -------- -------- -------- -------- --------
30731 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
30732 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
30733 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
30734 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
30735 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
30736 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
30737 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
30738 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
30739 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
30740 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
30741 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
30742 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
30743 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
30744 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
30745 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
30746 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
30747 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
30748
30749 24 25 26 27 28 29
30750 1.87554 0.05996 0.15988 0.22547 0.27502 0.29591
30751 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
30752 -------- -------- -------- -------- -------- --------
30753 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
30754 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
30755 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
30756 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
30757 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
30758 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
30759 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
30760 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
30761 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
30762 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
30763 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
30764 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
30765 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
30766 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
30767 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
30768 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
30769 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
30770 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
30771 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
30772 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
30773 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
30774 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
30775 4 O px 6.0 0.0 0.3 3.5 7.1 0.0
30776 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
30777 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
30778 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
30779
30780
30781-------------------------------------------------------------
30782 Forming the transition density ... done in 0.000390 sec
30783-------------------------------------------------------------
30784
30785
30786
30787==========================================
30788CASSCF UV, CD spectra and dipole moments
30789==========================================
30790-------------------
30791ABSORPTION SPECTRUM
30792-------------------
30793
30794Center of mass = ( 0.0000, -0.0000, -0.0000)
30795Nuclear contribution to the dipole moment = -1.798468, -1.049180, 0.000034 au
30796
30797Calculating the Dipole integrals ... done
30798Transforming integrals ... done
30799Calculating the Linear Momentum integrals ... done
30800Transforming integrals ... done
30801Calculating the Angular Momentum integrals ... done
30802Transforming integrals ... done
30803
30804------------------------------------------------------------------------------
30805 DIPOLE MOMENTS
30806------------------------------------------------------------------------------
30807 Root Block TX TY TZ |T|
30808 (Debye) (Debye) (Debye) (Debye)
30809------------------------------------------------------------------------------
30810 0 0 -0.10033 -0.05667 -0.00004 0.11523
30811
30812--------------
30813CASSCF TIMINGS
30814--------------
30815
30816Total time ... 17.1 sec
30817Sum of individual times ... 17.0 sec ( 99.1%)
30818
30819Calculation of AO operators
30820 F(Core) operator ... 3.4 sec ( 19.9%)
30821 G(Act) operator ... 3.4 sec ( 19.8%)
30822 J(AO) operators ... 0.0 sec ( 0.0%)
30823Calculation of MO transformed quantities
30824 J(MO) operators ... 9.8 sec ( 57.1%)
30825 (pq|rs) integrals ... 0.0 sec ( 0.0%)
30826 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
30827Configuration interaction steps
30828 CI-setup phase ... 0.0 sec ( 0.0%)
30829 CI-solution phase ... 0.4 sec ( 2.1%)
30830 Generation of densities ... 0.0 sec ( 0.1%)
30831Orbital improvement steps
30832 Orbital gradient ... 0.0 sec ( 0.0%)
30833 O(1) converger ... 0.0 sec ( 0.1%)
30834Properties ... 0.0 sec ( 0.0%)
30835 SOC integral calculation ... 0.0 sec ( 0.0%)
30836 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
30837 SOC RMEs ... 0.0 sec ( 0.0%)
30838
30839Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
30840
30841------------------------- --------------------
30842FINAL SINGLE POINT ENERGY -529.225958731911
30843------------------------- --------------------
30844
30845
30846
30847 ************************************************************
30848 * Program running with 4 parallel MPI-processes *
30849 * working on a common directory *
30850 ************************************************************
30851------------------------------------------------------------------------------
30852 ORCA SCF GRADIENT CALCULATION
30853------------------------------------------------------------------------------
30854
30855Gradient of the Hartree-Fock SCF energy:
30856Hartree-Fock type ... CASSCF
30857Number of electrons in CAS ... 7
30858Number of orbitals in CAS ... 8
30859File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
30860Number of operators ... 1
30861Number of atoms ... 6
30862Basis set dimensions ... 159
30863Integral neglect threshold ... 1.0e-13
30864Integral primitive cutoff ... 1.0e-14
30865SHARK Integral package ... ON
30866
30867Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
30868HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
30869Two-Electron gradient (SHARK) ... done ( 6.4 sec)
30870
30871------------------
30872CARTESIAN GRADIENT
30873------------------
30874
30875 1 C : -0.000007217 0.000018360 0.000009959
30876 2 C : -0.000011001 -0.000020945 0.000015068
30877 3 C : 0.000068462 0.000015202 -0.000016500
30878 4 P : -0.000050902 -0.000004938 -0.000000926
30879 5 O : 0.000000658 -0.000007679 -0.000007601
30880 6 - : 0.000000000 0.000000000 0.000000000
30881
30882Difference to translation invariance:
30883 : 0.0000000000 -0.0000000000 0.0000000000
30884
30885Difference to rotation invariance:
30886 : -0.0000169857 0.0000290646 0.0000505676
30887
30888Norm of the cartesian gradient ... 0.0000959116
30889RMS gradient ... 0.0000226066
30890MAX gradient ... 0.0000684621
30891
30892-------
30893TIMINGS
30894-------
30895
30896Total SCF gradient time ... 6.524 sec
30897
30898One electron gradient .... 0.021 sec ( 0.3%)
30899Two electron gradient .... 6.416 sec ( 98.3%)
30900
30901Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
30902------------------------------------------------------------------------------
30903 ORCA GEOMETRY RELAXATION STEP
30904------------------------------------------------------------------------------
30905
30906Reading the OPT-File ....done
30907Number of atoms .... 6
30908Number of degrees of freedom .... 18
30909Current Energy .... -529.225958732 Eh
30910Current gradient norm .... 0.000095912 Eh/bohr
30911# of structures/gradients available .... 36
30912# of structures/gradients to be used .... 10
30913First structure used .... 26
30914Maximum allowed component of the step .... 0.300
30915Making redundant internal coordinates ... done
30916Evaluating the coordinates ... done
30917Calculating the B-matrix .... done
30918Evaluating the initial hessian ... done
30919Transforming the gradients ....done
30920Building the approximate hessian ....(BFGS)done
30921Eigenvalues of the approximate hessian:
30922 -82.074422 0.206626 0.809846 1.393930 3.614616 5.769102
30923 7.087549 7.889146 10.548559 13.255288 25.823638 40.232299
30924 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
30925
30926computing the step ....done
30927
30928The length of the step is .... 0.000095
30929Storing new coordinates ....done
30930The predicted energy change is .... -0.000000002
30931Previously predicted energy change .... -0.000000020
30932Actually observed energy change .... -0.000000039
30933Ratio of predicted to observed change .... 1.937881140
30934
30935 .--------------------.
30936 ----------------------|Geometry convergence|-------------------------
30937 Item value Tolerance Converged
30938 ---------------------------------------------------------------------
30939 Energy change -0.0000000394 0.0000000100 NO
30940 RMS gradient 0.0000226066 0.0000080000 NO
30941 MAX gradient 0.0000684621 0.0000300000 NO
30942 RMS step 0.0000224478 0.0001000000 YES
30943 MAX step 0.0000400561 0.0002000000 YES
30944 -------------------------------------------------------------------------
30945
30946The optimization has not yet converged - more geometry cycles are needed
30947
30948
30949 *************************************************************
30950 * GEOMETRY OPTIMIZATION CYCLE 37 *
30951 *************************************************************
30952---------------------------------
30953CARTESIAN COORDINATES (ANGSTROEM)
30954---------------------------------
30955 C -1.630419 -0.950838 0.000002
30956 C -0.524233 -0.307404 0.000056
30957 C 0.565055 0.328857 0.000070
30958 P 1.969512 1.148953 -0.000047
30959 O -2.619573 -1.526731 -0.000046
30960 - 0.001415 -0.037396 -0.006527
30961
30962----------------------------
30963CARTESIAN COORDINATES (A.U.)
30964----------------------------
30965 NO LB ZA FRAG MASS X Y Z
30966 0 C 6.0000 0 12.011 -3.081046 -1.796823 0.000004
30967 1 C 6.0000 0 12.011 -0.990658 -0.580909 0.000106
30968 2 C 6.0000 0 12.011 1.067800 0.621449 0.000133
30969 3 P 15.0000 0 30.974 3.721839 2.171206 -0.000088
30970 4 O 8.0000 0 15.999 -4.950275 -2.885103 -0.000088
30971 5 - 0.0000 0 0.000 0.002674 -0.070668 -0.012335
30972
30973--------------------------------
30974INTERNAL COORDINATES (ANGSTROEM)
30975--------------------------------
30976 C 0 0 0 0.000000000000 0.00000000 0.00000000
30977 C 1 0 0 1.279708692646 0.00000000 0.00000000
30978 C 2 1 0 1.261498040461 179.89573745 0.00000000
30979 P 3 2 1 1.626363198511 179.99085286 212.42275182
30980 O 1 2 3 1.144586362748 179.97691422 179.04518135
30981 - 2 1 5 0.590976894413 176.93515932 12.09837188
30982
30983---------------------------
30984INTERNAL COORDINATES (A.U.)
30985---------------------------
30986 C 0 0 0 0.000000000000 0.00000000 0.00000000
30987 C 1 0 0 2.418298960299 0.00000000 0.00000000
30988 C 2 1 0 2.383885814949 179.89573745 0.00000000
30989 P 3 2 1 3.073381039474 179.99085286 212.42275182
30990 O 1 2 3 2.162954762214 179.97691422 179.04518135
30991 - 2 1 5 1.116784481916 176.93515932 12.09837188
30992
30993
30994
30995 ************************************************************
30996 * Program running with 4 parallel MPI-processes *
30997 * working on a common directory *
30998 ************************************************************
30999------------------------------------------------------------------------------
31000 ___
31001 / \ - P O W E R E D B Y -
31002 / \
31003 | | | _ _ __ _____ __ __
31004 | | | | | | | / \ | _ \ | | / |
31005 \ \/ | | | | / \ | | | | | | / /
31006 / \ \ | |__| | / /\ \ | |_| | | |/ /
31007 | | | | __ | / /__\ \ | / | \
31008 | | | | | | | | __ | | \ | |\ \
31009 \ / | | | | | | | | | |\ \ | | \ \
31010 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
31011
31012 - O R C A' S B I G F R I E N D -
31013 &
31014 - I N T E G R A L F E E D E R -
31015
31016 v1 FN, 2020, v2 2021
31017------------------------------------------------------------------------------
31018
31019
31020Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
31021----------------------
31022SHARK INTEGRAL PACKAGE
31023----------------------
31024
31025Number of atoms ... 6
31026Number of basis functions ... 208
31027Number of shells ... 92
31028Maximum angular momentum ... 3
31029Integral batch strategy ... SHARK/LIBINT Hybrid
31030RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
31031Printlevel ... 1
31032Contraction scheme used ... PARTIAL GENERAL contraction
31033Coulomb Range Separation ... NOT USED
31034Exchange Range Separation ... NOT USED
31035Finite Nucleus Model ... NOT USED
31036Auxiliary Coulomb fitting basis ... NOT available
31037Auxiliary J/K fitting basis ... NOT available
31038Auxiliary Correlation fitting basis ... NOT available
31039Auxiliary 'external' fitting basis ... NOT available
31040Integral threshold ... 1.000000e-13
31041Primitive cut-off ... 1.000000e-14
31042Primitive pair pre-selection threshold ... 1.000000e-14
31043
31044Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
31045Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
31046Organizing shell pair data ... done ( 0.0 sec)
31047Shell pair information
31048Total number of shell pairs ... 4278
31049Shell pairs after pre-screening ... 3158
31050Total number of primitive shell pairs ... 5062
31051Primitive shell pairs kept ... 3651
31052 la=0 lb=0: 888 shell pairs
31053 la=1 lb=0: 893 shell pairs
31054 la=1 lb=1: 207 shell pairs
31055 la=2 lb=0: 507 shell pairs
31056 la=2 lb=1: 207 shell pairs
31057 la=2 lb=2: 62 shell pairs
31058 la=3 lb=0: 233 shell pairs
31059 la=3 lb=1: 93 shell pairs
31060 la=3 lb=2: 53 shell pairs
31061 la=3 lb=3: 15 shell pairs
31062
31063Calculating one electron integrals ... done ( 0.0 sec)
31064Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.202486370115 Eh
31065
31066SHARK setup successfully completed in 0.2 seconds
31067
31068Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
31069
31070
31071 ************************************************************
31072 * Program running with 4 parallel MPI-processes *
31073 * working on a common directory *
31074 ************************************************************
31075
31076Diagonalization of the overlap matrix:
31077Smallest eigenvalue ... 1.783e-05
31078Time for diagonalization ... 0.003 sec
31079Threshold for overlap eigenvalues ... 1.000e-08
31080Number of eigenvalues below threshold ... 0
31081Time for construction of square roots ... 0.002 sec
31082Total time needed ... 0.006 sec
31083
31084
31085
31086 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
31087
31088
31089
31090 ************************************************************
31091 * Program running with 4 parallel MPI-processes *
31092 * working on a common directory *
31093 ************************************************************
31094-------------------------------------------------------------------------------
31095 ORCA-CASSCF
31096-------------------------------------------------------------------------------
31097
31098Setting up the integral package ... done
31099Building the CAS space ... done (1016 configurations for Mult=2)
31100----------------
31101GENERAL CI SETUP
31102----------------
31103
31104Checking configurations ... done
31105Determining NSOMO,NDOMO and NVMO ... done
31106Building up the tree ... done
31107Building N-1 electron tree ... done
31108Building RI configuration space ... done
31109Analyzing the RI configuration space ... done
31110Determining NDOMO,NSOMO,NVMO for RI space ... done
31111Determination of address arrays ... done
31112Looking for max. no of open shells ... done
31113Setting up coupling coefficient container ... Memory for address arrays ... done
31114Make address arrays ... done
31115Memory for buffers ... done
31116Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
31117Trivial cases - DOMO's ... done ( 0.0 MB)
31118Number of open shells ... 1
31119domo->virtual excitations ... done ( 0.0 MB)
31120domo->somo excitations ... done ( 0.0 MB)
31121somo->virtual excitations ... done ( 0.0 MB)
31122somo->somo excitations ... done ( 0.0 MB)
31123Number of open shells ... 3
31124domo->virtual excitations ... done ( 0.0 MB)
31125domo->somo excitations ... done ( 0.0 MB)
31126somo->virtual excitations ... done ( 0.0 MB)
31127somo->somo excitations ... done ( 0.0 MB)
31128Number of open shells ... 5
31129domo->virtual excitations ... done ( 0.0 MB)
31130domo->somo excitations ... done ( 0.0 MB)
31131somo->virtual excitations ... done ( 0.0 MB)
31132somo->somo excitations ... done ( 0.0 MB)
31133Number of open shells ... 7
31134domo->virtual excitations ... done ( 0.1 MB)
31135domo->somo excitations ... done ( 0.1 MB)
31136somo->virtual excitations ... done ( 0.1 MB)
31137somo->somo excitations ... done ( 0.1 MB)
31138Coupling container construction done
31139done
31140Now recording sub-block dimensions ... done
31141Memory used for TGeneralCI arrays = 0.7 MB
31142 Original space = 0.0
31143 RI space = 0.0
31144 Address arrays = 0.1
31145 Coupling coeffs = 0.5
31146Multiplicity ... 2
31147# of electrons ... 7
31148# of orbitals ... 8
31149# of roots requested ... 1
31150Configuration space:
31151# of configurations ... 1016
31152# of CSF's ... 2352
31153# of rejected configurations ... 0
31154Min. # of SOMOs ... 1
31155Max. # of SOMOs ... 7
31156Max. # of DOMOs ... 3
31157Max. # of VMOs ... 4
31158RI Configuration space:
31159# of configurations ... 1016
31160# of CSF's ... 2352
31161# of rejected configurations ... 0
31162Min. # of SOMOs ... 0
31163Max. # of SOMOs ... 7
31164Max. # of DOMOs ... 3
31165Max. # of VMOs ... 4
31166(N-1) Electron Configuration space:
31167# of configurations ... 784
31168CSF dimensions:
31169 1 SOMOs give 1 CSFs
31170 3 SOMOs give 2 CSFs
31171 5 SOMOs give 5 CSFs
31172 7 SOMOs give 14 CSFs
31173
31174
31175SYSTEM-SPECIFIC SETTINGS:
31176Number of active electrons ... 7
31177Number of active orbitals ... 8
31178Total number of electrons ... 41
31179Total number of orbitals ... 159
31180
31181Determined orbital ranges:
31182 Internal 0 - 16 ( 17 orbitals)
31183 Active 17 - 24 ( 8 orbitals)
31184 External 25 - 158 ( 134 orbitals)
31185Number of rotation parameters ... 3486
31186
31187CI-STEP:
31188CI strategy ... General CI
31189Number of multiplicity blocks ... 1
31190BLOCK 1 WEIGHT= 1.0000
31191 Multiplicity ... 2
31192 #(Configurations) ... 1016
31193 #(CSFs) ... 2352
31194 #(Roots) ... 1
31195 ROOT=0 WEIGHT= 1.000000
31196
31197 PrintLevel ... 1
31198 N(GuessMat) ... 512
31199 MaxDim(CI) ... 10
31200 MaxIter(CI) ... 64
31201 Energy Tolerance CI ... 1.00e-08
31202 Residual Tolerance CI ... 1.00e-08
31203 Shift(CI) ... 1.00e-04
31204
31205INTEGRAL-TRANSFORMATION-STEP:
31206 Algorithm ... EXACT
31207
31208ORBITAL-IMPROVEMENT-STEP:
31209 Algorithm ... SuperCI(PT)
31210 Default Parametrization ... CAYLEY
31211 Act-Act rotations ... depends on algorithm used
31212
31213 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
31214 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
31215
31216 MaxRot ... 2.00e-01
31217 Max. no of vectors (DIIS) ... 15
31218 DThresh (cut-off) metric ... 1.00e-06
31219 Switch step at gradient ... 3.00e-02
31220 Switch step at iteration ... 50
31221 Switch step to ... SuperCI(PT)
31222
31223SCF-SETTINGS:
31224 Incremental ... on
31225 RIJCOSX approximation ... off
31226 RI-JK approximation ... off
31227 AO integral handling ... DIRECT
31228 Integral Neglect Thresh ... 1.00e-13
31229 Primitive cutoff TCut ... 1.00e-14
31230 Energy convergence tolerance ... 1.00e-07
31231 Orbital gradient convergence ... 1.00e-05
31232 Max. number of iterations ... 75
31233
31234
31235FINAL ORBITALS:
31236 Active Orbitals ... natural
31237 Internal Orbitals ... canonical
31238 External Orbitals ... canonical
31239
31240------------------
31241CAS-SCF ITERATIONS
31242------------------
31243
31244
31245MACRO-ITERATION 1:
31246 --- Inactive Energy E0 = -516.90605147 Eh
31247CI-ITERATION 0:
31248 -529.220217765 0.026898463479 ( 0.00)
31249CI-ITERATION 1:
31250 -529.225917236 0.000186445373 ( 0.00)
31251CI-ITERATION 2:
31252 -529.225958073 0.000003046487 ( 0.00)
31253CI-ITERATION 3:
31254 -529.225958718 0.000000033595 ( 0.00)
31255CI-ITERATION 4:
31256 -529.225958725 0.000000000218 ( 0.00)
31257 CI-PROBLEM SOLVED
31258 DENSITIES MADE
31259
31260 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
31261
31262BLOCK 1 MULT= 2 NROOTS= 1
31263ROOT 0: E= -529.2259587247 Eh
31264 0.97332 [ 0]: 22210000
31265 0.00897 [ 24]: 22012000
31266 0.00805 [ 70]: 21111100
31267 0.00438 [ 634]: 02210020
31268 0.00336 [ 148]: 20210200
31269
31270 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
31271
31272 E(CAS)= -529.225958725 Eh DE= 0.000000e+00
31273 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
31274 N(occ)= 1.99073 1.98284 1.97284 1.00000 0.02674 0.01553 0.00927 0.00205
31275 ||g|| = 7.329086e-04 Max(G)= 3.523335e-04 Rot=23,3
31276 --- Orbital Update [SuperCI(PT)]
31277 --- Canonicalize Internal Space
31278 --- Canonicalize External Space
31279 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000315733 Max(X)(18,13) = -0.000150006
31280 --- SFit(Active Orbitals)
31281
31282MACRO-ITERATION 2:
31283 --- Inactive Energy E0 = -516.90605947 Eh
31284CI-ITERATION 0:
31285 -529.220217834 0.026898356143 ( 0.00)
31286CI-ITERATION 1:
31287 -529.225917260 0.000186444735 ( 0.00)
31288CI-ITERATION 2:
31289 -529.225958096 0.000003046351 ( 0.00)
31290CI-ITERATION 3:
31291 -529.225958741 0.000000033593 ( 0.00)
31292CI-ITERATION 4:
31293 -529.225958748 0.000000000218 ( 0.00)
31294 CI-PROBLEM SOLVED
31295 DENSITIES MADE
31296 E(CAS)= -529.225958748 Eh DE= -2.347213e-08
31297 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
31298 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02674 0.01553 0.00927 0.00205
31299 ||g|| = 2.051502e-04 Max(G)= 5.360634e-05 Rot=21,16
31300 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
31301 --- FINALIZING ORBITALS ---
31302 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
31303 --- Forming Natural Orbitals
31304 --- Canonicalize Internal Space
31305 --- Canonicalize External Space
31306
31307MACRO-ITERATION 3:
31308 --- Inactive Energy E0 = -516.90605947 Eh
31309 --- All densities will be recomputed
31310CI-ITERATION 0:
31311 -529.220217833 0.026898377180 ( 0.00)
31312CI-ITERATION 1:
31313 -529.225917261 0.000186440933 ( 0.00)
31314CI-ITERATION 2:
31315 -529.225958096 0.000003046317 ( 0.00)
31316CI-ITERATION 3:
31317 -529.225958741 0.000000033592 ( 0.00)
31318CI-ITERATION 4:
31319 -529.225958748 0.000000000218 ( 0.00)
31320 CI-PROBLEM SOLVED
31321 DENSITIES MADE
31322 E(CAS)= -529.225958748 Eh DE= 9.094947e-13
31323 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
31324 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02674 0.01553 0.00927 0.00205
31325 ||g|| = 2.051502e-04 Max(G)= 5.360557e-05 Rot=21,16
31326--------------
31327CASSCF RESULTS
31328--------------
31329
31330Final CASSCF energy : -529.225958748 Eh -14400.9705 eV
31331
31332
31333---------------------------------------------
31334CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
31335---------------------------------------------
31336
31337ROOT 0: E= -529.2259587482 Eh
31338 0.97332 [ 0]: 22210000
31339 0.00897 [ 24]: 22012000
31340 0.00805 [ 70]: 21111100
31341 0.00438 [ 634]: 02210020
31342 0.00336 [ 148]: 20210200
31343
31344
31345--------------
31346DENSITY MATRIX
31347--------------
31348
31349 0 1 2 3 4 5
31350 0 1.990734 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
31351 1 -0.000000 1.982843 -0.000000 0.000000 0.000000 0.000000
31352 2 -0.000000 -0.000000 1.972846 0.000000 0.000000 0.000000
31353 3 -0.000000 0.000000 0.000000 1.000000 0.000000 0.000000
31354 4 -0.000000 0.000000 0.000000 0.000000 0.026736 -0.000000
31355 5 0.000000 0.000000 0.000000 0.000000 -0.000000 0.015526
31356 6 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
31357 7 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
31358 6 7
31359 0 -0.000000 -0.000000
31360 1 0.000000 0.000000
31361 2 0.000000 -0.000000
31362 3 0.000000 -0.000000
31363 4 0.000000 0.000000
31364 5 -0.000000 0.000000
31365 6 0.009267 -0.000000
31366 7 -0.000000 0.002049
31367Trace of the electron density: 7.000000
31368Extracting Spin-Density from 2-RDM (MULT=2) ... done
31369
31370-------------------
31371SPIN-DENSITY MATRIX
31372-------------------
31373
31374 0 1 2 3 4 5
31375 0 0.000193 0.000004 -0.000000 -0.000007 -0.000001 0.000239
31376 1 0.000004 -0.000003 -0.000000 0.000005 -0.000000 0.000044
31377 2 -0.000000 -0.000000 -0.000001 -0.000003 0.000038 -0.000000
31378 3 -0.000007 0.000005 -0.000003 0.999613 0.000005 0.000010
31379 4 -0.000001 -0.000000 0.000038 0.000005 0.000001 -0.000000
31380 5 0.000239 0.000044 -0.000000 0.000010 -0.000000 0.000003
31381 6 -0.014798 -0.000341 0.000001 -0.000003 0.000000 -0.000001
31382 7 -0.000010 0.000252 -0.000000 -0.000000 -0.000000 -0.000000
31383 6 7
31384 0 -0.014798 -0.000010
31385 1 -0.000341 0.000252
31386 2 0.000001 -0.000000
31387 3 -0.000003 -0.000000
31388 4 0.000000 -0.000000
31389 5 -0.000001 -0.000000
31390 6 0.000193 -0.000001
31391 7 -0.000001 0.000000
31392Trace of the spin density: 1.000000
31393
31394-----------------
31395ENERGY COMPONENTS
31396-----------------
31397
31398One electron energy : -1017.028592468 Eh -27674.7550 eV
31399Two electron energy : 341.600147349 Eh 9295.4126 eV
31400Nuclear repulsion energy : 146.202486370 Eh 3978.3719 eV
31401 ----------------
31402 -529.225958748
31403
31404Kinetic energy : 529.180245416 Eh 14399.7265 eV
31405Potential energy : -1058.406204164 Eh -28800.6970 eV
31406Virial ratio : -2.000086385
31407 ----------------
31408 -529.225958748
31409
31410Core energy : -516.906059474 Eh -14065.7290 eV
31411
31412
31413----------------------------
31414LOEWDIN REDUCED ACTIVE MOs
31415----------------------------
31416
31417 12 13 14 15 16 17
31418 -0.67134 -0.66489 -0.51658 -0.46546 -0.33584 -0.73850
31419 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
31420 -------- -------- -------- -------- -------- --------
31421 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
31422 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
31423 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
31424 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
31425 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
31426 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
31427 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
31428 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
31429 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
31430 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
31431 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
31432 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
31433 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
31434 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
31435 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
31436
31437 18 19 20 21 22 23
31438 -1.04735 -0.61310 -0.18106 0.52643 1.06257 0.80340
31439 1.98284 1.97285 1.00000 0.02674 0.01553 0.00927
31440 -------- -------- -------- -------- -------- --------
31441 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
31442 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
31443 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
31444 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
31445 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
31446 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
31447 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
31448 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
31449 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
31450 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
31451 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
31452 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
31453 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
31454 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
31455 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
31456 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
31457 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
31458
31459 24 25 26 27 28 29
31460 1.87555 0.05996 0.15987 0.22547 0.27502 0.29592
31461 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
31462 -------- -------- -------- -------- -------- --------
31463 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
31464 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
31465 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
31466 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
31467 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
31468 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
31469 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
31470 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
31471 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
31472 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
31473 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
31474 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
31475 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
31476 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
31477 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
31478 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
31479 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
31480 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
31481 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
31482 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
31483 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
31484 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
31485 4 O px 6.0 0.0 0.3 3.5 7.1 0.0
31486 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
31487 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
31488 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
31489
31490
31491-------------------------------------------------------------
31492 Forming the transition density ... done in 0.000399 sec
31493-------------------------------------------------------------
31494
31495
31496
31497==========================================
31498CASSCF UV, CD spectra and dipole moments
31499==========================================
31500-------------------
31501ABSORPTION SPECTRUM
31502-------------------
31503
31504Center of mass = ( 0.0000, -0.0000, -0.0000)
31505Nuclear contribution to the dipole moment = -1.798484, -1.049176, 0.000034 au
31506
31507Calculating the Dipole integrals ... done
31508Transforming integrals ... done
31509Calculating the Linear Momentum integrals ... done
31510Transforming integrals ... done
31511Calculating the Angular Momentum integrals ... done
31512Transforming integrals ... done
31513
31514------------------------------------------------------------------------------
31515 DIPOLE MOMENTS
31516------------------------------------------------------------------------------
31517 Root Block TX TY TZ |T|
31518 (Debye) (Debye) (Debye) (Debye)
31519------------------------------------------------------------------------------
31520 0 0 -0.10020 -0.05667 -0.00005 0.11512
31521
31522--------------
31523CASSCF TIMINGS
31524--------------
31525
31526Total time ... 12.9 sec
31527Sum of individual times ... 12.7 sec ( 98.8%)
31528
31529Calculation of AO operators
31530 F(Core) operator ... 2.6 sec ( 19.9%)
31531 G(Act) operator ... 2.5 sec ( 19.7%)
31532 J(AO) operators ... 0.0 sec ( 0.0%)
31533Calculation of MO transformed quantities
31534 J(MO) operators ... 7.3 sec ( 57.0%)
31535 (pq|rs) integrals ... 0.0 sec ( 0.0%)
31536 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
31537Configuration interaction steps
31538 CI-setup phase ... 0.0 sec ( 0.1%)
31539 CI-solution phase ... 0.3 sec ( 2.0%)
31540 Generation of densities ... 0.0 sec ( 0.1%)
31541Orbital improvement steps
31542 Orbital gradient ... 0.0 sec ( 0.0%)
31543 O(1) converger ... 0.0 sec ( 0.0%)
31544Properties ... 0.0 sec ( 0.0%)
31545 SOC integral calculation ... 0.0 sec ( 0.0%)
31546 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
31547 SOC RMEs ... 0.0 sec ( 0.0%)
31548
31549Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
31550
31551------------------------- --------------------
31552FINAL SINGLE POINT ENERGY -529.225958748203
31553------------------------- --------------------
31554
31555
31556
31557 ************************************************************
31558 * Program running with 4 parallel MPI-processes *
31559 * working on a common directory *
31560 ************************************************************
31561------------------------------------------------------------------------------
31562 ORCA SCF GRADIENT CALCULATION
31563------------------------------------------------------------------------------
31564
31565Gradient of the Hartree-Fock SCF energy:
31566Hartree-Fock type ... CASSCF
31567Number of electrons in CAS ... 7
31568Number of orbitals in CAS ... 8
31569File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
31570Number of operators ... 1
31571Number of atoms ... 6
31572Basis set dimensions ... 159
31573Integral neglect threshold ... 1.0e-13
31574Integral primitive cutoff ... 1.0e-14
31575SHARK Integral package ... ON
31576
31577Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
31578HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
31579Two-Electron gradient (SHARK) ... done ( 6.4 sec)
31580
31581------------------
31582CARTESIAN GRADIENT
31583------------------
31584
31585 1 C : 0.000005850 0.000028084 0.000005155
31586 2 C : -0.000032776 -0.000017211 0.000018086
31587 3 C : 0.000045514 -0.000003908 -0.000019404
31588 4 P : -0.000018483 0.000003684 -0.000001421
31589 5 O : -0.000000106 -0.000010648 -0.000002416
31590 6 - : 0.000000000 0.000000000 0.000000000
31591
31592Difference to translation invariance:
31593 : -0.0000000000 0.0000000000 0.0000000000
31594
31595Difference to rotation invariance:
31596 : -0.0000279397 0.0000478506 -0.0000042177
31597
31598Norm of the cartesian gradient ... 0.0000740729
31599RMS gradient ... 0.0000174592
31600MAX gradient ... 0.0000455140
31601
31602-------
31603TIMINGS
31604-------
31605
31606Total SCF gradient time ... 6.527 sec
31607
31608One electron gradient .... 0.021 sec ( 0.3%)
31609Two electron gradient .... 6.406 sec ( 98.1%)
31610
31611Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
31612------------------------------------------------------------------------------
31613 ORCA GEOMETRY RELAXATION STEP
31614------------------------------------------------------------------------------
31615
31616Reading the OPT-File ....done
31617Number of atoms .... 6
31618Number of degrees of freedom .... 18
31619Current Energy .... -529.225958748 Eh
31620Current gradient norm .... 0.000074073 Eh/bohr
31621# of structures/gradients available .... 37
31622# of structures/gradients to be used .... 10
31623First structure used .... 27
31624Maximum allowed component of the step .... 0.300
31625Making redundant internal coordinates ... done
31626Evaluating the coordinates ... done
31627Calculating the B-matrix .... done
31628Evaluating the initial hessian ... done
31629Transforming the gradients ....done
31630Building the approximate hessian ....(BFGS)done
31631Eigenvalues of the approximate hessian:
31632 -82.835802 0.174071 0.638126 1.376818 3.818810 5.564263
31633 7.140769 7.914134 9.667402 13.285173 25.728863 33.956087
31634 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
31635
31636computing the step ....done
31637
31638The length of the step is .... 0.000090
31639Storing new coordinates ....done
31640The predicted energy change is .... -0.000000001
31641Previously predicted energy change .... -0.000000002
31642Actually observed energy change .... -0.000000016
31643Ratio of predicted to observed change .... 7.405767313
31644
31645 .--------------------.
31646 ----------------------|Geometry convergence|-------------------------
31647 Item value Tolerance Converged
31648 ---------------------------------------------------------------------
31649 Energy change -0.0000000163 0.0000000100 NO
31650 RMS gradient 0.0000174592 0.0000080000 NO
31651 MAX gradient 0.0000455140 0.0000300000 NO
31652 RMS step 0.0000211788 0.0001000000 YES
31653 MAX step 0.0000390735 0.0002000000 YES
31654 -------------------------------------------------------------------------
31655
31656The optimization has not yet converged - more geometry cycles are needed
31657
31658
31659 *************************************************************
31660 * GEOMETRY OPTIMIZATION CYCLE 38 *
31661 *************************************************************
31662---------------------------------
31663CARTESIAN COORDINATES (ANGSTROEM)
31664---------------------------------
31665 C -1.630422 -0.950844 -0.000002
31666 C -0.524247 -0.307389 0.000053
31667 C 0.565035 0.328873 0.000075
31668 P 1.969532 1.148946 -0.000047
31669 O -2.619568 -1.526743 -0.000043
31670 - 0.001397 -0.037384 -0.006527
31671
31672----------------------------
31673CARTESIAN COORDINATES (A.U.)
31674----------------------------
31675 NO LB ZA FRAG MASS X Y Z
31676 0 C 6.0000 0 12.011 -3.081052 -1.796835 -0.000004
31677 1 C 6.0000 0 12.011 -0.990683 -0.580881 0.000100
31678 2 C 6.0000 0 12.011 1.067761 0.621479 0.000142
31679 3 P 15.0000 0 30.974 3.721876 2.171194 -0.000089
31680 4 O 8.0000 0 15.999 -4.950266 -2.885126 -0.000082
31681 5 - 0.0000 0 0.000 0.002640 -0.070646 -0.012334
31682
31683--------------------------------
31684INTERNAL COORDINATES (ANGSTROEM)
31685--------------------------------
31686 C 0 0 0 0.000000000000 0.00000000 0.00000000
31687 C 1 0 0 1.279710873431 0.00000000 0.00000000
31688 C 2 1 0 1.261492106121 179.89659336 0.00000000
31689 P 3 2 1 1.626386705438 179.98916863 210.41232003
31690 O 1 2 3 1.144582285139 179.97753337 180.15529745
31691 - 2 1 5 0.590971124480 176.93413720 13.00217564
31692
31693---------------------------
31694INTERNAL COORDINATES (A.U.)
31695---------------------------
31696 C 0 0 0 0.000000000000 0.00000000 0.00000000
31697 C 1 0 0 2.418303081385 0.00000000 0.00000000
31698 C 2 1 0 2.383874600672 179.89659336 0.00000000
31699 P 3 2 1 3.073425461129 179.98916863 210.41232003
31700 O 1 2 3 2.162947056651 179.97753337 180.15529745
31701 - 2 1 5 1.116773578323 176.93413720 13.00217564
31702
31703
31704
31705 ************************************************************
31706 * Program running with 4 parallel MPI-processes *
31707 * working on a common directory *
31708 ************************************************************
31709------------------------------------------------------------------------------
31710 ___
31711 / \ - P O W E R E D B Y -
31712 / \
31713 | | | _ _ __ _____ __ __
31714 | | | | | | | / \ | _ \ | | / |
31715 \ \/ | | | | / \ | | | | | | / /
31716 / \ \ | |__| | / /\ \ | |_| | | |/ /
31717 | | | | __ | / /__\ \ | / | \
31718 | | | | | | | | __ | | \ | |\ \
31719 \ / | | | | | | | | | |\ \ | | \ \
31720 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
31721
31722 - O R C A' S B I G F R I E N D -
31723 &
31724 - I N T E G R A L F E E D E R -
31725
31726 v1 FN, 2020, v2 2021
31727------------------------------------------------------------------------------
31728
31729
31730Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
31731----------------------
31732SHARK INTEGRAL PACKAGE
31733----------------------
31734
31735Number of atoms ... 6
31736Number of basis functions ... 208
31737Number of shells ... 92
31738Maximum angular momentum ... 3
31739Integral batch strategy ... SHARK/LIBINT Hybrid
31740RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
31741Printlevel ... 1
31742Contraction scheme used ... PARTIAL GENERAL contraction
31743Coulomb Range Separation ... NOT USED
31744Exchange Range Separation ... NOT USED
31745Finite Nucleus Model ... NOT USED
31746Auxiliary Coulomb fitting basis ... NOT available
31747Auxiliary J/K fitting basis ... NOT available
31748Auxiliary Correlation fitting basis ... NOT available
31749Auxiliary 'external' fitting basis ... NOT available
31750Integral threshold ... 1.000000e-13
31751Primitive cut-off ... 1.000000e-14
31752Primitive pair pre-selection threshold ... 1.000000e-14
31753
31754Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
31755Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
31756Organizing shell pair data ... done ( 0.0 sec)
31757Shell pair information
31758Total number of shell pairs ... 4278
31759Shell pairs after pre-screening ... 3158
31760Total number of primitive shell pairs ... 5062
31761Primitive shell pairs kept ... 3651
31762 la=0 lb=0: 888 shell pairs
31763 la=1 lb=0: 893 shell pairs
31764 la=1 lb=1: 207 shell pairs
31765 la=2 lb=0: 507 shell pairs
31766 la=2 lb=1: 207 shell pairs
31767 la=2 lb=2: 62 shell pairs
31768 la=3 lb=0: 233 shell pairs
31769 la=3 lb=1: 93 shell pairs
31770 la=3 lb=2: 53 shell pairs
31771 la=3 lb=3: 15 shell pairs
31772
31773Calculating one electron integrals ... done ( 0.0 sec)
31774Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.202031666681 Eh
31775
31776SHARK setup successfully completed in 0.2 seconds
31777
31778Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
31779
31780
31781 ************************************************************
31782 * Program running with 4 parallel MPI-processes *
31783 * working on a common directory *
31784 ************************************************************
31785
31786Diagonalization of the overlap matrix:
31787Smallest eigenvalue ... 1.783e-05
31788Time for diagonalization ... 0.004 sec
31789Threshold for overlap eigenvalues ... 1.000e-08
31790Number of eigenvalues below threshold ... 0
31791Time for construction of square roots ... 0.002 sec
31792Total time needed ... 0.006 sec
31793
31794
31795
31796 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
31797
31798
31799
31800 ************************************************************
31801 * Program running with 4 parallel MPI-processes *
31802 * working on a common directory *
31803 ************************************************************
31804-------------------------------------------------------------------------------
31805 ORCA-CASSCF
31806-------------------------------------------------------------------------------
31807
31808Setting up the integral package ... done
31809Building the CAS space ... done (1016 configurations for Mult=2)
31810----------------
31811GENERAL CI SETUP
31812----------------
31813
31814Checking configurations ... done
31815Determining NSOMO,NDOMO and NVMO ... done
31816Building up the tree ... done
31817Building N-1 electron tree ... done
31818Building RI configuration space ... done
31819Analyzing the RI configuration space ... done
31820Determining NDOMO,NSOMO,NVMO for RI space ... done
31821Determination of address arrays ... done
31822Looking for max. no of open shells ... done
31823Setting up coupling coefficient container ... Memory for address arrays ... done
31824Make address arrays ... done
31825Memory for buffers ... done
31826Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
31827Trivial cases - DOMO's ... done ( 0.0 MB)
31828Number of open shells ... 1
31829domo->virtual excitations ... done ( 0.0 MB)
31830domo->somo excitations ... done ( 0.0 MB)
31831somo->virtual excitations ... done ( 0.0 MB)
31832somo->somo excitations ... done ( 0.0 MB)
31833Number of open shells ... 3
31834domo->virtual excitations ... done ( 0.0 MB)
31835domo->somo excitations ... done ( 0.0 MB)
31836somo->virtual excitations ... done ( 0.0 MB)
31837somo->somo excitations ... done ( 0.0 MB)
31838Number of open shells ... 5
31839domo->virtual excitations ... done ( 0.0 MB)
31840domo->somo excitations ... done ( 0.0 MB)
31841somo->virtual excitations ... done ( 0.0 MB)
31842somo->somo excitations ... done ( 0.0 MB)
31843Number of open shells ... 7
31844domo->virtual excitations ... done ( 0.1 MB)
31845domo->somo excitations ... done ( 0.1 MB)
31846somo->virtual excitations ... done ( 0.1 MB)
31847somo->somo excitations ... done ( 0.1 MB)
31848Coupling container construction done
31849done
31850Now recording sub-block dimensions ... done
31851Memory used for TGeneralCI arrays = 0.7 MB
31852 Original space = 0.0
31853 RI space = 0.0
31854 Address arrays = 0.1
31855 Coupling coeffs = 0.5
31856Multiplicity ... 2
31857# of electrons ... 7
31858# of orbitals ... 8
31859# of roots requested ... 1
31860Configuration space:
31861# of configurations ... 1016
31862# of CSF's ... 2352
31863# of rejected configurations ... 0
31864Min. # of SOMOs ... 1
31865Max. # of SOMOs ... 7
31866Max. # of DOMOs ... 3
31867Max. # of VMOs ... 4
31868RI Configuration space:
31869# of configurations ... 1016
31870# of CSF's ... 2352
31871# of rejected configurations ... 0
31872Min. # of SOMOs ... 0
31873Max. # of SOMOs ... 7
31874Max. # of DOMOs ... 3
31875Max. # of VMOs ... 4
31876(N-1) Electron Configuration space:
31877# of configurations ... 784
31878CSF dimensions:
31879 1 SOMOs give 1 CSFs
31880 3 SOMOs give 2 CSFs
31881 5 SOMOs give 5 CSFs
31882 7 SOMOs give 14 CSFs
31883
31884
31885SYSTEM-SPECIFIC SETTINGS:
31886Number of active electrons ... 7
31887Number of active orbitals ... 8
31888Total number of electrons ... 41
31889Total number of orbitals ... 159
31890
31891Determined orbital ranges:
31892 Internal 0 - 16 ( 17 orbitals)
31893 Active 17 - 24 ( 8 orbitals)
31894 External 25 - 158 ( 134 orbitals)
31895Number of rotation parameters ... 3486
31896
31897CI-STEP:
31898CI strategy ... General CI
31899Number of multiplicity blocks ... 1
31900BLOCK 1 WEIGHT= 1.0000
31901 Multiplicity ... 2
31902 #(Configurations) ... 1016
31903 #(CSFs) ... 2352
31904 #(Roots) ... 1
31905 ROOT=0 WEIGHT= 1.000000
31906
31907 PrintLevel ... 1
31908 N(GuessMat) ... 512
31909 MaxDim(CI) ... 10
31910 MaxIter(CI) ... 64
31911 Energy Tolerance CI ... 1.00e-08
31912 Residual Tolerance CI ... 1.00e-08
31913 Shift(CI) ... 1.00e-04
31914
31915INTEGRAL-TRANSFORMATION-STEP:
31916 Algorithm ... EXACT
31917
31918ORBITAL-IMPROVEMENT-STEP:
31919 Algorithm ... SuperCI(PT)
31920 Default Parametrization ... CAYLEY
31921 Act-Act rotations ... depends on algorithm used
31922
31923 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
31924 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
31925
31926 MaxRot ... 2.00e-01
31927 Max. no of vectors (DIIS) ... 15
31928 DThresh (cut-off) metric ... 1.00e-06
31929 Switch step at gradient ... 3.00e-02
31930 Switch step at iteration ... 50
31931 Switch step to ... SuperCI(PT)
31932
31933SCF-SETTINGS:
31934 Incremental ... on
31935 RIJCOSX approximation ... off
31936 RI-JK approximation ... off
31937 AO integral handling ... DIRECT
31938 Integral Neglect Thresh ... 1.00e-13
31939 Primitive cutoff TCut ... 1.00e-14
31940 Energy convergence tolerance ... 1.00e-07
31941 Orbital gradient convergence ... 1.00e-05
31942 Max. number of iterations ... 75
31943
31944
31945FINAL ORBITALS:
31946 Active Orbitals ... natural
31947 Internal Orbitals ... canonical
31948 External Orbitals ... canonical
31949
31950------------------
31951CAS-SCF ITERATIONS
31952------------------
31953
31954
31955MACRO-ITERATION 1:
31956 --- Inactive Energy E0 = -516.90607418 Eh
31957CI-ITERATION 0:
31958 -529.220217793 0.026898500564 ( 0.00)
31959CI-ITERATION 1:
31960 -529.225917248 0.000186445680 ( 0.00)
31961CI-ITERATION 2:
31962 -529.225958084 0.000003046456 ( 0.00)
31963CI-ITERATION 3:
31964 -529.225958729 0.000000033594 ( 0.00)
31965CI-ITERATION 4:
31966 -529.225958736 0.000000000218 ( 0.00)
31967 CI-PROBLEM SOLVED
31968 DENSITIES MADE
31969
31970 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
31971
31972BLOCK 1 MULT= 2 NROOTS= 1
31973ROOT 0: E= -529.2259587359 Eh
31974 0.97332 [ 0]: 22210000
31975 0.00897 [ 24]: 22012000
31976 0.00805 [ 70]: 21111100
31977 0.00438 [ 634]: 02210020
31978 0.00336 [ 148]: 20210200
31979
31980 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
31981
31982 E(CAS)= -529.225958736 Eh DE= 0.000000e+00
31983 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
31984 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02674 0.01553 0.00927 0.00205
31985 ||g|| = 7.408498e-04 Max(G)= -3.586612e-04 Rot=23,3
31986 --- Orbital Update [SuperCI(PT)]
31987 --- Canonicalize Internal Space
31988 --- Canonicalize External Space
31989 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000343022 Max(X)(18,13) = -0.000164431
31990 --- SFit(Active Orbitals)
31991
31992MACRO-ITERATION 2:
31993 --- Inactive Energy E0 = -516.90610158 Eh
31994CI-ITERATION 0:
31995 -529.220217844 0.026898466519 ( 0.00)
31996CI-ITERATION 1:
31997 -529.225917274 0.000186445503 ( 0.00)
31998CI-ITERATION 2:
31999 -529.225958109 0.000003046346 ( 0.00)
32000CI-ITERATION 3:
32001 -529.225958754 0.000000033592 ( 0.00)
32002CI-ITERATION 4:
32003 -529.225958761 0.000000000218 ( 0.00)
32004 CI-PROBLEM SOLVED
32005 DENSITIES MADE
32006 E(CAS)= -529.225958761 Eh DE= -2.553395e-08
32007 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
32008 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
32009 ||g|| = 2.464107e-04 Max(G)= -7.010915e-05 Rot=149,14
32010 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
32011 --- FINALIZING ORBITALS ---
32012 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
32013 --- Forming Natural Orbitals
32014 --- Canonicalize Internal Space
32015 --- Canonicalize External Space
32016
32017MACRO-ITERATION 3:
32018 --- Inactive Energy E0 = -516.90610158 Eh
32019 --- All densities will be recomputed
32020CI-ITERATION 0:
32021 -529.220217842 0.026898490338 ( 0.00)
32022CI-ITERATION 1:
32023 -529.225917274 0.000186442152 ( 0.00)
32024CI-ITERATION 2:
32025 -529.225958109 0.000003046317 ( 0.00)
32026CI-ITERATION 3:
32027 -529.225958754 0.000000033592 ( 0.00)
32028CI-ITERATION 4:
32029 -529.225958761 0.000000000218 ( 0.00)
32030 CI-PROBLEM SOLVED
32031 DENSITIES MADE
32032 E(CAS)= -529.225958761 Eh DE= -1.705303e-12
32033 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
32034 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
32035 ||g|| = 2.464107e-04 Max(G)= -7.010980e-05 Rot=149,14
32036--------------
32037CASSCF RESULTS
32038--------------
32039
32040Final CASSCF energy : -529.225958761 Eh -14400.9705 eV
32041
32042
32043---------------------------------------------
32044CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
32045---------------------------------------------
32046
32047ROOT 0: E= -529.2259587615 Eh
32048 0.97332 [ 0]: 22210000
32049 0.00897 [ 24]: 22012000
32050 0.00805 [ 70]: 21111100
32051 0.00438 [ 634]: 02210020
32052 0.00336 [ 148]: 20210200
32053
32054
32055--------------
32056DENSITY MATRIX
32057--------------
32058
32059 0 1 2 3 4 5
32060 0 1.990733 -0.000000 0.000000 -0.000000 -0.000000 0.000000
32061 1 -0.000000 1.982843 0.000000 0.000000 0.000000 0.000000
32062 2 0.000000 0.000000 1.972847 -0.000000 -0.000000 -0.000000
32063 3 -0.000000 0.000000 -0.000000 1.000000 0.000000 0.000000
32064 4 -0.000000 0.000000 -0.000000 0.000000 0.026735 -0.000000
32065 5 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.015526
32066 6 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000
32067 7 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
32068 6 7
32069 0 -0.000000 -0.000000
32070 1 -0.000000 -0.000000
32071 2 0.000000 0.000000
32072 3 -0.000000 0.000000
32073 4 -0.000000 0.000000
32074 5 0.000000 0.000000
32075 6 0.009267 0.000000
32076 7 0.000000 0.002049
32077Trace of the electron density: 7.000000
32078Extracting Spin-Density from 2-RDM (MULT=2) ... done
32079
32080-------------------
32081SPIN-DENSITY MATRIX
32082-------------------
32083
32084 0 1 2 3 4 5
32085 0 0.000193 0.000004 0.000000 -0.000007 -0.000001 0.000239
32086 1 0.000004 -0.000003 0.000000 0.000005 -0.000000 0.000044
32087 2 0.000000 0.000000 -0.000001 0.000003 -0.000039 0.000000
32088 3 -0.000007 0.000005 0.000003 0.999613 0.000006 0.000011
32089 4 -0.000001 -0.000000 -0.000039 0.000006 0.000001 0.000000
32090 5 0.000239 0.000044 0.000000 0.000011 0.000000 0.000003
32091 6 0.014799 0.000341 0.000001 0.000003 -0.000000 0.000001
32092 7 -0.000010 0.000252 0.000000 -0.000000 -0.000000 -0.000000
32093 6 7
32094 0 0.014799 -0.000010
32095 1 0.000341 0.000252
32096 2 0.000001 0.000000
32097 3 0.000003 -0.000000
32098 4 -0.000000 -0.000000
32099 5 0.000001 -0.000000
32100 6 0.000193 0.000001
32101 7 0.000001 0.000000
32102Trace of the spin density: 1.000000
32103
32104-----------------
32105ENERGY COMPONENTS
32106-----------------
32107
32108One electron energy : -1017.027654175 Eh -27674.7294 eV
32109Two electron energy : 341.599663747 Eh 9295.3994 eV
32110Nuclear repulsion energy : 146.202031667 Eh 3978.3595 eV
32111 ----------------
32112 -529.225958761
32113
32114Kinetic energy : 529.180223226 Eh 14399.7259 eV
32115Potential energy : -1058.406181988 Eh -28800.6964 eV
32116Virial ratio : -2.000086427
32117 ----------------
32118 -529.225958761
32119
32120Core energy : -516.906101582 Eh -14065.7301 eV
32121
32122
32123----------------------------
32124LOEWDIN REDUCED ACTIVE MOs
32125----------------------------
32126
32127 12 13 14 15 16 17
32128 -0.67133 -0.66489 -0.51659 -0.46546 -0.33584 -0.73849
32129 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
32130 -------- -------- -------- -------- -------- --------
32131 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
32132 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
32133 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
32134 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
32135 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
32136 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
32137 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
32138 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
32139 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
32140 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
32141 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
32142 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
32143 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
32144 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
32145 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
32146
32147 18 19 20 21 22 23
32148 -1.04736 -0.61310 -0.18106 0.52645 1.06258 0.80338
32149 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
32150 -------- -------- -------- -------- -------- --------
32151 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
32152 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
32153 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
32154 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
32155 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
32156 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
32157 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
32158 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
32159 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
32160 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
32161 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
32162 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
32163 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
32164 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
32165 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
32166 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
32167 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
32168
32169 24 25 26 27 28 29
32170 1.87556 0.05996 0.15987 0.22547 0.27502 0.29592
32171 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
32172 -------- -------- -------- -------- -------- --------
32173 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
32174 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
32175 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
32176 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
32177 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
32178 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
32179 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
32180 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
32181 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
32182 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
32183 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
32184 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
32185 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
32186 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
32187 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
32188 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
32189 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
32190 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
32191 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
32192 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
32193 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
32194 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
32195 4 O px 6.0 0.0 0.3 3.5 7.1 0.0
32196 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
32197 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
32198 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
32199
32200
32201-------------------------------------------------------------
32202 Forming the transition density ... done in 0.000389 sec
32203-------------------------------------------------------------
32204
32205
32206
32207==========================================
32208CASSCF UV, CD spectra and dipole moments
32209==========================================
32210-------------------
32211ABSORPTION SPECTRUM
32212-------------------
32213
32214Center of mass = ( 0.0000, -0.0000, -0.0000)
32215Nuclear contribution to the dipole moment = -1.798499, -1.049171, 0.000035 au
32216
32217Calculating the Dipole integrals ... done
32218Transforming integrals ... done
32219Calculating the Linear Momentum integrals ... done
32220Transforming integrals ... done
32221Calculating the Angular Momentum integrals ... done
32222Transforming integrals ... done
32223
32224------------------------------------------------------------------------------
32225 DIPOLE MOMENTS
32226------------------------------------------------------------------------------
32227 Root Block TX TY TZ |T|
32228 (Debye) (Debye) (Debye) (Debye)
32229------------------------------------------------------------------------------
32230 0 0 -0.10022 -0.05680 -0.00008 0.11520
32231
32232--------------
32233CASSCF TIMINGS
32234--------------
32235
32236Total time ... 12.9 sec
32237Sum of individual times ... 12.7 sec ( 98.7%)
32238
32239Calculation of AO operators
32240 F(Core) operator ... 2.6 sec ( 19.8%)
32241 G(Act) operator ... 2.5 sec ( 19.7%)
32242 J(AO) operators ... 0.0 sec ( 0.0%)
32243Calculation of MO transformed quantities
32244 J(MO) operators ... 7.4 sec ( 57.1%)
32245 (pq|rs) integrals ... 0.0 sec ( 0.0%)
32246 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
32247Configuration interaction steps
32248 CI-setup phase ... 0.0 sec ( 0.1%)
32249 CI-solution phase ... 0.3 sec ( 2.1%)
32250 Generation of densities ... 0.0 sec ( 0.1%)
32251Orbital improvement steps
32252 Orbital gradient ... 0.0 sec ( 0.0%)
32253 O(1) converger ... 0.0 sec ( 0.0%)
32254Properties ... 0.0 sec ( 0.0%)
32255 SOC integral calculation ... 0.0 sec ( 0.0%)
32256 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
32257 SOC RMEs ... 0.0 sec ( 0.0%)
32258
32259Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
32260
32261------------------------- --------------------
32262FINAL SINGLE POINT ENERGY -529.225958761468
32263------------------------- --------------------
32264
32265
32266
32267 ************************************************************
32268 * Program running with 4 parallel MPI-processes *
32269 * working on a common directory *
32270 ************************************************************
32271------------------------------------------------------------------------------
32272 ORCA SCF GRADIENT CALCULATION
32273------------------------------------------------------------------------------
32274
32275Gradient of the Hartree-Fock SCF energy:
32276Hartree-Fock type ... CASSCF
32277Number of electrons in CAS ... 7
32278Number of orbitals in CAS ... 8
32279File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
32280Number of operators ... 1
32281Number of atoms ... 6
32282Basis set dimensions ... 159
32283Integral neglect threshold ... 1.0e-13
32284Integral primitive cutoff ... 1.0e-14
32285SHARK Integral package ... ON
32286
32287Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
32288HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
32289Two-Electron gradient (SHARK) ... done ( 6.4 sec)
32290
32291------------------
32292CARTESIAN GRADIENT
32293------------------
32294
32295 1 C : 0.000012806 0.000019845 -0.000007892
32296 2 C : -0.000052427 -0.000009670 0.000010758
32297 3 C : 0.000019903 -0.000009103 -0.000004798
32298 4 P : 0.000011114 0.000001460 -0.000000519
32299 5 O : 0.000008604 -0.000002532 0.000002452
32300 6 - : 0.000000000 0.000000000 0.000000000
32301
32302Difference to translation invariance:
32303 : -0.0000000000 -0.0000000000 0.0000000000
32304
32305Difference to rotation invariance:
32306 : -0.0000032501 0.0000055322 -0.0000624388
32307
32308Norm of the cartesian gradient ... 0.0000655162
32309RMS gradient ... 0.0000154423
32310MAX gradient ... 0.0000524273
32311
32312-------
32313TIMINGS
32314-------
32315
32316Total SCF gradient time ... 6.505 sec
32317
32318One electron gradient .... 0.018 sec ( 0.3%)
32319Two electron gradient .... 6.390 sec ( 98.2%)
32320
32321Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
32322------------------------------------------------------------------------------
32323 ORCA GEOMETRY RELAXATION STEP
32324------------------------------------------------------------------------------
32325
32326Reading the OPT-File ....done
32327Number of atoms .... 6
32328Number of degrees of freedom .... 18
32329Current Energy .... -529.225958761 Eh
32330Current gradient norm .... 0.000065516 Eh/bohr
32331# of structures/gradients available .... 38
32332# of structures/gradients to be used .... 10
32333First structure used .... 28
32334Maximum allowed component of the step .... 0.300
32335Making redundant internal coordinates ... done
32336Evaluating the coordinates ... done
32337Calculating the B-matrix .... done
32338Evaluating the initial hessian ... done
32339Transforming the gradients ....done
32340Building the approximate hessian ....(BFGS)done
32341Eigenvalues of the approximate hessian:
32342 -82.170816 0.254437 0.584588 1.405205 3.409323 5.065746
32343 7.162633 7.992731 10.316697 13.325530 26.955049 33.880977
32344 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
32345
32346computing the step ....done
32347
32348The length of the step is .... 0.000029
32349Storing new coordinates ....done
32350The predicted energy change is .... -0.000000000
32351Previously predicted energy change .... -0.000000001
32352Actually observed energy change .... -0.000000013
32353Ratio of predicted to observed change .... 9.508946398
32354
32355 .--------------------.
32356 ----------------------|Geometry convergence|-------------------------
32357 Item value Tolerance Converged
32358 ---------------------------------------------------------------------
32359 Energy change -0.0000000133 0.0000000100 NO
32360 RMS gradient 0.0000154423 0.0000080000 NO
32361 MAX gradient 0.0000524273 0.0000300000 NO
32362 RMS step 0.0000068402 0.0001000000 YES
32363 MAX step 0.0000152009 0.0002000000 YES
32364 -------------------------------------------------------------------------
32365
32366The optimization has not yet converged - more geometry cycles are needed
32367
32368
32369 *************************************************************
32370 * GEOMETRY OPTIMIZATION CYCLE 39 *
32371 *************************************************************
32372---------------------------------
32373CARTESIAN COORDINATES (ANGSTROEM)
32374---------------------------------
32375 C -1.630421 -0.950852 -0.000003
32376 C -0.524240 -0.307392 0.000053
32377 C 0.565035 0.328872 0.000077
32378 P 1.969532 1.148950 -0.000048
32379 O -2.619576 -1.526738 -0.000043
32380 - 0.001400 -0.037387 -0.006526
32381
32382----------------------------
32383CARTESIAN COORDINATES (A.U.)
32384----------------------------
32385 NO LB ZA FRAG MASS X Y Z
32386 0 C 6.0000 0 12.011 -3.081050 -1.796851 -0.000005
32387 1 C 6.0000 0 12.011 -0.990670 -0.580887 0.000100
32388 2 C 6.0000 0 12.011 1.067761 0.621477 0.000145
32389 3 P 15.0000 0 30.974 3.721877 2.171201 -0.000090
32390 4 O 8.0000 0 15.999 -4.950281 -2.885117 -0.000082
32391 5 - 0.0000 0 0.000 0.002645 -0.070650 -0.012333
32392
32393--------------------------------
32394INTERNAL COORDINATES (ANGSTROEM)
32395--------------------------------
32396 C 0 0 0 0.000000000000 0.00000000 0.00000000
32397 C 1 0 0 1.279717756354 0.00000000 0.00000000
32398 C 2 1 0 1.261488044015 179.89643959 0.00000000
32399 P 3 2 1 1.626389212583 179.98905411 210.69885872
32400 O 1 2 3 1.144583214772 179.97839475 180.38495424
32401 - 2 1 5 0.590968531050 176.93428642 13.22452954
32402
32403---------------------------
32404INTERNAL COORDINATES (A.U.)
32405---------------------------
32406 C 0 0 0 0.000000000000 0.00000000 0.00000000
32407 C 1 0 0 2.418316088225 0.00000000 0.00000000
32408 C 2 1 0 2.383866924404 179.89643959 0.00000000
32409 P 3 2 1 3.073430198946 179.98905411 210.69885872
32410 O 1 2 3 2.162948813403 179.97839475 180.38495424
32411 - 2 1 5 1.116768677450 176.93428642 13.22452954
32412
32413
32414
32415 ************************************************************
32416 * Program running with 4 parallel MPI-processes *
32417 * working on a common directory *
32418 ************************************************************
32419------------------------------------------------------------------------------
32420 ___
32421 / \ - P O W E R E D B Y -
32422 / \
32423 | | | _ _ __ _____ __ __
32424 | | | | | | | / \ | _ \ | | / |
32425 \ \/ | | | | / \ | | | | | | / /
32426 / \ \ | |__| | / /\ \ | |_| | | |/ /
32427 | | | | __ | / /__\ \ | / | \
32428 | | | | | | | | __ | | \ | |\ \
32429 \ / | | | | | | | | | |\ \ | | \ \
32430 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
32431
32432 - O R C A' S B I G F R I E N D -
32433 &
32434 - I N T E G R A L F E E D E R -
32435
32436 v1 FN, 2020, v2 2021
32437------------------------------------------------------------------------------
32438
32439
32440Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
32441----------------------
32442SHARK INTEGRAL PACKAGE
32443----------------------
32444
32445Number of atoms ... 6
32446Number of basis functions ... 208
32447Number of shells ... 92
32448Maximum angular momentum ... 3
32449Integral batch strategy ... SHARK/LIBINT Hybrid
32450RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
32451Printlevel ... 1
32452Contraction scheme used ... PARTIAL GENERAL contraction
32453Coulomb Range Separation ... NOT USED
32454Exchange Range Separation ... NOT USED
32455Finite Nucleus Model ... NOT USED
32456Auxiliary Coulomb fitting basis ... NOT available
32457Auxiliary J/K fitting basis ... NOT available
32458Auxiliary Correlation fitting basis ... NOT available
32459Auxiliary 'external' fitting basis ... NOT available
32460Integral threshold ... 1.000000e-13
32461Primitive cut-off ... 1.000000e-14
32462Primitive pair pre-selection threshold ... 1.000000e-14
32463
32464Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
32465Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
32466Organizing shell pair data ... done ( 0.0 sec)
32467Shell pair information
32468Total number of shell pairs ... 4278
32469Shell pairs after pre-screening ... 3158
32470Total number of primitive shell pairs ... 5062
32471Primitive shell pairs kept ... 3651
32472 la=0 lb=0: 888 shell pairs
32473 la=1 lb=0: 893 shell pairs
32474 la=1 lb=1: 207 shell pairs
32475 la=2 lb=0: 507 shell pairs
32476 la=2 lb=1: 207 shell pairs
32477 la=2 lb=2: 62 shell pairs
32478 la=3 lb=0: 233 shell pairs
32479 la=3 lb=1: 93 shell pairs
32480 la=3 lb=2: 53 shell pairs
32481 la=3 lb=3: 15 shell pairs
32482
32483Calculating one electron integrals ... done ( 0.0 sec)
32484Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201868209923 Eh
32485
32486SHARK setup successfully completed in 0.2 seconds
32487
32488Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
32489
32490
32491 ************************************************************
32492 * Program running with 4 parallel MPI-processes *
32493 * working on a common directory *
32494 ************************************************************
32495
32496Diagonalization of the overlap matrix:
32497Smallest eigenvalue ... 1.783e-05
32498Time for diagonalization ... 0.003 sec
32499Threshold for overlap eigenvalues ... 1.000e-08
32500Number of eigenvalues below threshold ... 0
32501Time for construction of square roots ... 0.001 sec
32502Total time needed ... 0.005 sec
32503
32504
32505
32506 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
32507
32508
32509
32510 ************************************************************
32511 * Program running with 4 parallel MPI-processes *
32512 * working on a common directory *
32513 ************************************************************
32514-------------------------------------------------------------------------------
32515 ORCA-CASSCF
32516-------------------------------------------------------------------------------
32517
32518Setting up the integral package ... done
32519Building the CAS space ... done (1016 configurations for Mult=2)
32520----------------
32521GENERAL CI SETUP
32522----------------
32523
32524Checking configurations ... done
32525Determining NSOMO,NDOMO and NVMO ... done
32526Building up the tree ... done
32527Building N-1 electron tree ... done
32528Building RI configuration space ... done
32529Analyzing the RI configuration space ... done
32530Determining NDOMO,NSOMO,NVMO for RI space ... done
32531Determination of address arrays ... done
32532Looking for max. no of open shells ... done
32533Setting up coupling coefficient container ... Memory for address arrays ... done
32534Make address arrays ... done
32535Memory for buffers ... done
32536Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
32537Trivial cases - DOMO's ... done ( 0.0 MB)
32538Number of open shells ... 1
32539domo->virtual excitations ... done ( 0.0 MB)
32540domo->somo excitations ... done ( 0.0 MB)
32541somo->virtual excitations ... done ( 0.0 MB)
32542somo->somo excitations ... done ( 0.0 MB)
32543Number of open shells ... 3
32544domo->virtual excitations ... done ( 0.0 MB)
32545domo->somo excitations ... done ( 0.0 MB)
32546somo->virtual excitations ... done ( 0.0 MB)
32547somo->somo excitations ... done ( 0.0 MB)
32548Number of open shells ... 5
32549domo->virtual excitations ... done ( 0.0 MB)
32550domo->somo excitations ... done ( 0.0 MB)
32551somo->virtual excitations ... done ( 0.0 MB)
32552somo->somo excitations ... done ( 0.0 MB)
32553Number of open shells ... 7
32554domo->virtual excitations ... done ( 0.1 MB)
32555domo->somo excitations ... done ( 0.1 MB)
32556somo->virtual excitations ... done ( 0.1 MB)
32557somo->somo excitations ... done ( 0.1 MB)
32558Coupling container construction done
32559done
32560Now recording sub-block dimensions ... done
32561Memory used for TGeneralCI arrays = 0.7 MB
32562 Original space = 0.0
32563 RI space = 0.0
32564 Address arrays = 0.1
32565 Coupling coeffs = 0.5
32566Multiplicity ... 2
32567# of electrons ... 7
32568# of orbitals ... 8
32569# of roots requested ... 1
32570Configuration space:
32571# of configurations ... 1016
32572# of CSF's ... 2352
32573# of rejected configurations ... 0
32574Min. # of SOMOs ... 1
32575Max. # of SOMOs ... 7
32576Max. # of DOMOs ... 3
32577Max. # of VMOs ... 4
32578RI Configuration space:
32579# of configurations ... 1016
32580# of CSF's ... 2352
32581# of rejected configurations ... 0
32582Min. # of SOMOs ... 0
32583Max. # of SOMOs ... 7
32584Max. # of DOMOs ... 3
32585Max. # of VMOs ... 4
32586(N-1) Electron Configuration space:
32587# of configurations ... 784
32588CSF dimensions:
32589 1 SOMOs give 1 CSFs
32590 3 SOMOs give 2 CSFs
32591 5 SOMOs give 5 CSFs
32592 7 SOMOs give 14 CSFs
32593
32594
32595SYSTEM-SPECIFIC SETTINGS:
32596Number of active electrons ... 7
32597Number of active orbitals ... 8
32598Total number of electrons ... 41
32599Total number of orbitals ... 159
32600
32601Determined orbital ranges:
32602 Internal 0 - 16 ( 17 orbitals)
32603 Active 17 - 24 ( 8 orbitals)
32604 External 25 - 158 ( 134 orbitals)
32605Number of rotation parameters ... 3486
32606
32607CI-STEP:
32608CI strategy ... General CI
32609Number of multiplicity blocks ... 1
32610BLOCK 1 WEIGHT= 1.0000
32611 Multiplicity ... 2
32612 #(Configurations) ... 1016
32613 #(CSFs) ... 2352
32614 #(Roots) ... 1
32615 ROOT=0 WEIGHT= 1.000000
32616
32617 PrintLevel ... 1
32618 N(GuessMat) ... 512
32619 MaxDim(CI) ... 10
32620 MaxIter(CI) ... 64
32621 Energy Tolerance CI ... 1.00e-08
32622 Residual Tolerance CI ... 1.00e-08
32623 Shift(CI) ... 1.00e-04
32624
32625INTEGRAL-TRANSFORMATION-STEP:
32626 Algorithm ... EXACT
32627
32628ORBITAL-IMPROVEMENT-STEP:
32629 Algorithm ... SuperCI(PT)
32630 Default Parametrization ... CAYLEY
32631 Act-Act rotations ... depends on algorithm used
32632
32633 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
32634 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
32635
32636 MaxRot ... 2.00e-01
32637 Max. no of vectors (DIIS) ... 15
32638 DThresh (cut-off) metric ... 1.00e-06
32639 Switch step at gradient ... 3.00e-02
32640 Switch step at iteration ... 50
32641 Switch step to ... SuperCI(PT)
32642
32643SCF-SETTINGS:
32644 Incremental ... on
32645 RIJCOSX approximation ... off
32646 RI-JK approximation ... off
32647 AO integral handling ... DIRECT
32648 Integral Neglect Thresh ... 1.00e-13
32649 Primitive cutoff TCut ... 1.00e-14
32650 Energy convergence tolerance ... 1.00e-07
32651 Orbital gradient convergence ... 1.00e-05
32652 Max. number of iterations ... 75
32653
32654
32655FINAL ORBITALS:
32656 Active Orbitals ... natural
32657 Internal Orbitals ... canonical
32658 External Orbitals ... canonical
32659
32660------------------
32661CAS-SCF ITERATIONS
32662------------------
32663
32664
32665MACRO-ITERATION 1:
32666 --- Inactive Energy E0 = -516.90611333 Eh
32667CI-ITERATION 0:
32668 -529.220217861 0.026898299346 ( 0.00)
32669CI-ITERATION 1:
32670 -529.225917272 0.000186443525 ( 0.00)
32671CI-ITERATION 2:
32672 -529.225958108 0.000003046359 ( 0.00)
32673CI-ITERATION 3:
32674 -529.225958753 0.000000033592 ( 0.00)
32675CI-ITERATION 4:
32676 -529.225958760 0.000000000218 ( 0.00)
32677 CI-PROBLEM SOLVED
32678 DENSITIES MADE
32679
32680 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
32681
32682BLOCK 1 MULT= 2 NROOTS= 1
32683ROOT 0: E= -529.2259587598 Eh
32684 0.97332 [ 0]: 22210000
32685 0.00897 [ 24]: 22012000
32686 0.00805 [ 70]: 21111100
32687 0.00438 [ 634]: 02210020
32688 0.00336 [ 148]: 20210200
32689
32690 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
32691
32692 E(CAS)= -529.225958760 Eh DE= 0.000000e+00
32693 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
32694 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
32695 ||g|| = 3.648264e-04 Max(G)= 1.574808e-04 Rot=24,4
32696 --- Orbital Update [SuperCI(PT)]
32697 --- Canonicalize Internal Space
32698 --- Canonicalize External Space
32699 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000362724 Max(X)(18,13) = 0.000180972
32700 --- SFit(Active Orbitals)
32701
32702MACRO-ITERATION 2:
32703 --- Inactive Energy E0 = -516.90613879 Eh
32704CI-ITERATION 0:
32705 -529.220217878 0.026898421931 ( 0.00)
32706CI-ITERATION 1:
32707 -529.225917290 0.000186442770 ( 0.00)
32708CI-ITERATION 2:
32709 -529.225958125 0.000003046272 ( 0.00)
32710CI-ITERATION 3:
32711 -529.225958770 0.000000033591 ( 0.00)
32712CI-ITERATION 4:
32713 -529.225958777 0.000000000218 ( 0.00)
32714 CI-PROBLEM SOLVED
32715 DENSITIES MADE
32716 E(CAS)= -529.225958777 Eh DE= -1.760611e-08
32717 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
32718 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
32719 ||g|| = 1.582218e-04 Max(G)= 4.187987e-05 Rot=21,16
32720 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
32721 --- FINALIZING ORBITALS ---
32722 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
32723 --- Forming Natural Orbitals
32724 --- Canonicalize Internal Space
32725 --- Canonicalize External Space
32726
32727MACRO-ITERATION 3:
32728 --- Inactive Energy E0 = -516.90613879 Eh
32729 --- All densities will be recomputed
32730CI-ITERATION 0:
32731 -529.220217877 0.026898438990 ( 0.00)
32732CI-ITERATION 1:
32733 -529.225917291 0.000186439979 ( 0.00)
32734CI-ITERATION 2:
32735 -529.225958125 0.000003046245 ( 0.00)
32736CI-ITERATION 3:
32737 -529.225958770 0.000000033591 ( 0.00)
32738CI-ITERATION 4:
32739 -529.225958777 0.000000000218 ( 0.00)
32740 CI-PROBLEM SOLVED
32741 DENSITIES MADE
32742 E(CAS)= -529.225958777 Eh DE= -2.160050e-12
32743 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
32744 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
32745 ||g|| = 1.582218e-04 Max(G)= -4.188001e-05 Rot=21,16
32746--------------
32747CASSCF RESULTS
32748--------------
32749
32750Final CASSCF energy : -529.225958777 Eh -14400.9705 eV
32751
32752
32753---------------------------------------------
32754CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
32755---------------------------------------------
32756
32757ROOT 0: E= -529.2259587774 Eh
32758 0.97332 [ 0]: 22210000
32759 0.00897 [ 24]: 22012000
32760 0.00805 [ 70]: 21111100
32761 0.00438 [ 634]: 02210020
32762 0.00336 [ 148]: 20210200
32763
32764
32765--------------
32766DENSITY MATRIX
32767--------------
32768
32769 0 1 2 3 4 5
32770 0 1.990733 0.000000 -0.000000 0.000000 -0.000000 0.000000
32771 1 0.000000 1.982843 0.000000 0.000000 -0.000000 -0.000000
32772 2 -0.000000 0.000000 1.972848 -0.000000 0.000000 -0.000000
32773 3 0.000000 0.000000 -0.000000 1.000000 -0.000000 -0.000000
32774 4 -0.000000 -0.000000 0.000000 -0.000000 0.026734 -0.000000
32775 5 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.015526
32776 6 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
32777 7 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
32778 6 7
32779 0 0.000000 -0.000000
32780 1 -0.000000 0.000000
32781 2 -0.000000 -0.000000
32782 3 0.000000 -0.000000
32783 4 -0.000000 -0.000000
32784 5 0.000000 -0.000000
32785 6 0.009267 0.000000
32786 7 0.000000 0.002049
32787Trace of the electron density: 7.000000
32788Extracting Spin-Density from 2-RDM (MULT=2) ... done
32789
32790-------------------
32791SPIN-DENSITY MATRIX
32792-------------------
32793
32794 0 1 2 3 4 5
32795 0 0.000193 -0.000004 -0.000000 0.000007 -0.000001 0.000239
32796 1 -0.000004 -0.000003 0.000000 0.000006 0.000000 -0.000044
32797 2 -0.000000 0.000000 -0.000001 0.000003 0.000039 -0.000000
32798 3 0.000007 0.000006 0.000003 0.999613 -0.000006 -0.000012
32799 4 -0.000001 0.000000 0.000039 -0.000006 0.000001 0.000000
32800 5 0.000239 -0.000044 -0.000000 -0.000012 0.000000 0.000003
32801 6 0.014799 -0.000341 -0.000001 -0.000003 -0.000000 0.000001
32802 7 0.000010 0.000252 0.000000 -0.000000 0.000000 0.000000
32803 6 7
32804 0 0.014799 0.000010
32805 1 -0.000341 0.000252
32806 2 -0.000001 0.000000
32807 3 -0.000003 -0.000000
32808 4 -0.000000 0.000000
32809 5 0.000001 0.000000
32810 6 0.000193 -0.000001
32811 7 -0.000001 0.000000
32812Trace of the spin density: 1.000000
32813
32814-----------------
32815ENERGY COMPONENTS
32816-----------------
32817
32818One electron energy : -1017.027339096 Eh -27674.7209 eV
32819Two electron energy : 341.599512108 Eh 9295.3953 eV
32820Nuclear repulsion energy : 146.201868210 Eh 3978.3551 eV
32821 ----------------
32822 -529.225958777
32823
32824Kinetic energy : 529.180220344 Eh 14399.7259 eV
32825Potential energy : -1058.406179122 Eh -28800.6963 eV
32826Virial ratio : -2.000086433
32827 ----------------
32828 -529.225958777
32829
32830Core energy : -516.906138790 Eh -14065.7311 eV
32831
32832
32833----------------------------
32834LOEWDIN REDUCED ACTIVE MOs
32835----------------------------
32836
32837 12 13 14 15 16 17
32838 -0.67133 -0.66489 -0.51659 -0.46546 -0.33584 -0.73849
32839 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
32840 -------- -------- -------- -------- -------- --------
32841 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
32842 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
32843 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
32844 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
32845 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
32846 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
32847 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
32848 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
32849 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
32850 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
32851 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
32852 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
32853 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
32854 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
32855 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
32856
32857 18 19 20 21 22 23
32858 -1.04736 -0.61310 -0.18105 0.52646 1.06257 0.80338
32859 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
32860 -------- -------- -------- -------- -------- --------
32861 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
32862 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
32863 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
32864 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
32865 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
32866 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
32867 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
32868 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
32869 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
32870 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
32871 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
32872 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
32873 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
32874 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
32875 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
32876 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
32877 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
32878
32879 24 25 26 27 28 29
32880 1.87556 0.05996 0.15987 0.22547 0.27502 0.29592
32881 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
32882 -------- -------- -------- -------- -------- --------
32883 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
32884 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
32885 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
32886 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
32887 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
32888 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
32889 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
32890 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
32891 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
32892 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
32893 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
32894 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
32895 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
32896 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
32897 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
32898 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
32899 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
32900 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
32901 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
32902 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
32903 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
32904 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
32905 4 O px 6.0 0.0 0.3 3.5 7.1 0.0
32906 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
32907 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
32908 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
32909
32910
32911-------------------------------------------------------------
32912 Forming the transition density ... done in 0.000386 sec
32913-------------------------------------------------------------
32914
32915
32916
32917==========================================
32918CASSCF UV, CD spectra and dipole moments
32919==========================================
32920-------------------
32921ABSORPTION SPECTRUM
32922-------------------
32923
32924Center of mass = ( 0.0000, -0.0000, -0.0000)
32925Nuclear contribution to the dipole moment = -1.798499, -1.049174, 0.000035 au
32926
32927Calculating the Dipole integrals ... done
32928Transforming integrals ... done
32929Calculating the Linear Momentum integrals ... done
32930Transforming integrals ... done
32931Calculating the Angular Momentum integrals ... done
32932Transforming integrals ... done
32933
32934------------------------------------------------------------------------------
32935 DIPOLE MOMENTS
32936------------------------------------------------------------------------------
32937 Root Block TX TY TZ |T|
32938 (Debye) (Debye) (Debye) (Debye)
32939------------------------------------------------------------------------------
32940 0 0 -0.10029 -0.05686 -0.00008 0.11529
32941
32942--------------
32943CASSCF TIMINGS
32944--------------
32945
32946Total time ... 12.9 sec
32947Sum of individual times ... 12.7 sec ( 98.8%)
32948
32949Calculation of AO operators
32950 F(Core) operator ... 2.6 sec ( 19.8%)
32951 G(Act) operator ... 2.5 sec ( 19.7%)
32952 J(AO) operators ... 0.0 sec ( 0.0%)
32953Calculation of MO transformed quantities
32954 J(MO) operators ... 7.4 sec ( 57.0%)
32955 (pq|rs) integrals ... 0.0 sec ( 0.0%)
32956 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
32957Configuration interaction steps
32958 CI-setup phase ... 0.0 sec ( 0.1%)
32959 CI-solution phase ... 0.3 sec ( 2.0%)
32960 Generation of densities ... 0.0 sec ( 0.1%)
32961Orbital improvement steps
32962 Orbital gradient ... 0.0 sec ( 0.0%)
32963 O(1) converger ... 0.0 sec ( 0.0%)
32964Properties ... 0.0 sec ( 0.0%)
32965 SOC integral calculation ... 0.0 sec ( 0.0%)
32966 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
32967 SOC RMEs ... 0.0 sec ( 0.0%)
32968
32969Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
32970
32971------------------------- --------------------
32972FINAL SINGLE POINT ENERGY -529.225958777442
32973------------------------- --------------------
32974
32975
32976
32977 ************************************************************
32978 * Program running with 4 parallel MPI-processes *
32979 * working on a common directory *
32980 ************************************************************
32981------------------------------------------------------------------------------
32982 ORCA SCF GRADIENT CALCULATION
32983------------------------------------------------------------------------------
32984
32985Gradient of the Hartree-Fock SCF energy:
32986Hartree-Fock type ... CASSCF
32987Number of electrons in CAS ... 7
32988Number of orbitals in CAS ... 8
32989File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
32990Number of operators ... 1
32991Number of atoms ... 6
32992Basis set dimensions ... 159
32993Integral neglect threshold ... 1.0e-13
32994Integral primitive cutoff ... 1.0e-14
32995SHARK Integral package ... ON
32996
32997Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
32998HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
32999Two-Electron gradient (SHARK) ... done ( 6.4 sec)
33000
33001------------------
33002CARTESIAN GRADIENT
33003------------------
33004
33005 1 C : 0.000022299 -0.000010606 -0.000019590
33006 2 C : -0.000030419 -0.000005613 -0.000006264
33007 3 C : -0.000001864 0.000018268 0.000022513
33008 4 P : 0.000008387 -0.000005163 0.000001277
33009 5 O : 0.000001597 0.000003114 0.000002064
33010 6 - : 0.000000000 0.000000000 0.000000000
33011
33012Difference to translation invariance:
33013 : -0.0000000000 -0.0000000000 0.0000000000
33014
33015Difference to rotation invariance:
33016 : 0.0000496446 -0.0000851397 0.0000330665
33017
33018Norm of the cartesian gradient ... 0.0000543020
33019RMS gradient ... 0.0000127991
33020MAX gradient ... 0.0000304189
33021
33022-------
33023TIMINGS
33024-------
33025
33026Total SCF gradient time ... 6.541 sec
33027
33028One electron gradient .... 0.021 sec ( 0.3%)
33029Two electron gradient .... 6.431 sec ( 98.3%)
33030
33031Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
33032------------------------------------------------------------------------------
33033 ORCA GEOMETRY RELAXATION STEP
33034------------------------------------------------------------------------------
33035
33036Reading the OPT-File ....done
33037Number of atoms .... 6
33038Number of degrees of freedom .... 18
33039Current Energy .... -529.225958777 Eh
33040Current gradient norm .... 0.000054302 Eh/bohr
33041# of structures/gradients available .... 39
33042# of structures/gradients to be used .... 10
33043First structure used .... 29
33044Maximum allowed component of the step .... 0.300
33045Making redundant internal coordinates ... done
33046Evaluating the coordinates ... done
33047Calculating the B-matrix .... done
33048Evaluating the initial hessian ... done
33049Transforming the gradients ....done
33050Building the approximate hessian ....(BFGS)done
33051Eigenvalues of the approximate hessian:
33052 -83.233893 0.135850 0.991067 1.845368 4.134153 5.171255
33053 7.194130 7.865689 9.344213 13.212210 25.495023 33.803586
33054 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
33055
33056computing the step ....done
33057
33058The length of the step is .... 0.000102
33059Storing new coordinates ....done
33060The predicted energy change is .... -0.000000001
33061Previously predicted energy change .... -0.000000000
33062Actually observed energy change .... -0.000000016
33063Ratio of predicted to observed change .... 33.986075420
33064
33065 .--------------------.
33066 ----------------------|Geometry convergence|-------------------------
33067 Item value Tolerance Converged
33068 ---------------------------------------------------------------------
33069 Energy change -0.0000000160 0.0000000100 NO
33070 RMS gradient 0.0000127991 0.0000080000 NO
33071 MAX gradient 0.0000304189 0.0000300000 NO
33072 RMS step 0.0000240238 0.0001000000 YES
33073 MAX step 0.0000418094 0.0002000000 YES
33074 -------------------------------------------------------------------------
33075
33076The optimization has not yet converged - more geometry cycles are needed
33077
33078
33079 *************************************************************
33080 * GEOMETRY OPTIMIZATION CYCLE 40 *
33081 *************************************************************
33082---------------------------------
33083CARTESIAN COORDINATES (ANGSTROEM)
33084---------------------------------
33085 C -1.630416 -0.950861 -0.000000
33086 C -0.524218 -0.307409 0.000056
33087 C 0.565050 0.328857 0.000075
33088 P 1.969518 1.148962 -0.000048
33089 O -2.619593 -1.526719 -0.000046
33090 - 0.001419 -0.037400 -0.006526
33091
33092----------------------------
33093CARTESIAN COORDINATES (A.U.)
33094----------------------------
33095 NO LB ZA FRAG MASS X Y Z
33096 0 C 6.0000 0 12.011 -3.081039 -1.796867 -0.000001
33097 1 C 6.0000 0 12.011 -0.990629 -0.580919 0.000105
33098 2 C 6.0000 0 12.011 1.067791 0.621449 0.000141
33099 3 P 15.0000 0 30.974 3.721850 2.171224 -0.000091
33100 4 O 8.0000 0 15.999 -4.950313 -2.885081 -0.000087
33101 5 - 0.0000 0 0.000 0.002681 -0.070676 -0.012332
33102
33103--------------------------------
33104INTERNAL COORDINATES (ANGSTROEM)
33105--------------------------------
33106 C 0 0 0 0.000000000000 0.00000000 0.00000000
33107 C 1 0 0 1.279728293141 0.00000000 0.00000000
33108 C 2 1 0 1.261483133253 179.89553866 0.00000000
33109 P 3 2 1 1.626376965797 179.99016723 212.81079504
33110 O 1 2 3 1.144588621174 179.97947853 179.74211344
33111 - 2 1 5 0.590967277309 176.93531202 12.71256841
33112
33113---------------------------
33114INTERNAL COORDINATES (A.U.)
33115---------------------------
33116 C 0 0 0 0.000000000000 0.00000000 0.00000000
33117 C 1 0 0 2.418335999867 0.00000000 0.00000000
33118 C 2 1 0 2.383857644408 179.89553866 0.00000000
33119 P 3 2 1 3.073407055874 179.99016723 212.81079504
33120 O 1 2 3 2.162959030022 179.97947853 179.74211344
33121 - 2 1 5 1.116766308223 176.93531202 12.71256841
33122
33123
33124
33125 ************************************************************
33126 * Program running with 4 parallel MPI-processes *
33127 * working on a common directory *
33128 ************************************************************
33129------------------------------------------------------------------------------
33130 ___
33131 / \ - P O W E R E D B Y -
33132 / \
33133 | | | _ _ __ _____ __ __
33134 | | | | | | | / \ | _ \ | | / |
33135 \ \/ | | | | / \ | | | | | | / /
33136 / \ \ | |__| | / /\ \ | |_| | | |/ /
33137 | | | | __ | / /__\ \ | / | \
33138 | | | | | | | | __ | | \ | |\ \
33139 \ / | | | | | | | | | |\ \ | | \ \
33140 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
33141
33142 - O R C A' S B I G F R I E N D -
33143 &
33144 - I N T E G R A L F E E D E R -
33145
33146 v1 FN, 2020, v2 2021
33147------------------------------------------------------------------------------
33148
33149
33150Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
33151----------------------
33152SHARK INTEGRAL PACKAGE
33153----------------------
33154
33155Number of atoms ... 6
33156Number of basis functions ... 208
33157Number of shells ... 92
33158Maximum angular momentum ... 3
33159Integral batch strategy ... SHARK/LIBINT Hybrid
33160RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
33161Printlevel ... 1
33162Contraction scheme used ... PARTIAL GENERAL contraction
33163Coulomb Range Separation ... NOT USED
33164Exchange Range Separation ... NOT USED
33165Finite Nucleus Model ... NOT USED
33166Auxiliary Coulomb fitting basis ... NOT available
33167Auxiliary J/K fitting basis ... NOT available
33168Auxiliary Correlation fitting basis ... NOT available
33169Auxiliary 'external' fitting basis ... NOT available
33170Integral threshold ... 1.000000e-13
33171Primitive cut-off ... 1.000000e-14
33172Primitive pair pre-selection threshold ... 1.000000e-14
33173
33174Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
33175Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
33176Organizing shell pair data ... done ( 0.0 sec)
33177Shell pair information
33178Total number of shell pairs ... 4278
33179Shell pairs after pre-screening ... 3158
33180Total number of primitive shell pairs ... 5062
33181Primitive shell pairs kept ... 3651
33182 la=0 lb=0: 888 shell pairs
33183 la=1 lb=0: 893 shell pairs
33184 la=1 lb=1: 207 shell pairs
33185 la=2 lb=0: 507 shell pairs
33186 la=2 lb=1: 207 shell pairs
33187 la=2 lb=2: 62 shell pairs
33188 la=3 lb=0: 233 shell pairs
33189 la=3 lb=1: 93 shell pairs
33190 la=3 lb=2: 53 shell pairs
33191 la=3 lb=3: 15 shell pairs
33192
33193Calculating one electron integrals ... done ( 0.0 sec)
33194Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201933185774 Eh
33195
33196SHARK setup successfully completed in 0.2 seconds
33197
33198Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
33199
33200
33201 ************************************************************
33202 * Program running with 4 parallel MPI-processes *
33203 * working on a common directory *
33204 ************************************************************
33205
33206Diagonalization of the overlap matrix:
33207Smallest eigenvalue ... 1.783e-05
33208Time for diagonalization ... 0.004 sec
33209Threshold for overlap eigenvalues ... 1.000e-08
33210Number of eigenvalues below threshold ... 0
33211Time for construction of square roots ... 0.002 sec
33212Total time needed ... 0.007 sec
33213
33214
33215
33216 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
33217
33218
33219
33220 ************************************************************
33221 * Program running with 4 parallel MPI-processes *
33222 * working on a common directory *
33223 ************************************************************
33224-------------------------------------------------------------------------------
33225 ORCA-CASSCF
33226-------------------------------------------------------------------------------
33227
33228Setting up the integral package ... done
33229Building the CAS space ... done (1016 configurations for Mult=2)
33230----------------
33231GENERAL CI SETUP
33232----------------
33233
33234Checking configurations ... done
33235Determining NSOMO,NDOMO and NVMO ... done
33236Building up the tree ... done
33237Building N-1 electron tree ... done
33238Building RI configuration space ... done
33239Analyzing the RI configuration space ... done
33240Determining NDOMO,NSOMO,NVMO for RI space ... done
33241Determination of address arrays ... done
33242Looking for max. no of open shells ... done
33243Setting up coupling coefficient container ... Memory for address arrays ... done
33244Make address arrays ... done
33245Memory for buffers ... done
33246Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
33247Trivial cases - DOMO's ... done ( 0.0 MB)
33248Number of open shells ... 1
33249domo->virtual excitations ... done ( 0.0 MB)
33250domo->somo excitations ... done ( 0.0 MB)
33251somo->virtual excitations ... done ( 0.0 MB)
33252somo->somo excitations ... done ( 0.0 MB)
33253Number of open shells ... 3
33254domo->virtual excitations ... done ( 0.0 MB)
33255domo->somo excitations ... done ( 0.0 MB)
33256somo->virtual excitations ... done ( 0.0 MB)
33257somo->somo excitations ... done ( 0.0 MB)
33258Number of open shells ... 5
33259domo->virtual excitations ... done ( 0.0 MB)
33260domo->somo excitations ... done ( 0.0 MB)
33261somo->virtual excitations ... done ( 0.0 MB)
33262somo->somo excitations ... done ( 0.0 MB)
33263Number of open shells ... 7
33264domo->virtual excitations ... done ( 0.1 MB)
33265domo->somo excitations ... done ( 0.1 MB)
33266somo->virtual excitations ... done ( 0.1 MB)
33267somo->somo excitations ... done ( 0.1 MB)
33268Coupling container construction done
33269done
33270Now recording sub-block dimensions ... done
33271Memory used for TGeneralCI arrays = 0.7 MB
33272 Original space = 0.0
33273 RI space = 0.0
33274 Address arrays = 0.1
33275 Coupling coeffs = 0.5
33276Multiplicity ... 2
33277# of electrons ... 7
33278# of orbitals ... 8
33279# of roots requested ... 1
33280Configuration space:
33281# of configurations ... 1016
33282# of CSF's ... 2352
33283# of rejected configurations ... 0
33284Min. # of SOMOs ... 1
33285Max. # of SOMOs ... 7
33286Max. # of DOMOs ... 3
33287Max. # of VMOs ... 4
33288RI Configuration space:
33289# of configurations ... 1016
33290# of CSF's ... 2352
33291# of rejected configurations ... 0
33292Min. # of SOMOs ... 0
33293Max. # of SOMOs ... 7
33294Max. # of DOMOs ... 3
33295Max. # of VMOs ... 4
33296(N-1) Electron Configuration space:
33297# of configurations ... 784
33298CSF dimensions:
33299 1 SOMOs give 1 CSFs
33300 3 SOMOs give 2 CSFs
33301 5 SOMOs give 5 CSFs
33302 7 SOMOs give 14 CSFs
33303
33304
33305SYSTEM-SPECIFIC SETTINGS:
33306Number of active electrons ... 7
33307Number of active orbitals ... 8
33308Total number of electrons ... 41
33309Total number of orbitals ... 159
33310
33311Determined orbital ranges:
33312 Internal 0 - 16 ( 17 orbitals)
33313 Active 17 - 24 ( 8 orbitals)
33314 External 25 - 158 ( 134 orbitals)
33315Number of rotation parameters ... 3486
33316
33317CI-STEP:
33318CI strategy ... General CI
33319Number of multiplicity blocks ... 1
33320BLOCK 1 WEIGHT= 1.0000
33321 Multiplicity ... 2
33322 #(Configurations) ... 1016
33323 #(CSFs) ... 2352
33324 #(Roots) ... 1
33325 ROOT=0 WEIGHT= 1.000000
33326
33327 PrintLevel ... 1
33328 N(GuessMat) ... 512
33329 MaxDim(CI) ... 10
33330 MaxIter(CI) ... 64
33331 Energy Tolerance CI ... 1.00e-08
33332 Residual Tolerance CI ... 1.00e-08
33333 Shift(CI) ... 1.00e-04
33334
33335INTEGRAL-TRANSFORMATION-STEP:
33336 Algorithm ... EXACT
33337
33338ORBITAL-IMPROVEMENT-STEP:
33339 Algorithm ... SuperCI(PT)
33340 Default Parametrization ... CAYLEY
33341 Act-Act rotations ... depends on algorithm used
33342
33343 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
33344 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
33345
33346 MaxRot ... 2.00e-01
33347 Max. no of vectors (DIIS) ... 15
33348 DThresh (cut-off) metric ... 1.00e-06
33349 Switch step at gradient ... 3.00e-02
33350 Switch step at iteration ... 50
33351 Switch step to ... SuperCI(PT)
33352
33353SCF-SETTINGS:
33354 Incremental ... on
33355 RIJCOSX approximation ... off
33356 RI-JK approximation ... off
33357 AO integral handling ... DIRECT
33358 Integral Neglect Thresh ... 1.00e-13
33359 Primitive cutoff TCut ... 1.00e-14
33360 Energy convergence tolerance ... 1.00e-07
33361 Orbital gradient convergence ... 1.00e-05
33362 Max. number of iterations ... 75
33363
33364
33365FINAL ORBITALS:
33366 Active Orbitals ... natural
33367 Internal Orbitals ... canonical
33368 External Orbitals ... canonical
33369
33370------------------
33371CAS-SCF ITERATIONS
33372------------------
33373
33374
33375MACRO-ITERATION 1:
33376 --- Inactive Energy E0 = -516.90615293 Eh
33377CI-ITERATION 0:
33378 -529.220217921 0.026898024067 ( 0.00)
33379CI-ITERATION 1:
33380 -529.225917282 0.000186439261 ( 0.00)
33381CI-ITERATION 2:
33382 -529.225958116 0.000003046232 ( 0.00)
33383CI-ITERATION 3:
33384 -529.225958761 0.000000033591 ( 0.00)
33385CI-ITERATION 4:
33386 -529.225958768 0.000000000218 ( 0.00)
33387 CI-PROBLEM SOLVED
33388 DENSITIES MADE
33389
33390 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
33391
33392BLOCK 1 MULT= 2 NROOTS= 1
33393ROOT 0: E= -529.2259587681 Eh
33394 0.97332 [ 0]: 22210000
33395 0.00897 [ 24]: 22012000
33396 0.00805 [ 70]: 21111100
33397 0.00438 [ 634]: 02210020
33398 0.00336 [ 148]: 20210200
33399
33400 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
33401
33402 E(CAS)= -529.225958768 Eh DE= 0.000000e+00
33403 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
33404 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
33405 ||g|| = 6.700917e-04 Max(G)= -2.888461e-04 Rot=21,1
33406 --- Orbital Update [SuperCI(PT)]
33407 --- Canonicalize Internal Space
33408 --- Canonicalize External Space
33409 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000393534 Max(X)(18,13) = 0.000199341
33410 --- SFit(Active Orbitals)
33411
33412MACRO-ITERATION 2:
33413 --- Inactive Energy E0 = -516.90617649 Eh
33414CI-ITERATION 0:
33415 -529.220217925 0.026898245064 ( 0.00)
33416CI-ITERATION 1:
33417 -529.225917307 0.000186438317 ( 0.00)
33418CI-ITERATION 2:
33419 -529.225958140 0.000003046158 ( 0.00)
33420CI-ITERATION 3:
33421 -529.225958785 0.000000033590 ( 0.00)
33422CI-ITERATION 4:
33423 -529.225958793 0.000000000218 ( 0.00)
33424 CI-PROBLEM SOLVED
33425 DENSITIES MADE
33426 E(CAS)= -529.225958793 Eh DE= -2.452657e-08
33427 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
33428 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
33429 ||g|| = 1.988610e-04 Max(G)= -4.431440e-05 Rot=149,10
33430 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
33431 --- FINALIZING ORBITALS ---
33432 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
33433 --- Forming Natural Orbitals
33434 --- Canonicalize Internal Space
33435 --- Canonicalize External Space
33436
33437MACRO-ITERATION 3:
33438 --- Inactive Energy E0 = -516.90617649 Eh
33439 --- All densities will be recomputed
33440CI-ITERATION 0:
33441 -529.220217924 0.026898254426 ( 0.00)
33442CI-ITERATION 1:
33443 -529.225917307 0.000186436210 ( 0.00)
33444CI-ITERATION 2:
33445 -529.225958140 0.000003046138 ( 0.00)
33446CI-ITERATION 3:
33447 -529.225958785 0.000000033589 ( 0.00)
33448CI-ITERATION 4:
33449 -529.225958793 0.000000000218 ( 0.00)
33450 CI-PROBLEM SOLVED
33451 DENSITIES MADE
33452 E(CAS)= -529.225958793 Eh DE= 1.023182e-12
33453 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
33454 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
33455 ||g|| = 1.988610e-04 Max(G)= 4.431352e-05 Rot=149,10
33456--------------
33457CASSCF RESULTS
33458--------------
33459
33460Final CASSCF energy : -529.225958793 Eh -14400.9705 eV
33461
33462
33463---------------------------------------------
33464CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
33465---------------------------------------------
33466
33467ROOT 0: E= -529.2259587926 Eh
33468 0.97333 [ 0]: 22210000
33469 0.00897 [ 24]: 22012000
33470 0.00805 [ 70]: 21111100
33471 0.00438 [ 634]: 02210020
33472 0.00336 [ 148]: 20210200
33473
33474
33475--------------
33476DENSITY MATRIX
33477--------------
33478
33479 0 1 2 3 4 5
33480 0 1.990733 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
33481 1 -0.000000 1.982843 0.000000 0.000000 0.000000 -0.000000
33482 2 0.000000 0.000000 1.972848 -0.000000 0.000000 -0.000000
33483 3 -0.000000 0.000000 -0.000000 1.000000 -0.000000 -0.000000
33484 4 -0.000000 0.000000 0.000000 -0.000000 0.026734 0.000000
33485 5 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.015526
33486 6 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
33487 7 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
33488 6 7
33489 0 0.000000 -0.000000
33490 1 0.000000 -0.000000
33491 2 0.000000 0.000000
33492 3 0.000000 0.000000
33493 4 -0.000000 -0.000000
33494 5 -0.000000 0.000000
33495 6 0.009267 0.000000
33496 7 0.000000 0.002049
33497Trace of the electron density: 7.000000
33498Extracting Spin-Density from 2-RDM (MULT=2) ... done
33499
33500-------------------
33501SPIN-DENSITY MATRIX
33502-------------------
33503
33504 0 1 2 3 4 5
33505 0 0.000193 0.000004 0.000000 -0.000008 0.000001 -0.000239
33506 1 0.000004 -0.000003 0.000000 0.000006 0.000000 -0.000044
33507 2 0.000000 0.000000 -0.000001 0.000003 0.000039 -0.000000
33508 3 -0.000008 0.000006 0.000003 0.999613 -0.000006 -0.000013
33509 4 0.000001 0.000000 0.000039 -0.000006 0.000001 0.000000
33510 5 -0.000239 -0.000044 -0.000000 -0.000013 0.000000 0.000003
33511 6 0.014800 0.000341 0.000001 0.000003 0.000000 -0.000001
33512 7 0.000010 -0.000252 -0.000000 0.000000 -0.000000 -0.000000
33513 6 7
33514 0 0.014800 0.000010
33515 1 0.000341 -0.000252
33516 2 0.000001 -0.000000
33517 3 0.000003 0.000000
33518 4 0.000000 -0.000000
33519 5 -0.000001 -0.000000
33520 6 0.000193 -0.000001
33521 7 -0.000001 0.000000
33522Trace of the spin density: 1.000000
33523
33524-----------------
33525ENERGY COMPONENTS
33526-----------------
33527
33528One electron energy : -1017.027507761 Eh -27674.7254 eV
33529Two electron energy : 341.599615783 Eh 9295.3981 eV
33530Nuclear repulsion energy : 146.201933186 Eh 3978.3569 eV
33531 ----------------
33532 -529.225958793
33533
33534Kinetic energy : 529.180225887 Eh 14399.7260 eV
33535Potential energy : -1058.406184679 Eh -28800.6965 eV
33536Virial ratio : -2.000086422
33537 ----------------
33538 -529.225958793
33539
33540Core energy : -516.906176495 Eh -14065.7322 eV
33541
33542
33543----------------------------
33544LOEWDIN REDUCED ACTIVE MOs
33545----------------------------
33546
33547 12 13 14 15 16 17
33548 -0.67133 -0.66489 -0.51659 -0.46546 -0.33584 -0.73849
33549 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
33550 -------- -------- -------- -------- -------- --------
33551 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
33552 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
33553 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
33554 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
33555 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
33556 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
33557 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
33558 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
33559 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
33560 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
33561 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
33562 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
33563 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
33564 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
33565 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
33566
33567 18 19 20 21 22 23
33568 -1.04736 -0.61310 -0.18105 0.52647 1.06256 0.80339
33569 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
33570 -------- -------- -------- -------- -------- --------
33571 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
33572 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
33573 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
33574 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
33575 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
33576 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
33577 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
33578 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
33579 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
33580 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
33581 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
33582 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
33583 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
33584 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
33585 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
33586 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
33587 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
33588
33589 24 25 26 27 28 29
33590 1.87555 0.05996 0.15987 0.22547 0.27502 0.29592
33591 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
33592 -------- -------- -------- -------- -------- --------
33593 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
33594 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
33595 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
33596 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
33597 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
33598 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
33599 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
33600 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
33601 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
33602 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
33603 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
33604 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
33605 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
33606 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
33607 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
33608 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
33609 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
33610 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
33611 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
33612 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
33613 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
33614 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
33615 4 O px 6.0 0.0 0.3 3.5 7.1 0.0
33616 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
33617 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
33618 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
33619
33620
33621-------------------------------------------------------------
33622 Forming the transition density ... done in 0.000380 sec
33623-------------------------------------------------------------
33624
33625
33626
33627==========================================
33628CASSCF UV, CD spectra and dipole moments
33629==========================================
33630-------------------
33631ABSORPTION SPECTRUM
33632-------------------
33633
33634Center of mass = ( 0.0000, -0.0000, -0.0000)
33635Nuclear contribution to the dipole moment = -1.798489, -1.049183, 0.000035 au
33636
33637Calculating the Dipole integrals ... done
33638Transforming integrals ... done
33639Calculating the Linear Momentum integrals ... done
33640Transforming integrals ... done
33641Calculating the Angular Momentum integrals ... done
33642Transforming integrals ... done
33643
33644------------------------------------------------------------------------------
33645 DIPOLE MOMENTS
33646------------------------------------------------------------------------------
33647 Root Block TX TY TZ |T|
33648 (Debye) (Debye) (Debye) (Debye)
33649------------------------------------------------------------------------------
33650 0 0 -0.10031 -0.05682 -0.00008 0.11529
33651
33652--------------
33653CASSCF TIMINGS
33654--------------
33655
33656Total time ... 12.9 sec
33657Sum of individual times ... 12.8 sec ( 98.7%)
33658
33659Calculation of AO operators
33660 F(Core) operator ... 2.6 sec ( 19.8%)
33661 G(Act) operator ... 2.5 sec ( 19.7%)
33662 J(AO) operators ... 0.0 sec ( 0.0%)
33663Calculation of MO transformed quantities
33664 J(MO) operators ... 7.4 sec ( 57.0%)
33665 (pq|rs) integrals ... 0.0 sec ( 0.0%)
33666 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
33667Configuration interaction steps
33668 CI-setup phase ... 0.0 sec ( 0.1%)
33669 CI-solution phase ... 0.3 sec ( 2.0%)
33670 Generation of densities ... 0.0 sec ( 0.1%)
33671Orbital improvement steps
33672 Orbital gradient ... 0.0 sec ( 0.0%)
33673 O(1) converger ... 0.0 sec ( 0.0%)
33674Properties ... 0.0 sec ( 0.0%)
33675 SOC integral calculation ... 0.0 sec ( 0.0%)
33676 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
33677 SOC RMEs ... 0.0 sec ( 0.0%)
33678
33679Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
33680
33681------------------------- --------------------
33682FINAL SINGLE POINT ENERGY -529.225958792613
33683------------------------- --------------------
33684
33685
33686
33687 ************************************************************
33688 * Program running with 4 parallel MPI-processes *
33689 * working on a common directory *
33690 ************************************************************
33691------------------------------------------------------------------------------
33692 ORCA SCF GRADIENT CALCULATION
33693------------------------------------------------------------------------------
33694
33695Gradient of the Hartree-Fock SCF energy:
33696Hartree-Fock type ... CASSCF
33697Number of electrons in CAS ... 7
33698Number of orbitals in CAS ... 8
33699File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
33700Number of operators ... 1
33701Number of atoms ... 6
33702Basis set dimensions ... 159
33703Integral neglect threshold ... 1.0e-13
33704Integral primitive cutoff ... 1.0e-14
33705SHARK Integral package ... ON
33706
33707Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
33708HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
33709Two-Electron gradient (SHARK) ... done ( 6.5 sec)
33710
33711------------------
33712CARTESIAN GRADIENT
33713------------------
33714
33715 1 C : 0.000020768 -0.000012095 -0.000013669
33716 2 C : -0.000010856 0.000002054 -0.000006129
33717 3 C : 0.000018276 0.000019709 0.000021252
33718 4 P : -0.000013783 -0.000007458 0.000001405
33719 5 O : -0.000014405 -0.000002210 -0.000002859
33720 6 - : 0.000000000 0.000000000 0.000000000
33721
33722Difference to translation invariance:
33723 : -0.0000000000 0.0000000000 0.0000000000
33724
33725Difference to rotation invariance:
33726 : 0.0000526254 -0.0000902597 0.0000474753
33727
33728Norm of the cartesian gradient ... 0.0000506590
33729RMS gradient ... 0.0000119404
33730MAX gradient ... 0.0000212517
33731
33732-------
33733TIMINGS
33734-------
33735
33736Total SCF gradient time ... 6.598 sec
33737
33738One electron gradient .... 0.027 sec ( 0.4%)
33739Two electron gradient .... 6.468 sec ( 98.0%)
33740
33741Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
33742------------------------------------------------------------------------------
33743 ORCA GEOMETRY RELAXATION STEP
33744------------------------------------------------------------------------------
33745
33746Reading the OPT-File ....done
33747Number of atoms .... 6
33748Number of degrees of freedom .... 18
33749Current Energy .... -529.225958793 Eh
33750Current gradient norm .... 0.000050659 Eh/bohr
33751# of structures/gradients available .... 40
33752# of structures/gradients to be used .... 10
33753First structure used .... 30
33754Maximum allowed component of the step .... 0.300
33755Making redundant internal coordinates ... done
33756Evaluating the coordinates ... done
33757Calculating the B-matrix .... done
33758Evaluating the initial hessian ... done
33759Transforming the gradients ....done
33760Building the approximate hessian ....(BFGS)done
33761Eigenvalues of the approximate hessian:
33762 -83.389874 0.154108 0.912782 1.704839 4.244180 5.640587
33763 7.218654 7.774747 9.396697 13.432697 24.973534 33.652740
33764 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
33765
33766computing the step ....done
33767
33768The length of the step is .... 0.000016
33769Storing new coordinates ....done
33770The predicted energy change is .... -0.000000000
33771Previously predicted energy change .... -0.000000001
33772Actually observed energy change .... -0.000000015
33773Ratio of predicted to observed change .... 17.278975011
33774
33775 .--------------------.
33776 ----------------------|Geometry convergence|-------------------------
33777 Item value Tolerance Converged
33778 ---------------------------------------------------------------------
33779 Energy change -0.0000000152 0.0000000100 NO
33780 RMS gradient 0.0000119404 0.0000080000 NO
33781 MAX gradient 0.0000212517 0.0000300000 YES
33782 RMS step 0.0000037564 0.0001000000 YES
33783 MAX step 0.0000102595 0.0002000000 YES
33784 -------------------------------------------------------------------------
33785
33786The optimization has not yet converged - more geometry cycles are needed
33787
33788
33789 *************************************************************
33790 * GEOMETRY OPTIMIZATION CYCLE 41 *
33791 *************************************************************
33792---------------------------------
33793CARTESIAN COORDINATES (ANGSTROEM)
33794---------------------------------
33795 C -1.630416 -0.950858 0.000000
33796 C -0.524221 -0.307408 0.000055
33797 C 0.565047 0.328857 0.000074
33798 P 1.969517 1.148960 -0.000048
33799 O -2.619587 -1.526720 -0.000046
33800 - 0.001417 -0.037399 -0.006526
33801
33802----------------------------
33803CARTESIAN COORDINATES (A.U.)
33804----------------------------
33805 NO LB ZA FRAG MASS X Y Z
33806 0 C 6.0000 0 12.011 -3.081039 -1.796861 0.000001
33807 1 C 6.0000 0 12.011 -0.990633 -0.580917 0.000105
33808 2 C 6.0000 0 12.011 1.067785 0.621450 0.000140
33809 3 P 15.0000 0 30.974 3.721849 2.171219 -0.000091
33810 4 O 8.0000 0 15.999 -4.950302 -2.885083 -0.000087
33811 5 - 0.0000 0 0.000 0.002677 -0.070674 -0.012332
33812
33813--------------------------------
33814INTERNAL COORDINATES (ANGSTROEM)
33815--------------------------------
33816 C 0 0 0 0.000000000000 0.00000000 0.00000000
33817 C 1 0 0 1.279724865479 0.00000000 0.00000000
33818 C 2 1 0 1.261482501142 179.89552163 0.00000000
33819 P 3 2 1 1.626377591270 179.99007064 212.25824968
33820 O 1 2 3 1.144586105053 179.97914193 179.47465831
33821 - 2 1 5 0.590967381086 176.93531012 12.41814503
33822
33823---------------------------
33824INTERNAL COORDINATES (A.U.)
33825---------------------------
33826 C 0 0 0 0.000000000000 0.00000000 0.00000000
33827 C 1 0 0 2.418329522524 0.00000000 0.00000000
33828 C 2 1 0 2.383856449892 179.89552163 0.00000000
33829 P 3 2 1 3.073408237847 179.99007064 212.25824968
33830 O 1 2 3 2.162954275242 179.97914193 179.47465831
33831 - 2 1 5 1.116766504333 176.93531012 12.41814503
33832
33833
33834
33835 ************************************************************
33836 * Program running with 4 parallel MPI-processes *
33837 * working on a common directory *
33838 ************************************************************
33839------------------------------------------------------------------------------
33840 ___
33841 / \ - P O W E R E D B Y -
33842 / \
33843 | | | _ _ __ _____ __ __
33844 | | | | | | | / \ | _ \ | | / |
33845 \ \/ | | | | / \ | | | | | | / /
33846 / \ \ | |__| | / /\ \ | |_| | | |/ /
33847 | | | | __ | / /__\ \ | / | \
33848 | | | | | | | | __ | | \ | |\ \
33849 \ / | | | | | | | | | |\ \ | | \ \
33850 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
33851
33852 - O R C A' S B I G F R I E N D -
33853 &
33854 - I N T E G R A L F E E D E R -
33855
33856 v1 FN, 2020, v2 2021
33857------------------------------------------------------------------------------
33858
33859
33860Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
33861----------------------
33862SHARK INTEGRAL PACKAGE
33863----------------------
33864
33865Number of atoms ... 6
33866Number of basis functions ... 208
33867Number of shells ... 92
33868Maximum angular momentum ... 3
33869Integral batch strategy ... SHARK/LIBINT Hybrid
33870RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
33871Printlevel ... 1
33872Contraction scheme used ... PARTIAL GENERAL contraction
33873Coulomb Range Separation ... NOT USED
33874Exchange Range Separation ... NOT USED
33875Finite Nucleus Model ... NOT USED
33876Auxiliary Coulomb fitting basis ... NOT available
33877Auxiliary J/K fitting basis ... NOT available
33878Auxiliary Correlation fitting basis ... NOT available
33879Auxiliary 'external' fitting basis ... NOT available
33880Integral threshold ... 1.000000e-13
33881Primitive cut-off ... 1.000000e-14
33882Primitive pair pre-selection threshold ... 1.000000e-14
33883
33884Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
33885Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
33886Organizing shell pair data ... done ( 0.0 sec)
33887Shell pair information
33888Total number of shell pairs ... 4278
33889Shell pairs after pre-screening ... 3158
33890Total number of primitive shell pairs ... 5062
33891Primitive shell pairs kept ... 3651
33892 la=0 lb=0: 888 shell pairs
33893 la=1 lb=0: 893 shell pairs
33894 la=1 lb=1: 207 shell pairs
33895 la=2 lb=0: 507 shell pairs
33896 la=2 lb=1: 207 shell pairs
33897 la=2 lb=2: 62 shell pairs
33898 la=3 lb=0: 233 shell pairs
33899 la=3 lb=1: 93 shell pairs
33900 la=3 lb=2: 53 shell pairs
33901 la=3 lb=3: 15 shell pairs
33902
33903Calculating one electron integrals ... done ( 0.0 sec)
33904Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.202090937222 Eh
33905
33906SHARK setup successfully completed in 0.2 seconds
33907
33908Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
33909
33910
33911 ************************************************************
33912 * Program running with 4 parallel MPI-processes *
33913 * working on a common directory *
33914 ************************************************************
33915
33916Diagonalization of the overlap matrix:
33917Smallest eigenvalue ... 1.783e-05
33918Time for diagonalization ... 0.006 sec
33919Threshold for overlap eigenvalues ... 1.000e-08
33920Number of eigenvalues below threshold ... 0
33921Time for construction of square roots ... 0.002 sec
33922Total time needed ... 0.009 sec
33923
33924
33925
33926 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
33927
33928
33929
33930 ************************************************************
33931 * Program running with 4 parallel MPI-processes *
33932 * working on a common directory *
33933 ************************************************************
33934-------------------------------------------------------------------------------
33935 ORCA-CASSCF
33936-------------------------------------------------------------------------------
33937
33938Setting up the integral package ... done
33939Building the CAS space ... done (1016 configurations for Mult=2)
33940----------------
33941GENERAL CI SETUP
33942----------------
33943
33944Checking configurations ... done
33945Determining NSOMO,NDOMO and NVMO ... done
33946Building up the tree ... done
33947Building N-1 electron tree ... done
33948Building RI configuration space ... done
33949Analyzing the RI configuration space ... done
33950Determining NDOMO,NSOMO,NVMO for RI space ... done
33951Determination of address arrays ... done
33952Looking for max. no of open shells ... done
33953Setting up coupling coefficient container ... Memory for address arrays ... done
33954Make address arrays ... done
33955Memory for buffers ... done
33956Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
33957Trivial cases - DOMO's ... done ( 0.0 MB)
33958Number of open shells ... 1
33959domo->virtual excitations ... done ( 0.0 MB)
33960domo->somo excitations ... done ( 0.0 MB)
33961somo->virtual excitations ... done ( 0.0 MB)
33962somo->somo excitations ... done ( 0.0 MB)
33963Number of open shells ... 3
33964domo->virtual excitations ... done ( 0.0 MB)
33965domo->somo excitations ... done ( 0.0 MB)
33966somo->virtual excitations ... done ( 0.0 MB)
33967somo->somo excitations ... done ( 0.0 MB)
33968Number of open shells ... 5
33969domo->virtual excitations ... done ( 0.0 MB)
33970domo->somo excitations ... done ( 0.0 MB)
33971somo->virtual excitations ... done ( 0.0 MB)
33972somo->somo excitations ... done ( 0.0 MB)
33973Number of open shells ... 7
33974domo->virtual excitations ... done ( 0.1 MB)
33975domo->somo excitations ... done ( 0.1 MB)
33976somo->virtual excitations ... done ( 0.1 MB)
33977somo->somo excitations ... done ( 0.1 MB)
33978Coupling container construction done
33979done
33980Now recording sub-block dimensions ... done
33981Memory used for TGeneralCI arrays = 0.7 MB
33982 Original space = 0.0
33983 RI space = 0.0
33984 Address arrays = 0.1
33985 Coupling coeffs = 0.5
33986Multiplicity ... 2
33987# of electrons ... 7
33988# of orbitals ... 8
33989# of roots requested ... 1
33990Configuration space:
33991# of configurations ... 1016
33992# of CSF's ... 2352
33993# of rejected configurations ... 0
33994Min. # of SOMOs ... 1
33995Max. # of SOMOs ... 7
33996Max. # of DOMOs ... 3
33997Max. # of VMOs ... 4
33998RI Configuration space:
33999# of configurations ... 1016
34000# of CSF's ... 2352
34001# of rejected configurations ... 0
34002Min. # of SOMOs ... 0
34003Max. # of SOMOs ... 7
34004Max. # of DOMOs ... 3
34005Max. # of VMOs ... 4
34006(N-1) Electron Configuration space:
34007# of configurations ... 784
34008CSF dimensions:
34009 1 SOMOs give 1 CSFs
34010 3 SOMOs give 2 CSFs
34011 5 SOMOs give 5 CSFs
34012 7 SOMOs give 14 CSFs
34013
34014
34015SYSTEM-SPECIFIC SETTINGS:
34016Number of active electrons ... 7
34017Number of active orbitals ... 8
34018Total number of electrons ... 41
34019Total number of orbitals ... 159
34020
34021Determined orbital ranges:
34022 Internal 0 - 16 ( 17 orbitals)
34023 Active 17 - 24 ( 8 orbitals)
34024 External 25 - 158 ( 134 orbitals)
34025Number of rotation parameters ... 3486
34026
34027CI-STEP:
34028CI strategy ... General CI
34029Number of multiplicity blocks ... 1
34030BLOCK 1 WEIGHT= 1.0000
34031 Multiplicity ... 2
34032 #(Configurations) ... 1016
34033 #(CSFs) ... 2352
34034 #(Roots) ... 1
34035 ROOT=0 WEIGHT= 1.000000
34036
34037 PrintLevel ... 1
34038 N(GuessMat) ... 512
34039 MaxDim(CI) ... 10
34040 MaxIter(CI) ... 64
34041 Energy Tolerance CI ... 1.00e-08
34042 Residual Tolerance CI ... 1.00e-08
34043 Shift(CI) ... 1.00e-04
34044
34045INTEGRAL-TRANSFORMATION-STEP:
34046 Algorithm ... EXACT
34047
34048ORBITAL-IMPROVEMENT-STEP:
34049 Algorithm ... SuperCI(PT)
34050 Default Parametrization ... CAYLEY
34051 Act-Act rotations ... depends on algorithm used
34052
34053 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
34054 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
34055
34056 MaxRot ... 2.00e-01
34057 Max. no of vectors (DIIS) ... 15
34058 DThresh (cut-off) metric ... 1.00e-06
34059 Switch step at gradient ... 3.00e-02
34060 Switch step at iteration ... 50
34061 Switch step to ... SuperCI(PT)
34062
34063SCF-SETTINGS:
34064 Incremental ... on
34065 RIJCOSX approximation ... off
34066 RI-JK approximation ... off
34067 AO integral handling ... DIRECT
34068 Integral Neglect Thresh ... 1.00e-13
34069 Primitive cutoff TCut ... 1.00e-14
34070 Energy convergence tolerance ... 1.00e-07
34071 Orbital gradient convergence ... 1.00e-05
34072 Max. number of iterations ... 75
34073
34074
34075FINAL ORBITALS:
34076 Active Orbitals ... natural
34077 Internal Orbitals ... canonical
34078 External Orbitals ... canonical
34079
34080------------------
34081CAS-SCF ITERATIONS
34082------------------
34083
34084
34085MACRO-ITERATION 1:
34086 --- Inactive Energy E0 = -516.90616468 Eh
34087CI-ITERATION 0:
34088 -529.220217903 0.026898419855 ( 0.00)
34089CI-ITERATION 1:
34090 -529.225917307 0.000186436065 ( 0.00)
34091CI-ITERATION 2:
34092 -529.225958140 0.000003046116 ( 0.00)
34093CI-ITERATION 3:
34094 -529.225958785 0.000000033589 ( 0.00)
34095CI-ITERATION 4:
34096 -529.225958792 0.000000000218 ( 0.00)
34097 CI-PROBLEM SOLVED
34098 DENSITIES MADE
34099
34100 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
34101
34102BLOCK 1 MULT= 2 NROOTS= 1
34103ROOT 0: E= -529.2259587924 Eh
34104 0.97333 [ 0]: 22210000
34105 0.00897 [ 24]: 22012000
34106 0.00805 [ 70]: 21111100
34107 0.00438 [ 634]: 02210020
34108 0.00336 [ 148]: 20210200
34109
34110 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
34111
34112 E(CAS)= -529.225958792 Eh DE= 0.000000e+00
34113 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
34114 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
34115 ||g|| = 2.573871e-04 Max(G)= 5.448127e-05 Rot=24,11
34116 --- Orbital Update [SuperCI(PT)]
34117 --- Canonicalize Internal Space
34118 --- Canonicalize External Space
34119 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000424642 Max(X)(18,13) = -0.000219843
34120 --- SFit(Active Orbitals)
34121
34122MACRO-ITERATION 2:
34123 --- Inactive Energy E0 = -516.90619298 Eh
34124CI-ITERATION 0:
34125 -529.220217955 0.026898326413 ( 0.00)
34126CI-ITERATION 1:
34127 -529.225917326 0.000186435296 ( 0.00)
34128CI-ITERATION 2:
34129 -529.225958159 0.000003046041 ( 0.00)
34130CI-ITERATION 3:
34131 -529.225958804 0.000000033588 ( 0.00)
34132CI-ITERATION 4:
34133 -529.225958811 0.000000000218 ( 0.00)
34134 CI-PROBLEM SOLVED
34135 DENSITIES MADE
34136 E(CAS)= -529.225958811 Eh DE= -1.834030e-08
34137 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
34138 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
34139 ||g|| = 1.235271e-04 Max(G)= 3.460189e-05 Rot=24,10
34140 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
34141 --- FINALIZING ORBITALS ---
34142 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
34143 --- Forming Natural Orbitals
34144 --- Canonicalize Internal Space
34145 --- Canonicalize External Space
34146
34147MACRO-ITERATION 3:
34148 --- Inactive Energy E0 = -516.90619298 Eh
34149 --- All densities will be recomputed
34150CI-ITERATION 0:
34151 -529.220217953 0.026898336966 ( 0.00)
34152CI-ITERATION 1:
34153 -529.225917326 0.000186433551 ( 0.00)
34154CI-ITERATION 2:
34155 -529.225958159 0.000003046032 ( 0.00)
34156CI-ITERATION 3:
34157 -529.225958804 0.000000033588 ( 0.00)
34158CI-ITERATION 4:
34159 -529.225958811 0.000000000218 ( 0.00)
34160 CI-PROBLEM SOLVED
34161 DENSITIES MADE
34162 E(CAS)= -529.225958811 Eh DE= -1.932676e-12
34163 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
34164 N(occ)= 1.99073 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927 0.00205
34165 ||g|| = 1.235271e-04 Max(G)= -3.460208e-05 Rot=24,10
34166--------------
34167CASSCF RESULTS
34168--------------
34169
34170Final CASSCF energy : -529.225958811 Eh -14400.9705 eV
34171
34172
34173---------------------------------------------
34174CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
34175---------------------------------------------
34176
34177ROOT 0: E= -529.2259588108 Eh
34178 0.97333 [ 0]: 22210000
34179 0.00897 [ 24]: 22012000
34180 0.00805 [ 70]: 21111100
34181 0.00438 [ 634]: 02210020
34182 0.00336 [ 148]: 20210200
34183
34184
34185--------------
34186DENSITY MATRIX
34187--------------
34188
34189 0 1 2 3 4 5
34190 0 1.990733 0.000000 0.000000 0.000000 0.000000 0.000000
34191 1 0.000000 1.982843 0.000000 -0.000000 0.000000 0.000000
34192 2 0.000000 0.000000 1.972849 -0.000000 -0.000000 0.000000
34193 3 0.000000 -0.000000 -0.000000 1.000000 0.000000 -0.000000
34194 4 0.000000 0.000000 -0.000000 0.000000 0.026733 -0.000000
34195 5 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.015526
34196 6 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
34197 7 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000
34198 6 7
34199 0 0.000000 0.000000
34200 1 -0.000000 0.000000
34201 2 -0.000000 -0.000000
34202 3 -0.000000 -0.000000
34203 4 0.000000 -0.000000
34204 5 0.000000 -0.000000
34205 6 0.009267 -0.000000
34206 7 -0.000000 0.002049
34207Trace of the electron density: 7.000000
34208Extracting Spin-Density from 2-RDM (MULT=2) ... done
34209
34210-------------------
34211SPIN-DENSITY MATRIX
34212-------------------
34213
34214 0 1 2 3 4 5
34215 0 0.000193 0.000004 -0.000000 0.000008 0.000001 0.000239
34216 1 0.000004 -0.000003 -0.000000 -0.000007 0.000000 0.000044
34217 2 -0.000000 -0.000000 -0.000001 0.000004 -0.000039 -0.000000
34218 3 0.000008 -0.000007 0.000004 0.999613 0.000007 -0.000014
34219 4 0.000001 0.000000 -0.000039 0.000007 0.000001 -0.000000
34220 5 0.000239 0.000044 -0.000000 -0.000014 -0.000000 0.000003
34221 6 0.014800 0.000341 -0.000001 -0.000004 0.000000 0.000001
34222 7 0.000010 -0.000252 0.000000 -0.000000 -0.000000 0.000000
34223 6 7
34224 0 0.014800 0.000010
34225 1 0.000341 -0.000252
34226 2 -0.000001 0.000000
34227 3 -0.000004 -0.000000
34228 4 0.000000 -0.000000
34229 5 0.000001 0.000000
34230 6 0.000193 -0.000001
34231 7 -0.000001 0.000000
34232Trace of the spin density: 1.000000
34233
34234-----------------
34235ENERGY COMPONENTS
34236-----------------
34237
34238One electron energy : -1017.027821190 Eh -27674.7340 eV
34239Two electron energy : 341.599771442 Eh 9295.4024 eV
34240Nuclear repulsion energy : 146.202090937 Eh 3978.3612 eV
34241 ----------------
34242 -529.225958811
34243
34244Kinetic energy : 529.180257117 Eh 14399.7269 eV
34245Potential energy : -1058.406215927 Eh -28800.6973 eV
34246Virial ratio : -2.000086363
34247 ----------------
34248 -529.225958811
34249
34250Core energy : -516.906192975 Eh -14065.7326 eV
34251
34252
34253----------------------------
34254LOEWDIN REDUCED ACTIVE MOs
34255----------------------------
34256
34257 12 13 14 15 16 17
34258 -0.67133 -0.66489 -0.51659 -0.46546 -0.33584 -0.73849
34259 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
34260 -------- -------- -------- -------- -------- --------
34261 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
34262 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
34263 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
34264 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
34265 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
34266 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
34267 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
34268 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
34269 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
34270 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
34271 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
34272 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
34273 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
34274 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
34275 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
34276
34277 18 19 20 21 22 23
34278 -1.04736 -0.61310 -0.18105 0.52649 1.06257 0.80338
34279 1.98284 1.97285 1.00000 0.02673 0.01553 0.00927
34280 -------- -------- -------- -------- -------- --------
34281 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
34282 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
34283 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
34284 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
34285 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
34286 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
34287 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
34288 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
34289 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
34290 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
34291 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
34292 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
34293 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
34294 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
34295 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
34296 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
34297 4 O py 15.3 52.2 0.0 33.5 10.6 0.0
34298
34299 24 25 26 27 28 29
34300 1.87556 0.05996 0.15986 0.22547 0.27502 0.29592
34301 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
34302 -------- -------- -------- -------- -------- --------
34303 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
34304 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
34305 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
34306 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
34307 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
34308 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
34309 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
34310 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
34311 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
34312 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
34313 2 C pz 0.0 21.2 0.0 0.0 0.0 4.5
34314 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
34315 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
34316 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
34317 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
34318 3 P pz 0.0 18.8 0.0 0.0 0.0 11.1
34319 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
34320 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
34321 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
34322 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
34323 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
34324 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
34325 4 O px 6.0 0.0 0.3 3.5 7.1 0.0
34326 4 O dx2y2 10.7 0.0 0.1 0.0 0.0 0.0
34327 4 O dxy 33.1 0.0 0.0 0.0 0.0 0.0
34328 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
34329
34330
34331-------------------------------------------------------------
34332 Forming the transition density ... done in 0.000399 sec
34333-------------------------------------------------------------
34334
34335
34336
34337==========================================
34338CASSCF UV, CD spectra and dipole moments
34339==========================================
34340-------------------
34341ABSORPTION SPECTRUM
34342-------------------
34343
34344Center of mass = ( 0.0000, -0.0000, -0.0000)
34345Nuclear contribution to the dipole moment = -1.798488, -1.049181, 0.000035 au
34346
34347Calculating the Dipole integrals ... done
34348Transforming integrals ... done
34349Calculating the Linear Momentum integrals ... done
34350Transforming integrals ... done
34351Calculating the Angular Momentum integrals ... done
34352Transforming integrals ... done
34353
34354------------------------------------------------------------------------------
34355 DIPOLE MOMENTS
34356------------------------------------------------------------------------------
34357 Root Block TX TY TZ |T|
34358 (Debye) (Debye) (Debye) (Debye)
34359------------------------------------------------------------------------------
34360 0 0 -0.10022 -0.05673 -0.00008 0.11516
34361
34362--------------
34363CASSCF TIMINGS
34364--------------
34365
34366Total time ... 12.9 sec
34367Sum of individual times ... 12.7 sec ( 98.8%)
34368
34369Calculation of AO operators
34370 F(Core) operator ... 2.5 sec ( 19.8%)
34371 G(Act) operator ... 2.5 sec ( 19.6%)
34372 J(AO) operators ... 0.0 sec ( 0.0%)
34373Calculation of MO transformed quantities
34374 J(MO) operators ... 7.4 sec ( 57.1%)
34375 (pq|rs) integrals ... 0.0 sec ( 0.0%)
34376 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
34377Configuration interaction steps
34378 CI-setup phase ... 0.0 sec ( 0.1%)
34379 CI-solution phase ... 0.3 sec ( 2.0%)
34380 Generation of densities ... 0.0 sec ( 0.1%)
34381Orbital improvement steps
34382 Orbital gradient ... 0.0 sec ( 0.0%)
34383 O(1) converger ... 0.0 sec ( 0.0%)
34384Properties ... 0.0 sec ( 0.0%)
34385 SOC integral calculation ... 0.0 sec ( 0.0%)
34386 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
34387 SOC RMEs ... 0.0 sec ( 0.0%)
34388
34389Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
34390
34391------------------------- --------------------
34392FINAL SINGLE POINT ENERGY -529.225958810775
34393------------------------- --------------------
34394
34395
34396
34397 ************************************************************
34398 * Program running with 4 parallel MPI-processes *
34399 * working on a common directory *
34400 ************************************************************
34401------------------------------------------------------------------------------
34402 ORCA SCF GRADIENT CALCULATION
34403------------------------------------------------------------------------------
34404
34405Gradient of the Hartree-Fock SCF energy:
34406Hartree-Fock type ... CASSCF
34407Number of electrons in CAS ... 7
34408Number of orbitals in CAS ... 8
34409File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
34410Number of operators ... 1
34411Number of atoms ... 6
34412Basis set dimensions ... 159
34413Integral neglect threshold ... 1.0e-13
34414Integral primitive cutoff ... 1.0e-14
34415SHARK Integral package ... ON
34416
34417Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
34418HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
34419Two-Electron gradient (SHARK) ... done ( 6.4 sec)
34420
34421------------------
34422CARTESIAN GRADIENT
34423------------------
34424
34425 1 C : -0.000002482 -0.000013239 -0.000001048
34426 2 C : 0.000019607 -0.000003005 0.000009155
34427 3 C : 0.000009832 0.000019881 -0.000002982
34428 4 P : -0.000022543 -0.000002418 -0.000000003
34429 5 O : -0.000004413 -0.000001218 -0.000005122
34430 6 - : 0.000000000 0.000000000 0.000000000
34431
34432Difference to translation invariance:
34433 : 0.0000000000 0.0000000000 0.0000000000
34434
34435Difference to rotation invariance:
34436 : 0.0000094798 -0.0000163141 0.0000990580
34437
34438Norm of the cartesian gradient ... 0.0000414952
34439RMS gradient ... 0.0000097805
34440MAX gradient ... 0.0000225431
34441
34442-------
34443TIMINGS
34444-------
34445
34446Total SCF gradient time ... 6.506 sec
34447
34448One electron gradient .... 0.019 sec ( 0.3%)
34449Two electron gradient .... 6.391 sec ( 98.2%)
34450
34451Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
34452------------------------------------------------------------------------------
34453 ORCA GEOMETRY RELAXATION STEP
34454------------------------------------------------------------------------------
34455
34456Reading the OPT-File ....done
34457Number of atoms .... 6
34458Number of degrees of freedom .... 18
34459Current Energy .... -529.225958811 Eh
34460Current gradient norm .... 0.000041495 Eh/bohr
34461# of structures/gradients available .... 41
34462# of structures/gradients to be used .... 10
34463First structure used .... 31
34464Maximum allowed component of the step .... 0.300
34465Making redundant internal coordinates ... done
34466Evaluating the coordinates ... done
34467Calculating the B-matrix .... done
34468Evaluating the initial hessian ... done
34469Transforming the gradients ....done
34470Building the approximate hessian ....(BFGS)done
34471Eigenvalues of the approximate hessian:
34472 -440.442922 0.000110 0.550989 1.483972 3.282983 5.223449
34473 7.192669 8.427319 9.511098 13.059938 24.633048 29.639686
34474 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
34475
34476computing the step ....done
34477
34478The length of the step is .... 0.130689
34479Storing new coordinates ....done
34480The predicted energy change is .... -0.000000937
34481Previously predicted energy change .... -0.000000000
34482Actually observed energy change .... -0.000000018
34483Ratio of predicted to observed change .... 162.162093277
34484
34485 .--------------------.
34486 ----------------------|Geometry convergence|-------------------------
34487 Item value Tolerance Converged
34488 ---------------------------------------------------------------------
34489 Energy change -0.0000000182 0.0000000100 NO
34490 RMS gradient 0.0000097805 0.0000080000 NO
34491 MAX gradient 0.0000225431 0.0000300000 YES
34492 RMS step 0.0308036656 0.0001000000 NO
34493 MAX step 0.0847970879 0.0002000000 NO
34494 -------------------------------------------------------------------------
34495
34496The optimization has not yet converged - more geometry cycles are needed
34497
34498
34499 *************************************************************
34500 * GEOMETRY OPTIMIZATION CYCLE 42 *
34501 *************************************************************
34502---------------------------------
34503CARTESIAN COORDINATES (ANGSTROEM)
34504---------------------------------
34505 C -1.629408 -0.923859 0.006651
34506 C -0.544874 -0.299165 -0.002790
34507 C 0.540298 0.333358 -0.003704
34508 P 1.964913 1.128793 0.001500
34509 O -2.574715 -1.533094 -0.002224
34510 - -0.016924 -0.031814 -0.007973
34511
34512----------------------------
34513CARTESIAN COORDINATES (A.U.)
34514----------------------------
34515 NO LB ZA FRAG MASS X Y Z
34516 0 C 6.0000 0 12.011 -3.079136 -1.745840 0.012568
34517 1 C 6.0000 0 12.011 -1.029662 -0.565341 -0.005271
34518 2 C 6.0000 0 12.011 1.021014 0.629955 -0.007000
34519 3 P 15.0000 0 30.974 3.713148 2.133109 0.002835
34520 4 O 8.0000 0 15.999 -4.865505 -2.897128 -0.004203
34521 5 - 0.0000 0 0.000 -0.031982 -0.060121 -0.015067
34522
34523--------------------------------
34524INTERNAL COORDINATES (ANGSTROEM)
34525--------------------------------
34526 C 0 0 0 0.000000000000 0.00000000 0.00000000
34527 C 1 0 0 1.251617552375 0.00000000 0.00000000
34528 C 2 1 0 1.256058428883 179.51063787 0.00000000
34529 P 3 2 1 1.631647466611 178.91632546 115.11787828
34530 O 1 2 3 1.124655636063 177.00723600 215.74347549
34531 - 2 1 5 0.591805709454 176.91475528 344.12384475
34532
34533---------------------------
34534INTERNAL COORDINATES (A.U.)
34535---------------------------
34536 C 0 0 0 0.000000000000 0.00000000 0.00000000
34537 C 1 0 0 2.365214398398 0.00000000 0.00000000
34538 C 2 1 0 2.373606438793 179.51063787 0.00000000
34539 P 3 2 1 3.083366859002 178.91632546 115.11787828
34540 O 1 2 3 2.125291147130 177.00723600 215.74347549
34541 - 2 1 5 1.118350715359 176.91475528 344.12384475
34542
34543
34544
34545 ************************************************************
34546 * Program running with 4 parallel MPI-processes *
34547 * working on a common directory *
34548 ************************************************************
34549------------------------------------------------------------------------------
34550 ___
34551 / \ - P O W E R E D B Y -
34552 / \
34553 | | | _ _ __ _____ __ __
34554 | | | | | | | / \ | _ \ | | / |
34555 \ \/ | | | | / \ | | | | | | / /
34556 / \ \ | |__| | / /\ \ | |_| | | |/ /
34557 | | | | __ | / /__\ \ | / | \
34558 | | | | | | | | __ | | \ | |\ \
34559 \ / | | | | | | | | | |\ \ | | \ \
34560 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
34561
34562 - O R C A' S B I G F R I E N D -
34563 &
34564 - I N T E G R A L F E E D E R -
34565
34566 v1 FN, 2020, v2 2021
34567------------------------------------------------------------------------------
34568
34569
34570Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
34571----------------------
34572SHARK INTEGRAL PACKAGE
34573----------------------
34574
34575Number of atoms ... 6
34576Number of basis functions ... 208
34577Number of shells ... 92
34578Maximum angular momentum ... 3
34579Integral batch strategy ... SHARK/LIBINT Hybrid
34580RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
34581Printlevel ... 1
34582Contraction scheme used ... PARTIAL GENERAL contraction
34583Coulomb Range Separation ... NOT USED
34584Exchange Range Separation ... NOT USED
34585Finite Nucleus Model ... NOT USED
34586Auxiliary Coulomb fitting basis ... NOT available
34587Auxiliary J/K fitting basis ... NOT available
34588Auxiliary Correlation fitting basis ... NOT available
34589Auxiliary 'external' fitting basis ... NOT available
34590Integral threshold ... 1.000000e-13
34591Primitive cut-off ... 1.000000e-14
34592Primitive pair pre-selection threshold ... 1.000000e-14
34593
34594Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
34595Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
34596Organizing shell pair data ... done ( 0.0 sec)
34597Shell pair information
34598Total number of shell pairs ... 4278
34599Shell pairs after pre-screening ... 3163
34600Total number of primitive shell pairs ... 5062
34601Primitive shell pairs kept ... 3656
34602 la=0 lb=0: 889 shell pairs
34603 la=1 lb=0: 895 shell pairs
34604 la=1 lb=1: 207 shell pairs
34605 la=2 lb=0: 507 shell pairs
34606 la=2 lb=1: 208 shell pairs
34607 la=2 lb=2: 62 shell pairs
34608 la=3 lb=0: 234 shell pairs
34609 la=3 lb=1: 93 shell pairs
34610 la=3 lb=2: 53 shell pairs
34611 la=3 lb=3: 15 shell pairs
34612
34613Calculating one electron integrals ... done ( 0.0 sec)
34614Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 147.512242987579 Eh
34615
34616SHARK setup successfully completed in 0.2 seconds
34617
34618Maximum memory used throughout the entire GTOINT-calculation: 48.9 MB
34619
34620
34621 ************************************************************
34622 * Program running with 4 parallel MPI-processes *
34623 * working on a common directory *
34624 ************************************************************
34625
34626Diagonalization of the overlap matrix:
34627Smallest eigenvalue ... 1.664e-05
34628Time for diagonalization ... 0.004 sec
34629Threshold for overlap eigenvalues ... 1.000e-08
34630Number of eigenvalues below threshold ... 0
34631Time for construction of square roots ... 0.002 sec
34632Total time needed ... 0.006 sec
34633
34634
34635
34636 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
34637
34638
34639
34640 ************************************************************
34641 * Program running with 4 parallel MPI-processes *
34642 * working on a common directory *
34643 ************************************************************
34644-------------------------------------------------------------------------------
34645 ORCA-CASSCF
34646-------------------------------------------------------------------------------
34647
34648Setting up the integral package ... done
34649Building the CAS space ... done (1016 configurations for Mult=2)
34650----------------
34651GENERAL CI SETUP
34652----------------
34653
34654Checking configurations ... done
34655Determining NSOMO,NDOMO and NVMO ... done
34656Building up the tree ... done
34657Building N-1 electron tree ... done
34658Building RI configuration space ... done
34659Analyzing the RI configuration space ... done
34660Determining NDOMO,NSOMO,NVMO for RI space ... done
34661Determination of address arrays ... done
34662Looking for max. no of open shells ... done
34663Setting up coupling coefficient container ... Memory for address arrays ... done
34664Make address arrays ... done
34665Memory for buffers ... done
34666Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
34667Trivial cases - DOMO's ... done ( 0.0 MB)
34668Number of open shells ... 1
34669domo->virtual excitations ... done ( 0.0 MB)
34670domo->somo excitations ... done ( 0.0 MB)
34671somo->virtual excitations ... done ( 0.0 MB)
34672somo->somo excitations ... done ( 0.0 MB)
34673Number of open shells ... 3
34674domo->virtual excitations ... done ( 0.0 MB)
34675domo->somo excitations ... done ( 0.0 MB)
34676somo->virtual excitations ... done ( 0.0 MB)
34677somo->somo excitations ... done ( 0.0 MB)
34678Number of open shells ... 5
34679domo->virtual excitations ... done ( 0.0 MB)
34680domo->somo excitations ... done ( 0.0 MB)
34681somo->virtual excitations ... done ( 0.0 MB)
34682somo->somo excitations ... done ( 0.0 MB)
34683Number of open shells ... 7
34684domo->virtual excitations ... done ( 0.1 MB)
34685domo->somo excitations ... done ( 0.1 MB)
34686somo->virtual excitations ... done ( 0.1 MB)
34687somo->somo excitations ... done ( 0.1 MB)
34688Coupling container construction done
34689done
34690Now recording sub-block dimensions ... done
34691Memory used for TGeneralCI arrays = 0.7 MB
34692 Original space = 0.0
34693 RI space = 0.0
34694 Address arrays = 0.1
34695 Coupling coeffs = 0.5
34696Multiplicity ... 2
34697# of electrons ... 7
34698# of orbitals ... 8
34699# of roots requested ... 1
34700Configuration space:
34701# of configurations ... 1016
34702# of CSF's ... 2352
34703# of rejected configurations ... 0
34704Min. # of SOMOs ... 1
34705Max. # of SOMOs ... 7
34706Max. # of DOMOs ... 3
34707Max. # of VMOs ... 4
34708RI Configuration space:
34709# of configurations ... 1016
34710# of CSF's ... 2352
34711# of rejected configurations ... 0
34712Min. # of SOMOs ... 0
34713Max. # of SOMOs ... 7
34714Max. # of DOMOs ... 3
34715Max. # of VMOs ... 4
34716(N-1) Electron Configuration space:
34717# of configurations ... 784
34718CSF dimensions:
34719 1 SOMOs give 1 CSFs
34720 3 SOMOs give 2 CSFs
34721 5 SOMOs give 5 CSFs
34722 7 SOMOs give 14 CSFs
34723
34724
34725SYSTEM-SPECIFIC SETTINGS:
34726Number of active electrons ... 7
34727Number of active orbitals ... 8
34728Total number of electrons ... 41
34729Total number of orbitals ... 159
34730
34731Determined orbital ranges:
34732 Internal 0 - 16 ( 17 orbitals)
34733 Active 17 - 24 ( 8 orbitals)
34734 External 25 - 158 ( 134 orbitals)
34735Number of rotation parameters ... 3486
34736
34737CI-STEP:
34738CI strategy ... General CI
34739Number of multiplicity blocks ... 1
34740BLOCK 1 WEIGHT= 1.0000
34741 Multiplicity ... 2
34742 #(Configurations) ... 1016
34743 #(CSFs) ... 2352
34744 #(Roots) ... 1
34745 ROOT=0 WEIGHT= 1.000000
34746
34747 PrintLevel ... 1
34748 N(GuessMat) ... 512
34749 MaxDim(CI) ... 10
34750 MaxIter(CI) ... 64
34751 Energy Tolerance CI ... 1.00e-08
34752 Residual Tolerance CI ... 1.00e-08
34753 Shift(CI) ... 1.00e-04
34754
34755INTEGRAL-TRANSFORMATION-STEP:
34756 Algorithm ... EXACT
34757
34758ORBITAL-IMPROVEMENT-STEP:
34759 Algorithm ... SuperCI(PT)
34760 Default Parametrization ... CAYLEY
34761 Act-Act rotations ... depends on algorithm used
34762
34763 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
34764 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
34765
34766 MaxRot ... 2.00e-01
34767 Max. no of vectors (DIIS) ... 15
34768 DThresh (cut-off) metric ... 1.00e-06
34769 Switch step at gradient ... 3.00e-02
34770 Switch step at iteration ... 50
34771 Switch step to ... SuperCI(PT)
34772
34773SCF-SETTINGS:
34774 Incremental ... on
34775 RIJCOSX approximation ... off
34776 RI-JK approximation ... off
34777 AO integral handling ... DIRECT
34778 Integral Neglect Thresh ... 1.00e-13
34779 Primitive cutoff TCut ... 1.00e-14
34780 Energy convergence tolerance ... 1.00e-07
34781 Orbital gradient convergence ... 1.00e-05
34782 Max. number of iterations ... 75
34783
34784
34785FINAL ORBITALS:
34786 Active Orbitals ... natural
34787 Internal Orbitals ... canonical
34788 External Orbitals ... canonical
34789
34790------------------
34791CAS-SCF ITERATIONS
34792------------------
34793
34794
34795MACRO-ITERATION 1:
34796 --- Inactive Energy E0 = -516.78680131 Eh
34797CI-ITERATION 0:
34798 -529.188709369 0.027424114221 ( 0.00)
34799CI-ITERATION 1:
34800 -529.194412401 0.000147124986 ( 0.00)
34801CI-ITERATION 2:
34802 -529.194443290 0.000001600126 ( 0.00)
34803CI-ITERATION 3:
34804 -529.194443618 0.000000015738 ( 0.00)
34805CI-ITERATION 4:
34806 -529.194443622 0.000000000107 ( 0.00)
34807 CI-PROBLEM SOLVED
34808 DENSITIES MADE
34809
34810 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
34811
34812BLOCK 1 MULT= 2 NROOTS= 1
34813ROOT 0: E= -529.1944436217 Eh
34814 0.97333 [ 0]: 22210000
34815 0.00865 [ 24]: 22012000
34816 0.00759 [ 70]: 21111100
34817 0.00447 [ 634]: 02210020
34818 0.00312 [ 148]: 20210200
34819
34820 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
34821
34822 E(CAS)= -529.194443622 Eh DE= 0.000000e+00
34823 --- Energy gap subspaces: Ext-Act = -1.840 Act-Int = -0.722
34824 N(occ)= 1.99053 1.98318 1.97372 1.00000 0.02609 0.01485 0.00947 0.00216
34825 ||g|| = 1.283563e+00 Max(G)= -4.665803e-01 Rot=24,1
34826 --- Orbital Update [SuperCI(PT)]
34827 --- Canonicalize Internal Space
34828 --- Canonicalize External Space
34829 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.090200690 Max(X)(24,11) = 0.030907890
34830 --- SFit(Active Orbitals)
34831
34832MACRO-ITERATION 2:
34833 --- Inactive Energy E0 = -516.84504114 Eh
34834CI-ITERATION 0:
34835 -529.214507008 0.026750349030 ( 0.00)
34836CI-ITERATION 1:
34837 -529.220080416 0.000145720320 ( 0.00)
34838CI-ITERATION 2:
34839 -529.220110801 0.000001579729 ( 0.00)
34840CI-ITERATION 3:
34841 -529.220111123 0.000000015759 ( 0.00)
34842CI-ITERATION 4:
34843 -529.220111127 0.000000000107 ( 0.00)
34844 CI-PROBLEM SOLVED
34845 DENSITIES MADE
34846 E(CAS)= -529.220111127 Eh DE= -2.566750e-02
34847 --- Energy gap subspaces: Ext-Act = -1.844 Act-Int = -0.711
34848 N(occ)= 1.99059 1.98329 1.97371 1.00000 0.02603 0.01487 0.00940 0.00210
34849 ||g|| = 3.123826e-01 Max(G)= -9.676220e-02 Rot=149,11
34850 --- Orbital Update [SuperCI(PT)]
34851 --- Canonicalize Internal Space
34852 --- Canonicalize External Space
34853 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.033107878 Max(X)(17,16) = -0.012173401
34854 --- SFit(Active Orbitals)
34855
34856MACRO-ITERATION 3:
34857 --- Inactive Energy E0 = -516.83544481 Eh
34858CI-ITERATION 0:
34859 -529.217030465 0.026781963674 ( 0.00)
34860CI-ITERATION 1:
34861 -529.222608715 0.000144542340 ( 0.00)
34862CI-ITERATION 2:
34863 -529.222638802 0.000001564117 ( 0.00)
34864CI-ITERATION 3:
34865 -529.222639121 0.000000015440 ( 0.00)
34866CI-ITERATION 4:
34867 -529.222639124 0.000000000103 ( 0.00)
34868 CI-PROBLEM SOLVED
34869 DENSITIES MADE
34870 E(CAS)= -529.222639124 Eh DE= -2.527998e-03
34871 --- Energy gap subspaces: Ext-Act = -1.840 Act-Int = -0.719
34872 N(occ)= 1.99059 1.98332 1.97377 1.00000 0.02598 0.01483 0.00940 0.00211
34873 ||g|| = 8.416425e-02 Max(G)= -4.139302e-02 Rot=24,11
34874 --- Orbital Update [SuperCI(PT)]
34875 --- Canonicalize Internal Space
34876 --- Canonicalize External Space
34877 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.014266090 Max(X)(17,16) = -0.004491919
34878 --- SFit(Active Orbitals)
34879
34880MACRO-ITERATION 4:
34881 --- Inactive Energy E0 = -516.83048263 Eh
34882CI-ITERATION 0:
34883 -529.217538538 0.026783256450 ( 0.00)
34884CI-ITERATION 1:
34885 -529.223109163 0.000143858557 ( 0.00)
34886CI-ITERATION 2:
34887 -529.223139029 0.000001556770 ( 0.00)
34888CI-ITERATION 3:
34889 -529.223139347 0.000000015352 ( 0.00)
34890CI-ITERATION 4:
34891 -529.223139350 0.000000000102 ( 0.00)
34892 CI-PROBLEM SOLVED
34893 DENSITIES MADE
34894 E(CAS)= -529.223139350 Eh DE= -5.002255e-04
34895 --- Energy gap subspaces: Ext-Act = -1.844 Act-Int = -0.720
34896 N(occ)= 1.99058 1.98335 1.97381 1.00000 0.02596 0.01479 0.00941 0.00210
34897 ||g|| = 4.581280e-02 Max(G)= -1.335099e-02 Rot=24,11
34898 --- Orbital Update [SuperCI(PT)]
34899 --- Canonicalize Internal Space
34900 --- Canonicalize External Space
34901 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.010008324 Max(X)(17,16) = -0.004752636
34902 --- SFit(Active Orbitals)
34903
34904MACRO-ITERATION 5:
34905 --- Inactive Energy E0 = -516.82488281 Eh
34906CI-ITERATION 0:
34907 -529.217765520 0.026825961964 ( 0.00)
34908CI-ITERATION 1:
34909 -529.223333306 0.000143274158 ( 0.00)
34910CI-ITERATION 2:
34911 -529.223362975 0.000001550891 ( 0.00)
34912CI-ITERATION 3:
34913 -529.223363291 0.000000015230 ( 0.00)
34914CI-ITERATION 4:
34915 -529.223363294 0.000000000101 ( 0.00)
34916 CI-PROBLEM SOLVED
34917 DENSITIES MADE
34918 E(CAS)= -529.223363294 Eh DE= -2.239441e-04
34919 --- Energy gap subspaces: Ext-Act = -1.848 Act-Int = -0.723
34920 N(occ)= 1.99057 1.98340 1.97386 1.00000 0.02592 0.01474 0.00942 0.00209
34921 ||g|| = 2.184595e-02 Max(G)= -5.294272e-03 Rot=24,14
34922 --- Orbital Update [SuperCI(PT)]
34923 --- Canonicalize Internal Space
34924 --- Canonicalize External Space
34925 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007921438 Max(X)(17,16) = -0.004130932
34926 --- SFit(Active Orbitals)
34927
34928MACRO-ITERATION 6:
34929 --- Inactive Energy E0 = -516.81942796 Eh
34930CI-ITERATION 0:
34931 -529.217825662 0.026875475810 ( 0.00)
34932CI-ITERATION 1:
34933 -529.223395178 0.000143142636 ( 0.00)
34934CI-ITERATION 2:
34935 -529.223424778 0.000001551156 ( 0.00)
34936CI-ITERATION 3:
34937 -529.223425094 0.000000015218 ( 0.00)
34938CI-ITERATION 4:
34939 -529.223425097 0.000000000101 ( 0.00)
34940 CI-PROBLEM SOLVED
34941 DENSITIES MADE
34942 E(CAS)= -529.223425097 Eh DE= -6.180261e-05
34943 --- Energy gap subspaces: Ext-Act = -1.852 Act-Int = -0.725
34944 N(occ)= 1.99056 1.98342 1.97390 1.00000 0.02589 0.01471 0.00943 0.00209
34945 ||g|| = 8.208549e-03 Max(G)= -3.369322e-03 Rot=24,14
34946 --- Orbital Update [SuperCI(PT)]
34947 --- Canonicalize Internal Space
34948 --- Canonicalize External Space
34949 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007268260 Max(X)(17,16) = -0.003739450
34950 --- SFit(Active Orbitals)
34951
34952MACRO-ITERATION 7:
34953 --- Inactive Energy E0 = -516.81771654 Eh
34954CI-ITERATION 0:
34955 -529.217832926 0.026890898775 ( 0.00)
34956CI-ITERATION 1:
34957 -529.223403357 0.000143196185 ( 0.00)
34958CI-ITERATION 2:
34959 -529.223432964 0.000001552594 ( 0.00)
34960CI-ITERATION 3:
34961 -529.223433280 0.000000015230 ( 0.00)
34962CI-ITERATION 4:
34963 -529.223433283 0.000000000101 ( 0.00)
34964 CI-PROBLEM SOLVED
34965 DENSITIES MADE
34966 E(CAS)= -529.223433283 Eh DE= -8.186221e-06
34967 --- Energy gap subspaces: Ext-Act = -1.852 Act-Int = -0.726
34968 N(occ)= 1.99055 1.98342 1.97391 1.00000 0.02589 0.01471 0.00943 0.00209
34969 ||g|| = 5.760660e-03 Max(G)= -2.003322e-03 Rot=24,14
34970 --- Orbital Update [SuperCI(PT)]
34971 --- Canonicalize Internal Space
34972 --- Canonicalize External Space
34973 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007657106 Max(X)(17,16) = -0.003989026
34974 --- SFit(Active Orbitals)
34975
34976MACRO-ITERATION 8:
34977 --- Inactive Energy E0 = -516.81898751 Eh
34978CI-ITERATION 0:
34979 -529.217824009 0.026876163802 ( 0.00)
34980CI-ITERATION 1:
34981 -529.223393938 0.000142950634 ( 0.00)
34982CI-ITERATION 2:
34983 -529.223423483 0.000001547823 ( 0.00)
34984CI-ITERATION 3:
34985 -529.223423798 0.000000015166 ( 0.00)
34986CI-ITERATION 4:
34987 -529.223423801 0.000000000100 ( 0.00)
34988 CI-PROBLEM SOLVED
34989 DENSITIES MADE
34990 E(CAS)= -529.223423801 Eh DE= 9.482008e-06
34991 --- Energy gap subspaces: Ext-Act = -1.851 Act-Int = -0.725
34992 N(occ)= 1.99056 1.98342 1.97391 1.00000 0.02588 0.01471 0.00943 0.00209
34993 ||g|| = 9.027788e-03 Max(G)= -2.444078e-03 Rot=149,14
34994 --- Orbital Update [SuperCI(PT)]
34995 --- Canonicalize Internal Space
34996 --- Canonicalize External Space
34997 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005788056 Max(X)(17,16) = -0.002916193
34998 --- SFit(Active Orbitals)
34999
35000MACRO-ITERATION 9:
35001 --- Inactive Energy E0 = -516.81769654 Eh
35002CI-ITERATION 0:
35003 -529.217825773 0.026876768817 ( 0.00)
35004CI-ITERATION 1:
35005 -529.223395853 0.000142898317 ( 0.00)
35006CI-ITERATION 2:
35007 -529.223425378 0.000001546266 ( 0.00)
35008CI-ITERATION 3:
35009 -529.223425692 0.000000015138 ( 0.00)
35010CI-ITERATION 4:
35011 -529.223425695 0.000000000100 ( 0.00)
35012 CI-PROBLEM SOLVED
35013 DENSITIES MADE
35014 E(CAS)= -529.223425695 Eh DE= -1.893784e-06
35015 --- Energy gap subspaces: Ext-Act = -1.852 Act-Int = -0.726
35016 N(occ)= 1.99057 1.98342 1.97392 1.00000 0.02588 0.01470 0.00942 0.00209
35017 ||g|| = 6.424000e-03 Max(G)= -2.667888e-03 Rot=24,14
35018 --- Orbital Update [SuperCI(PT)]
35019 --- Canonicalize Internal Space
35020 --- Canonicalize External Space
35021 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002715846 Max(X)(18,9) = 0.000950186
35022 --- SFit(Active Orbitals)
35023
35024MACRO-ITERATION 10:
35025 --- Inactive Energy E0 = -516.81425929 Eh
35026CI-ITERATION 0:
35027 -529.217830476 0.026897594113 ( 0.00)
35028CI-ITERATION 1:
35029 -529.223401122 0.000143129749 ( 0.00)
35030CI-ITERATION 2:
35031 -529.223430701 0.000001550163 ( 0.00)
35032CI-ITERATION 3:
35033 -529.223431016 0.000000015186 ( 0.00)
35034CI-ITERATION 4:
35035 -529.223431019 0.000000000100 ( 0.00)
35036 CI-PROBLEM SOLVED
35037 DENSITIES MADE
35038 E(CAS)= -529.223431019 Eh DE= -5.324295e-06
35039 --- Energy gap subspaces: Ext-Act = -1.853 Act-Int = -0.727
35040 N(occ)= 1.99057 1.98342 1.97392 1.00000 0.02588 0.01470 0.00942 0.00209
35041 ||g|| = 3.691733e-03 Max(G)= 1.299053e-03 Rot=24,16
35042 --- Orbital Update [SuperCI(PT)]
35043 --- Canonicalize Internal Space
35044 --- Canonicalize External Space
35045 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001671061 Max(X)(18,9) = 0.000556451
35046 --- SFit(Active Orbitals)
35047
35048MACRO-ITERATION 11:
35049 --- Inactive Energy E0 = -516.81161789 Eh
35050CI-ITERATION 0:
35051 -529.217831354 0.026922478494 ( 0.00)
35052CI-ITERATION 1:
35053 -529.223402864 0.000143332135 ( 0.00)
35054CI-ITERATION 2:
35055 -529.223432490 0.000001553718 ( 0.00)
35056CI-ITERATION 3:
35057 -529.223432805 0.000000015233 ( 0.00)
35058CI-ITERATION 4:
35059 -529.223432808 0.000000000101 ( 0.00)
35060 CI-PROBLEM SOLVED
35061 DENSITIES MADE
35062 E(CAS)= -529.223432808 Eh DE= -1.789261e-06
35063 --- Energy gap subspaces: Ext-Act = -1.854 Act-Int = -0.728
35064 N(occ)= 1.99057 1.98342 1.97392 1.00000 0.02588 0.01469 0.00942 0.00209
35065 ||g|| = 1.575410e-03 Max(G)= 4.172432e-04 Rot=149,16
35066 --- Orbital Update [SuperCI(PT)]
35067 --- Canonicalize Internal Space
35068 --- Canonicalize External Space
35069 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001219718 Max(X)(86,24) = 0.000362297
35070 --- SFit(Active Orbitals)
35071
35072MACRO-ITERATION 12:
35073 --- Inactive Energy E0 = -516.81006808 Eh
35074CI-ITERATION 0:
35075 -529.217830706 0.026942771021 ( 0.00)
35076CI-ITERATION 1:
35077 -529.223403165 0.000143467662 ( 0.00)
35078CI-ITERATION 2:
35079 -529.223432823 0.000001555988 ( 0.00)
35080CI-ITERATION 3:
35081 -529.223433138 0.000000015264 ( 0.00)
35082CI-ITERATION 4:
35083 -529.223433142 0.000000000101 ( 0.00)
35084 CI-PROBLEM SOLVED
35085 DENSITIES MADE
35086 E(CAS)= -529.223433142 Eh DE= -3.333711e-07
35087 --- Energy gap subspaces: Ext-Act = -1.855 Act-Int = -0.728
35088 N(occ)= 1.99057 1.98342 1.97392 1.00000 0.02588 0.01469 0.00942 0.00209
35089 ||g|| = 1.069740e-03 Max(G)= -4.746753e-04 Rot=24,11
35090 --- Orbital Update [SuperCI(PT)]
35091 --- Canonicalize Internal Space
35092 --- Canonicalize External Space
35093 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000985262 Max(X)(86,24) = 0.000316491
35094 --- SFit(Active Orbitals)
35095
35096MACRO-ITERATION 13:
35097 --- Inactive Energy E0 = -516.80862992 Eh
35098CI-ITERATION 0:
35099 -529.217829797 0.026963289951 ( 0.00)
35100CI-ITERATION 1:
35101 -529.223403329 0.000143592241 ( 0.00)
35102CI-ITERATION 2:
35103 -529.223433013 0.000001558004 ( 0.00)
35104CI-ITERATION 3:
35105 -529.223433329 0.000000015289 ( 0.00)
35106CI-ITERATION 4:
35107 -529.223433333 0.000000000101 ( 0.00)
35108 CI-PROBLEM SOLVED
35109 DENSITIES MADE
35110 E(CAS)= -529.223433333 Eh DE= -1.910093e-07
35111 --- Energy gap subspaces: Ext-Act = -1.856 Act-Int = -0.729
35112 N(occ)= 1.99057 1.98343 1.97392 1.00000 0.02588 0.01469 0.00942 0.00209
35113 ||g|| = 8.877662e-04 Max(G)= -3.384630e-04 Rot=24,16
35114 --- Orbital Update [SuperCI(PT)]
35115 --- Canonicalize Internal Space
35116 --- Canonicalize External Space
35117 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000904875 Max(X)(25,23) = 0.000327658
35118 --- SFit(Active Orbitals)
35119
35120MACRO-ITERATION 14:
35121 --- Inactive Energy E0 = -516.80841052 Eh
35122CI-ITERATION 0:
35123 -529.217829703 0.026966065641 ( 0.00)
35124CI-ITERATION 1:
35125 -529.223403383 0.000143625870 ( 0.00)
35126CI-ITERATION 2:
35127 -529.223433075 0.000001558434 ( 0.00)
35128CI-ITERATION 3:
35129 -529.223433391 0.000000015295 ( 0.00)
35130CI-ITERATION 4:
35131 -529.223433394 0.000000000101 ( 0.00)
35132 CI-PROBLEM SOLVED
35133 DENSITIES MADE
35134 E(CAS)= -529.223433394 Eh DE= -6.121547e-08
35135 --- Energy gap subspaces: Ext-Act = -1.856 Act-Int = -0.729
35136 N(occ)= 1.99057 1.98343 1.97392 1.00000 0.02588 0.01469 0.00942 0.00209
35137 ||g|| = 7.346414e-04 Max(G)= -2.024106e-04 Rot=24,11
35138 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
35139 --- FINALIZING ORBITALS ---
35140 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
35141 --- Forming Natural Orbitals
35142 --- Canonicalize Internal Space
35143 --- Canonicalize External Space
35144
35145MACRO-ITERATION 15:
35146 --- Inactive Energy E0 = -516.80841052 Eh
35147 --- All densities will be recomputed
35148CI-ITERATION 0:
35149 -529.217824669 0.027010625688 ( 0.00)
35150CI-ITERATION 1:
35151 -529.223404065 0.000140960980 ( 0.00)
35152CI-ITERATION 2:
35153 -529.223433083 0.000001520076 ( 0.00)
35154CI-ITERATION 3:
35155 -529.223433391 0.000000014808 ( 0.00)
35156CI-ITERATION 4:
35157 -529.223433394 0.000000000096 ( 0.00)
35158 CI-PROBLEM SOLVED
35159 DENSITIES MADE
35160 E(CAS)= -529.223433394 Eh DE= 5.798029e-12
35161 --- Energy gap subspaces: Ext-Act = -1.858 Act-Int = -0.729
35162 N(occ)= 1.99059 1.98396 1.97422 1.00000 0.02538 0.01440 0.00941 0.00204
35163 ||g|| = 7.345952e-04 Max(G)= -2.162426e-04 Rot=149,11
35164 --- Number of divergent steps = 1
35165--------------
35166CASSCF RESULTS
35167--------------
35168
35169Final CASSCF energy : -529.223433394 Eh -14400.9018 eV
35170
35171
35172---------------------------------------------
35173CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
35174---------------------------------------------
35175
35176ROOT 0: E= -529.2234333937 Eh
35177 0.97447 [ 0]: 22210000
35178 0.00860 [ 24]: 22012000
35179 0.00752 [ 70]: 21111100
35180 0.00445 [ 634]: 02210020
35181 0.00309 [ 148]: 20210200
35182
35183
35184--------------
35185DENSITY MATRIX
35186--------------
35187
35188 0 1 2 3 4 5
35189 0 1.990588 0.000000 -0.000000 -0.000000 0.000000 0.000000
35190 1 0.000000 1.983962 0.000000 0.000000 -0.000000 -0.000000
35191 2 -0.000000 0.000000 1.974218 0.000000 -0.000000 0.000000
35192 3 -0.000000 0.000000 0.000000 1.000000 -0.000000 -0.000000
35193 4 0.000000 -0.000000 -0.000000 -0.000000 0.025381 -0.000000
35194 5 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.014397
35195 6 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
35196 7 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
35197 6 7
35198 0 0.000000 0.000000
35199 1 -0.000000 -0.000000
35200 2 -0.000000 0.000000
35201 3 0.000000 0.000000
35202 4 0.000000 -0.000000
35203 5 0.000000 -0.000000
35204 6 0.009412 0.000000
35205 7 0.000000 0.002041
35206Trace of the electron density: 7.000000
35207Extracting Spin-Density from 2-RDM (MULT=2) ... done
35208
35209-------------------
35210SPIN-DENSITY MATRIX
35211-------------------
35212
35213 0 1 2 3 4 5
35214 0 0.000199 0.000004 -0.000001 0.000006 -0.000037 -0.000252
35215 1 0.000004 -0.000003 0.000000 -0.000003 -0.000004 -0.000098
35216 2 -0.000001 0.000000 -0.000001 0.000002 0.000017 -0.000007
35217 3 0.000006 -0.000003 0.000002 0.999602 -0.000003 0.000013
35218 4 -0.000037 -0.000004 0.000017 -0.000003 0.000001 -0.000000
35219 5 -0.000252 -0.000098 -0.000007 0.000013 -0.000000 0.000003
35220 6 0.015009 0.000365 -0.000007 -0.000003 -0.000001 -0.000001
35221 7 -0.000013 0.000236 -0.000000 -0.000001 0.000000 0.000000
35222 6 7
35223 0 0.015009 -0.000013
35224 1 0.000365 0.000236
35225 2 -0.000007 -0.000000
35226 3 -0.000003 -0.000001
35227 4 -0.000001 0.000000
35228 5 -0.000001 0.000000
35229 6 0.000199 0.000000
35230 7 0.000000 0.000000
35231Trace of the spin density: 1.000000
35232
35233-----------------
35234ENERGY COMPONENTS
35235-----------------
35236
35237One electron energy : -1019.613687502 Eh -27745.0990 eV
35238Two electron energy : 342.878011121 Eh 9330.1850 eV
35239Nuclear repulsion energy : 147.512242988 Eh 4014.0122 eV
35240 ----------------
35241 -529.223433394
35242
35243Kinetic energy : 529.413276599 Eh 14406.0676 eV
35244Potential energy : -1058.636709993 Eh -28806.9694 eV
35245Virial ratio : -1.999641408
35246 ----------------
35247 -529.223433394
35248
35249Core energy : -516.808410522 Eh -14063.0718 eV
35250
35251
35252----------------------------
35253LOEWDIN REDUCED ACTIVE MOs
35254----------------------------
35255
35256 12 13 14 15 16 17
35257 -0.67353 -0.67082 -0.52059 -0.46625 -0.33640 -0.73630
35258 2.00000 2.00000 2.00000 2.00000 2.00000 1.99059
35259 -------- -------- -------- -------- -------- --------
35260 0 C pz 29.7 0.0 0.0 1.6 0.0 0.0
35261 0 C py 0.0 0.0 9.8 0.0 7.6 0.0
35262 0 C dxz 2.2 0.0 0.0 5.9 0.0 0.0
35263 1 C pz 6.0 0.0 0.0 36.1 0.0 0.0
35264 1 C px 0.0 0.3 10.5 0.0 2.3 1.7
35265 1 C py 0.0 0.1 31.3 0.0 7.0 0.6
35266 2 C s 0.0 1.5 0.0 0.0 0.0 18.2
35267 2 C pz 1.2 0.0 0.0 34.0 0.0 0.0
35268 2 C px 0.0 6.8 7.3 0.0 2.5 23.6
35269 2 C py 0.0 2.2 22.6 0.0 8.1 7.5
35270 2 C dx2y2 0.0 0.2 0.9 0.0 6.4 0.0
35271 3 P s 0.0 73.9 0.0 0.0 0.0 1.4
35272 3 P px 0.0 10.3 1.5 0.0 13.0 30.1
35273 3 P py 0.0 3.3 4.6 0.0 41.5 9.6
35274 4 O pz 55.7 0.0 0.0 10.0 0.0 0.0
35275
35276 18 19 20 21 22 23
35277 -1.06583 -0.61858 -0.18045 0.55149 1.12757 0.79761
35278 1.98396 1.97422 1.00000 0.02538 0.01440 0.00941
35279 -------- -------- -------- -------- -------- --------
35280 0 C s 10.5 0.0 0.0 0.0 13.0 0.0
35281 0 C px 16.0 4.6 0.0 8.5 10.6 0.0
35282 0 C py 6.9 10.3 0.0 20.5 4.8 0.0
35283 0 C dx2y2 0.1 8.0 0.0 2.5 1.5 0.0
35284 0 C dxy 0.4 1.9 0.0 0.9 6.1 0.0
35285 1 C pz 0.0 0.0 8.2 0.0 0.0 0.0
35286 2 C s 0.0 0.0 0.0 0.0 0.0 19.8
35287 2 C pz 0.0 0.0 5.9 0.0 0.0 0.0
35288 2 C px 0.0 0.1 0.0 0.3 0.1 21.8
35289 2 C py 0.0 0.4 0.0 1.0 0.0 6.9
35290 2 C dxz 0.0 0.0 7.0 0.0 0.0 0.0
35291 3 P pz 0.0 0.0 66.6 0.0 0.0 0.0
35292 3 P px 0.0 0.2 0.0 0.9 0.0 24.9
35293 3 P py 0.0 0.6 0.0 2.8 0.0 7.8
35294 4 O s 2.1 0.0 0.0 0.0 5.7 0.0
35295 4 O px 44.3 18.6 0.0 12.0 30.7 0.0
35296 4 O py 16.0 50.9 0.0 33.2 11.1 0.0
35297
35298 24 25 26 27 28 29
35299 1.92092 0.06322 0.16298 0.22408 0.27092 0.30595
35300 0.00204 0.00000 0.00000 0.00000 0.00000 0.00000
35301 -------- -------- -------- -------- -------- --------
35302 0 C s 4.0 0.0 0.0 13.2 3.0 0.0
35303 0 C pz 0.0 18.8 0.0 0.0 0.0 23.0
35304 0 C px 5.6 0.0 0.1 3.5 19.9 0.0
35305 0 C py 2.3 0.0 0.1 1.0 5.8 0.0
35306 0 C dxy 10.3 0.0 0.8 1.0 0.2 0.0
35307 1 C s 0.9 0.0 0.0 9.8 2.8 0.0
35308 1 C pz 0.0 1.4 0.0 0.0 0.0 13.4
35309 1 C px 1.1 0.0 1.9 4.4 9.7 0.0
35310 1 C py 0.3 0.0 6.0 1.5 3.1 0.0
35311 1 C dxz 0.0 10.0 0.0 0.0 0.0 1.2
35312 2 C pz 0.0 22.1 0.0 0.0 0.0 3.7
35313 2 C px 0.1 0.0 6.4 9.2 0.2 0.0
35314 2 C py 0.0 0.0 19.6 2.9 0.1 0.0
35315 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.4
35316 3 P s 0.0 0.0 0.0 8.5 12.3 0.0
35317 3 P pz 0.0 18.7 0.0 0.0 0.0 11.7
35318 3 P px 0.0 0.0 6.8 17.7 17.0 0.0
35319 3 P py 0.0 0.0 21.6 5.0 5.5 0.0
35320 3 P dxz 0.0 7.1 0.0 0.0 0.0 13.6
35321 3 P dx2y2 0.0 0.0 15.9 0.7 0.6 0.0
35322 3 P dxy 0.0 0.0 6.0 1.3 1.7 0.0
35323 4 O pz 0.0 9.2 0.0 0.0 0.0 8.2
35324 4 O px 5.8 0.0 0.5 4.0 6.5 0.0
35325 4 O dx2y2 8.3 0.0 0.1 0.0 0.0 0.0
35326 4 O dxy 35.9 0.0 0.0 0.0 0.0 0.0
35327 4 O f-3 5.5 0.0 0.0 0.0 0.0 0.0
35328
35329
35330-------------------------------------------------------------
35331 Forming the transition density ... done in 0.000389 sec
35332-------------------------------------------------------------
35333
35334
35335
35336==========================================
35337CASSCF UV, CD spectra and dipole moments
35338==========================================
35339-------------------
35340ABSORPTION SPECTRUM
35341-------------------
35342
35343Center of mass = ( 0.0010, -0.0057, 0.0003)
35344Nuclear contribution to the dipole moment = -1.793265, -1.033895, -0.001238 au
35345
35346Calculating the Dipole integrals ... done
35347Transforming integrals ... done
35348Calculating the Linear Momentum integrals ... done
35349Transforming integrals ... done
35350Calculating the Angular Momentum integrals ... done
35351Transforming integrals ... done
35352
35353------------------------------------------------------------------------------
35354 DIPOLE MOMENTS
35355------------------------------------------------------------------------------
35356 Root Block TX TY TZ |T|
35357 (Debye) (Debye) (Debye) (Debye)
35358------------------------------------------------------------------------------
35359 0 0 -0.19846 -0.04167 0.02527 0.20435
35360
35361--------------
35362CASSCF TIMINGS
35363--------------
35364
35365Total time ... 62.9 sec
35366Sum of individual times ... 62.6 sec ( 99.7%)
35367
35368Calculation of AO operators
35369 F(Core) operator ... 11.9 sec ( 19.0%)
35370 G(Act) operator ... 11.8 sec ( 18.8%)
35371 J(AO) operators ... 0.0 sec ( 0.0%)
35372Calculation of MO transformed quantities
35373 J(MO) operators ... 37.4 sec ( 59.6%)
35374 (pq|rs) integrals ... 0.0 sec ( 0.0%)
35375 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
35376Configuration interaction steps
35377 CI-setup phase ... 0.0 sec ( 0.0%)
35378 CI-solution phase ... 1.3 sec ( 2.1%)
35379 Generation of densities ... 0.0 sec ( 0.1%)
35380Orbital improvement steps
35381 Orbital gradient ... 0.0 sec ( 0.0%)
35382 O(1) converger ... 0.1 sec ( 0.1%)
35383Properties ... 0.0 sec ( 0.0%)
35384 SOC integral calculation ... 0.0 sec ( 0.0%)
35385 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
35386 SOC RMEs ... 0.0 sec ( 0.0%)
35387
35388Maximum memory used throughout the entire CASSCF-calculation: 113.5 MB
35389
35390------------------------- --------------------
35391FINAL SINGLE POINT ENERGY -529.223433393744
35392------------------------- --------------------
35393
35394
35395
35396 ************************************************************
35397 * Program running with 4 parallel MPI-processes *
35398 * working on a common directory *
35399 ************************************************************
35400------------------------------------------------------------------------------
35401 ORCA SCF GRADIENT CALCULATION
35402------------------------------------------------------------------------------
35403
35404Gradient of the Hartree-Fock SCF energy:
35405Hartree-Fock type ... CASSCF
35406Number of electrons in CAS ... 7
35407Number of orbitals in CAS ... 8
35408File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
35409Number of operators ... 1
35410Number of atoms ... 6
35411Basis set dimensions ... 159
35412Integral neglect threshold ... 1.0e-13
35413Integral primitive cutoff ... 1.0e-14
35414SHARK Integral package ... ON
35415
35416Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
35417HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
35418Two-Electron gradient (SHARK) ... done ( 6.5 sec)
35419
35420------------------
35421CARTESIAN GRADIENT
35422------------------
35423
35424 1 C : -0.004125228 0.003543928 0.002137729
35425 2 C : -0.033598950 -0.023270231 -0.000807528
35426 3 C : -0.009937694 -0.004665128 -0.000437421
35427 4 P : 0.002596053 0.000574918 0.000194307
35428 5 O : 0.045065819 0.023816513 -0.001087087
35429 6 - : 0.000000000 0.000000000 0.000000000
35430
35431Difference to translation invariance:
35432 : 0.0000000000 -0.0000000000 0.0000000000
35433
35434Difference to rotation invariance:
35435 : -0.0000886566 0.0001995726 -0.0003723079
35436
35437Norm of the cartesian gradient ... 0.0665758847
35438RMS gradient ... 0.0156920865
35439MAX gradient ... 0.0450658193
35440
35441-------
35442TIMINGS
35443-------
35444
35445Total SCF gradient time ... 6.628 sec
35446
35447One electron gradient .... 0.028 sec ( 0.4%)
35448Two electron gradient .... 6.485 sec ( 97.8%)
35449
35450Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
35451------------------------------------------------------------------------------
35452 ORCA GEOMETRY RELAXATION STEP
35453------------------------------------------------------------------------------
35454
35455Reading the OPT-File ....done
35456Number of atoms .... 6
35457Number of degrees of freedom .... 18
35458Current Energy .... -529.223433394 Eh
35459Current gradient norm .... 0.066575885 Eh/bohr
35460# of structures/gradients available .... 42
35461# of structures/gradients to be used .... 10
35462First structure used .... 32
35463Maximum allowed component of the step .... 0.300
35464Making redundant internal coordinates ... done
35465Evaluating the coordinates ... done
35466Calculating the B-matrix .... done
35467Evaluating the initial hessian ... done
35468Transforming the gradients ....done
35469Building the approximate hessian ....(BFGS)done
35470Eigenvalues of the approximate hessian:
35471 -437.999490 0.208559 0.636234 1.728548 3.310662 5.089818
35472 7.116837 9.283347 9.937922 13.262782 25.031832 67.808461
35473 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
35474
35475computing the step ....done
35476
35477The length of the step is .... 0.130629
35478Storing new coordinates ....done
35479The predicted energy change is .... -0.002537276
35480Previously predicted energy change .... -0.000000937
35481Actually observed energy change .... 0.002525417
35482Ratio of predicted to observed change .... -2694.824476972
35483
35484 .--------------------.
35485 ----------------------|Geometry convergence|-------------------------
35486 Item value Tolerance Converged
35487 ---------------------------------------------------------------------
35488 Energy change 0.0025254170 0.0000000100 NO
35489 RMS gradient 0.0156920865 0.0000080000 NO
35490 MAX gradient 0.0450658193 0.0000300000 NO
35491 RMS step 0.0307894803 0.0001000000 NO
35492 MAX step 0.0847618770 0.0002000000 NO
35493 -------------------------------------------------------------------------
35494
35495The optimization has not yet converged - more geometry cycles are needed
35496
35497
35498 *************************************************************
35499 * GEOMETRY OPTIMIZATION CYCLE 43 *
35500 *************************************************************
35501---------------------------------
35502CARTESIAN COORDINATES (ANGSTROEM)
35503---------------------------------
35504 C -1.630424 -0.950845 0.000005
35505 C -0.524229 -0.307401 0.000055
35506 C 0.565034 0.328860 0.000070
35507 P 1.969523 1.148952 -0.000047
35508 O -2.619569 -1.526729 -0.000048
35509 - 0.001407 -0.037395 -0.006527
35510
35511----------------------------
35512CARTESIAN COORDINATES (A.U.)
35513----------------------------
35514 NO LB ZA FRAG MASS X Y Z
35515 0 C 6.0000 0 12.011 -3.081054 -1.796837 0.000010
35516 1 C 6.0000 0 12.011 -0.990649 -0.580905 0.000104
35517 2 C 6.0000 0 12.011 1.067759 0.621456 0.000133
35518 3 P 15.0000 0 30.974 3.721859 2.171205 -0.000088
35519 4 O 8.0000 0 15.999 -4.950267 -2.885100 -0.000091
35520 5 - 0.0000 0 0.000 0.002658 -0.070665 -0.012334
35521
35522--------------------------------
35523INTERNAL COORDINATES (ANGSTROEM)
35524--------------------------------
35525 C 0 0 0 0.000000000000 0.00000000 0.00000000
35526 C 1 0 0 1.279721455813 0.00000000 0.00000000
35527 C 2 1 0 1.261475986333 179.89526599 0.00000000
35528 P 3 2 1 1.626388905999 179.98966229 208.60932709
35529 O 1 2 3 1.144574223200 179.97725922 178.07795123
35530 - 2 1 5 0.590965026796 176.93552951 10.97931576
35531
35532---------------------------
35533INTERNAL COORDINATES (A.U.)
35534---------------------------
35535 C 0 0 0 0.000000000000 0.00000000 0.00000000
35536 C 1 0 0 2.418323079190 0.00000000 0.00000000
35537 C 2 1 0 2.383844138687 179.89526599 0.00000000
35538 P 3 2 1 3.073429619585 179.98966229 208.60932709
35539 O 1 2 3 2.162931821793 179.97725922 178.07795123
35540 - 2 1 5 1.116762055371 176.93552951 10.97931576
35541
35542
35543
35544 ************************************************************
35545 * Program running with 4 parallel MPI-processes *
35546 * working on a common directory *
35547 ************************************************************
35548------------------------------------------------------------------------------
35549 ___
35550 / \ - P O W E R E D B Y -
35551 / \
35552 | | | _ _ __ _____ __ __
35553 | | | | | | | / \ | _ \ | | / |
35554 \ \/ | | | | / \ | | | | | | / /
35555 / \ \ | |__| | / /\ \ | |_| | | |/ /
35556 | | | | __ | / /__\ \ | / | \
35557 | | | | | | | | __ | | \ | |\ \
35558 \ / | | | | | | | | | |\ \ | | \ \
35559 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
35560
35561 - O R C A' S B I G F R I E N D -
35562 &
35563 - I N T E G R A L F E E D E R -
35564
35565 v1 FN, 2020, v2 2021
35566------------------------------------------------------------------------------
35567
35568
35569Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
35570----------------------
35571SHARK INTEGRAL PACKAGE
35572----------------------
35573
35574Number of atoms ... 6
35575Number of basis functions ... 208
35576Number of shells ... 92
35577Maximum angular momentum ... 3
35578Integral batch strategy ... SHARK/LIBINT Hybrid
35579RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
35580Printlevel ... 1
35581Contraction scheme used ... PARTIAL GENERAL contraction
35582Coulomb Range Separation ... NOT USED
35583Exchange Range Separation ... NOT USED
35584Finite Nucleus Model ... NOT USED
35585Auxiliary Coulomb fitting basis ... NOT available
35586Auxiliary J/K fitting basis ... NOT available
35587Auxiliary Correlation fitting basis ... NOT available
35588Auxiliary 'external' fitting basis ... NOT available
35589Integral threshold ... 1.000000e-13
35590Primitive cut-off ... 1.000000e-14
35591Primitive pair pre-selection threshold ... 1.000000e-14
35592
35593Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
35594Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
35595Organizing shell pair data ... done ( 0.0 sec)
35596Shell pair information
35597Total number of shell pairs ... 4278
35598Shell pairs after pre-screening ... 3158
35599Total number of primitive shell pairs ... 5062
35600Primitive shell pairs kept ... 3651
35601 la=0 lb=0: 888 shell pairs
35602 la=1 lb=0: 893 shell pairs
35603 la=1 lb=1: 207 shell pairs
35604 la=2 lb=0: 507 shell pairs
35605 la=2 lb=1: 207 shell pairs
35606 la=2 lb=2: 62 shell pairs
35607 la=3 lb=0: 233 shell pairs
35608 la=3 lb=1: 93 shell pairs
35609 la=3 lb=2: 53 shell pairs
35610 la=3 lb=3: 15 shell pairs
35611
35612Calculating one electron integrals ... done ( 0.0 sec)
35613Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.202363734401 Eh
35614
35615SHARK setup successfully completed in 0.2 seconds
35616
35617Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
35618
35619
35620 ************************************************************
35621 * Program running with 4 parallel MPI-processes *
35622 * working on a common directory *
35623 ************************************************************
35624
35625Diagonalization of the overlap matrix:
35626Smallest eigenvalue ... 1.783e-05
35627Time for diagonalization ... 0.006 sec
35628Threshold for overlap eigenvalues ... 1.000e-08
35629Number of eigenvalues below threshold ... 0
35630Time for construction of square roots ... 0.002 sec
35631Total time needed ... 0.009 sec
35632
35633
35634
35635 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
35636
35637
35638
35639 ************************************************************
35640 * Program running with 4 parallel MPI-processes *
35641 * working on a common directory *
35642 ************************************************************
35643-------------------------------------------------------------------------------
35644 ORCA-CASSCF
35645-------------------------------------------------------------------------------
35646
35647Setting up the integral package ... done
35648Building the CAS space ... done (1016 configurations for Mult=2)
35649----------------
35650GENERAL CI SETUP
35651----------------
35652
35653Checking configurations ... done
35654Determining NSOMO,NDOMO and NVMO ... done
35655Building up the tree ... done
35656Building N-1 electron tree ... done
35657Building RI configuration space ... done
35658Analyzing the RI configuration space ... done
35659Determining NDOMO,NSOMO,NVMO for RI space ... done
35660Determination of address arrays ... done
35661Looking for max. no of open shells ... done
35662Setting up coupling coefficient container ... Memory for address arrays ... done
35663Make address arrays ... done
35664Memory for buffers ... done
35665Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
35666Trivial cases - DOMO's ... done ( 0.0 MB)
35667Number of open shells ... 1
35668domo->virtual excitations ... done ( 0.0 MB)
35669domo->somo excitations ... done ( 0.0 MB)
35670somo->virtual excitations ... done ( 0.0 MB)
35671somo->somo excitations ... done ( 0.0 MB)
35672Number of open shells ... 3
35673domo->virtual excitations ... done ( 0.0 MB)
35674domo->somo excitations ... done ( 0.0 MB)
35675somo->virtual excitations ... done ( 0.0 MB)
35676somo->somo excitations ... done ( 0.0 MB)
35677Number of open shells ... 5
35678domo->virtual excitations ... done ( 0.0 MB)
35679domo->somo excitations ... done ( 0.0 MB)
35680somo->virtual excitations ... done ( 0.0 MB)
35681somo->somo excitations ... done ( 0.0 MB)
35682Number of open shells ... 7
35683domo->virtual excitations ... done ( 0.1 MB)
35684domo->somo excitations ... done ( 0.1 MB)
35685somo->virtual excitations ... done ( 0.1 MB)
35686somo->somo excitations ... done ( 0.1 MB)
35687Coupling container construction done
35688done
35689Now recording sub-block dimensions ... done
35690Memory used for TGeneralCI arrays = 0.7 MB
35691 Original space = 0.0
35692 RI space = 0.0
35693 Address arrays = 0.1
35694 Coupling coeffs = 0.5
35695Multiplicity ... 2
35696# of electrons ... 7
35697# of orbitals ... 8
35698# of roots requested ... 1
35699Configuration space:
35700# of configurations ... 1016
35701# of CSF's ... 2352
35702# of rejected configurations ... 0
35703Min. # of SOMOs ... 1
35704Max. # of SOMOs ... 7
35705Max. # of DOMOs ... 3
35706Max. # of VMOs ... 4
35707RI Configuration space:
35708# of configurations ... 1016
35709# of CSF's ... 2352
35710# of rejected configurations ... 0
35711Min. # of SOMOs ... 0
35712Max. # of SOMOs ... 7
35713Max. # of DOMOs ... 3
35714Max. # of VMOs ... 4
35715(N-1) Electron Configuration space:
35716# of configurations ... 784
35717CSF dimensions:
35718 1 SOMOs give 1 CSFs
35719 3 SOMOs give 2 CSFs
35720 5 SOMOs give 5 CSFs
35721 7 SOMOs give 14 CSFs
35722
35723
35724SYSTEM-SPECIFIC SETTINGS:
35725Number of active electrons ... 7
35726Number of active orbitals ... 8
35727Total number of electrons ... 41
35728Total number of orbitals ... 159
35729
35730Determined orbital ranges:
35731 Internal 0 - 16 ( 17 orbitals)
35732 Active 17 - 24 ( 8 orbitals)
35733 External 25 - 158 ( 134 orbitals)
35734Number of rotation parameters ... 3486
35735
35736CI-STEP:
35737CI strategy ... General CI
35738Number of multiplicity blocks ... 1
35739BLOCK 1 WEIGHT= 1.0000
35740 Multiplicity ... 2
35741 #(Configurations) ... 1016
35742 #(CSFs) ... 2352
35743 #(Roots) ... 1
35744 ROOT=0 WEIGHT= 1.000000
35745
35746 PrintLevel ... 1
35747 N(GuessMat) ... 512
35748 MaxDim(CI) ... 10
35749 MaxIter(CI) ... 64
35750 Energy Tolerance CI ... 1.00e-08
35751 Residual Tolerance CI ... 1.00e-08
35752 Shift(CI) ... 1.00e-04
35753
35754INTEGRAL-TRANSFORMATION-STEP:
35755 Algorithm ... EXACT
35756
35757ORBITAL-IMPROVEMENT-STEP:
35758 Algorithm ... SuperCI(PT)
35759 Default Parametrization ... CAYLEY
35760 Act-Act rotations ... depends on algorithm used
35761
35762 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
35763 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
35764
35765 MaxRot ... 2.00e-01
35766 Max. no of vectors (DIIS) ... 15
35767 DThresh (cut-off) metric ... 1.00e-06
35768 Switch step at gradient ... 3.00e-02
35769 Switch step at iteration ... 50
35770 Switch step to ... SuperCI(PT)
35771
35772SCF-SETTINGS:
35773 Incremental ... on
35774 RIJCOSX approximation ... off
35775 RI-JK approximation ... off
35776 AO integral handling ... DIRECT
35777 Integral Neglect Thresh ... 1.00e-13
35778 Primitive cutoff TCut ... 1.00e-14
35779 Energy convergence tolerance ... 1.00e-07
35780 Orbital gradient convergence ... 1.00e-05
35781 Max. number of iterations ... 75
35782
35783
35784FINAL ORBITALS:
35785 Active Orbitals ... natural
35786 Internal Orbitals ... canonical
35787 External Orbitals ... canonical
35788
35789------------------
35790CAS-SCF ITERATIONS
35791------------------
35792
35793
35794MACRO-ITERATION 1:
35795 --- Inactive Energy E0 = -516.88681935 Eh
35796CI-ITERATION 0:
35797 -529.197338770 0.026346145381 ( 0.00)
35798CI-ITERATION 1:
35799 -529.202894117 0.000181757667 ( 0.00)
35800CI-ITERATION 2:
35801 -529.202933679 0.000003005723 ( 0.00)
35802CI-ITERATION 3:
35803 -529.202934312 0.000000032732 ( 0.00)
35804CI-ITERATION 4:
35805 -529.202934319 0.000000000207 ( 0.00)
35806 CI-PROBLEM SOLVED
35807 DENSITIES MADE
35808
35809 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
35810
35811BLOCK 1 MULT= 2 NROOTS= 1
35812ROOT 0: E= -529.2029343193 Eh
35813 0.97246 [ 0]: 22210000
35814 0.00897 [ 24]: 22012000
35815 0.00798 [ 70]: 21111100
35816 0.00437 [ 634]: 02210020
35817 0.00335 [ 148]: 20210200
35818
35819 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
35820
35821 E(CAS)= -529.202934319 Eh DE= 0.000000e+00
35822 --- Energy gap subspaces: Ext-Act = -1.830 Act-Int = -0.716
35823 N(occ)= 1.99072 1.98250 1.97246 1.00000 0.02713 0.01587 0.00929 0.00202
35824 ||g|| = 1.148792e+00 Max(G)= 4.755471e-01 Rot=24,1
35825 --- Orbital Update [SuperCI(PT)]
35826 --- Canonicalize Internal Space
35827 --- Canonicalize External Space
35828 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.083345474 Max(X)(24,11) = -0.025188816
35829 --- SFit(Active Orbitals)
35830
35831MACRO-ITERATION 2:
35832 --- Inactive Energy E0 = -516.86538903 Eh
35833CI-ITERATION 0:
35834 -529.217633193 0.027087245859 ( 0.00)
35835CI-ITERATION 1:
35836 -529.223327677 0.000182175300 ( 0.00)
35837CI-ITERATION 2:
35838 -529.223367349 0.000003007430 ( 0.00)
35839CI-ITERATION 3:
35840 -529.223367983 0.000000032593 ( 0.00)
35841CI-ITERATION 4:
35842 -529.223367990 0.000000000205 ( 0.00)
35843 CI-PROBLEM SOLVED
35844 DENSITIES MADE
35845 E(CAS)= -529.223367990 Eh DE= -2.043367e-02
35846 --- Energy gap subspaces: Ext-Act = -1.827 Act-Int = -0.730
35847 N(occ)= 1.99069 1.98251 1.97256 1.00000 0.02709 0.01578 0.00931 0.00206
35848 ||g|| = 2.635638e-01 Max(G)= 8.678950e-02 Rot=149,11
35849 --- Orbital Update [SuperCI(PT)]
35850 --- Canonicalize Internal Space
35851 --- Canonicalize External Space
35852 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.030933809 Max(X)(17,16) = -0.012400039
35853 --- SFit(Active Orbitals)
35854
35855MACRO-ITERATION 3:
35856 --- Inactive Energy E0 = -516.88022039 Eh
35857CI-ITERATION 0:
35858 -529.219562934 0.027087206350 ( 0.00)
35859CI-ITERATION 1:
35860 -529.225259223 0.000183388010 ( 0.00)
35861CI-ITERATION 2:
35862 -529.225299191 0.000003032594 ( 0.00)
35863CI-ITERATION 3:
35864 -529.225299830 0.000000033135 ( 0.00)
35865CI-ITERATION 4:
35866 -529.225299837 0.000000000210 ( 0.00)
35867 CI-PROBLEM SOLVED
35868 DENSITIES MADE
35869 E(CAS)= -529.225299837 Eh DE= -1.931847e-03
35870 --- Energy gap subspaces: Ext-Act = -1.832 Act-Int = -0.720
35871 N(occ)= 1.99069 1.98243 1.97253 1.00000 0.02715 0.01582 0.00930 0.00207
35872 ||g|| = 7.322184e-02 Max(G)= 3.502667e-02 Rot=24,11
35873 --- Orbital Update [SuperCI(PT)]
35874 --- Canonicalize Internal Space
35875 --- Canonicalize External Space
35876 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.013920124 Max(X)(17,16) = -0.004521741
35877 --- SFit(Active Orbitals)
35878
35879MACRO-ITERATION 4:
35880 --- Inactive Energy E0 = -516.88594512 Eh
35881CI-ITERATION 0:
35882 -529.219966064 0.027088146519 ( 0.00)
35883CI-ITERATION 1:
35884 -529.225669286 0.000183906663 ( 0.00)
35885CI-ITERATION 2:
35886 -529.225709417 0.000003033210 ( 0.00)
35887CI-ITERATION 3:
35888 -529.225710058 0.000000033230 ( 0.00)
35889CI-ITERATION 4:
35890 -529.225710065 0.000000000212 ( 0.00)
35891 CI-PROBLEM SOLVED
35892 DENSITIES MADE
35893 E(CAS)= -529.225710065 Eh DE= -4.102274e-04
35894 --- Energy gap subspaces: Ext-Act = -1.828 Act-Int = -0.720
35895 N(occ)= 1.99070 1.98239 1.97254 1.00000 0.02717 0.01583 0.00929 0.00207
35896 ||g|| = 4.048746e-02 Max(G)= 1.022216e-02 Rot=24,11
35897 --- Orbital Update [SuperCI(PT)]
35898 --- Canonicalize Internal Space
35899 --- Canonicalize External Space
35900 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.009852697 Max(X)(17,16) = -0.004780367
35901 --- SFit(Active Orbitals)
35902
35903MACRO-ITERATION 5:
35904 --- Inactive Energy E0 = -516.89230756 Eh
35905CI-ITERATION 0:
35906 -529.220154225 0.027051415792 ( 0.00)
35907CI-ITERATION 1:
35908 -529.225860350 0.000184508073 ( 0.00)
35909CI-ITERATION 2:
35910 -529.225900672 0.000003037292 ( 0.00)
35911CI-ITERATION 3:
35912 -529.225901314 0.000000033440 ( 0.00)
35913CI-ITERATION 4:
35914 -529.225901321 0.000000000215 ( 0.00)
35915 CI-PROBLEM SOLVED
35916 DENSITIES MADE
35917 E(CAS)= -529.225901321 Eh DE= -1.912565e-04
35918 --- Energy gap subspaces: Ext-Act = -1.825 Act-Int = -0.716
35919 N(occ)= 1.99070 1.98235 1.97255 1.00000 0.02721 0.01583 0.00928 0.00208
35920 ||g|| = 1.901104e-02 Max(G)= 4.882101e-03 Rot=24,14
35921 --- Orbital Update [SuperCI(PT)]
35922 --- Canonicalize Internal Space
35923 --- Canonicalize External Space
35924 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007813873 Max(X)(17,16) = -0.004098187
35925 --- SFit(Active Orbitals)
35926
35927MACRO-ITERATION 6:
35928 --- Inactive Energy E0 = -516.89820631 Eh
35929CI-ITERATION 0:
35930 -529.220206610 0.027009608360 ( 0.00)
35931CI-ITERATION 1:
35932 -529.225911941 0.000184729596 ( 0.00)
35933CI-ITERATION 2:
35934 -529.225952351 0.000003036802 ( 0.00)
35935CI-ITERATION 3:
35936 -529.225952994 0.000000033509 ( 0.00)
35937CI-ITERATION 4:
35938 -529.225953001 0.000000000216 ( 0.00)
35939 CI-PROBLEM SOLVED
35940 DENSITIES MADE
35941 E(CAS)= -529.225953001 Eh DE= -5.167978e-05
35942 --- Energy gap subspaces: Ext-Act = -1.821 Act-Int = -0.714
35943 N(occ)= 1.99070 1.98232 1.97255 1.00000 0.02723 0.01583 0.00928 0.00209
35944 ||g|| = 7.571447e-03 Max(G)= 3.106438e-03 Rot=24,14
35945 --- Orbital Update [SuperCI(PT)]
35946 --- Canonicalize Internal Space
35947 --- Canonicalize External Space
35948 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007347678 Max(X)(17,16) = -0.003737003
35949 --- SFit(Active Orbitals)
35950
35951MACRO-ITERATION 7:
35952 --- Inactive Energy E0 = -516.89974450 Eh
35953CI-ITERATION 0:
35954 -529.220213114 0.026998687203 ( 0.00)
35955CI-ITERATION 1:
35956 -529.225918031 0.000184742297 ( 0.00)
35957CI-ITERATION 2:
35958 -529.225958450 0.000003036708 ( 0.00)
35959CI-ITERATION 3:
35960 -529.225959093 0.000000033521 ( 0.00)
35961CI-ITERATION 4:
35962 -529.225959100 0.000000000216 ( 0.00)
35963 CI-PROBLEM SOLVED
35964 DENSITIES MADE
35965 E(CAS)= -529.225959100 Eh DE= -6.099069e-06
35966 --- Energy gap subspaces: Ext-Act = -1.821 Act-Int = -0.714
35967 N(occ)= 1.99070 1.98232 1.97255 1.00000 0.02723 0.01582 0.00929 0.00209
35968 ||g|| = 5.771327e-03 Max(G)= 2.115898e-03 Rot=24,14
35969 --- Orbital Update [SuperCI(PT)]
35970 --- Canonicalize Internal Space
35971 --- Canonicalize External Space
35972 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.007701119 Max(X)(17,16) = -0.003945586
35973 --- SFit(Active Orbitals)
35974
35975MACRO-ITERATION 8:
35976 --- Inactive Energy E0 = -516.89719280 Eh
35977CI-ITERATION 0:
35978 -529.220202960 0.027011502562 ( 0.00)
35979CI-ITERATION 1:
35980 -529.225907681 0.000184859101 ( 0.00)
35981CI-ITERATION 2:
35982 -529.225948123 0.000003037053 ( 0.00)
35983CI-ITERATION 3:
35984 -529.225948766 0.000000033541 ( 0.00)
35985CI-ITERATION 4:
35986 -529.225948773 0.000000000216 ( 0.00)
35987 CI-PROBLEM SOLVED
35988 DENSITIES MADE
35989 E(CAS)= -529.225948773 Eh DE= 1.032714e-05
35990 --- Energy gap subspaces: Ext-Act = -1.822 Act-Int = -0.714
35991 N(occ)= 1.99072 1.98232 1.97254 1.00000 0.02724 0.01583 0.00927 0.00208
35992 ||g|| = 9.134960e-03 Max(G)= 2.455039e-03 Rot=149,14
35993 --- Orbital Update [SuperCI(PT)]
35994 --- Canonicalize Internal Space
35995 --- Canonicalize External Space
35996 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.005357906 Max(X)(17,16) = -0.002647321
35997 --- SFit(Active Orbitals)
35998
35999MACRO-ITERATION 9:
36000 --- Inactive Energy E0 = -516.89797508 Eh
36001CI-ITERATION 0:
36002 -529.220206688 0.027004611091 ( 0.00)
36003CI-ITERATION 1:
36004 -529.225911005 0.000184828594 ( 0.00)
36005CI-ITERATION 2:
36006 -529.225951443 0.000003033950 ( 0.00)
36007CI-ITERATION 3:
36008 -529.225952084 0.000000033515 ( 0.00)
36009CI-ITERATION 4:
36010 -529.225952092 0.000000000216 ( 0.00)
36011 CI-PROBLEM SOLVED
36012 DENSITIES MADE
36013 E(CAS)= -529.225952092 Eh DE= -3.318788e-06
36014 --- Energy gap subspaces: Ext-Act = -1.821 Act-Int = -0.714
36015 N(occ)= 1.99072 1.98232 1.97254 1.00000 0.02725 0.01582 0.00926 0.00209
36016 ||g|| = 5.980701e-03 Max(G)= 2.275251e-03 Rot=24,14
36017 --- Orbital Update [SuperCI(PT)]
36018 --- Canonicalize Internal Space
36019 --- Canonicalize External Space
36020 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.002348008 Max(X)(18,9) = 0.000815704
36021 --- SFit(Active Orbitals)
36022
36023MACRO-ITERATION 10:
36024 --- Inactive Energy E0 = -516.90100608 Eh
36025CI-ITERATION 0:
36026 -529.220212160 0.026982037005 ( 0.00)
36027CI-ITERATION 1:
36028 -529.225915993 0.000184675108 ( 0.00)
36029CI-ITERATION 2:
36030 -529.225956399 0.000003030201 ( 0.00)
36031CI-ITERATION 3:
36032 -529.225957041 0.000000033469 ( 0.00)
36033CI-ITERATION 4:
36034 -529.225957048 0.000000000216 ( 0.00)
36035 CI-PROBLEM SOLVED
36036 DENSITIES MADE
36037 E(CAS)= -529.225957048 Eh DE= -4.956179e-06
36038 --- Energy gap subspaces: Ext-Act = -1.820 Act-Int = -0.713
36039 N(occ)= 1.99072 1.98231 1.97255 1.00000 0.02725 0.01581 0.00927 0.00209
36040 ||g|| = 3.574790e-03 Max(G)= -1.170491e-03 Rot=24,16
36041 --- Orbital Update [SuperCI(PT)]
36042 --- Canonicalize Internal Space
36043 --- Canonicalize External Space
36044 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001377627 Max(X)(18,9) = 0.000453340
36045 --- SFit(Active Orbitals)
36046
36047MACRO-ITERATION 11:
36048 --- Inactive Energy E0 = -516.90333843 Eh
36049CI-ITERATION 0:
36050 -529.220214284 0.026962180208 ( 0.00)
36051CI-ITERATION 1:
36052 -529.225917485 0.000184538721 ( 0.00)
36053CI-ITERATION 2:
36054 -529.225957862 0.000003026869 ( 0.00)
36055CI-ITERATION 3:
36056 -529.225958503 0.000000033422 ( 0.00)
36057CI-ITERATION 4:
36058 -529.225958510 0.000000000215 ( 0.00)
36059 CI-PROBLEM SOLVED
36060 DENSITIES MADE
36061 E(CAS)= -529.225958510 Eh DE= -1.462174e-06
36062 --- Energy gap subspaces: Ext-Act = -1.819 Act-Int = -0.712
36063 N(occ)= 1.99072 1.98230 1.97256 1.00000 0.02724 0.01581 0.00927 0.00209
36064 ||g|| = 1.356368e-03 Max(G)= -3.764293e-04 Rot=24,11
36065 --- Orbital Update [SuperCI(PT)]
36066 --- Canonicalize Internal Space
36067 --- Canonicalize External Space
36068 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000952461 Max(X)(18,13) = 0.000342882
36069 --- SFit(Active Orbitals)
36070
36071MACRO-ITERATION 12:
36072 --- Inactive Energy E0 = -516.90455032 Eh
36073CI-ITERATION 0:
36074 -529.220215439 0.026946662024 ( 0.00)
36075CI-ITERATION 1:
36076 -529.225917803 0.000184444488 ( 0.00)
36077CI-ITERATION 2:
36078 -529.225958157 0.000003024254 ( 0.00)
36079CI-ITERATION 3:
36080 -529.225958798 0.000000033388 ( 0.00)
36081CI-ITERATION 4:
36082 -529.225958805 0.000000000215 ( 0.00)
36083 CI-PROBLEM SOLVED
36084 DENSITIES MADE
36085 E(CAS)= -529.225958805 Eh DE= -2.948711e-07
36086 --- Energy gap subspaces: Ext-Act = -1.818 Act-Int = -0.712
36087 N(occ)= 1.99072 1.98230 1.97256 1.00000 0.02724 0.01581 0.00927 0.00210
36088 ||g|| = 7.895284e-04 Max(G)= -3.236503e-04 Rot=24,16
36089 --- Orbital Update [SuperCI(PT)]
36090 --- Canonicalize Internal Space
36091 --- Canonicalize External Space
36092 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000851278 Max(X)(18,13) = -0.000320975
36093 --- SFit(Active Orbitals)
36094
36095MACRO-ITERATION 13:
36096 --- Inactive Energy E0 = -516.90522028 Eh
36097CI-ITERATION 0:
36098 -529.220216119 0.026937549329 ( 0.00)
36099CI-ITERATION 1:
36100 -529.225917931 0.000184384601 ( 0.00)
36101CI-ITERATION 2:
36102 -529.225958272 0.000003022564 ( 0.00)
36103CI-ITERATION 3:
36104 -529.225958912 0.000000033367 ( 0.00)
36105CI-ITERATION 4:
36106 -529.225958919 0.000000000215 ( 0.00)
36107 CI-PROBLEM SOLVED
36108 DENSITIES MADE
36109 E(CAS)= -529.225958919 Eh DE= -1.145611e-07
36110 --- Energy gap subspaces: Ext-Act = -1.817 Act-Int = -0.711
36111 N(occ)= 1.99072 1.98230 1.97256 1.00000 0.02724 0.01581 0.00927 0.00210
36112 ||g|| = 4.261907e-04 Max(G)= -1.861659e-04 Rot=24,14
36113 --- Orbital Update [SuperCI(PT)]
36114 --- Canonicalize Internal Space
36115 --- Canonicalize External Space
36116 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000855706 Max(X)(18,13) = -0.000397541
36117 --- SFit(Active Orbitals)
36118
36119MACRO-ITERATION 14:
36120 --- Inactive Energy E0 = -516.90516369 Eh
36121CI-ITERATION 0:
36122 -529.220216042 0.026938438164 ( 0.00)
36123CI-ITERATION 1:
36124 -529.225917905 0.000184394386 ( 0.00)
36125CI-ITERATION 2:
36126 -529.225958249 0.000003022801 ( 0.00)
36127CI-ITERATION 3:
36128 -529.225958889 0.000000033370 ( 0.00)
36129CI-ITERATION 4:
36130 -529.225958896 0.000000000215 ( 0.00)
36131 CI-PROBLEM SOLVED
36132 DENSITIES MADE
36133 E(CAS)= -529.225958896 Eh DE= 2.344518e-08
36134 --- Energy gap subspaces: Ext-Act = -1.817 Act-Int = -0.711
36135 N(occ)= 1.99072 1.98230 1.97256 1.00000 0.02724 0.01581 0.00927 0.00210
36136 ||g|| = 4.830049e-04 Max(G)= -2.048883e-04 Rot=24,14
36137 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
36138 --- FINALIZING ORBITALS ---
36139 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
36140 --- Forming Natural Orbitals
36141 --- Canonicalize Internal Space
36142 --- Canonicalize External Space
36143
36144MACRO-ITERATION 15:
36145 --- Inactive Energy E0 = -516.90516369 Eh
36146 --- All densities will be recomputed
36147CI-ITERATION 0:
36148 -529.220217197 0.026915635294 ( 0.00)
36149CI-ITERATION 1:
36150 -529.225917404 0.000186478336 ( 0.00)
36151CI-ITERATION 2:
36152 -529.225958244 0.000003047113 ( 0.00)
36153CI-ITERATION 3:
36154 -529.225958889 0.000000033600 ( 0.00)
36155CI-ITERATION 4:
36156 -529.225958896 0.000000000218 ( 0.00)
36157 CI-PROBLEM SOLVED
36158 DENSITIES MADE
36159 E(CAS)= -529.225958896 Eh DE= -2.955858e-12
36160 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
36161 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02672 0.01552 0.00927 0.00205
36162 ||g|| = 4.829569e-04 Max(G)= 2.037028e-04 Rot=24,14
36163 --- Number of divergent steps = 1
36164--------------
36165CASSCF RESULTS
36166--------------
36167
36168Final CASSCF energy : -529.225958896 Eh -14400.9705 eV
36169
36170
36171---------------------------------------------
36172CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
36173---------------------------------------------
36174
36175ROOT 0: E= -529.2259588960 Eh
36176 0.97333 [ 0]: 22210000
36177 0.00897 [ 24]: 22012000
36178 0.00804 [ 70]: 21111100
36179 0.00438 [ 634]: 02210020
36180 0.00336 [ 148]: 20210200
36181
36182
36183--------------
36184DENSITY MATRIX
36185--------------
36186
36187 0 1 2 3 4 5
36188 0 1.990732 -0.000000 -0.000000 0.000000 0.000000 -0.000000
36189 1 -0.000000 1.982847 -0.000000 0.000000 0.000000 -0.000000
36190 2 -0.000000 -0.000000 1.972858 0.000000 -0.000000 0.000000
36191 3 0.000000 0.000000 0.000000 1.000000 0.000000 -0.000000
36192 4 0.000000 0.000000 -0.000000 0.000000 0.026724 -0.000000
36193 5 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.015522
36194 6 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
36195 7 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
36196 6 7
36197 0 -0.000000 0.000000
36198 1 -0.000000 -0.000000
36199 2 0.000000 0.000000
36200 3 0.000000 0.000000
36201 4 0.000000 -0.000000
36202 5 0.000000 -0.000000
36203 6 0.009268 -0.000000
36204 7 -0.000000 0.002048
36205Trace of the electron density: 7.000000
36206Extracting Spin-Density from 2-RDM (MULT=2) ... done
36207
36208-------------------
36209SPIN-DENSITY MATRIX
36210-------------------
36211
36212 0 1 2 3 4 5
36213 0 0.000194 -0.000004 -0.000000 -0.000009 -0.000002 -0.000238
36214 1 -0.000004 -0.000003 0.000000 0.000012 0.000000 0.000045
36215 2 -0.000000 0.000000 -0.000001 -0.000000 0.000042 -0.000000
36216 3 -0.000009 0.000012 -0.000000 0.999613 0.000001 0.000023
36217 4 -0.000002 0.000000 0.000042 0.000001 0.000001 0.000000
36218 5 -0.000238 0.000045 -0.000000 0.000023 0.000000 0.000003
36219 6 0.014808 -0.000342 -0.000001 0.000004 -0.000000 -0.000001
36220 7 -0.000010 -0.000252 0.000001 0.000000 0.000000 0.000000
36221 6 7
36222 0 0.014808 -0.000010
36223 1 -0.000342 -0.000252
36224 2 -0.000001 0.000001
36225 3 0.000004 0.000000
36226 4 -0.000000 0.000000
36227 5 -0.000001 0.000000
36228 6 0.000194 0.000001
36229 7 0.000001 0.000000
36230Trace of the spin density: 1.000000
36231
36232-----------------
36233ENERGY COMPONENTS
36234-----------------
36235
36236One electron energy : -1017.028385624 Eh -27674.7493 eV
36237Two electron energy : 341.600062994 Eh 9295.4103 eV
36238Nuclear repulsion energy : 146.202363734 Eh 3978.3686 eV
36239 ----------------
36240 -529.225958896
36241
36242Kinetic energy : 529.180392391 Eh 14399.7305 eV
36243Potential energy : -1058.406351287 Eh -28800.7010 eV
36244Virial ratio : -2.000086108
36245 ----------------
36246 -529.225958896
36247
36248Core energy : -516.905163688 Eh -14065.7046 eV
36249
36250
36251----------------------------
36252LOEWDIN REDUCED ACTIVE MOs
36253----------------------------
36254
36255 12 13 14 15 16 17
36256 -0.67134 -0.66488 -0.51661 -0.46544 -0.33586 -0.73848
36257 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
36258 -------- -------- -------- -------- -------- --------
36259 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
36260 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
36261 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
36262 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
36263 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
36264 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
36265 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
36266 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
36267 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
36268 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
36269 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
36270 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
36271 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
36272 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
36273 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
36274
36275 18 19 20 21 22 23
36276 -1.04787 -0.61308 -0.18104 0.52667 1.06269 0.80333
36277 1.98285 1.97286 1.00000 0.02672 0.01552 0.00927
36278 -------- -------- -------- -------- -------- --------
36279 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
36280 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
36281 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
36282 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
36283 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
36284 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
36285 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
36286 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
36287 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
36288 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
36289 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
36290 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
36291 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
36292 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
36293 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
36294 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
36295 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
36296
36297 24 25 26 27 28 29
36298 1.87645 0.05996 0.15983 0.22549 0.27503 0.29594
36299 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
36300 -------- -------- -------- -------- -------- --------
36301 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
36302 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
36303 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
36304 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
36305 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
36306 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
36307 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
36308 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
36309 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
36310 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
36311 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
36312 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
36313 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
36314 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
36315 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
36316 3 P pz 0.0 18.7 0.0 0.0 0.0 11.1
36317 3 P px 0.0 0.0 7.3 18.6 15.4 0.0
36318 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
36319 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
36320 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
36321 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
36322 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
36323 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
36324 4 O dx2y2 10.5 0.0 0.1 0.0 0.0 0.0
36325 4 O dxy 33.3 0.0 0.0 0.0 0.0 0.0
36326 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
36327
36328
36329-------------------------------------------------------------
36330 Forming the transition density ... done in 0.000405 sec
36331-------------------------------------------------------------
36332
36333
36334
36335==========================================
36336CASSCF UV, CD spectra and dipole moments
36337==========================================
36338-------------------
36339ABSORPTION SPECTRUM
36340-------------------
36341
36342Center of mass = ( 0.0000, -0.0000, -0.0000)
36343Nuclear contribution to the dipole moment = -1.798492, -1.049175, 0.000034 au
36344
36345Calculating the Dipole integrals ... done
36346Transforming integrals ... done
36347Calculating the Linear Momentum integrals ... done
36348Transforming integrals ... done
36349Calculating the Angular Momentum integrals ... done
36350Transforming integrals ... done
36351
36352------------------------------------------------------------------------------
36353 DIPOLE MOMENTS
36354------------------------------------------------------------------------------
36355 Root Block TX TY TZ |T|
36356 (Debye) (Debye) (Debye) (Debye)
36357------------------------------------------------------------------------------
36358 0 0 -0.09993 -0.05639 -0.00020 0.11474
36359
36360--------------
36361CASSCF TIMINGS
36362--------------
36363
36364Total time ... 61.6 sec
36365Sum of individual times ... 61.3 sec ( 99.6%)
36366
36367Calculation of AO operators
36368 F(Core) operator ... 11.7 sec ( 19.0%)
36369 G(Act) operator ... 11.6 sec ( 18.8%)
36370 J(AO) operators ... 0.0 sec ( 0.0%)
36371Calculation of MO transformed quantities
36372 J(MO) operators ... 36.5 sec ( 59.4%)
36373 (pq|rs) integrals ... 0.0 sec ( 0.0%)
36374 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
36375Configuration interaction steps
36376 CI-setup phase ... 0.0 sec ( 0.0%)
36377 CI-solution phase ... 1.3 sec ( 2.1%)
36378 Generation of densities ... 0.0 sec ( 0.1%)
36379Orbital improvement steps
36380 Orbital gradient ... 0.0 sec ( 0.0%)
36381 O(1) converger ... 0.1 sec ( 0.1%)
36382Properties ... 0.0 sec ( 0.0%)
36383 SOC integral calculation ... 0.0 sec ( 0.0%)
36384 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
36385 SOC RMEs ... 0.0 sec ( 0.0%)
36386
36387Maximum memory used throughout the entire CASSCF-calculation: 113.5 MB
36388
36389------------------------- --------------------
36390FINAL SINGLE POINT ENERGY -529.225958895957
36391------------------------- --------------------
36392
36393
36394
36395 ************************************************************
36396 * Program running with 4 parallel MPI-processes *
36397 * working on a common directory *
36398 ************************************************************
36399------------------------------------------------------------------------------
36400 ORCA SCF GRADIENT CALCULATION
36401------------------------------------------------------------------------------
36402
36403Gradient of the Hartree-Fock SCF energy:
36404Hartree-Fock type ... CASSCF
36405Number of electrons in CAS ... 7
36406Number of orbitals in CAS ... 8
36407File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
36408Number of operators ... 1
36409Number of atoms ... 6
36410Basis set dimensions ... 159
36411Integral neglect threshold ... 1.0e-13
36412Integral primitive cutoff ... 1.0e-14
36413SHARK Integral package ... ON
36414
36415Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
36416HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
36417Two-Electron gradient (SHARK) ... done ( 6.4 sec)
36418
36419------------------
36420CARTESIAN GRADIENT
36421------------------
36422
36423 1 C : -0.000066790 0.000063875 0.000029351
36424 2 C : -0.000075274 0.000025018 0.000069856
36425 3 C : 0.000178038 -0.000038103 -0.000079403
36426 4 P : -0.000050851 -0.000032555 -0.000012696
36427 5 O : 0.000014876 -0.000018235 -0.000007109
36428 6 - : 0.000000000 0.000000000 0.000000000
36429
36430Difference to translation invariance:
36431 : -0.0000000000 -0.0000000000 0.0000000000
36432
36433Difference to rotation invariance:
36434 : -0.0001497229 0.0002564988 -0.0004142198
36435
36436Norm of the cartesian gradient ... 0.0002538495
36437RMS gradient ... 0.0000598329
36438MAX gradient ... 0.0001780379
36439
36440-------
36441TIMINGS
36442-------
36443
36444Total SCF gradient time ... 6.527 sec
36445
36446One electron gradient .... 0.017 sec ( 0.3%)
36447Two electron gradient .... 6.414 sec ( 98.3%)
36448
36449Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
36450------------------------------------------------------------------------------
36451 ORCA GEOMETRY RELAXATION STEP
36452------------------------------------------------------------------------------
36453
36454Reading the OPT-File ....done
36455Number of atoms .... 6
36456Number of degrees of freedom .... 18
36457Current Energy .... -529.225958896 Eh
36458Current gradient norm .... 0.000253850 Eh/bohr
36459# of structures/gradients available .... 43
36460# of structures/gradients to be used .... 10
36461First structure used .... 33
36462Maximum allowed component of the step .... 0.300
36463Making redundant internal coordinates ... done
36464Evaluating the coordinates ... done
36465Calculating the B-matrix .... done
36466Evaluating the initial hessian ... done
36467Transforming the gradients ....done
36468Building the approximate hessian ....(BFGS)done
36469Eigenvalues of the approximate hessian:
36470 -440.536632 0.192653 0.632015 1.402277 3.365419 5.359992
36471 7.186429 8.525191 9.631452 13.208186 24.943295 30.015329
36472 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
36473
36474computing the step ....done
36475
36476The length of the step is .... 0.000155
36477Storing new coordinates ....done
36478The predicted energy change is .... -0.000000009
36479Previously predicted energy change .... -0.002537276
36480Actually observed energy change .... -0.002525502
36481Ratio of predicted to observed change .... 0.995359563
36482
36483 .--------------------.
36484 ----------------------|Geometry convergence|-------------------------
36485 Item value Tolerance Converged
36486 ---------------------------------------------------------------------
36487 Energy change -0.0025255022 0.0000000100 NO
36488 RMS gradient 0.0000598329 0.0000080000 NO
36489 MAX gradient 0.0001780379 0.0000300000 NO
36490 RMS step 0.0000366245 0.0001000000 YES
36491 MAX step 0.0000741105 0.0002000000 YES
36492 -------------------------------------------------------------------------
36493
36494The optimization has not yet converged - more geometry cycles are needed
36495
36496
36497 *************************************************************
36498 * GEOMETRY OPTIMIZATION CYCLE 44 *
36499 *************************************************************
36500---------------------------------
36501CARTESIAN COORDINATES (ANGSTROEM)
36502---------------------------------
36503 C -1.630413 -0.950884 0.000000
36504 C -0.524212 -0.307429 0.000056
36505 C 0.565024 0.328846 0.000077
36506 P 1.969537 1.148981 -0.000049
36507 O -2.619604 -1.526699 -0.000047
36508 - 0.001407 -0.037416 -0.006524
36509
36510----------------------------
36511CARTESIAN COORDINATES (A.U.)
36512----------------------------
36513 NO LB ZA FRAG MASS X Y Z
36514 0 C 6.0000 0 12.011 -3.081033 -1.796911 0.000001
36515 1 C 6.0000 0 12.011 -0.990617 -0.580956 0.000106
36516 2 C 6.0000 0 12.011 1.067740 0.621429 0.000146
36517 3 P 15.0000 0 30.974 3.721886 2.171260 -0.000093
36518 4 O 8.0000 0 15.999 -4.950335 -2.885044 -0.000089
36519 5 - 0.0000 0 0.000 0.002658 -0.070706 -0.012329
36520
36521--------------------------------
36522INTERNAL COORDINATES (ANGSTROEM)
36523--------------------------------
36524 C 0 0 0 0.000000000000 0.00000000 0.00000000
36525 C 1 0 0 1.279732358358 0.00000000 0.00000000
36526 C 2 1 0 1.261459392075 179.89448686 0.00000000
36527 P 3 2 1 1.626431479562 179.98917048 210.86320119
36528 O 1 2 3 1.144580075655 179.98178036 179.52887350
36529 - 2 1 5 0.590952793649 176.93639539 12.43255039
36530
36531---------------------------
36532INTERNAL COORDINATES (A.U.)
36533---------------------------
36534 C 0 0 0 0.000000000000 0.00000000 0.00000000
36535 C 1 0 0 2.418343682014 0.00000000 0.00000000
36536 C 2 1 0 2.383812780085 179.89448686 0.00000000
36537 P 3 2 1 3.073510071960 179.98917048 210.86320119
36538 O 1 2 3 2.162942881331 179.98178036 179.52887350
36539 - 2 1 5 1.116738938073 176.93639539 12.43255039
36540
36541
36542
36543 ************************************************************
36544 * Program running with 4 parallel MPI-processes *
36545 * working on a common directory *
36546 ************************************************************
36547------------------------------------------------------------------------------
36548 ___
36549 / \ - P O W E R E D B Y -
36550 / \
36551 | | | _ _ __ _____ __ __
36552 | | | | | | | / \ | _ \ | | / |
36553 \ \/ | | | | / \ | | | | | | / /
36554 / \ \ | |__| | / /\ \ | |_| | | |/ /
36555 | | | | __ | / /__\ \ | / | \
36556 | | | | | | | | __ | | \ | |\ \
36557 \ / | | | | | | | | | |\ \ | | \ \
36558 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
36559
36560 - O R C A' S B I G F R I E N D -
36561 &
36562 - I N T E G R A L F E E D E R -
36563
36564 v1 FN, 2020, v2 2021
36565------------------------------------------------------------------------------
36566
36567
36568Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
36569----------------------
36570SHARK INTEGRAL PACKAGE
36571----------------------
36572
36573Number of atoms ... 6
36574Number of basis functions ... 208
36575Number of shells ... 92
36576Maximum angular momentum ... 3
36577Integral batch strategy ... SHARK/LIBINT Hybrid
36578RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
36579Printlevel ... 1
36580Contraction scheme used ... PARTIAL GENERAL contraction
36581Coulomb Range Separation ... NOT USED
36582Exchange Range Separation ... NOT USED
36583Finite Nucleus Model ... NOT USED
36584Auxiliary Coulomb fitting basis ... NOT available
36585Auxiliary J/K fitting basis ... NOT available
36586Auxiliary Correlation fitting basis ... NOT available
36587Auxiliary 'external' fitting basis ... NOT available
36588Integral threshold ... 1.000000e-13
36589Primitive cut-off ... 1.000000e-14
36590Primitive pair pre-selection threshold ... 1.000000e-14
36591
36592Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
36593Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
36594Organizing shell pair data ... done ( 0.0 sec)
36595Shell pair information
36596Total number of shell pairs ... 4278
36597Shell pairs after pre-screening ... 3158
36598Total number of primitive shell pairs ... 5062
36599Primitive shell pairs kept ... 3651
36600 la=0 lb=0: 888 shell pairs
36601 la=1 lb=0: 893 shell pairs
36602 la=1 lb=1: 207 shell pairs
36603 la=2 lb=0: 507 shell pairs
36604 la=2 lb=1: 207 shell pairs
36605 la=2 lb=2: 62 shell pairs
36606 la=3 lb=0: 233 shell pairs
36607 la=3 lb=1: 93 shell pairs
36608 la=3 lb=2: 53 shell pairs
36609 la=3 lb=3: 15 shell pairs
36610
36611Calculating one electron integrals ... done ( 0.0 sec)
36612Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201154325335 Eh
36613
36614SHARK setup successfully completed in 0.2 seconds
36615
36616Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
36617
36618
36619 ************************************************************
36620 * Program running with 4 parallel MPI-processes *
36621 * working on a common directory *
36622 ************************************************************
36623
36624Diagonalization of the overlap matrix:
36625Smallest eigenvalue ... 1.783e-05
36626Time for diagonalization ... 0.004 sec
36627Threshold for overlap eigenvalues ... 1.000e-08
36628Number of eigenvalues below threshold ... 0
36629Time for construction of square roots ... 0.002 sec
36630Total time needed ... 0.006 sec
36631
36632
36633
36634 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
36635
36636
36637
36638 ************************************************************
36639 * Program running with 4 parallel MPI-processes *
36640 * working on a common directory *
36641 ************************************************************
36642-------------------------------------------------------------------------------
36643 ORCA-CASSCF
36644-------------------------------------------------------------------------------
36645
36646Setting up the integral package ... done
36647Building the CAS space ... done (1016 configurations for Mult=2)
36648----------------
36649GENERAL CI SETUP
36650----------------
36651
36652Checking configurations ... done
36653Determining NSOMO,NDOMO and NVMO ... done
36654Building up the tree ... done
36655Building N-1 electron tree ... done
36656Building RI configuration space ... done
36657Analyzing the RI configuration space ... done
36658Determining NDOMO,NSOMO,NVMO for RI space ... done
36659Determination of address arrays ... done
36660Looking for max. no of open shells ... done
36661Setting up coupling coefficient container ... Memory for address arrays ... done
36662Make address arrays ... done
36663Memory for buffers ... done
36664Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
36665Trivial cases - DOMO's ... done ( 0.0 MB)
36666Number of open shells ... 1
36667domo->virtual excitations ... done ( 0.0 MB)
36668domo->somo excitations ... done ( 0.0 MB)
36669somo->virtual excitations ... done ( 0.0 MB)
36670somo->somo excitations ... done ( 0.0 MB)
36671Number of open shells ... 3
36672domo->virtual excitations ... done ( 0.0 MB)
36673domo->somo excitations ... done ( 0.0 MB)
36674somo->virtual excitations ... done ( 0.0 MB)
36675somo->somo excitations ... done ( 0.0 MB)
36676Number of open shells ... 5
36677domo->virtual excitations ... done ( 0.0 MB)
36678domo->somo excitations ... done ( 0.0 MB)
36679somo->virtual excitations ... done ( 0.0 MB)
36680somo->somo excitations ... done ( 0.0 MB)
36681Number of open shells ... 7
36682domo->virtual excitations ... done ( 0.1 MB)
36683domo->somo excitations ... done ( 0.1 MB)
36684somo->virtual excitations ... done ( 0.1 MB)
36685somo->somo excitations ... done ( 0.1 MB)
36686Coupling container construction done
36687done
36688Now recording sub-block dimensions ... done
36689Memory used for TGeneralCI arrays = 0.7 MB
36690 Original space = 0.0
36691 RI space = 0.0
36692 Address arrays = 0.1
36693 Coupling coeffs = 0.5
36694Multiplicity ... 2
36695# of electrons ... 7
36696# of orbitals ... 8
36697# of roots requested ... 1
36698Configuration space:
36699# of configurations ... 1016
36700# of CSF's ... 2352
36701# of rejected configurations ... 0
36702Min. # of SOMOs ... 1
36703Max. # of SOMOs ... 7
36704Max. # of DOMOs ... 3
36705Max. # of VMOs ... 4
36706RI Configuration space:
36707# of configurations ... 1016
36708# of CSF's ... 2352
36709# of rejected configurations ... 0
36710Min. # of SOMOs ... 0
36711Max. # of SOMOs ... 7
36712Max. # of DOMOs ... 3
36713Max. # of VMOs ... 4
36714(N-1) Electron Configuration space:
36715# of configurations ... 784
36716CSF dimensions:
36717 1 SOMOs give 1 CSFs
36718 3 SOMOs give 2 CSFs
36719 5 SOMOs give 5 CSFs
36720 7 SOMOs give 14 CSFs
36721
36722
36723SYSTEM-SPECIFIC SETTINGS:
36724Number of active electrons ... 7
36725Number of active orbitals ... 8
36726Total number of electrons ... 41
36727Total number of orbitals ... 159
36728
36729Determined orbital ranges:
36730 Internal 0 - 16 ( 17 orbitals)
36731 Active 17 - 24 ( 8 orbitals)
36732 External 25 - 158 ( 134 orbitals)
36733Number of rotation parameters ... 3486
36734
36735CI-STEP:
36736CI strategy ... General CI
36737Number of multiplicity blocks ... 1
36738BLOCK 1 WEIGHT= 1.0000
36739 Multiplicity ... 2
36740 #(Configurations) ... 1016
36741 #(CSFs) ... 2352
36742 #(Roots) ... 1
36743 ROOT=0 WEIGHT= 1.000000
36744
36745 PrintLevel ... 1
36746 N(GuessMat) ... 512
36747 MaxDim(CI) ... 10
36748 MaxIter(CI) ... 64
36749 Energy Tolerance CI ... 1.00e-08
36750 Residual Tolerance CI ... 1.00e-08
36751 Shift(CI) ... 1.00e-04
36752
36753INTEGRAL-TRANSFORMATION-STEP:
36754 Algorithm ... EXACT
36755
36756ORBITAL-IMPROVEMENT-STEP:
36757 Algorithm ... SuperCI(PT)
36758 Default Parametrization ... CAYLEY
36759 Act-Act rotations ... depends on algorithm used
36760
36761 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
36762 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
36763
36764 MaxRot ... 2.00e-01
36765 Max. no of vectors (DIIS) ... 15
36766 DThresh (cut-off) metric ... 1.00e-06
36767 Switch step at gradient ... 3.00e-02
36768 Switch step at iteration ... 50
36769 Switch step to ... SuperCI(PT)
36770
36771SCF-SETTINGS:
36772 Incremental ... on
36773 RIJCOSX approximation ... off
36774 RI-JK approximation ... off
36775 AO integral handling ... DIRECT
36776 Integral Neglect Thresh ... 1.00e-13
36777 Primitive cutoff TCut ... 1.00e-14
36778 Energy convergence tolerance ... 1.00e-07
36779 Orbital gradient convergence ... 1.00e-05
36780 Max. number of iterations ... 75
36781
36782
36783FINAL ORBITALS:
36784 Active Orbitals ... natural
36785 Internal Orbitals ... canonical
36786 External Orbitals ... canonical
36787
36788------------------
36789CAS-SCF ITERATIONS
36790------------------
36791
36792
36793MACRO-ITERATION 1:
36794 --- Inactive Energy E0 = -516.90525073 Eh
36795CI-ITERATION 0:
36796 -529.220217148 0.026915474779 ( 0.00)
36797CI-ITERATION 1:
36798 -529.225917366 0.000186488524 ( 0.00)
36799CI-ITERATION 2:
36800 -529.225958209 0.000003047514 ( 0.00)
36801CI-ITERATION 3:
36802 -529.225958854 0.000000033605 ( 0.00)
36803CI-ITERATION 4:
36804 -529.225958861 0.000000000218 ( 0.00)
36805 CI-PROBLEM SOLVED
36806 DENSITIES MADE
36807
36808 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
36809
36810BLOCK 1 MULT= 2 NROOTS= 1
36811ROOT 0: E= -529.2259588613 Eh
36812 0.97333 [ 0]: 22210000
36813 0.00897 [ 24]: 22012000
36814 0.00804 [ 70]: 21111100
36815 0.00438 [ 634]: 02210020
36816 0.00336 [ 148]: 20210200
36817
36818 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
36819
36820 E(CAS)= -529.225958861 Eh DE= 0.000000e+00
36821 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
36822 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02672 0.01552 0.00927 0.00205
36823 ||g|| = 1.549676e-03 Max(G)= 6.723198e-04 Rot=21,1
36824 --- Orbital Update [SuperCI(PT)]
36825 --- Canonicalize Internal Space
36826 --- Canonicalize External Space
36827 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000845390 Max(X)(18,13) = -0.000385839
36828 --- SFit(Active Orbitals)
36829
36830MACRO-ITERATION 2:
36831 --- Inactive Energy E0 = -516.90541712 Eh
36832CI-ITERATION 0:
36833 -529.220217404 0.026912479941 ( 0.00)
36834CI-ITERATION 1:
36835 -529.225917468 0.000186454546 ( 0.00)
36836CI-ITERATION 2:
36837 -529.225958302 0.000003046704 ( 0.00)
36838CI-ITERATION 3:
36839 -529.225958947 0.000000033594 ( 0.00)
36840CI-ITERATION 4:
36841 -529.225958955 0.000000000218 ( 0.00)
36842 CI-PROBLEM SOLVED
36843 DENSITIES MADE
36844 E(CAS)= -529.225958955 Eh DE= -9.332098e-08
36845 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
36846 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
36847 ||g|| = 4.222797e-04 Max(G)= 1.502158e-04 Rot=149,14
36848 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
36849 --- FINALIZING ORBITALS ---
36850 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
36851 --- Forming Natural Orbitals
36852 --- Canonicalize Internal Space
36853 --- Canonicalize External Space
36854
36855MACRO-ITERATION 3:
36856 --- Inactive Energy E0 = -516.90541712 Eh
36857 --- All densities will be recomputed
36858CI-ITERATION 0:
36859 -529.220217407 0.026912317759 ( 0.00)
36860CI-ITERATION 1:
36861 -529.225917463 0.000186473278 ( 0.00)
36862CI-ITERATION 2:
36863 -529.225958302 0.000003047047 ( 0.00)
36864CI-ITERATION 3:
36865 -529.225958947 0.000000033599 ( 0.00)
36866CI-ITERATION 4:
36867 -529.225958955 0.000000000218 ( 0.00)
36868 CI-PROBLEM SOLVED
36869 DENSITIES MADE
36870 E(CAS)= -529.225958955 Eh DE= 5.684342e-13
36871 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
36872 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
36873 ||g|| = 4.222797e-04 Max(G)= 1.502163e-04 Rot=149,14
36874--------------
36875CASSCF RESULTS
36876--------------
36877
36878Final CASSCF energy : -529.225958955 Eh -14400.9705 eV
36879
36880
36881---------------------------------------------
36882CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
36883---------------------------------------------
36884
36885ROOT 0: E= -529.2259589546 Eh
36886 0.97333 [ 0]: 22210000
36887 0.00897 [ 24]: 22012000
36888 0.00804 [ 70]: 21111100
36889 0.00438 [ 634]: 02210020
36890 0.00336 [ 148]: 20210200
36891
36892
36893--------------
36894DENSITY MATRIX
36895--------------
36896
36897 0 1 2 3 4 5
36898 0 1.990732 -0.000000 0.000000 -0.000000 0.000000 -0.000000
36899 1 -0.000000 1.982846 0.000000 -0.000000 -0.000000 -0.000000
36900 2 0.000000 0.000000 1.972857 0.000000 -0.000000 -0.000000
36901 3 -0.000000 -0.000000 0.000000 1.000000 -0.000000 -0.000000
36902 4 0.000000 -0.000000 -0.000000 -0.000000 0.026725 -0.000000
36903 5 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.015523
36904 6 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
36905 7 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
36906 6 7
36907 0 0.000000 -0.000000
36908 1 0.000000 -0.000000
36909 2 0.000000 -0.000000
36910 3 -0.000000 0.000000
36911 4 -0.000000 -0.000000
36912 5 0.000000 -0.000000
36913 6 0.009269 -0.000000
36914 7 -0.000000 0.002048
36915Trace of the electron density: 7.000000
36916Extracting Spin-Density from 2-RDM (MULT=2) ... done
36917
36918-------------------
36919SPIN-DENSITY MATRIX
36920-------------------
36921
36922 0 1 2 3 4 5
36923 0 0.000194 -0.000004 -0.000000 -0.000009 -0.000002 0.000238
36924 1 -0.000004 -0.000003 0.000000 0.000013 0.000000 -0.000045
36925 2 -0.000000 0.000000 -0.000001 -0.000000 0.000042 0.000000
36926 3 -0.000009 0.000013 -0.000000 0.999613 0.000001 -0.000025
36927 4 -0.000002 0.000000 0.000042 0.000001 0.000001 -0.000000
36928 5 0.000238 -0.000045 0.000000 -0.000025 -0.000000 0.000003
36929 6 -0.014808 0.000342 0.000001 -0.000005 0.000000 -0.000001
36930 7 0.000010 0.000252 -0.000001 -0.000000 -0.000000 0.000000
36931 6 7
36932 0 -0.014808 0.000010
36933 1 0.000342 0.000252
36934 2 0.000001 -0.000001
36935 3 -0.000005 -0.000000
36936 4 0.000000 -0.000000
36937 5 -0.000001 0.000000
36938 6 0.000194 0.000001
36939 7 0.000001 0.000000
36940Trace of the spin density: 1.000000
36941
36942-----------------
36943ENERGY COMPONENTS
36944-----------------
36945
36946One electron energy : -1017.025857732 Eh -27674.6805 eV
36947Two electron energy : 341.598744452 Eh 9295.3744 eV
36948Nuclear repulsion energy : 146.201154325 Eh 3978.3357 eV
36949 ----------------
36950 -529.225958955
36951
36952Kinetic energy : 529.180180124 Eh 14399.7248 eV
36953Potential energy : -1058.406139079 Eh -28800.6952 eV
36954Virial ratio : -2.000086509
36955 ----------------
36956 -529.225958955
36957
36958Core energy : -516.905417122 Eh -14065.7115 eV
36959
36960
36961----------------------------
36962LOEWDIN REDUCED ACTIVE MOs
36963----------------------------
36964
36965 12 13 14 15 16 17
36966 -0.67133 -0.66488 -0.51661 -0.46545 -0.33585 -0.73848
36967 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
36968 -------- -------- -------- -------- -------- --------
36969 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
36970 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
36971 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
36972 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
36973 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
36974 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
36975 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
36976 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
36977 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
36978 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
36979 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
36980 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
36981 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
36982 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
36983 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
36984
36985 18 19 20 21 22 23
36986 -1.04778 -0.61309 -0.18103 0.52664 1.06265 0.80330
36987 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927
36988 -------- -------- -------- -------- -------- --------
36989 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
36990 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
36991 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
36992 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
36993 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
36994 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
36995 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
36996 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
36997 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
36998 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
36999 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
37000 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
37001 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
37002 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
37003 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
37004 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
37005 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
37006
37007 24 25 26 27 28 29
37008 1.87627 0.05995 0.15984 0.22548 0.27503 0.29594
37009 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
37010 -------- -------- -------- -------- -------- --------
37011 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
37012 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
37013 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
37014 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
37015 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
37016 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
37017 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
37018 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
37019 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
37020 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
37021 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
37022 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
37023 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
37024 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
37025 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
37026 3 P pz 0.0 18.7 0.0 0.0 0.0 11.1
37027 3 P px 0.0 0.0 7.3 18.6 15.5 0.0
37028 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
37029 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
37030 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
37031 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
37032 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
37033 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
37034 4 O dx2y2 10.5 0.0 0.1 0.0 0.0 0.0
37035 4 O dxy 33.3 0.0 0.0 0.0 0.0 0.0
37036 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
37037
37038
37039-------------------------------------------------------------
37040 Forming the transition density ... done in 0.000384 sec
37041-------------------------------------------------------------
37042
37043
37044
37045==========================================
37046CASSCF UV, CD spectra and dipole moments
37047==========================================
37048-------------------
37049ABSORPTION SPECTRUM
37050-------------------
37051
37052Center of mass = ( 0.0000, -0.0000, -0.0000)
37053Nuclear contribution to the dipole moment = -1.798504, -1.049196, 0.000036 au
37054
37055Calculating the Dipole integrals ... done
37056Transforming integrals ... done
37057Calculating the Linear Momentum integrals ... done
37058Transforming integrals ... done
37059Calculating the Angular Momentum integrals ... done
37060Transforming integrals ... done
37061
37062------------------------------------------------------------------------------
37063 DIPOLE MOMENTS
37064------------------------------------------------------------------------------
37065 Root Block TX TY TZ |T|
37066 (Debye) (Debye) (Debye) (Debye)
37067------------------------------------------------------------------------------
37068 0 0 -0.10006 -0.05679 -0.00023 0.11505
37069
37070--------------
37071CASSCF TIMINGS
37072--------------
37073
37074Total time ... 12.9 sec
37075Sum of individual times ... 12.7 sec ( 98.8%)
37076
37077Calculation of AO operators
37078 F(Core) operator ... 2.6 sec ( 19.9%)
37079 G(Act) operator ... 2.5 sec ( 19.7%)
37080 J(AO) operators ... 0.0 sec ( 0.0%)
37081Calculation of MO transformed quantities
37082 J(MO) operators ... 7.3 sec ( 56.9%)
37083 (pq|rs) integrals ... 0.0 sec ( 0.0%)
37084 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
37085Configuration interaction steps
37086 CI-setup phase ... 0.0 sec ( 0.1%)
37087 CI-solution phase ... 0.3 sec ( 2.0%)
37088 Generation of densities ... 0.0 sec ( 0.1%)
37089Orbital improvement steps
37090 Orbital gradient ... 0.0 sec ( 0.0%)
37091 O(1) converger ... 0.0 sec ( 0.0%)
37092Properties ... 0.0 sec ( 0.0%)
37093 SOC integral calculation ... 0.0 sec ( 0.0%)
37094 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
37095 SOC RMEs ... 0.0 sec ( 0.0%)
37096
37097Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
37098
37099------------------------- --------------------
37100FINAL SINGLE POINT ENERGY -529.225958954576
37101------------------------- --------------------
37102
37103
37104
37105 ************************************************************
37106 * Program running with 4 parallel MPI-processes *
37107 * working on a common directory *
37108 ************************************************************
37109------------------------------------------------------------------------------
37110 ORCA SCF GRADIENT CALCULATION
37111------------------------------------------------------------------------------
37112
37113Gradient of the Hartree-Fock SCF energy:
37114Hartree-Fock type ... CASSCF
37115Number of electrons in CAS ... 7
37116Number of orbitals in CAS ... 8
37117File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
37118Number of operators ... 1
37119Number of atoms ... 6
37120Basis set dimensions ... 159
37121Integral neglect threshold ... 1.0e-13
37122Integral primitive cutoff ... 1.0e-14
37123SHARK Integral package ... ON
37124
37125Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
37126HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
37127Two-Electron gradient (SHARK) ... done ( 6.4 sec)
37128
37129------------------
37130CARTESIAN GRADIENT
37131------------------
37132
37133 1 C : 0.000018116 0.000019497 -0.000003101
37134 2 C : -0.000042006 0.000038000 0.000000833
37135 3 C : 0.000038696 -0.000050498 0.000016587
37136 4 P : -0.000001684 -0.000003278 -0.000007582
37137 5 O : -0.000013122 -0.000003721 -0.000006738
37138 6 - : 0.000000000 0.000000000 0.000000000
37139
37140Difference to translation invariance:
37141 : -0.0000000000 -0.0000000000 0.0000000000
37142
37143Difference to rotation invariance:
37144 : 0.0000183737 -0.0000315700 -0.0001955094
37145
37146Norm of the cartesian gradient ... 0.0000924787
37147RMS gradient ... 0.0000217974
37148MAX gradient ... 0.0000504983
37149
37150-------
37151TIMINGS
37152-------
37153
37154Total SCF gradient time ... 6.514 sec
37155
37156One electron gradient .... 0.020 sec ( 0.3%)
37157Two electron gradient .... 6.406 sec ( 98.3%)
37158
37159Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
37160------------------------------------------------------------------------------
37161 ORCA GEOMETRY RELAXATION STEP
37162------------------------------------------------------------------------------
37163
37164Reading the OPT-File ....done
37165Number of atoms .... 6
37166Number of degrees of freedom .... 18
37167Current Energy .... -529.225958955 Eh
37168Current gradient norm .... 0.000092479 Eh/bohr
37169# of structures/gradients available .... 44
37170# of structures/gradients to be used .... 10
37171First structure used .... 34
37172Maximum allowed component of the step .... 0.300
37173Making redundant internal coordinates ... done
37174Evaluating the coordinates ... done
37175Calculating the B-matrix .... done
37176Evaluating the initial hessian ... done
37177Transforming the gradients ....done
37178Building the approximate hessian ....(BFGS)done
37179Eigenvalues of the approximate hessian:
37180 -439.491700 0.197336 0.626338 1.283298 3.225803 5.290006
37181 7.204670 8.599377 9.478976 13.207801 24.934021 29.863894
37182 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
37183
37184computing the step ....done
37185
37186The length of the step is .... 0.000027
37187Storing new coordinates ....done
37188The predicted energy change is .... -0.000000001
37189Previously predicted energy change .... -0.000000009
37190Actually observed energy change .... -0.000000059
37191Ratio of predicted to observed change .... 6.375798736
37192
37193 .--------------------.
37194 ----------------------|Geometry convergence|-------------------------
37195 Item value Tolerance Converged
37196 ---------------------------------------------------------------------
37197 Energy change -0.0000000586 0.0000000100 NO
37198 RMS gradient 0.0000217974 0.0000080000 NO
37199 MAX gradient 0.0000504983 0.0000300000 NO
37200 RMS step 0.0000064007 0.0001000000 YES
37201 MAX step 0.0000139563 0.0002000000 YES
37202 -------------------------------------------------------------------------
37203
37204The optimization has not yet converged - more geometry cycles are needed
37205
37206
37207 *************************************************************
37208 * GEOMETRY OPTIMIZATION CYCLE 45 *
37209 *************************************************************
37210---------------------------------
37211CARTESIAN COORDINATES (ANGSTROEM)
37212---------------------------------
37213 C -1.630415 -0.950892 -0.000000
37214 C -0.524212 -0.307432 0.000055
37215 C 0.565018 0.328849 0.000079
37216 P 1.969544 1.148984 -0.000050
37217 O -2.619608 -1.526698 -0.000047
37218 - 0.001404 -0.037417 -0.006524
37219
37220----------------------------
37221CARTESIAN COORDINATES (A.U.)
37222----------------------------
37223 NO LB ZA FRAG MASS X Y Z
37224 0 C 6.0000 0 12.011 -3.081038 -1.796925 -0.000001
37225 1 C 6.0000 0 12.011 -0.990617 -0.580962 0.000105
37226 2 C 6.0000 0 12.011 1.067730 0.621435 0.000149
37227 3 P 15.0000 0 30.974 3.721900 2.171266 -0.000094
37228 4 O 8.0000 0 15.999 -4.950341 -2.885040 -0.000088
37229 5 - 0.0000 0 0.000 0.002653 -0.070707 -0.012328
37230
37231--------------------------------
37232INTERNAL COORDINATES (ANGSTROEM)
37233--------------------------------
37234 C 0 0 0 0.000000000000 0.00000000 0.00000000
37235 C 1 0 0 1.279736840588 0.00000000 0.00000000
37236 C 2 1 0 1.261457953412 179.89419512 0.00000000
37237 P 3 2 1 1.626442458851 179.98854482 209.96500197
37238 O 1 2 3 1.144575955352 179.98228979 179.80813313
37239 - 2 1 5 0.590951126880 176.93666951 12.66157866
37240
37241---------------------------
37242INTERNAL COORDINATES (A.U.)
37243---------------------------
37244 C 0 0 0 0.000000000000 0.00000000 0.00000000
37245 C 1 0 0 2.418352152201 0.00000000 0.00000000
37246 C 2 1 0 2.383810061405 179.89419512 0.00000000
37247 P 3 2 1 3.073530819809 179.98854482 209.96500197
37248 O 1 2 3 2.162935095087 179.98228979 179.80813313
37249 - 2 1 5 1.116735788335 176.93666951 12.66157866
37250
37251
37252
37253 ************************************************************
37254 * Program running with 4 parallel MPI-processes *
37255 * working on a common directory *
37256 ************************************************************
37257------------------------------------------------------------------------------
37258 ___
37259 / \ - P O W E R E D B Y -
37260 / \
37261 | | | _ _ __ _____ __ __
37262 | | | | | | | / \ | _ \ | | / |
37263 \ \/ | | | | / \ | | | | | | / /
37264 / \ \ | |__| | / /\ \ | |_| | | |/ /
37265 | | | | __ | / /__\ \ | / | \
37266 | | | | | | | | __ | | \ | |\ \
37267 \ / | | | | | | | | | |\ \ | | \ \
37268 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
37269
37270 - O R C A' S B I G F R I E N D -
37271 &
37272 - I N T E G R A L F E E D E R -
37273
37274 v1 FN, 2020, v2 2021
37275------------------------------------------------------------------------------
37276
37277
37278Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
37279----------------------
37280SHARK INTEGRAL PACKAGE
37281----------------------
37282
37283Number of atoms ... 6
37284Number of basis functions ... 208
37285Number of shells ... 92
37286Maximum angular momentum ... 3
37287Integral batch strategy ... SHARK/LIBINT Hybrid
37288RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
37289Printlevel ... 1
37290Contraction scheme used ... PARTIAL GENERAL contraction
37291Coulomb Range Separation ... NOT USED
37292Exchange Range Separation ... NOT USED
37293Finite Nucleus Model ... NOT USED
37294Auxiliary Coulomb fitting basis ... NOT available
37295Auxiliary J/K fitting basis ... NOT available
37296Auxiliary Correlation fitting basis ... NOT available
37297Auxiliary 'external' fitting basis ... NOT available
37298Integral threshold ... 1.000000e-13
37299Primitive cut-off ... 1.000000e-14
37300Primitive pair pre-selection threshold ... 1.000000e-14
37301
37302Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
37303Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
37304Organizing shell pair data ... done ( 0.0 sec)
37305Shell pair information
37306Total number of shell pairs ... 4278
37307Shell pairs after pre-screening ... 3158
37308Total number of primitive shell pairs ... 5062
37309Primitive shell pairs kept ... 3651
37310 la=0 lb=0: 888 shell pairs
37311 la=1 lb=0: 893 shell pairs
37312 la=1 lb=1: 207 shell pairs
37313 la=2 lb=0: 507 shell pairs
37314 la=2 lb=1: 207 shell pairs
37315 la=2 lb=2: 62 shell pairs
37316 la=3 lb=0: 233 shell pairs
37317 la=3 lb=1: 93 shell pairs
37318 la=3 lb=2: 53 shell pairs
37319 la=3 lb=3: 15 shell pairs
37320
37321Calculating one electron integrals ... done ( 0.0 sec)
37322Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.200877935453 Eh
37323
37324SHARK setup successfully completed in 0.2 seconds
37325
37326Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
37327
37328
37329 ************************************************************
37330 * Program running with 4 parallel MPI-processes *
37331 * working on a common directory *
37332 ************************************************************
37333
37334Diagonalization of the overlap matrix:
37335Smallest eigenvalue ... 1.783e-05
37336Time for diagonalization ... 0.007 sec
37337Threshold for overlap eigenvalues ... 1.000e-08
37338Number of eigenvalues below threshold ... 0
37339Time for construction of square roots ... 0.003 sec
37340Total time needed ... 0.010 sec
37341
37342
37343
37344 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
37345
37346
37347
37348 ************************************************************
37349 * Program running with 4 parallel MPI-processes *
37350 * working on a common directory *
37351 ************************************************************
37352-------------------------------------------------------------------------------
37353 ORCA-CASSCF
37354-------------------------------------------------------------------------------
37355
37356Setting up the integral package ... done
37357Building the CAS space ... done (1016 configurations for Mult=2)
37358----------------
37359GENERAL CI SETUP
37360----------------
37361
37362Checking configurations ... done
37363Determining NSOMO,NDOMO and NVMO ... done
37364Building up the tree ... done
37365Building N-1 electron tree ... done
37366Building RI configuration space ... done
37367Analyzing the RI configuration space ... done
37368Determining NDOMO,NSOMO,NVMO for RI space ... done
37369Determination of address arrays ... done
37370Looking for max. no of open shells ... done
37371Setting up coupling coefficient container ... Memory for address arrays ... done
37372Make address arrays ... done
37373Memory for buffers ... done
37374Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
37375Trivial cases - DOMO's ... done ( 0.0 MB)
37376Number of open shells ... 1
37377domo->virtual excitations ... done ( 0.0 MB)
37378domo->somo excitations ... done ( 0.0 MB)
37379somo->virtual excitations ... done ( 0.0 MB)
37380somo->somo excitations ... done ( 0.0 MB)
37381Number of open shells ... 3
37382domo->virtual excitations ... done ( 0.0 MB)
37383domo->somo excitations ... done ( 0.0 MB)
37384somo->virtual excitations ... done ( 0.0 MB)
37385somo->somo excitations ... done ( 0.0 MB)
37386Number of open shells ... 5
37387domo->virtual excitations ... done ( 0.0 MB)
37388domo->somo excitations ... done ( 0.0 MB)
37389somo->virtual excitations ... done ( 0.0 MB)
37390somo->somo excitations ... done ( 0.0 MB)
37391Number of open shells ... 7
37392domo->virtual excitations ... done ( 0.1 MB)
37393domo->somo excitations ... done ( 0.1 MB)
37394somo->virtual excitations ... done ( 0.1 MB)
37395somo->somo excitations ... done ( 0.1 MB)
37396Coupling container construction done
37397done
37398Now recording sub-block dimensions ... done
37399Memory used for TGeneralCI arrays = 0.7 MB
37400 Original space = 0.0
37401 RI space = 0.0
37402 Address arrays = 0.1
37403 Coupling coeffs = 0.5
37404Multiplicity ... 2
37405# of electrons ... 7
37406# of orbitals ... 8
37407# of roots requested ... 1
37408Configuration space:
37409# of configurations ... 1016
37410# of CSF's ... 2352
37411# of rejected configurations ... 0
37412Min. # of SOMOs ... 1
37413Max. # of SOMOs ... 7
37414Max. # of DOMOs ... 3
37415Max. # of VMOs ... 4
37416RI Configuration space:
37417# of configurations ... 1016
37418# of CSF's ... 2352
37419# of rejected configurations ... 0
37420Min. # of SOMOs ... 0
37421Max. # of SOMOs ... 7
37422Max. # of DOMOs ... 3
37423Max. # of VMOs ... 4
37424(N-1) Electron Configuration space:
37425# of configurations ... 784
37426CSF dimensions:
37427 1 SOMOs give 1 CSFs
37428 3 SOMOs give 2 CSFs
37429 5 SOMOs give 5 CSFs
37430 7 SOMOs give 14 CSFs
37431
37432
37433SYSTEM-SPECIFIC SETTINGS:
37434Number of active electrons ... 7
37435Number of active orbitals ... 8
37436Total number of electrons ... 41
37437Total number of orbitals ... 159
37438
37439Determined orbital ranges:
37440 Internal 0 - 16 ( 17 orbitals)
37441 Active 17 - 24 ( 8 orbitals)
37442 External 25 - 158 ( 134 orbitals)
37443Number of rotation parameters ... 3486
37444
37445CI-STEP:
37446CI strategy ... General CI
37447Number of multiplicity blocks ... 1
37448BLOCK 1 WEIGHT= 1.0000
37449 Multiplicity ... 2
37450 #(Configurations) ... 1016
37451 #(CSFs) ... 2352
37452 #(Roots) ... 1
37453 ROOT=0 WEIGHT= 1.000000
37454
37455 PrintLevel ... 1
37456 N(GuessMat) ... 512
37457 MaxDim(CI) ... 10
37458 MaxIter(CI) ... 64
37459 Energy Tolerance CI ... 1.00e-08
37460 Residual Tolerance CI ... 1.00e-08
37461 Shift(CI) ... 1.00e-04
37462
37463INTEGRAL-TRANSFORMATION-STEP:
37464 Algorithm ... EXACT
37465
37466ORBITAL-IMPROVEMENT-STEP:
37467 Algorithm ... SuperCI(PT)
37468 Default Parametrization ... CAYLEY
37469 Act-Act rotations ... depends on algorithm used
37470
37471 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
37472 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
37473
37474 MaxRot ... 2.00e-01
37475 Max. no of vectors (DIIS) ... 15
37476 DThresh (cut-off) metric ... 1.00e-06
37477 Switch step at gradient ... 3.00e-02
37478 Switch step at iteration ... 50
37479 Switch step to ... SuperCI(PT)
37480
37481SCF-SETTINGS:
37482 Incremental ... on
37483 RIJCOSX approximation ... off
37484 RI-JK approximation ... off
37485 AO integral handling ... DIRECT
37486 Integral Neglect Thresh ... 1.00e-13
37487 Primitive cutoff TCut ... 1.00e-14
37488 Energy convergence tolerance ... 1.00e-07
37489 Orbital gradient convergence ... 1.00e-05
37490 Max. number of iterations ... 75
37491
37492
37493FINAL ORBITALS:
37494 Active Orbitals ... natural
37495 Internal Orbitals ... canonical
37496 External Orbitals ... canonical
37497
37498------------------
37499CAS-SCF ITERATIONS
37500------------------
37501
37502
37503MACRO-ITERATION 1:
37504 --- Inactive Energy E0 = -516.90541662 Eh
37505CI-ITERATION 0:
37506 -529.220217410 0.026912284131 ( 0.00)
37507CI-ITERATION 1:
37508 -529.225917461 0.000186475542 ( 0.00)
37509CI-ITERATION 2:
37510 -529.225958301 0.000003047092 ( 0.00)
37511CI-ITERATION 3:
37512 -529.225958946 0.000000033599 ( 0.00)
37513CI-ITERATION 4:
37514 -529.225958953 0.000000000218 ( 0.00)
37515 CI-PROBLEM SOLVED
37516 DENSITIES MADE
37517
37518 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
37519
37520BLOCK 1 MULT= 2 NROOTS= 1
37521ROOT 0: E= -529.2259589531 Eh
37522 0.97333 [ 0]: 22210000
37523 0.00897 [ 24]: 22012000
37524 0.00804 [ 70]: 21111100
37525 0.00438 [ 634]: 02210020
37526 0.00336 [ 148]: 20210200
37527
37528 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
37529
37530 E(CAS)= -529.225958953 Eh DE= 0.000000e+00
37531 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
37532 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
37533 ||g|| = 4.599992e-04 Max(G)= 1.762628e-04 Rot=23,3
37534 --- Orbital Update [SuperCI(PT)]
37535 --- Canonicalize Internal Space
37536 --- Canonicalize External Space
37537 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000869643 Max(X)(18,13) = -0.000433897
37538 --- SFit(Active Orbitals)
37539
37540MACRO-ITERATION 2:
37541 --- Inactive Energy E0 = -516.90562322 Eh
37542CI-ITERATION 0:
37543 -529.220217632 0.026909740934 ( 0.00)
37544CI-ITERATION 1:
37545 -529.225917532 0.000186448178 ( 0.00)
37546CI-ITERATION 2:
37547 -529.225958365 0.000003046486 ( 0.00)
37548CI-ITERATION 3:
37549 -529.225959010 0.000000033591 ( 0.00)
37550CI-ITERATION 4:
37551 -529.225959017 0.000000000218 ( 0.00)
37552 CI-PROBLEM SOLVED
37553 DENSITIES MADE
37554 E(CAS)= -529.225959017 Eh DE= -6.420134e-08
37555 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
37556 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
37557 ||g|| = 1.891827e-04 Max(G)= 7.080763e-05 Rot=24,14
37558 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
37559 --- FINALIZING ORBITALS ---
37560 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
37561 --- Forming Natural Orbitals
37562 --- Canonicalize Internal Space
37563 --- Canonicalize External Space
37564
37565MACRO-ITERATION 3:
37566 --- Inactive Energy E0 = -516.90562322 Eh
37567 --- All densities will be recomputed
37568CI-ITERATION 0:
37569 -529.220217634 0.026909606025 ( 0.00)
37570CI-ITERATION 1:
37571 -529.225917528 0.000186464044 ( 0.00)
37572CI-ITERATION 2:
37573 -529.225958365 0.000003046775 ( 0.00)
37574CI-ITERATION 3:
37575 -529.225959010 0.000000033595 ( 0.00)
37576CI-ITERATION 4:
37577 -529.225959017 0.000000000218 ( 0.00)
37578 CI-PROBLEM SOLVED
37579 DENSITIES MADE
37580 E(CAS)= -529.225959017 Eh DE= 2.273737e-13
37581 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
37582 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
37583 ||g|| = 1.891827e-04 Max(G)= -7.080727e-05 Rot=24,14
37584--------------
37585CASSCF RESULTS
37586--------------
37587
37588Final CASSCF energy : -529.225959017 Eh -14400.9705 eV
37589
37590
37591---------------------------------------------
37592CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
37593---------------------------------------------
37594
37595ROOT 0: E= -529.2259590173 Eh
37596 0.97333 [ 0]: 22210000
37597 0.00897 [ 24]: 22012000
37598 0.00804 [ 70]: 21111100
37599 0.00438 [ 634]: 02210020
37600 0.00336 [ 148]: 20210200
37601
37602
37603--------------
37604DENSITY MATRIX
37605--------------
37606
37607 0 1 2 3 4 5
37608 0 1.990731 0.000000 0.000000 -0.000000 0.000000 -0.000000
37609 1 0.000000 1.982846 -0.000000 -0.000000 -0.000000 0.000000
37610 2 0.000000 -0.000000 1.972857 0.000000 0.000000 -0.000000
37611 3 -0.000000 -0.000000 0.000000 1.000000 0.000000 -0.000000
37612 4 0.000000 -0.000000 0.000000 0.000000 0.026725 0.000000
37613 5 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.015523
37614 6 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000
37615 7 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000
37616 6 7
37617 0 -0.000000 -0.000000
37618 1 0.000000 0.000000
37619 2 -0.000000 0.000000
37620 3 0.000000 -0.000000
37621 4 -0.000000 0.000000
37622 5 -0.000000 -0.000000
37623 6 0.009269 0.000000
37624 7 0.000000 0.002048
37625Trace of the electron density: 7.000000
37626Extracting Spin-Density from 2-RDM (MULT=2) ... done
37627
37628-------------------
37629SPIN-DENSITY MATRIX
37630-------------------
37631
37632 0 1 2 3 4 5
37633 0 0.000194 0.000004 -0.000000 -0.000009 0.000002 0.000238
37634 1 0.000004 -0.000003 -0.000000 -0.000015 0.000000 0.000045
37635 2 -0.000000 -0.000000 -0.000001 -0.000000 -0.000041 0.000000
37636 3 -0.000009 -0.000015 -0.000000 0.999613 -0.000001 -0.000028
37637 4 0.000002 0.000000 -0.000041 -0.000001 0.000001 0.000000
37638 5 0.000238 0.000045 0.000000 -0.000028 0.000000 0.000003
37639 6 0.014808 0.000342 -0.000001 0.000005 0.000000 0.000001
37640 7 0.000010 -0.000252 -0.000001 -0.000000 0.000000 0.000000
37641 6 7
37642 0 0.014808 0.000010
37643 1 0.000342 -0.000252
37644 2 -0.000001 -0.000001
37645 3 0.000005 -0.000000
37646 4 0.000000 0.000000
37647 5 0.000001 0.000000
37648 6 0.000194 -0.000001
37649 7 -0.000001 0.000000
37650Trace of the spin density: 1.000000
37651
37652-----------------
37653ENERGY COMPONENTS
37654-----------------
37655
37656One electron energy : -1017.025304807 Eh -27674.6655 eV
37657Two electron energy : 341.598467854 Eh 9295.3669 eV
37658Nuclear repulsion energy : 146.200877935 Eh 3978.3281 eV
37659 ----------------
37660 -529.225959017
37661
37662Kinetic energy : 529.180202946 Eh 14399.7254 eV
37663Potential energy : -1058.406161963 Eh -28800.6959 eV
37664Virial ratio : -2.000086466
37665 ----------------
37666 -529.225959017
37667
37668Core energy : -516.905623222 Eh -14065.7171 eV
37669
37670
37671----------------------------
37672LOEWDIN REDUCED ACTIVE MOs
37673----------------------------
37674
37675 12 13 14 15 16 17
37676 -0.67133 -0.66489 -0.51661 -0.46545 -0.33585 -0.73848
37677 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
37678 -------- -------- -------- -------- -------- --------
37679 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
37680 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
37681 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
37682 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
37683 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
37684 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
37685 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
37686 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
37687 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
37688 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
37689 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
37690 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
37691 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
37692 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
37693 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
37694
37695 18 19 20 21 22 23
37696 -1.04770 -0.61309 -0.18103 0.52663 1.06265 0.80330
37697 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927
37698 -------- -------- -------- -------- -------- --------
37699 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
37700 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
37701 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
37702 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
37703 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
37704 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
37705 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
37706 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
37707 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
37708 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
37709 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
37710 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
37711 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
37712 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
37713 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
37714 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
37715 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
37716
37717 24 25 26 27 28 29
37718 1.87615 0.05996 0.15984 0.22548 0.27502 0.29594
37719 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
37720 -------- -------- -------- -------- -------- --------
37721 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
37722 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
37723 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
37724 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
37725 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
37726 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
37727 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
37728 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
37729 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
37730 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
37731 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
37732 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
37733 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
37734 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
37735 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
37736 3 P pz 0.0 18.7 0.0 0.0 0.0 11.1
37737 3 P px 0.0 0.0 7.3 18.6 15.5 0.0
37738 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
37739 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
37740 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
37741 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
37742 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
37743 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
37744 4 O dx2y2 10.5 0.0 0.1 0.0 0.0 0.0
37745 4 O dxy 33.3 0.0 0.0 0.0 0.0 0.0
37746 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
37747
37748
37749-------------------------------------------------------------
37750 Forming the transition density ... done in 0.000387 sec
37751-------------------------------------------------------------
37752
37753
37754
37755==========================================
37756CASSCF UV, CD spectra and dipole moments
37757==========================================
37758-------------------
37759ABSORPTION SPECTRUM
37760-------------------
37761
37762Center of mass = ( 0.0000, -0.0000, -0.0000)
37763Nuclear contribution to the dipole moment = -1.798510, -1.049199, 0.000037 au
37764
37765Calculating the Dipole integrals ... done
37766Transforming integrals ... done
37767Calculating the Linear Momentum integrals ... done
37768Transforming integrals ... done
37769Calculating the Angular Momentum integrals ... done
37770Transforming integrals ... done
37771
37772------------------------------------------------------------------------------
37773 DIPOLE MOMENTS
37774------------------------------------------------------------------------------
37775 Root Block TX TY TZ |T|
37776 (Debye) (Debye) (Debye) (Debye)
37777------------------------------------------------------------------------------
37778 0 0 -0.10024 -0.05687 -0.00028 0.11525
37779
37780--------------
37781CASSCF TIMINGS
37782--------------
37783
37784Total time ... 12.9 sec
37785Sum of individual times ... 12.7 sec ( 98.7%)
37786
37787Calculation of AO operators
37788 F(Core) operator ... 2.6 sec ( 19.8%)
37789 G(Act) operator ... 2.5 sec ( 19.7%)
37790 J(AO) operators ... 0.0 sec ( 0.0%)
37791Calculation of MO transformed quantities
37792 J(MO) operators ... 7.3 sec ( 56.9%)
37793 (pq|rs) integrals ... 0.0 sec ( 0.0%)
37794 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
37795Configuration interaction steps
37796 CI-setup phase ... 0.0 sec ( 0.1%)
37797 CI-solution phase ... 0.3 sec ( 2.1%)
37798 Generation of densities ... 0.0 sec ( 0.1%)
37799Orbital improvement steps
37800 Orbital gradient ... 0.0 sec ( 0.0%)
37801 O(1) converger ... 0.0 sec ( 0.0%)
37802Properties ... 0.0 sec ( 0.0%)
37803 SOC integral calculation ... 0.0 sec ( 0.0%)
37804 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
37805 SOC RMEs ... 0.0 sec ( 0.0%)
37806
37807Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
37808
37809------------------------- --------------------
37810FINAL SINGLE POINT ENERGY -529.225959017267
37811------------------------- --------------------
37812
37813
37814
37815 ************************************************************
37816 * Program running with 4 parallel MPI-processes *
37817 * working on a common directory *
37818 ************************************************************
37819------------------------------------------------------------------------------
37820 ORCA SCF GRADIENT CALCULATION
37821------------------------------------------------------------------------------
37822
37823Gradient of the Hartree-Fock SCF energy:
37824Hartree-Fock type ... CASSCF
37825Number of electrons in CAS ... 7
37826Number of orbitals in CAS ... 8
37827File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
37828Number of operators ... 1
37829Number of atoms ... 6
37830Basis set dimensions ... 159
37831Integral neglect threshold ... 1.0e-13
37832Integral primitive cutoff ... 1.0e-14
37833SHARK Integral package ... ON
37834
37835Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
37836HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
37837Two-Electron gradient (SHARK) ... done ( 6.4 sec)
37838
37839------------------
37840CARTESIAN GRADIENT
37841------------------
37842
37843 1 C : 0.000002821 -0.000045793 -0.000010896
37844 2 C : 0.000046771 0.000000271 0.000016295
37845 3 C : -0.000043531 0.000024253 0.000008059
37846 4 P : -0.000003860 0.000009459 -0.000008480
37847 5 O : -0.000002201 0.000011810 -0.000004978
37848 6 - : 0.000000000 0.000000000 0.000000000
37849
37850Difference to translation invariance:
37851 : -0.0000000000 -0.0000000000 0.0000000000
37852
37853Difference to rotation invariance:
37854 : 0.0000110686 -0.0000191163 0.0002047825
37855
37856Norm of the cartesian gradient ... 0.0000870073
37857RMS gradient ... 0.0000205078
37858MAX gradient ... 0.0000467708
37859
37860-------
37861TIMINGS
37862-------
37863
37864Total SCF gradient time ... 6.541 sec
37865
37866One electron gradient .... 0.018 sec ( 0.3%)
37867Two electron gradient .... 6.428 sec ( 98.3%)
37868
37869Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
37870------------------------------------------------------------------------------
37871 ORCA GEOMETRY RELAXATION STEP
37872------------------------------------------------------------------------------
37873
37874Reading the OPT-File ....done
37875Number of atoms .... 6
37876Number of degrees of freedom .... 18
37877Current Energy .... -529.225959017 Eh
37878Current gradient norm .... 0.000087007 Eh/bohr
37879# of structures/gradients available .... 45
37880# of structures/gradients to be used .... 10
37881First structure used .... 35
37882Maximum allowed component of the step .... 0.300
37883Making redundant internal coordinates ... done
37884Evaluating the coordinates ... done
37885Calculating the B-matrix .... done
37886Evaluating the initial hessian ... done
37887Transforming the gradients ....done
37888Building the approximate hessian ....(BFGS)done
37889Eigenvalues of the approximate hessian:
37890 -436.478095 0.211798 0.652241 1.494175 4.234196 6.527670
37891 7.240510 8.441541 9.872158 13.664410 24.851679 30.030745
37892 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
37893
37894computing the step ....done
37895
37896The length of the step is .... 0.000055
37897Storing new coordinates ....done
37898The predicted energy change is .... -0.000000001
37899Previously predicted energy change .... -0.000000001
37900Actually observed energy change .... -0.000000063
37901Ratio of predicted to observed change .... 99.985669930
37902
37903 .--------------------.
37904 ----------------------|Geometry convergence|-------------------------
37905 Item value Tolerance Converged
37906 ---------------------------------------------------------------------
37907 Energy change -0.0000000627 0.0000000100 NO
37908 RMS gradient 0.0000205078 0.0000080000 NO
37909 MAX gradient 0.0000467708 0.0000300000 NO
37910 RMS step 0.0000130245 0.0001000000 YES
37911 MAX step 0.0000284485 0.0002000000 YES
37912 -------------------------------------------------------------------------
37913
37914The optimization has not yet converged - more geometry cycles are needed
37915
37916
37917 *************************************************************
37918 * GEOMETRY OPTIMIZATION CYCLE 46 *
37919 *************************************************************
37920---------------------------------
37921CARTESIAN COORDINATES (ANGSTROEM)
37922---------------------------------
37923 C -1.630419 -0.950880 0.000003
37924 C -0.524220 -0.307426 0.000054
37925 C 0.565010 0.328855 0.000077
37926 P 1.969547 1.148976 -0.000049
37927 O -2.619593 -1.526707 -0.000048
37928 - 0.001397 -0.037411 -0.006525
37929
37930----------------------------
37931CARTESIAN COORDINATES (A.U.)
37932----------------------------
37933 NO LB ZA FRAG MASS X Y Z
37934 0 C 6.0000 0 12.011 -3.081046 -1.796903 0.000005
37935 1 C 6.0000 0 12.011 -0.990633 -0.580950 0.000102
37936 2 C 6.0000 0 12.011 1.067713 0.621446 0.000146
37937 3 P 15.0000 0 30.974 3.721905 2.171250 -0.000093
37938 4 O 8.0000 0 15.999 -4.950313 -2.885057 -0.000090
37939 5 - 0.0000 0 0.000 0.002640 -0.070697 -0.012330
37940
37941--------------------------------
37942INTERNAL COORDINATES (ANGSTROEM)
37943--------------------------------
37944 C 0 0 0 0.000000000000 0.00000000 0.00000000
37945 C 1 0 0 1.279730286263 0.00000000 0.00000000
37946 C 2 1 0 1.261457545872 179.89410911 0.00000000
37947 P 3 2 1 1.626445332889 179.98806871 208.06916511
37948 O 1 2 3 1.144569751666 179.98078381 178.66930569
37949 - 2 1 5 0.590952300859 176.93669923 11.40749310
37950
37951---------------------------
37952INTERNAL COORDINATES (A.U.)
37953---------------------------
37954 C 0 0 0 0.000000000000 0.00000000 0.00000000
37955 C 1 0 0 2.418339766322 0.00000000 0.00000000
37956 C 2 1 0 2.383809291267 179.89410911 0.00000000
37957 P 3 2 1 3.073536250955 179.98806871 208.06916511
37958 O 1 2 3 2.162923371818 179.98078381 178.66930569
37959 - 2 1 5 1.116738006834 176.93669923 11.40749310
37960
37961
37962
37963 ************************************************************
37964 * Program running with 4 parallel MPI-processes *
37965 * working on a common directory *
37966 ************************************************************
37967------------------------------------------------------------------------------
37968 ___
37969 / \ - P O W E R E D B Y -
37970 / \
37971 | | | _ _ __ _____ __ __
37972 | | | | | | | / \ | _ \ | | / |
37973 \ \/ | | | | / \ | | | | | | / /
37974 / \ \ | |__| | / /\ \ | |_| | | |/ /
37975 | | | | __ | / /__\ \ | / | \
37976 | | | | | | | | __ | | \ | |\ \
37977 \ / | | | | | | | | | |\ \ | | \ \
37978 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
37979
37980 - O R C A' S B I G F R I E N D -
37981 &
37982 - I N T E G R A L F E E D E R -
37983
37984 v1 FN, 2020, v2 2021
37985------------------------------------------------------------------------------
37986
37987
37988Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
37989----------------------
37990SHARK INTEGRAL PACKAGE
37991----------------------
37992
37993Number of atoms ... 6
37994Number of basis functions ... 208
37995Number of shells ... 92
37996Maximum angular momentum ... 3
37997Integral batch strategy ... SHARK/LIBINT Hybrid
37998RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
37999Printlevel ... 1
38000Contraction scheme used ... PARTIAL GENERAL contraction
38001Coulomb Range Separation ... NOT USED
38002Exchange Range Separation ... NOT USED
38003Finite Nucleus Model ... NOT USED
38004Auxiliary Coulomb fitting basis ... NOT available
38005Auxiliary J/K fitting basis ... NOT available
38006Auxiliary Correlation fitting basis ... NOT available
38007Auxiliary 'external' fitting basis ... NOT available
38008Integral threshold ... 1.000000e-13
38009Primitive cut-off ... 1.000000e-14
38010Primitive pair pre-selection threshold ... 1.000000e-14
38011
38012Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
38013Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
38014Organizing shell pair data ... done ( 0.0 sec)
38015Shell pair information
38016Total number of shell pairs ... 4278
38017Shell pairs after pre-screening ... 3158
38018Total number of primitive shell pairs ... 5062
38019Primitive shell pairs kept ... 3651
38020 la=0 lb=0: 888 shell pairs
38021 la=1 lb=0: 893 shell pairs
38022 la=1 lb=1: 207 shell pairs
38023 la=2 lb=0: 507 shell pairs
38024 la=2 lb=1: 207 shell pairs
38025 la=2 lb=2: 62 shell pairs
38026 la=3 lb=0: 233 shell pairs
38027 la=3 lb=1: 93 shell pairs
38028 la=3 lb=2: 53 shell pairs
38029 la=3 lb=3: 15 shell pairs
38030
38031Calculating one electron integrals ... done ( 0.0 sec)
38032Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201148104722 Eh
38033
38034SHARK setup successfully completed in 0.2 seconds
38035
38036Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
38037
38038
38039 ************************************************************
38040 * Program running with 4 parallel MPI-processes *
38041 * working on a common directory *
38042 ************************************************************
38043
38044Diagonalization of the overlap matrix:
38045Smallest eigenvalue ... 1.783e-05
38046Time for diagonalization ... 0.003 sec
38047Threshold for overlap eigenvalues ... 1.000e-08
38048Number of eigenvalues below threshold ... 0
38049Time for construction of square roots ... 0.001 sec
38050Total time needed ... 0.005 sec
38051
38052
38053
38054 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
38055
38056
38057
38058 ************************************************************
38059 * Program running with 4 parallel MPI-processes *
38060 * working on a common directory *
38061 ************************************************************
38062-------------------------------------------------------------------------------
38063 ORCA-CASSCF
38064-------------------------------------------------------------------------------
38065
38066Setting up the integral package ... done
38067Building the CAS space ... done (1016 configurations for Mult=2)
38068----------------
38069GENERAL CI SETUP
38070----------------
38071
38072Checking configurations ... done
38073Determining NSOMO,NDOMO and NVMO ... done
38074Building up the tree ... done
38075Building N-1 electron tree ... done
38076Building RI configuration space ... done
38077Analyzing the RI configuration space ... done
38078Determining NDOMO,NSOMO,NVMO for RI space ... done
38079Determination of address arrays ... done
38080Looking for max. no of open shells ... done
38081Setting up coupling coefficient container ... Memory for address arrays ... done
38082Make address arrays ... done
38083Memory for buffers ... done
38084Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
38085Trivial cases - DOMO's ... done ( 0.0 MB)
38086Number of open shells ... 1
38087domo->virtual excitations ... done ( 0.0 MB)
38088domo->somo excitations ... done ( 0.0 MB)
38089somo->virtual excitations ... done ( 0.0 MB)
38090somo->somo excitations ... done ( 0.0 MB)
38091Number of open shells ... 3
38092domo->virtual excitations ... done ( 0.0 MB)
38093domo->somo excitations ... done ( 0.0 MB)
38094somo->virtual excitations ... done ( 0.0 MB)
38095somo->somo excitations ... done ( 0.0 MB)
38096Number of open shells ... 5
38097domo->virtual excitations ... done ( 0.0 MB)
38098domo->somo excitations ... done ( 0.0 MB)
38099somo->virtual excitations ... done ( 0.0 MB)
38100somo->somo excitations ... done ( 0.0 MB)
38101Number of open shells ... 7
38102domo->virtual excitations ... done ( 0.1 MB)
38103domo->somo excitations ... done ( 0.1 MB)
38104somo->virtual excitations ... done ( 0.1 MB)
38105somo->somo excitations ... done ( 0.1 MB)
38106Coupling container construction done
38107done
38108Now recording sub-block dimensions ... done
38109Memory used for TGeneralCI arrays = 0.7 MB
38110 Original space = 0.0
38111 RI space = 0.0
38112 Address arrays = 0.1
38113 Coupling coeffs = 0.5
38114Multiplicity ... 2
38115# of electrons ... 7
38116# of orbitals ... 8
38117# of roots requested ... 1
38118Configuration space:
38119# of configurations ... 1016
38120# of CSF's ... 2352
38121# of rejected configurations ... 0
38122Min. # of SOMOs ... 1
38123Max. # of SOMOs ... 7
38124Max. # of DOMOs ... 3
38125Max. # of VMOs ... 4
38126RI Configuration space:
38127# of configurations ... 1016
38128# of CSF's ... 2352
38129# of rejected configurations ... 0
38130Min. # of SOMOs ... 0
38131Max. # of SOMOs ... 7
38132Max. # of DOMOs ... 3
38133Max. # of VMOs ... 4
38134(N-1) Electron Configuration space:
38135# of configurations ... 784
38136CSF dimensions:
38137 1 SOMOs give 1 CSFs
38138 3 SOMOs give 2 CSFs
38139 5 SOMOs give 5 CSFs
38140 7 SOMOs give 14 CSFs
38141
38142
38143SYSTEM-SPECIFIC SETTINGS:
38144Number of active electrons ... 7
38145Number of active orbitals ... 8
38146Total number of electrons ... 41
38147Total number of orbitals ... 159
38148
38149Determined orbital ranges:
38150 Internal 0 - 16 ( 17 orbitals)
38151 Active 17 - 24 ( 8 orbitals)
38152 External 25 - 158 ( 134 orbitals)
38153Number of rotation parameters ... 3486
38154
38155CI-STEP:
38156CI strategy ... General CI
38157Number of multiplicity blocks ... 1
38158BLOCK 1 WEIGHT= 1.0000
38159 Multiplicity ... 2
38160 #(Configurations) ... 1016
38161 #(CSFs) ... 2352
38162 #(Roots) ... 1
38163 ROOT=0 WEIGHT= 1.000000
38164
38165 PrintLevel ... 1
38166 N(GuessMat) ... 512
38167 MaxDim(CI) ... 10
38168 MaxIter(CI) ... 64
38169 Energy Tolerance CI ... 1.00e-08
38170 Residual Tolerance CI ... 1.00e-08
38171 Shift(CI) ... 1.00e-04
38172
38173INTEGRAL-TRANSFORMATION-STEP:
38174 Algorithm ... EXACT
38175
38176ORBITAL-IMPROVEMENT-STEP:
38177 Algorithm ... SuperCI(PT)
38178 Default Parametrization ... CAYLEY
38179 Act-Act rotations ... depends on algorithm used
38180
38181 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
38182 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
38183
38184 MaxRot ... 2.00e-01
38185 Max. no of vectors (DIIS) ... 15
38186 DThresh (cut-off) metric ... 1.00e-06
38187 Switch step at gradient ... 3.00e-02
38188 Switch step at iteration ... 50
38189 Switch step to ... SuperCI(PT)
38190
38191SCF-SETTINGS:
38192 Incremental ... on
38193 RIJCOSX approximation ... off
38194 RI-JK approximation ... off
38195 AO integral handling ... DIRECT
38196 Integral Neglect Thresh ... 1.00e-13
38197 Primitive cutoff TCut ... 1.00e-14
38198 Energy convergence tolerance ... 1.00e-07
38199 Orbital gradient convergence ... 1.00e-05
38200 Max. number of iterations ... 75
38201
38202
38203FINAL ORBITALS:
38204 Active Orbitals ... natural
38205 Internal Orbitals ... canonical
38206 External Orbitals ... canonical
38207
38208------------------
38209CAS-SCF ITERATIONS
38210------------------
38211
38212
38213MACRO-ITERATION 1:
38214 --- Inactive Energy E0 = -516.90559683 Eh
38215CI-ITERATION 0:
38216 -529.220217590 0.026909940989 ( 0.00)
38217CI-ITERATION 1:
38218 -529.225917526 0.000186463918 ( 0.00)
38219CI-ITERATION 2:
38220 -529.225958363 0.000003046728 ( 0.00)
38221CI-ITERATION 3:
38222 -529.225959008 0.000000033594 ( 0.00)
38223CI-ITERATION 4:
38224 -529.225959016 0.000000000218 ( 0.00)
38225 CI-PROBLEM SOLVED
38226 DENSITIES MADE
38227
38228 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
38229
38230BLOCK 1 MULT= 2 NROOTS= 1
38231ROOT 0: E= -529.2259590156 Eh
38232 0.97333 [ 0]: 22210000
38233 0.00897 [ 24]: 22012000
38234 0.00804 [ 70]: 21111100
38235 0.00438 [ 634]: 02210020
38236 0.00336 [ 148]: 20210200
38237
38238 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
38239
38240 E(CAS)= -529.225959016 Eh DE= 0.000000e+00
38241 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
38242 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02672 0.01552 0.00927 0.00205
38243 ||g|| = 4.544686e-04 Max(G)= -2.237240e-04 Rot=21,1
38244 --- Orbital Update [SuperCI(PT)]
38245 --- Canonicalize Internal Space
38246 --- Canonicalize External Space
38247 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000929493 Max(X)(18,13) = 0.000473778
38248 --- SFit(Active Orbitals)
38249
38250MACRO-ITERATION 2:
38251 --- Inactive Energy E0 = -516.90576581 Eh
38252CI-ITERATION 0:
38253 -529.220217820 0.026907698148 ( 0.00)
38254CI-ITERATION 1:
38255 -529.225917603 0.000186440821 ( 0.00)
38256CI-ITERATION 2:
38257 -529.225958435 0.000003046239 ( 0.00)
38258CI-ITERATION 3:
38259 -529.225959080 0.000000033588 ( 0.00)
38260CI-ITERATION 4:
38261 -529.225959087 0.000000000218 ( 0.00)
38262 CI-PROBLEM SOLVED
38263 DENSITIES MADE
38264 E(CAS)= -529.225959087 Eh DE= -7.117239e-08
38265 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
38266 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
38267 ||g|| = 1.689006e-04 Max(G)= 5.867389e-05 Rot=18,13
38268 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
38269 --- FINALIZING ORBITALS ---
38270 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
38271 --- Forming Natural Orbitals
38272 --- Canonicalize Internal Space
38273 --- Canonicalize External Space
38274
38275MACRO-ITERATION 3:
38276 --- Inactive Energy E0 = -516.90576581 Eh
38277 --- All densities will be recomputed
38278CI-ITERATION 0:
38279 -529.220217822 0.026907588585 ( 0.00)
38280CI-ITERATION 1:
38281 -529.225917600 0.000186453876 ( 0.00)
38282CI-ITERATION 2:
38283 -529.225958435 0.000003046482 ( 0.00)
38284CI-ITERATION 3:
38285 -529.225959080 0.000000033591 ( 0.00)
38286CI-ITERATION 4:
38287 -529.225959087 0.000000000218 ( 0.00)
38288 CI-PROBLEM SOLVED
38289 DENSITIES MADE
38290 E(CAS)= -529.225959087 Eh DE= 1.250555e-12
38291 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
38292 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
38293 ||g|| = 1.689006e-04 Max(G)= 5.867122e-05 Rot=18,13
38294--------------
38295CASSCF RESULTS
38296--------------
38297
38298Final CASSCF energy : -529.225959087 Eh -14400.9705 eV
38299
38300
38301---------------------------------------------
38302CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
38303---------------------------------------------
38304
38305ROOT 0: E= -529.2259590867 Eh
38306 0.97333 [ 0]: 22210000
38307 0.00897 [ 24]: 22012000
38308 0.00804 [ 70]: 21111100
38309 0.00438 [ 634]: 02210020
38310 0.00336 [ 148]: 20210200
38311
38312
38313--------------
38314DENSITY MATRIX
38315--------------
38316
38317 0 1 2 3 4 5
38318 0 1.990731 0.000000 0.000000 0.000000 0.000000 -0.000000
38319 1 0.000000 1.982846 -0.000000 0.000000 -0.000000 0.000000
38320 2 0.000000 -0.000000 1.972857 0.000000 -0.000000 -0.000000
38321 3 0.000000 0.000000 0.000000 1.000000 -0.000000 0.000000
38322 4 0.000000 -0.000000 -0.000000 -0.000000 0.026725 0.000000
38323 5 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.015523
38324 6 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
38325 7 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
38326 6 7
38327 0 0.000000 -0.000000
38328 1 0.000000 0.000000
38329 2 -0.000000 -0.000000
38330 3 -0.000000 0.000000
38331 4 -0.000000 0.000000
38332 5 0.000000 -0.000000
38333 6 0.009269 0.000000
38334 7 0.000000 0.002048
38335Trace of the electron density: 7.000000
38336Extracting Spin-Density from 2-RDM (MULT=2) ... done
38337
38338-------------------
38339SPIN-DENSITY MATRIX
38340-------------------
38341
38342 0 1 2 3 4 5
38343 0 0.000194 0.000004 0.000000 0.000010 0.000002 0.000238
38344 1 0.000004 -0.000003 0.000000 0.000016 0.000000 0.000045
38345 2 0.000000 0.000000 -0.000001 -0.000000 0.000041 -0.000000
38346 3 0.000010 0.000016 -0.000000 0.999613 0.000001 0.000031
38347 4 0.000002 0.000000 0.000041 0.000001 0.000001 0.000000
38348 5 0.000238 0.000045 -0.000000 0.000031 0.000000 0.000003
38349 6 -0.014808 -0.000342 -0.000001 0.000005 -0.000000 -0.000001
38350 7 0.000010 -0.000252 0.000001 0.000000 0.000000 0.000000
38351 6 7
38352 0 -0.014808 0.000010
38353 1 -0.000342 -0.000252
38354 2 -0.000001 0.000001
38355 3 0.000005 0.000000
38356 4 -0.000000 0.000000
38357 5 -0.000001 0.000000
38358 6 0.000194 0.000001
38359 7 0.000001 0.000000
38360Trace of the spin density: 1.000000
38361
38362-----------------
38363ENERGY COMPONENTS
38364-----------------
38365
38366One electron energy : -1017.025855492 Eh -27674.6805 eV
38367Two electron energy : 341.598748301 Eh 9295.3745 eV
38368Nuclear repulsion energy : 146.201148105 Eh 3978.3355 eV
38369 ----------------
38370 -529.225959087
38371
38372Kinetic energy : 529.180274564 Eh 14399.7273 eV
38373Potential energy : -1058.406233650 Eh -28800.6978 eV
38374Virial ratio : -2.000086331
38375 ----------------
38376 -529.225959087
38377
38378Core energy : -516.905765813 Eh -14065.7210 eV
38379
38380
38381----------------------------
38382LOEWDIN REDUCED ACTIVE MOs
38383----------------------------
38384
38385 12 13 14 15 16 17
38386 -0.67133 -0.66489 -0.51661 -0.46545 -0.33585 -0.73848
38387 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
38388 -------- -------- -------- -------- -------- --------
38389 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
38390 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
38391 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
38392 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
38393 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
38394 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
38395 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
38396 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
38397 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
38398 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
38399 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
38400 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
38401 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
38402 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
38403 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
38404
38405 18 19 20 21 22 23
38406 -1.04764 -0.61309 -0.18103 0.52663 1.06265 0.80330
38407 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927
38408 -------- -------- -------- -------- -------- --------
38409 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
38410 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
38411 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
38412 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
38413 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
38414 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
38415 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
38416 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
38417 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
38418 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
38419 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
38420 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
38421 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
38422 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
38423 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
38424 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
38425 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
38426
38427 24 25 26 27 28 29
38428 1.87605 0.05996 0.15984 0.22548 0.27502 0.29594
38429 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
38430 -------- -------- -------- -------- -------- --------
38431 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
38432 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
38433 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
38434 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
38435 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
38436 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
38437 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
38438 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
38439 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
38440 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
38441 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
38442 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
38443 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
38444 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
38445 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
38446 3 P pz 0.0 18.7 0.0 0.0 0.0 11.1
38447 3 P px 0.0 0.0 7.2 18.5 15.5 0.0
38448 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
38449 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
38450 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
38451 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
38452 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
38453 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
38454 4 O dx2y2 10.5 0.0 0.1 0.0 0.0 0.0
38455 4 O dxy 33.3 0.0 0.0 0.0 0.0 0.0
38456 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
38457
38458
38459-------------------------------------------------------------
38460 Forming the transition density ... done in 0.000395 sec
38461-------------------------------------------------------------
38462
38463
38464
38465==========================================
38466CASSCF UV, CD spectra and dipole moments
38467==========================================
38468-------------------
38469ABSORPTION SPECTRUM
38470-------------------
38471
38472Center of mass = ( 0.0000, -0.0000, -0.0000)
38473Nuclear contribution to the dipole moment = -1.798511, -1.049193, 0.000036 au
38474
38475Calculating the Dipole integrals ... done
38476Transforming integrals ... done
38477Calculating the Linear Momentum integrals ... done
38478Transforming integrals ... done
38479Calculating the Angular Momentum integrals ... done
38480Transforming integrals ... done
38481
38482------------------------------------------------------------------------------
38483 DIPOLE MOMENTS
38484------------------------------------------------------------------------------
38485 Root Block TX TY TZ |T|
38486 (Debye) (Debye) (Debye) (Debye)
38487------------------------------------------------------------------------------
38488 0 0 -0.10030 -0.05688 -0.00028 0.11530
38489
38490--------------
38491CASSCF TIMINGS
38492--------------
38493
38494Total time ... 12.9 sec
38495Sum of individual times ... 12.7 sec ( 98.7%)
38496
38497Calculation of AO operators
38498 F(Core) operator ... 2.6 sec ( 19.8%)
38499 G(Act) operator ... 2.5 sec ( 19.6%)
38500 J(AO) operators ... 0.0 sec ( 0.0%)
38501Calculation of MO transformed quantities
38502 J(MO) operators ... 7.4 sec ( 57.1%)
38503 (pq|rs) integrals ... 0.0 sec ( 0.0%)
38504 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
38505Configuration interaction steps
38506 CI-setup phase ... 0.0 sec ( 0.1%)
38507 CI-solution phase ... 0.3 sec ( 2.0%)
38508 Generation of densities ... 0.0 sec ( 0.1%)
38509Orbital improvement steps
38510 Orbital gradient ... 0.0 sec ( 0.0%)
38511 O(1) converger ... 0.0 sec ( 0.0%)
38512Properties ... 0.0 sec ( 0.0%)
38513 SOC integral calculation ... 0.0 sec ( 0.0%)
38514 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
38515 SOC RMEs ... 0.0 sec ( 0.0%)
38516
38517Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
38518
38519------------------------- --------------------
38520FINAL SINGLE POINT ENERGY -529.225959086734
38521------------------------- --------------------
38522
38523
38524
38525 ************************************************************
38526 * Program running with 4 parallel MPI-processes *
38527 * working on a common directory *
38528 ************************************************************
38529------------------------------------------------------------------------------
38530 ORCA SCF GRADIENT CALCULATION
38531------------------------------------------------------------------------------
38532
38533Gradient of the Hartree-Fock SCF energy:
38534Hartree-Fock type ... CASSCF
38535Number of electrons in CAS ... 7
38536Number of orbitals in CAS ... 8
38537File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
38538Number of operators ... 1
38539Number of atoms ... 6
38540Basis set dimensions ... 159
38541Integral neglect threshold ... 1.0e-13
38542Integral primitive cutoff ... 1.0e-14
38543SHARK Integral package ... ON
38544
38545Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
38546HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
38547Two-Electron gradient (SHARK) ... done ( 6.4 sec)
38548
38549------------------
38550CARTESIAN GRADIENT
38551------------------
38552
38553 1 C : -0.000009533 -0.000041476 -0.000012959
38554 2 C : 0.000015514 -0.000003917 0.000003107
38555 3 C : -0.000025506 0.000026110 0.000026699
38556 4 P : 0.000003347 0.000002535 -0.000007241
38557 5 O : 0.000016180 0.000016747 -0.000009606
38558 6 - : 0.000000000 0.000000000 0.000000000
38559
38560Difference to translation invariance:
38561 : -0.0000000000 -0.0000000000 0.0000000000
38562
38563Difference to rotation invariance:
38564 : 0.0000500634 -0.0000859625 0.0001332257
38565
38566Norm of the cartesian gradient ... 0.0000706719
38567RMS gradient ... 0.0000166575
38568MAX gradient ... 0.0000414761
38569
38570-------
38571TIMINGS
38572-------
38573
38574Total SCF gradient time ... 6.492 sec
38575
38576One electron gradient .... 0.020 sec ( 0.3%)
38577Two electron gradient .... 6.394 sec ( 98.5%)
38578
38579Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
38580------------------------------------------------------------------------------
38581 ORCA GEOMETRY RELAXATION STEP
38582------------------------------------------------------------------------------
38583
38584Reading the OPT-File ....done
38585Number of atoms .... 6
38586Number of degrees of freedom .... 18
38587Current Energy .... -529.225959087 Eh
38588Current gradient norm .... 0.000070672 Eh/bohr
38589# of structures/gradients available .... 46
38590# of structures/gradients to be used .... 10
38591First structure used .... 36
38592Maximum allowed component of the step .... 0.300
38593Making redundant internal coordinates ... done
38594Evaluating the coordinates ... done
38595Calculating the B-matrix .... done
38596Evaluating the initial hessian ... done
38597Transforming the gradients ....done
38598Building the approximate hessian ....(BFGS)done
38599Eigenvalues of the approximate hessian:
38600 -435.840031 0.242016 0.624406 1.246802 3.035315 6.318799
38601 7.241987 8.570491 8.967904 13.309826 24.992964 30.108835
38602 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
38603
38604computing the step ....done
38605
38606The length of the step is .... 0.000048
38607Storing new coordinates ....done
38608The predicted energy change is .... -0.000000001
38609Previously predicted energy change .... -0.000000001
38610Actually observed energy change .... -0.000000069
38611Ratio of predicted to observed change .... 98.675492020
38612
38613 .--------------------.
38614 ----------------------|Geometry convergence|-------------------------
38615 Item value Tolerance Converged
38616 ---------------------------------------------------------------------
38617 Energy change -0.0000000695 0.0000000100 NO
38618 RMS gradient 0.0000166575 0.0000080000 NO
38619 MAX gradient 0.0000414761 0.0000300000 NO
38620 RMS step 0.0000113578 0.0001000000 YES
38621 MAX step 0.0000328568 0.0002000000 YES
38622 -------------------------------------------------------------------------
38623
38624The optimization has not yet converged - more geometry cycles are needed
38625
38626
38627 *************************************************************
38628 * GEOMETRY OPTIMIZATION CYCLE 47 *
38629 *************************************************************
38630---------------------------------
38631CARTESIAN COORDINATES (ANGSTROEM)
38632---------------------------------
38633 C -1.630417 -0.950863 0.000006
38634 C -0.524225 -0.307421 0.000053
38635 C 0.565008 0.328856 0.000074
38636 P 1.969542 1.148969 -0.000048
38637 O -2.619583 -1.526716 -0.000049
38638 - 0.001396 -0.037408 -0.006525
38639
38640----------------------------
38641CARTESIAN COORDINATES (A.U.)
38642----------------------------
38643 NO LB ZA FRAG MASS X Y Z
38644 0 C 6.0000 0 12.011 -3.081042 -1.796870 0.000012
38645 1 C 6.0000 0 12.011 -0.990642 -0.580942 0.000101
38646 2 C 6.0000 0 12.011 1.067711 0.621447 0.000139
38647 3 P 15.0000 0 30.974 3.721896 2.171236 -0.000091
38648 4 O 8.0000 0 15.999 -4.950294 -2.885075 -0.000093
38649 5 - 0.0000 0 0.000 0.002638 -0.070691 -0.012331
38650
38651--------------------------------
38652INTERNAL COORDINATES (ANGSTROEM)
38653--------------------------------
38654 C 0 0 0 0.000000000000 0.00000000 0.00000000
38655 C 1 0 0 1.279718185932 0.00000000 0.00000000
38656 C 2 1 0 1.261458339497 179.89399276 0.00000000
38657 P 3 2 1 1.626438185502 179.98822688 206.92521938
38658 O 1 2 3 1.144576386083 179.97908852 177.52150885
38659 - 2 1 5 0.590954900979 176.93680498 10.22086886
38660
38661---------------------------
38662INTERNAL COORDINATES (A.U.)
38663---------------------------
38664 C 0 0 0 0.000000000000 0.00000000 0.00000000
38665 C 1 0 0 2.418316900010 0.00000000 0.00000000
38666 C 2 1 0 2.383810790999 179.89399276 0.00000000
38667 P 3 2 1 3.073522744351 179.98822688 206.92521938
38668 O 1 2 3 2.162935909050 179.97908852 177.52150885
38669 - 2 1 5 1.116742920349 176.93680498 10.22086886
38670
38671
38672
38673 ************************************************************
38674 * Program running with 4 parallel MPI-processes *
38675 * working on a common directory *
38676 ************************************************************
38677------------------------------------------------------------------------------
38678 ___
38679 / \ - P O W E R E D B Y -
38680 / \
38681 | | | _ _ __ _____ __ __
38682 | | | | | | | / \ | _ \ | | / |
38683 \ \/ | | | | / \ | | | | | | / /
38684 / \ \ | |__| | / /\ \ | |_| | | |/ /
38685 | | | | __ | / /__\ \ | / | \
38686 | | | | | | | | __ | | \ | |\ \
38687 \ / | | | | | | | | | |\ \ | | \ \
38688 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
38689
38690 - O R C A' S B I G F R I E N D -
38691 &
38692 - I N T E G R A L F E E D E R -
38693
38694 v1 FN, 2020, v2 2021
38695------------------------------------------------------------------------------
38696
38697
38698Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
38699----------------------
38700SHARK INTEGRAL PACKAGE
38701----------------------
38702
38703Number of atoms ... 6
38704Number of basis functions ... 208
38705Number of shells ... 92
38706Maximum angular momentum ... 3
38707Integral batch strategy ... SHARK/LIBINT Hybrid
38708RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
38709Printlevel ... 1
38710Contraction scheme used ... PARTIAL GENERAL contraction
38711Coulomb Range Separation ... NOT USED
38712Exchange Range Separation ... NOT USED
38713Finite Nucleus Model ... NOT USED
38714Auxiliary Coulomb fitting basis ... NOT available
38715Auxiliary J/K fitting basis ... NOT available
38716Auxiliary Correlation fitting basis ... NOT available
38717Auxiliary 'external' fitting basis ... NOT available
38718Integral threshold ... 1.000000e-13
38719Primitive cut-off ... 1.000000e-14
38720Primitive pair pre-selection threshold ... 1.000000e-14
38721
38722Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
38723Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
38724Organizing shell pair data ... done ( 0.0 sec)
38725Shell pair information
38726Total number of shell pairs ... 4278
38727Shell pairs after pre-screening ... 3158
38728Total number of primitive shell pairs ... 5062
38729Primitive shell pairs kept ... 3651
38730 la=0 lb=0: 888 shell pairs
38731 la=1 lb=0: 893 shell pairs
38732 la=1 lb=1: 207 shell pairs
38733 la=2 lb=0: 507 shell pairs
38734 la=2 lb=1: 207 shell pairs
38735 la=2 lb=2: 62 shell pairs
38736 la=3 lb=0: 233 shell pairs
38737 la=3 lb=1: 93 shell pairs
38738 la=3 lb=2: 53 shell pairs
38739 la=3 lb=3: 15 shell pairs
38740
38741Calculating one electron integrals ... done ( 0.0 sec)
38742Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201458583298 Eh
38743
38744SHARK setup successfully completed in 0.2 seconds
38745
38746Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
38747
38748
38749 ************************************************************
38750 * Program running with 4 parallel MPI-processes *
38751 * working on a common directory *
38752 ************************************************************
38753
38754Diagonalization of the overlap matrix:
38755Smallest eigenvalue ... 1.783e-05
38756Time for diagonalization ... 0.006 sec
38757Threshold for overlap eigenvalues ... 1.000e-08
38758Number of eigenvalues below threshold ... 0
38759Time for construction of square roots ... 0.002 sec
38760Total time needed ... 0.009 sec
38761
38762
38763
38764 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
38765
38766
38767
38768 ************************************************************
38769 * Program running with 4 parallel MPI-processes *
38770 * working on a common directory *
38771 ************************************************************
38772-------------------------------------------------------------------------------
38773 ORCA-CASSCF
38774-------------------------------------------------------------------------------
38775
38776Setting up the integral package ... done
38777Building the CAS space ... done (1016 configurations for Mult=2)
38778----------------
38779GENERAL CI SETUP
38780----------------
38781
38782Checking configurations ... done
38783Determining NSOMO,NDOMO and NVMO ... done
38784Building up the tree ... done
38785Building N-1 electron tree ... done
38786Building RI configuration space ... done
38787Analyzing the RI configuration space ... done
38788Determining NDOMO,NSOMO,NVMO for RI space ... done
38789Determination of address arrays ... done
38790Looking for max. no of open shells ... done
38791Setting up coupling coefficient container ... Memory for address arrays ... done
38792Make address arrays ... done
38793Memory for buffers ... done
38794Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
38795Trivial cases - DOMO's ... done ( 0.0 MB)
38796Number of open shells ... 1
38797domo->virtual excitations ... done ( 0.0 MB)
38798domo->somo excitations ... done ( 0.0 MB)
38799somo->virtual excitations ... done ( 0.0 MB)
38800somo->somo excitations ... done ( 0.0 MB)
38801Number of open shells ... 3
38802domo->virtual excitations ... done ( 0.0 MB)
38803domo->somo excitations ... done ( 0.0 MB)
38804somo->virtual excitations ... done ( 0.0 MB)
38805somo->somo excitations ... done ( 0.0 MB)
38806Number of open shells ... 5
38807domo->virtual excitations ... done ( 0.0 MB)
38808domo->somo excitations ... done ( 0.0 MB)
38809somo->virtual excitations ... done ( 0.0 MB)
38810somo->somo excitations ... done ( 0.0 MB)
38811Number of open shells ... 7
38812domo->virtual excitations ... done ( 0.1 MB)
38813domo->somo excitations ... done ( 0.1 MB)
38814somo->virtual excitations ... done ( 0.1 MB)
38815somo->somo excitations ... done ( 0.1 MB)
38816Coupling container construction done
38817done
38818Now recording sub-block dimensions ... done
38819Memory used for TGeneralCI arrays = 0.7 MB
38820 Original space = 0.0
38821 RI space = 0.0
38822 Address arrays = 0.1
38823 Coupling coeffs = 0.5
38824Multiplicity ... 2
38825# of electrons ... 7
38826# of orbitals ... 8
38827# of roots requested ... 1
38828Configuration space:
38829# of configurations ... 1016
38830# of CSF's ... 2352
38831# of rejected configurations ... 0
38832Min. # of SOMOs ... 1
38833Max. # of SOMOs ... 7
38834Max. # of DOMOs ... 3
38835Max. # of VMOs ... 4
38836RI Configuration space:
38837# of configurations ... 1016
38838# of CSF's ... 2352
38839# of rejected configurations ... 0
38840Min. # of SOMOs ... 0
38841Max. # of SOMOs ... 7
38842Max. # of DOMOs ... 3
38843Max. # of VMOs ... 4
38844(N-1) Electron Configuration space:
38845# of configurations ... 784
38846CSF dimensions:
38847 1 SOMOs give 1 CSFs
38848 3 SOMOs give 2 CSFs
38849 5 SOMOs give 5 CSFs
38850 7 SOMOs give 14 CSFs
38851
38852
38853SYSTEM-SPECIFIC SETTINGS:
38854Number of active electrons ... 7
38855Number of active orbitals ... 8
38856Total number of electrons ... 41
38857Total number of orbitals ... 159
38858
38859Determined orbital ranges:
38860 Internal 0 - 16 ( 17 orbitals)
38861 Active 17 - 24 ( 8 orbitals)
38862 External 25 - 158 ( 134 orbitals)
38863Number of rotation parameters ... 3486
38864
38865CI-STEP:
38866CI strategy ... General CI
38867Number of multiplicity blocks ... 1
38868BLOCK 1 WEIGHT= 1.0000
38869 Multiplicity ... 2
38870 #(Configurations) ... 1016
38871 #(CSFs) ... 2352
38872 #(Roots) ... 1
38873 ROOT=0 WEIGHT= 1.000000
38874
38875 PrintLevel ... 1
38876 N(GuessMat) ... 512
38877 MaxDim(CI) ... 10
38878 MaxIter(CI) ... 64
38879 Energy Tolerance CI ... 1.00e-08
38880 Residual Tolerance CI ... 1.00e-08
38881 Shift(CI) ... 1.00e-04
38882
38883INTEGRAL-TRANSFORMATION-STEP:
38884 Algorithm ... EXACT
38885
38886ORBITAL-IMPROVEMENT-STEP:
38887 Algorithm ... SuperCI(PT)
38888 Default Parametrization ... CAYLEY
38889 Act-Act rotations ... depends on algorithm used
38890
38891 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
38892 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
38893
38894 MaxRot ... 2.00e-01
38895 Max. no of vectors (DIIS) ... 15
38896 DThresh (cut-off) metric ... 1.00e-06
38897 Switch step at gradient ... 3.00e-02
38898 Switch step at iteration ... 50
38899 Switch step to ... SuperCI(PT)
38900
38901SCF-SETTINGS:
38902 Incremental ... on
38903 RIJCOSX approximation ... off
38904 RI-JK approximation ... off
38905 AO integral handling ... DIRECT
38906 Integral Neglect Thresh ... 1.00e-13
38907 Primitive cutoff TCut ... 1.00e-14
38908 Energy convergence tolerance ... 1.00e-07
38909 Orbital gradient convergence ... 1.00e-05
38910 Max. number of iterations ... 75
38911
38912
38913FINAL ORBITALS:
38914 Active Orbitals ... natural
38915 Internal Orbitals ... canonical
38916 External Orbitals ... canonical
38917
38918------------------
38919CAS-SCF ITERATIONS
38920------------------
38921
38922
38923MACRO-ITERATION 1:
38924 --- Inactive Energy E0 = -516.90577715 Eh
38925CI-ITERATION 0:
38926 -529.220217776 0.026907849206 ( 0.00)
38927CI-ITERATION 1:
38928 -529.225917595 0.000186451886 ( 0.00)
38929CI-ITERATION 2:
38930 -529.225958430 0.000003046482 ( 0.00)
38931CI-ITERATION 3:
38932 -529.225959075 0.000000033591 ( 0.00)
38933CI-ITERATION 4:
38934 -529.225959082 0.000000000218 ( 0.00)
38935 CI-PROBLEM SOLVED
38936 DENSITIES MADE
38937
38938 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
38939
38940BLOCK 1 MULT= 2 NROOTS= 1
38941ROOT 0: E= -529.2259590818 Eh
38942 0.97333 [ 0]: 22210000
38943 0.00897 [ 24]: 22012000
38944 0.00804 [ 70]: 21111100
38945 0.00438 [ 634]: 02210020
38946 0.00336 [ 148]: 20210200
38947
38948 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
38949
38950 E(CAS)= -529.225959082 Eh DE= 0.000000e+00
38951 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
38952 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
38953 ||g|| = 5.332269e-04 Max(G)= -2.249695e-04 Rot=21,1
38954 --- Orbital Update [SuperCI(PT)]
38955 --- Canonicalize Internal Space
38956 --- Canonicalize External Space
38957 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001002881 Max(X)(18,13) = -0.000523090
38958 --- SFit(Active Orbitals)
38959
38960MACRO-ITERATION 2:
38961 --- Inactive Energy E0 = -516.90590682 Eh
38962CI-ITERATION 0:
38963 -529.220218009 0.026905917671 ( 0.00)
38964CI-ITERATION 1:
38965 -529.225917685 0.000186432019 ( 0.00)
38966CI-ITERATION 2:
38967 -529.225958514 0.000003046074 ( 0.00)
38968CI-ITERATION 3:
38969 -529.225959159 0.000000033585 ( 0.00)
38970CI-ITERATION 4:
38971 -529.225959166 0.000000000218 ( 0.00)
38972 CI-PROBLEM SOLVED
38973 DENSITIES MADE
38974 E(CAS)= -529.225959166 Eh DE= -8.470579e-08
38975 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
38976 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
38977 ||g|| = 2.135595e-04 Max(G)= 6.449557e-05 Rot=18,13
38978 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
38979 --- FINALIZING ORBITALS ---
38980 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
38981 --- Forming Natural Orbitals
38982 --- Canonicalize Internal Space
38983 --- Canonicalize External Space
38984
38985MACRO-ITERATION 3:
38986 --- Inactive Energy E0 = -516.90590682 Eh
38987 --- All densities will be recomputed
38988CI-ITERATION 0:
38989 -529.220218012 0.026905816437 ( 0.00)
38990CI-ITERATION 1:
38991 -529.225917682 0.000186443040 ( 0.00)
38992CI-ITERATION 2:
38993 -529.225958514 0.000003046275 ( 0.00)
38994CI-ITERATION 3:
38995 -529.225959159 0.000000033588 ( 0.00)
38996CI-ITERATION 4:
38997 -529.225959166 0.000000000218 ( 0.00)
38998 CI-PROBLEM SOLVED
38999 DENSITIES MADE
39000 E(CAS)= -529.225959166 Eh DE= -4.547474e-13
39001 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
39002 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
39003 ||g|| = 2.135595e-04 Max(G)= 6.449261e-05 Rot=18,13
39004--------------
39005CASSCF RESULTS
39006--------------
39007
39008Final CASSCF energy : -529.225959166 Eh -14400.9705 eV
39009
39010
39011---------------------------------------------
39012CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
39013---------------------------------------------
39014
39015ROOT 0: E= -529.2259591665 Eh
39016 0.97333 [ 0]: 22210000
39017 0.00897 [ 24]: 22012000
39018 0.00804 [ 70]: 21111100
39019 0.00438 [ 634]: 02210020
39020 0.00336 [ 148]: 20210200
39021
39022
39023--------------
39024DENSITY MATRIX
39025--------------
39026
39027 0 1 2 3 4 5
39028 0 1.990732 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
39029 1 -0.000000 1.982845 -0.000000 0.000000 0.000000 -0.000000
39030 2 -0.000000 -0.000000 1.972856 0.000000 -0.000000 0.000000
39031 3 -0.000000 0.000000 0.000000 1.000000 -0.000000 -0.000000
39032 4 -0.000000 0.000000 -0.000000 -0.000000 0.026726 0.000000
39033 5 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.015524
39034 6 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000
39035 7 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
39036 6 7
39037 0 -0.000000 0.000000
39038 1 -0.000000 -0.000000
39039 2 0.000000 0.000000
39040 3 0.000000 -0.000000
39041 4 0.000000 -0.000000
39042 5 0.000000 -0.000000
39043 6 0.009269 0.000000
39044 7 0.000000 0.002048
39045Trace of the electron density: 7.000000
39046Extracting Spin-Density from 2-RDM (MULT=2) ... done
39047
39048-------------------
39049SPIN-DENSITY MATRIX
39050-------------------
39051
39052 0 1 2 3 4 5
39053 0 0.000194 -0.000004 -0.000000 -0.000010 -0.000003 0.000238
39054 1 -0.000004 -0.000003 0.000000 0.000018 0.000000 -0.000045
39055 2 -0.000000 0.000000 -0.000001 -0.000001 0.000041 0.000000
39056 3 -0.000010 0.000018 -0.000001 0.999613 0.000001 -0.000034
39057 4 -0.000003 0.000000 0.000041 0.000001 0.000001 -0.000000
39058 5 0.000238 -0.000045 0.000000 -0.000034 -0.000000 0.000003
39059 6 -0.014807 0.000342 0.000001 -0.000005 0.000000 -0.000001
39060 7 0.000010 0.000252 -0.000001 -0.000000 -0.000000 0.000000
39061 6 7
39062 0 -0.014807 0.000010
39063 1 0.000342 0.000252
39064 2 0.000001 -0.000001
39065 3 -0.000005 -0.000000
39066 4 0.000000 -0.000000
39067 5 -0.000001 0.000000
39068 6 0.000194 0.000001
39069 7 0.000001 0.000000
39070Trace of the spin density: 1.000000
39071
39072-----------------
39073ENERGY COMPONENTS
39074-----------------
39075
39076One electron energy : -1017.026494902 Eh -27674.6979 eV
39077Two electron energy : 341.599077152 Eh 9295.3835 eV
39078Nuclear repulsion energy : 146.201458583 Eh 3978.3439 eV
39079 ----------------
39080 -529.225959166
39081
39082Kinetic energy : 529.180303554 Eh 14399.7281 eV
39083Potential energy : -1058.406262720 Eh -28800.6986 eV
39084Virial ratio : -2.000086276
39085 ----------------
39086 -529.225959166
39087
39088Core energy : -516.905906823 Eh -14065.7248 eV
39089
39090
39091----------------------------
39092LOEWDIN REDUCED ACTIVE MOs
39093----------------------------
39094
39095 12 13 14 15 16 17
39096 -0.67133 -0.66489 -0.51661 -0.46545 -0.33585 -0.73848
39097 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
39098 -------- -------- -------- -------- -------- --------
39099 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
39100 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
39101 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
39102 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
39103 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
39104 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
39105 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
39106 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
39107 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
39108 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
39109 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
39110 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
39111 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
39112 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
39113 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
39114
39115 18 19 20 21 22 23
39116 -1.04758 -0.61309 -0.18103 0.52663 1.06263 0.80330
39117 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927
39118 -------- -------- -------- -------- -------- --------
39119 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
39120 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
39121 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
39122 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
39123 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
39124 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
39125 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
39126 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
39127 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
39128 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
39129 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
39130 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
39131 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
39132 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
39133 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
39134 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
39135 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
39136
39137 24 25 26 27 28 29
39138 1.87597 0.05996 0.15984 0.22548 0.27502 0.29594
39139 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
39140 -------- -------- -------- -------- -------- --------
39141 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
39142 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
39143 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
39144 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
39145 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
39146 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
39147 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
39148 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
39149 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
39150 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
39151 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
39152 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
39153 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
39154 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
39155 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
39156 3 P pz 0.0 18.7 0.0 0.0 0.0 11.1
39157 3 P px 0.0 0.0 7.2 18.5 15.5 0.0
39158 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
39159 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
39160 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
39161 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
39162 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
39163 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
39164 4 O dx2y2 10.5 0.0 0.1 0.0 0.0 0.0
39165 4 O dxy 33.3 0.0 0.0 0.0 0.0 0.0
39166 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
39167
39168
39169-------------------------------------------------------------
39170 Forming the transition density ... done in 0.000389 sec
39171-------------------------------------------------------------
39172
39173
39174
39175==========================================
39176CASSCF UV, CD spectra and dipole moments
39177==========================================
39178-------------------
39179ABSORPTION SPECTRUM
39180-------------------
39181
39182Center of mass = ( 0.0000, -0.0000, -0.0000)
39183Nuclear contribution to the dipole moment = -1.798507, -1.049187, 0.000035 au
39184
39185Calculating the Dipole integrals ... done
39186Transforming integrals ... done
39187Calculating the Linear Momentum integrals ... done
39188Transforming integrals ... done
39189Calculating the Angular Momentum integrals ... done
39190Transforming integrals ... done
39191
39192------------------------------------------------------------------------------
39193 DIPOLE MOMENTS
39194------------------------------------------------------------------------------
39195 Root Block TX TY TZ |T|
39196 (Debye) (Debye) (Debye) (Debye)
39197------------------------------------------------------------------------------
39198 0 0 -0.10024 -0.05678 -0.00030 0.11520
39199
39200--------------
39201CASSCF TIMINGS
39202--------------
39203
39204Total time ... 12.9 sec
39205Sum of individual times ... 12.7 sec ( 98.7%)
39206
39207Calculation of AO operators
39208 F(Core) operator ... 2.6 sec ( 19.9%)
39209 G(Act) operator ... 2.5 sec ( 19.7%)
39210 J(AO) operators ... 0.0 sec ( 0.0%)
39211Calculation of MO transformed quantities
39212 J(MO) operators ... 7.3 sec ( 56.9%)
39213 (pq|rs) integrals ... 0.0 sec ( 0.0%)
39214 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
39215Configuration interaction steps
39216 CI-setup phase ... 0.0 sec ( 0.1%)
39217 CI-solution phase ... 0.3 sec ( 2.0%)
39218 Generation of densities ... 0.0 sec ( 0.1%)
39219Orbital improvement steps
39220 Orbital gradient ... 0.0 sec ( 0.0%)
39221 O(1) converger ... 0.0 sec ( 0.0%)
39222Properties ... 0.0 sec ( 0.0%)
39223 SOC integral calculation ... 0.0 sec ( 0.0%)
39224 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
39225 SOC RMEs ... 0.0 sec ( 0.0%)
39226
39227Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
39228
39229------------------------- --------------------
39230FINAL SINGLE POINT ENERGY -529.225959166479
39231------------------------- --------------------
39232
39233
39234
39235 ************************************************************
39236 * Program running with 4 parallel MPI-processes *
39237 * working on a common directory *
39238 ************************************************************
39239------------------------------------------------------------------------------
39240 ORCA SCF GRADIENT CALCULATION
39241------------------------------------------------------------------------------
39242
39243Gradient of the Hartree-Fock SCF energy:
39244Hartree-Fock type ... CASSCF
39245Number of electrons in CAS ... 7
39246Number of orbitals in CAS ... 8
39247File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
39248Number of operators ... 1
39249Number of atoms ... 6
39250Basis set dimensions ... 159
39251Integral neglect threshold ... 1.0e-13
39252Integral primitive cutoff ... 1.0e-14
39253SHARK Integral package ... ON
39254
39255Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
39256HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
39257Two-Electron gradient (SHARK) ... done ( 6.4 sec)
39258
39259------------------
39260CARTESIAN GRADIENT
39261------------------
39262
39263 1 C : 0.000018459 -0.000008241 -0.000005472
39264 2 C : 0.000003955 -0.000015945 0.000008308
39265 3 C : -0.000023623 0.000025967 0.000019218
39266 4 P : -0.000001564 -0.000003800 -0.000007567
39267 5 O : 0.000002774 0.000002019 -0.000014487
39268 6 - : 0.000000000 0.000000000 0.000000000
39269
39270Difference to translation invariance:
39271 : -0.0000000000 0.0000000000 0.0000000000
39272
39273Difference to rotation invariance:
39274 : 0.0000423117 -0.0000726999 0.0001063214
39275
39276Norm of the cartesian gradient ... 0.0000517197
39277RMS gradient ... 0.0000121904
39278MAX gradient ... 0.0000259668
39279
39280-------
39281TIMINGS
39282-------
39283
39284Total SCF gradient time ... 6.543 sec
39285
39286One electron gradient .... 0.017 sec ( 0.3%)
39287Two electron gradient .... 6.420 sec ( 98.1%)
39288
39289Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
39290------------------------------------------------------------------------------
39291 ORCA GEOMETRY RELAXATION STEP
39292------------------------------------------------------------------------------
39293
39294Reading the OPT-File ....done
39295Number of atoms .... 6
39296Number of degrees of freedom .... 18
39297Current Energy .... -529.225959166 Eh
39298Current gradient norm .... 0.000051720 Eh/bohr
39299# of structures/gradients available .... 47
39300# of structures/gradients to be used .... 10
39301First structure used .... 37
39302Maximum allowed component of the step .... 0.300
39303Making redundant internal coordinates ... done
39304Evaluating the coordinates ... done
39305Calculating the B-matrix .... done
39306Evaluating the initial hessian ... done
39307Transforming the gradients ....done
39308Building the approximate hessian ....(BFGS)done
39309Eigenvalues of the approximate hessian:
39310 -435.746404 0.268235 0.770558 0.952744 2.370672 6.845824
39311 7.311123 8.456593 8.987701 13.257793 25.013194 30.188585
39312 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
39313
39314computing the step ....done
39315
39316The length of the step is .... 0.000026
39317Storing new coordinates ....done
39318The predicted energy change is .... -0.000000000
39319Previously predicted energy change .... -0.000000001
39320Actually observed energy change .... -0.000000080
39321Ratio of predicted to observed change .... 90.005587132
39322
39323 .--------------------.
39324 ----------------------|Geometry convergence|-------------------------
39325 Item value Tolerance Converged
39326 ---------------------------------------------------------------------
39327 Energy change -0.0000000797 0.0000000100 NO
39328 RMS gradient 0.0000121904 0.0000080000 NO
39329 MAX gradient 0.0000259668 0.0000300000 YES
39330 RMS step 0.0000060766 0.0001000000 YES
39331 MAX step 0.0000138452 0.0002000000 YES
39332 -------------------------------------------------------------------------
39333
39334The optimization has not yet converged - more geometry cycles are needed
39335
39336
39337 *************************************************************
39338 * GEOMETRY OPTIMIZATION CYCLE 48 *
39339 *************************************************************
39340---------------------------------
39341CARTESIAN COORDINATES (ANGSTROEM)
39342---------------------------------
39343 C -1.630421 -0.950858 0.000007
39344 C -0.524225 -0.307417 0.000054
39345 C 0.565015 0.328855 0.000072
39346 P 1.969543 1.148969 -0.000047
39347 O -2.619586 -1.526723 -0.000049
39348 - 0.001399 -0.037405 -0.006526
39349
39350----------------------------
39351CARTESIAN COORDINATES (A.U.)
39352----------------------------
39353 NO LB ZA FRAG MASS X Y Z
39354 0 C 6.0000 0 12.011 -3.081049 -1.796861 0.000013
39355 1 C 6.0000 0 12.011 -0.990642 -0.580933 0.000102
39356 2 C 6.0000 0 12.011 1.067724 0.621446 0.000137
39357 3 P 15.0000 0 30.974 3.721897 2.171236 -0.000090
39358 4 O 8.0000 0 15.999 -4.950300 -2.885088 -0.000093
39359 5 - 0.0000 0 0.000 0.002644 -0.070686 -0.012332
39360
39361--------------------------------
39362INTERNAL COORDINATES (ANGSTROEM)
39363--------------------------------
39364 C 0 0 0 0.000000000000 0.00000000 0.00000000
39365 C 1 0 0 1.279720968575 0.00000000 0.00000000
39366 C 2 1 0 1.261462021215 179.89427139 0.00000000
39367 P 3 2 1 1.626433119159 179.98874979 207.41490545
39368 O 1 2 3 1.144581856821 179.97846765 177.45291525
39369 - 2 1 5 0.590957300301 176.93655334 10.20254783
39370
39371---------------------------
39372INTERNAL COORDINATES (A.U.)
39373---------------------------
39374 C 0 0 0 0.000000000000 0.00000000 0.00000000
39375 C 1 0 0 2.418322158443 0.00000000 0.00000000
39376 C 2 1 0 2.383817748438 179.89427139 0.00000000
39377 P 3 2 1 3.073513170350 179.98874979 207.41490545
39378 O 1 2 3 2.162946247246 179.97846765 177.45291525
39379 - 2 1 5 1.116747454411 176.93655334 10.20254783
39380
39381
39382
39383 ************************************************************
39384 * Program running with 4 parallel MPI-processes *
39385 * working on a common directory *
39386 ************************************************************
39387------------------------------------------------------------------------------
39388 ___
39389 / \ - P O W E R E D B Y -
39390 / \
39391 | | | _ _ __ _____ __ __
39392 | | | | | | | / \ | _ \ | | / |
39393 \ \/ | | | | / \ | | | | | | / /
39394 / \ \ | |__| | / /\ \ | |_| | | |/ /
39395 | | | | __ | / /__\ \ | / | \
39396 | | | | | | | | __ | | \ | |\ \
39397 \ / | | | | | | | | | |\ \ | | \ \
39398 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
39399
39400 - O R C A' S B I G F R I E N D -
39401 &
39402 - I N T E G R A L F E E D E R -
39403
39404 v1 FN, 2020, v2 2021
39405------------------------------------------------------------------------------
39406
39407
39408Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
39409----------------------
39410SHARK INTEGRAL PACKAGE
39411----------------------
39412
39413Number of atoms ... 6
39414Number of basis functions ... 208
39415Number of shells ... 92
39416Maximum angular momentum ... 3
39417Integral batch strategy ... SHARK/LIBINT Hybrid
39418RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
39419Printlevel ... 1
39420Contraction scheme used ... PARTIAL GENERAL contraction
39421Coulomb Range Separation ... NOT USED
39422Exchange Range Separation ... NOT USED
39423Finite Nucleus Model ... NOT USED
39424Auxiliary Coulomb fitting basis ... NOT available
39425Auxiliary J/K fitting basis ... NOT available
39426Auxiliary Correlation fitting basis ... NOT available
39427Auxiliary 'external' fitting basis ... NOT available
39428Integral threshold ... 1.000000e-13
39429Primitive cut-off ... 1.000000e-14
39430Primitive pair pre-selection threshold ... 1.000000e-14
39431
39432Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
39433Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
39434Organizing shell pair data ... done ( 0.0 sec)
39435Shell pair information
39436Total number of shell pairs ... 4278
39437Shell pairs after pre-screening ... 3158
39438Total number of primitive shell pairs ... 5062
39439Primitive shell pairs kept ... 3651
39440 la=0 lb=0: 888 shell pairs
39441 la=1 lb=0: 893 shell pairs
39442 la=1 lb=1: 207 shell pairs
39443 la=2 lb=0: 507 shell pairs
39444 la=2 lb=1: 207 shell pairs
39445 la=2 lb=2: 62 shell pairs
39446 la=3 lb=0: 233 shell pairs
39447 la=3 lb=1: 93 shell pairs
39448 la=3 lb=2: 53 shell pairs
39449 la=3 lb=3: 15 shell pairs
39450
39451Calculating one electron integrals ... done ( 0.0 sec)
39452Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.201278783209 Eh
39453
39454SHARK setup successfully completed in 0.2 seconds
39455
39456Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
39457
39458
39459 ************************************************************
39460 * Program running with 4 parallel MPI-processes *
39461 * working on a common directory *
39462 ************************************************************
39463
39464Diagonalization of the overlap matrix:
39465Smallest eigenvalue ... 1.783e-05
39466Time for diagonalization ... 0.004 sec
39467Threshold for overlap eigenvalues ... 1.000e-08
39468Number of eigenvalues below threshold ... 0
39469Time for construction of square roots ... 0.001 sec
39470Total time needed ... 0.005 sec
39471
39472
39473
39474 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
39475
39476
39477
39478 ************************************************************
39479 * Program running with 4 parallel MPI-processes *
39480 * working on a common directory *
39481 ************************************************************
39482-------------------------------------------------------------------------------
39483 ORCA-CASSCF
39484-------------------------------------------------------------------------------
39485
39486Setting up the integral package ... done
39487Building the CAS space ... done (1016 configurations for Mult=2)
39488----------------
39489GENERAL CI SETUP
39490----------------
39491
39492Checking configurations ... done
39493Determining NSOMO,NDOMO and NVMO ... done
39494Building up the tree ... done
39495Building N-1 electron tree ... done
39496Building RI configuration space ... done
39497Analyzing the RI configuration space ... done
39498Determining NDOMO,NSOMO,NVMO for RI space ... done
39499Determination of address arrays ... done
39500Looking for max. no of open shells ... done
39501Setting up coupling coefficient container ... Memory for address arrays ... done
39502Make address arrays ... done
39503Memory for buffers ... done
39504Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
39505Trivial cases - DOMO's ... done ( 0.0 MB)
39506Number of open shells ... 1
39507domo->virtual excitations ... done ( 0.0 MB)
39508domo->somo excitations ... done ( 0.0 MB)
39509somo->virtual excitations ... done ( 0.0 MB)
39510somo->somo excitations ... done ( 0.0 MB)
39511Number of open shells ... 3
39512domo->virtual excitations ... done ( 0.0 MB)
39513domo->somo excitations ... done ( 0.0 MB)
39514somo->virtual excitations ... done ( 0.0 MB)
39515somo->somo excitations ... done ( 0.0 MB)
39516Number of open shells ... 5
39517domo->virtual excitations ... done ( 0.0 MB)
39518domo->somo excitations ... done ( 0.0 MB)
39519somo->virtual excitations ... done ( 0.0 MB)
39520somo->somo excitations ... done ( 0.0 MB)
39521Number of open shells ... 7
39522domo->virtual excitations ... done ( 0.1 MB)
39523domo->somo excitations ... done ( 0.1 MB)
39524somo->virtual excitations ... done ( 0.1 MB)
39525somo->somo excitations ... done ( 0.1 MB)
39526Coupling container construction done
39527done
39528Now recording sub-block dimensions ... done
39529Memory used for TGeneralCI arrays = 0.7 MB
39530 Original space = 0.0
39531 RI space = 0.0
39532 Address arrays = 0.1
39533 Coupling coeffs = 0.5
39534Multiplicity ... 2
39535# of electrons ... 7
39536# of orbitals ... 8
39537# of roots requested ... 1
39538Configuration space:
39539# of configurations ... 1016
39540# of CSF's ... 2352
39541# of rejected configurations ... 0
39542Min. # of SOMOs ... 1
39543Max. # of SOMOs ... 7
39544Max. # of DOMOs ... 3
39545Max. # of VMOs ... 4
39546RI Configuration space:
39547# of configurations ... 1016
39548# of CSF's ... 2352
39549# of rejected configurations ... 0
39550Min. # of SOMOs ... 0
39551Max. # of SOMOs ... 7
39552Max. # of DOMOs ... 3
39553Max. # of VMOs ... 4
39554(N-1) Electron Configuration space:
39555# of configurations ... 784
39556CSF dimensions:
39557 1 SOMOs give 1 CSFs
39558 3 SOMOs give 2 CSFs
39559 5 SOMOs give 5 CSFs
39560 7 SOMOs give 14 CSFs
39561
39562
39563SYSTEM-SPECIFIC SETTINGS:
39564Number of active electrons ... 7
39565Number of active orbitals ... 8
39566Total number of electrons ... 41
39567Total number of orbitals ... 159
39568
39569Determined orbital ranges:
39570 Internal 0 - 16 ( 17 orbitals)
39571 Active 17 - 24 ( 8 orbitals)
39572 External 25 - 158 ( 134 orbitals)
39573Number of rotation parameters ... 3486
39574
39575CI-STEP:
39576CI strategy ... General CI
39577Number of multiplicity blocks ... 1
39578BLOCK 1 WEIGHT= 1.0000
39579 Multiplicity ... 2
39580 #(Configurations) ... 1016
39581 #(CSFs) ... 2352
39582 #(Roots) ... 1
39583 ROOT=0 WEIGHT= 1.000000
39584
39585 PrintLevel ... 1
39586 N(GuessMat) ... 512
39587 MaxDim(CI) ... 10
39588 MaxIter(CI) ... 64
39589 Energy Tolerance CI ... 1.00e-08
39590 Residual Tolerance CI ... 1.00e-08
39591 Shift(CI) ... 1.00e-04
39592
39593INTEGRAL-TRANSFORMATION-STEP:
39594 Algorithm ... EXACT
39595
39596ORBITAL-IMPROVEMENT-STEP:
39597 Algorithm ... SuperCI(PT)
39598 Default Parametrization ... CAYLEY
39599 Act-Act rotations ... depends on algorithm used
39600
39601 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
39602 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
39603
39604 MaxRot ... 2.00e-01
39605 Max. no of vectors (DIIS) ... 15
39606 DThresh (cut-off) metric ... 1.00e-06
39607 Switch step at gradient ... 3.00e-02
39608 Switch step at iteration ... 50
39609 Switch step to ... SuperCI(PT)
39610
39611SCF-SETTINGS:
39612 Incremental ... on
39613 RIJCOSX approximation ... off
39614 RI-JK approximation ... off
39615 AO integral handling ... DIRECT
39616 Integral Neglect Thresh ... 1.00e-13
39617 Primitive cutoff TCut ... 1.00e-14
39618 Energy convergence tolerance ... 1.00e-07
39619 Orbital gradient convergence ... 1.00e-05
39620 Max. number of iterations ... 75
39621
39622
39623FINAL ORBITALS:
39624 Active Orbitals ... natural
39625 Internal Orbitals ... canonical
39626 External Orbitals ... canonical
39627
39628------------------
39629CAS-SCF ITERATIONS
39630------------------
39631
39632
39633MACRO-ITERATION 1:
39634 --- Inactive Energy E0 = -516.90592473 Eh
39635CI-ITERATION 0:
39636 -529.220218043 0.026905574438 ( 0.00)
39637CI-ITERATION 1:
39638 -529.225917679 0.000186442129 ( 0.00)
39639CI-ITERATION 2:
39640 -529.225958512 0.000003046288 ( 0.00)
39641CI-ITERATION 3:
39642 -529.225959157 0.000000033588 ( 0.00)
39643CI-ITERATION 4:
39644 -529.225959164 0.000000000218 ( 0.00)
39645 CI-PROBLEM SOLVED
39646 DENSITIES MADE
39647
39648 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
39649
39650BLOCK 1 MULT= 2 NROOTS= 1
39651ROOT 0: E= -529.2259591640 Eh
39652 0.97333 [ 0]: 22210000
39653 0.00897 [ 24]: 22012000
39654 0.00804 [ 70]: 21111100
39655 0.00438 [ 634]: 02210020
39656 0.00336 [ 148]: 20210200
39657
39658 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
39659
39660 E(CAS)= -529.225959164 Eh DE= 0.000000e+00
39661 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
39662 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
39663 ||g|| = 3.995720e-04 Max(G)= 1.316965e-04 Rot=24,14
39664 --- Orbital Update [SuperCI(PT)]
39665 --- Canonicalize Internal Space
39666 --- Canonicalize External Space
39667 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001093246 Max(X)(18,13) = 0.000575609
39668 --- SFit(Active Orbitals)
39669
39670MACRO-ITERATION 2:
39671 --- Inactive Energy E0 = -516.90603774 Eh
39672CI-ITERATION 0:
39673 -529.220218204 0.026904245097 ( 0.00)
39674CI-ITERATION 1:
39675 -529.225917781 0.000186427713 ( 0.00)
39676CI-ITERATION 2:
39677 -529.225958610 0.000003045978 ( 0.00)
39678CI-ITERATION 3:
39679 -529.225959255 0.000000033584 ( 0.00)
39680CI-ITERATION 4:
39681 -529.225959262 0.000000000218 ( 0.00)
39682 CI-PROBLEM SOLVED
39683 DENSITIES MADE
39684 E(CAS)= -529.225959262 Eh DE= -9.786561e-08
39685 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
39686 N(occ)= 1.99073 1.98284 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
39687 ||g|| = 1.982615e-04 Max(G)= 7.090245e-05 Rot=18,13
39688 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
39689 --- FINALIZING ORBITALS ---
39690 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
39691 --- Forming Natural Orbitals
39692 --- Canonicalize Internal Space
39693 --- Canonicalize External Space
39694
39695MACRO-ITERATION 3:
39696 --- Inactive Energy E0 = -516.90603774 Eh
39697 --- All densities will be recomputed
39698CI-ITERATION 0:
39699 -529.220218207 0.026904162971 ( 0.00)
39700CI-ITERATION 1:
39701 -529.225917778 0.000186436510 ( 0.00)
39702CI-ITERATION 2:
39703 -529.225958610 0.000003046136 ( 0.00)
39704CI-ITERATION 3:
39705 -529.225959255 0.000000033586 ( 0.00)
39706CI-ITERATION 4:
39707 -529.225959262 0.000000000218 ( 0.00)
39708 CI-PROBLEM SOLVED
39709 DENSITIES MADE
39710 E(CAS)= -529.225959262 Eh DE= 1.364242e-12
39711 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
39712 N(occ)= 1.99073 1.98284 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
39713 ||g|| = 1.982615e-04 Max(G)= 7.089999e-05 Rot=18,13
39714--------------
39715CASSCF RESULTS
39716--------------
39717
39718Final CASSCF energy : -529.225959262 Eh -14400.9705 eV
39719
39720
39721---------------------------------------------
39722CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
39723---------------------------------------------
39724
39725ROOT 0: E= -529.2259592619 Eh
39726 0.97333 [ 0]: 22210000
39727 0.00897 [ 24]: 22012000
39728 0.00804 [ 70]: 21111100
39729 0.00438 [ 634]: 02210020
39730 0.00336 [ 148]: 20210200
39731
39732
39733--------------
39734DENSITY MATRIX
39735--------------
39736
39737 0 1 2 3 4 5
39738 0 1.990732 0.000000 0.000000 -0.000000 0.000000 0.000000
39739 1 0.000000 1.982845 -0.000000 -0.000000 -0.000000 0.000000
39740 2 0.000000 -0.000000 1.972856 -0.000000 0.000000 0.000000
39741 3 -0.000000 -0.000000 -0.000000 1.000000 0.000000 0.000000
39742 4 0.000000 -0.000000 0.000000 0.000000 0.026726 0.000000
39743 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.015524
39744 6 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
39745 7 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000
39746 6 7
39747 0 0.000000 0.000000
39748 1 -0.000000 0.000000
39749 2 -0.000000 0.000000
39750 3 0.000000 0.000000
39751 4 -0.000000 -0.000000
39752 5 -0.000000 -0.000000
39753 6 0.009269 0.000000
39754 7 0.000000 0.002048
39755Trace of the electron density: 7.000000
39756Extracting Spin-Density from 2-RDM (MULT=2) ... done
39757
39758-------------------
39759SPIN-DENSITY MATRIX
39760-------------------
39761
39762 0 1 2 3 4 5
39763 0 0.000193 0.000004 0.000000 -0.000010 -0.000003 -0.000238
39764 1 0.000004 -0.000003 0.000000 -0.000019 -0.000000 -0.000045
39765 2 0.000000 0.000000 -0.000001 0.000001 -0.000041 0.000000
39766 3 -0.000010 -0.000019 0.000001 0.999613 0.000001 0.000037
39767 4 -0.000003 -0.000000 -0.000041 0.000001 0.000001 0.000000
39768 5 -0.000238 -0.000045 0.000000 0.000037 0.000000 0.000003
39769 6 -0.014807 -0.000342 -0.000001 -0.000005 0.000000 0.000001
39770 7 -0.000010 0.000252 -0.000001 0.000000 0.000000 0.000000
39771 6 7
39772 0 -0.014807 -0.000010
39773 1 -0.000342 0.000252
39774 2 -0.000001 -0.000001
39775 3 -0.000005 0.000000
39776 4 0.000000 0.000000
39777 5 0.000001 0.000000
39778 6 0.000194 -0.000001
39779 7 -0.000001 0.000000
39780Trace of the spin density: 1.000000
39781
39782-----------------
39783ENERGY COMPONENTS
39784-----------------
39785
39786One electron energy : -1017.026143193 Eh -27674.6883 eV
39787Two electron energy : 341.598905148 Eh 9295.3788 eV
39788Nuclear repulsion energy : 146.201278783 Eh 3978.3391 eV
39789 ----------------
39790 -529.225959262
39791
39792Kinetic energy : 529.180250749 Eh 14399.7267 eV
39793Potential energy : -1058.406210011 Eh -28800.6972 eV
39794Virial ratio : -2.000086376
39795 ----------------
39796 -529.225959262
39797
39798Core energy : -516.906037736 Eh -14065.7284 eV
39799
39800
39801----------------------------
39802LOEWDIN REDUCED ACTIVE MOs
39803----------------------------
39804
39805 12 13 14 15 16 17
39806 -0.67133 -0.66489 -0.51661 -0.46545 -0.33585 -0.73848
39807 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
39808 -------- -------- -------- -------- -------- --------
39809 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
39810 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
39811 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
39812 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
39813 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
39814 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
39815 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
39816 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
39817 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
39818 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
39819 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
39820 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
39821 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
39822 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
39823 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
39824
39825 18 19 20 21 22 23
39826 -1.04754 -0.61309 -0.18103 0.52662 1.06261 0.80331
39827 1.98284 1.97286 1.00000 0.02673 0.01552 0.00927
39828 -------- -------- -------- -------- -------- --------
39829 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
39830 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
39831 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
39832 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
39833 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
39834 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
39835 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
39836 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
39837 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
39838 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
39839 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
39840 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
39841 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
39842 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
39843 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
39844 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
39845 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
39846
39847 24 25 26 27 28 29
39848 1.87590 0.05996 0.15984 0.22547 0.27502 0.29594
39849 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
39850 -------- -------- -------- -------- -------- --------
39851 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
39852 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
39853 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
39854 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
39855 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
39856 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
39857 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
39858 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
39859 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
39860 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
39861 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
39862 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
39863 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
39864 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
39865 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
39866 3 P pz 0.0 18.7 0.0 0.0 0.0 11.1
39867 3 P px 0.0 0.0 7.2 18.5 15.5 0.0
39868 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
39869 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
39870 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
39871 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
39872 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
39873 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
39874 4 O dx2y2 10.5 0.0 0.1 0.0 0.0 0.0
39875 4 O dxy 33.3 0.0 0.0 0.0 0.0 0.0
39876 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
39877
39878
39879-------------------------------------------------------------
39880 Forming the transition density ... done in 0.000393 sec
39881-------------------------------------------------------------
39882
39883
39884
39885==========================================
39886CASSCF UV, CD spectra and dipole moments
39887==========================================
39888-------------------
39889ABSORPTION SPECTRUM
39890-------------------
39891
39892Center of mass = ( 0.0000, -0.0000, -0.0000)
39893Nuclear contribution to the dipole moment = -1.798508, -1.049188, 0.000035 au
39894
39895Calculating the Dipole integrals ... done
39896Transforming integrals ... done
39897Calculating the Linear Momentum integrals ... done
39898Transforming integrals ... done
39899Calculating the Angular Momentum integrals ... done
39900Transforming integrals ... done
39901
39902------------------------------------------------------------------------------
39903 DIPOLE MOMENTS
39904------------------------------------------------------------------------------
39905 Root Block TX TY TZ |T|
39906 (Debye) (Debye) (Debye) (Debye)
39907------------------------------------------------------------------------------
39908 0 0 -0.10022 -0.05673 -0.00033 0.11516
39909
39910--------------
39911CASSCF TIMINGS
39912--------------
39913
39914Total time ... 12.9 sec
39915Sum of individual times ... 12.8 sec ( 98.7%)
39916
39917Calculation of AO operators
39918 F(Core) operator ... 2.6 sec ( 19.7%)
39919 G(Act) operator ... 2.5 sec ( 19.7%)
39920 J(AO) operators ... 0.0 sec ( 0.0%)
39921Calculation of MO transformed quantities
39922 J(MO) operators ... 7.4 sec ( 57.0%)
39923 (pq|rs) integrals ... 0.0 sec ( 0.0%)
39924 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
39925Configuration interaction steps
39926 CI-setup phase ... 0.0 sec ( 0.1%)
39927 CI-solution phase ... 0.3 sec ( 2.0%)
39928 Generation of densities ... 0.0 sec ( 0.1%)
39929Orbital improvement steps
39930 Orbital gradient ... 0.0 sec ( 0.0%)
39931 O(1) converger ... 0.0 sec ( 0.0%)
39932Properties ... 0.0 sec ( 0.0%)
39933 SOC integral calculation ... 0.0 sec ( 0.0%)
39934 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
39935 SOC RMEs ... 0.0 sec ( 0.0%)
39936
39937Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
39938
39939------------------------- --------------------
39940FINAL SINGLE POINT ENERGY -529.225959261914
39941------------------------- --------------------
39942
39943
39944
39945 ************************************************************
39946 * Program running with 4 parallel MPI-processes *
39947 * working on a common directory *
39948 ************************************************************
39949------------------------------------------------------------------------------
39950 ORCA SCF GRADIENT CALCULATION
39951------------------------------------------------------------------------------
39952
39953Gradient of the Hartree-Fock SCF energy:
39954Hartree-Fock type ... CASSCF
39955Number of electrons in CAS ... 7
39956Number of orbitals in CAS ... 8
39957File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
39958Number of operators ... 1
39959Number of atoms ... 6
39960Basis set dimensions ... 159
39961Integral neglect threshold ... 1.0e-13
39962Integral primitive cutoff ... 1.0e-14
39963SHARK Integral package ... ON
39964
39965Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
39966HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
39967Two-Electron gradient (SHARK) ... done ( 6.4 sec)
39968
39969------------------
39970CARTESIAN GRADIENT
39971------------------
39972
39973 1 C : 0.000029718 0.000020967 -0.000001204
39974 2 C : -0.000015003 -0.000013032 0.000017015
39975 3 C : -0.000004251 0.000005461 0.000008158
39976 4 P : -0.000003725 -0.000004922 -0.000008323
39977 5 O : -0.000006739 -0.000008474 -0.000015645
39978 6 - : 0.000000000 0.000000000 0.000000000
39979
39980Difference to translation invariance:
39981 : -0.0000000000 0.0000000000 -0.0000000000
39982
39983Difference to rotation invariance:
39984 : 0.0000244139 -0.0000420355 0.0000137446
39985
39986Norm of the cartesian gradient ... 0.0000509162
39987RMS gradient ... 0.0000120011
39988MAX gradient ... 0.0000297178
39989
39990-------
39991TIMINGS
39992-------
39993
39994Total SCF gradient time ... 6.557 sec
39995
39996One electron gradient .... 0.020 sec ( 0.3%)
39997Two electron gradient .... 6.449 sec ( 98.3%)
39998
39999Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
40000------------------------------------------------------------------------------
40001 ORCA GEOMETRY RELAXATION STEP
40002------------------------------------------------------------------------------
40003
40004Reading the OPT-File ....done
40005Number of atoms .... 6
40006Number of degrees of freedom .... 18
40007Current Energy .... -529.225959262 Eh
40008Current gradient norm .... 0.000050916 Eh/bohr
40009# of structures/gradients available .... 48
40010# of structures/gradients to be used .... 10
40011First structure used .... 38
40012Maximum allowed component of the step .... 0.300
40013Making redundant internal coordinates ... done
40014Evaluating the coordinates ... done
40015Calculating the B-matrix .... done
40016Evaluating the initial hessian ... done
40017Transforming the gradients ....done
40018Building the approximate hessian ....(BFGS)done
40019Eigenvalues of the approximate hessian:
40020 -435.801288 0.288882 0.389328 1.020212 3.776923 6.261307
40021 7.226061 8.425446 9.075570 13.247613 25.042548 30.468756
40022 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
40023
40024computing the step ....done
40025
40026The length of the step is .... 0.000042
40027Storing new coordinates ....done
40028The predicted energy change is .... -0.000000000
40029Previously predicted energy change .... -0.000000000
40030Actually observed energy change .... -0.000000095
40031Ratio of predicted to observed change .... 244.078371609
40032
40033 .--------------------.
40034 ----------------------|Geometry convergence|-------------------------
40035 Item value Tolerance Converged
40036 ---------------------------------------------------------------------
40037 Energy change -0.0000000954 0.0000000100 NO
40038 RMS gradient 0.0000120011 0.0000080000 NO
40039 MAX gradient 0.0000297178 0.0000300000 YES
40040 RMS step 0.0000098273 0.0001000000 YES
40041 MAX step 0.0000227250 0.0002000000 YES
40042 -------------------------------------------------------------------------
40043
40044The optimization has not yet converged - more geometry cycles are needed
40045
40046
40047 *************************************************************
40048 * GEOMETRY OPTIMIZATION CYCLE 49 *
40049 *************************************************************
40050---------------------------------
40051CARTESIAN COORDINATES (ANGSTROEM)
40052---------------------------------
40053 C -1.630429 -0.950864 0.000005
40054 C -0.524223 -0.307413 0.000055
40055 C 0.565025 0.328854 0.000073
40056 P 1.969548 1.148974 -0.000048
40057 O -2.619598 -1.526728 -0.000048
40058 - 0.001404 -0.037404 -0.006526
40059
40060----------------------------
40061CARTESIAN COORDINATES (A.U.)
40062----------------------------
40063 NO LB ZA FRAG MASS X Y Z
40064 0 C 6.0000 0 12.011 -3.081064 -1.796873 0.000009
40065 1 C 6.0000 0 12.011 -0.990637 -0.580927 0.000103
40066 2 C 6.0000 0 12.011 1.067743 0.621445 0.000137
40067 3 P 15.0000 0 30.974 3.721907 2.171247 -0.000090
40068 4 O 8.0000 0 15.999 -4.950323 -2.885097 -0.000091
40069 5 - 0.0000 0 0.000 0.002654 -0.070683 -0.012332
40070
40071--------------------------------
40072INTERNAL COORDINATES (ANGSTROEM)
40073--------------------------------
40074 C 0 0 0 0.000000000000 0.00000000 0.00000000
40075 C 1 0 0 1.279734966809 0.00000000 0.00000000
40076 C 2 1 0 1.261466485890 179.89473576 0.00000000
40077 P 3 2 1 1.626432225229 179.98927335 208.91370776
40078 O 1 2 3 1.144584654505 179.97881064 178.06122819
40079 - 2 1 5 0.590958621659 176.93613348 10.89399031
40080
40081---------------------------
40082INTERNAL COORDINATES (A.U.)
40083---------------------------
40084 C 0 0 0 0.000000000000 0.00000000 0.00000000
40085 C 1 0 0 2.418348611273 0.00000000 0.00000000
40086 C 2 1 0 2.383826185452 179.89473576 0.00000000
40087 P 3 2 1 3.073511481067 179.98927335 208.91370776
40088 O 1 2 3 2.162951534103 179.97881064 178.06122819
40089 - 2 1 5 1.116749951414 176.93613348 10.89399031
40090
40091
40092
40093 ************************************************************
40094 * Program running with 4 parallel MPI-processes *
40095 * working on a common directory *
40096 ************************************************************
40097------------------------------------------------------------------------------
40098 ___
40099 / \ - P O W E R E D B Y -
40100 / \
40101 | | | _ _ __ _____ __ __
40102 | | | | | | | / \ | _ \ | | / |
40103 \ \/ | | | | / \ | | | | | | / /
40104 / \ \ | |__| | / /\ \ | |_| | | |/ /
40105 | | | | __ | / /__\ \ | / | \
40106 | | | | | | | | __ | | \ | |\ \
40107 \ / | | | | | | | | | |\ \ | | \ \
40108 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
40109
40110 - O R C A' S B I G F R I E N D -
40111 &
40112 - I N T E G R A L F E E D E R -
40113
40114 v1 FN, 2020, v2 2021
40115------------------------------------------------------------------------------
40116
40117
40118Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
40119----------------------
40120SHARK INTEGRAL PACKAGE
40121----------------------
40122
40123Number of atoms ... 6
40124Number of basis functions ... 208
40125Number of shells ... 92
40126Maximum angular momentum ... 3
40127Integral batch strategy ... SHARK/LIBINT Hybrid
40128RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
40129Printlevel ... 1
40130Contraction scheme used ... PARTIAL GENERAL contraction
40131Coulomb Range Separation ... NOT USED
40132Exchange Range Separation ... NOT USED
40133Finite Nucleus Model ... NOT USED
40134Auxiliary Coulomb fitting basis ... NOT available
40135Auxiliary J/K fitting basis ... NOT available
40136Auxiliary Correlation fitting basis ... NOT available
40137Auxiliary 'external' fitting basis ... NOT available
40138Integral threshold ... 1.000000e-13
40139Primitive cut-off ... 1.000000e-14
40140Primitive pair pre-selection threshold ... 1.000000e-14
40141
40142Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
40143Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
40144Organizing shell pair data ... done ( 0.0 sec)
40145Shell pair information
40146Total number of shell pairs ... 4278
40147Shell pairs after pre-screening ... 3158
40148Total number of primitive shell pairs ... 5062
40149Primitive shell pairs kept ... 3651
40150 la=0 lb=0: 888 shell pairs
40151 la=1 lb=0: 893 shell pairs
40152 la=1 lb=1: 207 shell pairs
40153 la=2 lb=0: 507 shell pairs
40154 la=2 lb=1: 207 shell pairs
40155 la=2 lb=2: 62 shell pairs
40156 la=3 lb=0: 233 shell pairs
40157 la=3 lb=1: 93 shell pairs
40158 la=3 lb=2: 53 shell pairs
40159 la=3 lb=3: 15 shell pairs
40160
40161Calculating one electron integrals ... done ( 0.0 sec)
40162Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.200743075584 Eh
40163
40164SHARK setup successfully completed in 0.2 seconds
40165
40166Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
40167
40168
40169 ************************************************************
40170 * Program running with 4 parallel MPI-processes *
40171 * working on a common directory *
40172 ************************************************************
40173
40174Diagonalization of the overlap matrix:
40175Smallest eigenvalue ... 1.783e-05
40176Time for diagonalization ... 0.006 sec
40177Threshold for overlap eigenvalues ... 1.000e-08
40178Number of eigenvalues below threshold ... 0
40179Time for construction of square roots ... 0.002 sec
40180Total time needed ... 0.009 sec
40181
40182
40183
40184 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
40185
40186
40187
40188 ************************************************************
40189 * Program running with 4 parallel MPI-processes *
40190 * working on a common directory *
40191 ************************************************************
40192-------------------------------------------------------------------------------
40193 ORCA-CASSCF
40194-------------------------------------------------------------------------------
40195
40196Setting up the integral package ... done
40197Building the CAS space ... done (1016 configurations for Mult=2)
40198----------------
40199GENERAL CI SETUP
40200----------------
40201
40202Checking configurations ... done
40203Determining NSOMO,NDOMO and NVMO ... done
40204Building up the tree ... done
40205Building N-1 electron tree ... done
40206Building RI configuration space ... done
40207Analyzing the RI configuration space ... done
40208Determining NDOMO,NSOMO,NVMO for RI space ... done
40209Determination of address arrays ... done
40210Looking for max. no of open shells ... done
40211Setting up coupling coefficient container ... Memory for address arrays ... done
40212Make address arrays ... done
40213Memory for buffers ... done
40214Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
40215Trivial cases - DOMO's ... done ( 0.0 MB)
40216Number of open shells ... 1
40217domo->virtual excitations ... done ( 0.0 MB)
40218domo->somo excitations ... done ( 0.0 MB)
40219somo->virtual excitations ... done ( 0.0 MB)
40220somo->somo excitations ... done ( 0.0 MB)
40221Number of open shells ... 3
40222domo->virtual excitations ... done ( 0.0 MB)
40223domo->somo excitations ... done ( 0.0 MB)
40224somo->virtual excitations ... done ( 0.0 MB)
40225somo->somo excitations ... done ( 0.0 MB)
40226Number of open shells ... 5
40227domo->virtual excitations ... done ( 0.0 MB)
40228domo->somo excitations ... done ( 0.0 MB)
40229somo->virtual excitations ... done ( 0.0 MB)
40230somo->somo excitations ... done ( 0.0 MB)
40231Number of open shells ... 7
40232domo->virtual excitations ... done ( 0.1 MB)
40233domo->somo excitations ... done ( 0.1 MB)
40234somo->virtual excitations ... done ( 0.1 MB)
40235somo->somo excitations ... done ( 0.1 MB)
40236Coupling container construction done
40237done
40238Now recording sub-block dimensions ... done
40239Memory used for TGeneralCI arrays = 0.7 MB
40240 Original space = 0.0
40241 RI space = 0.0
40242 Address arrays = 0.1
40243 Coupling coeffs = 0.5
40244Multiplicity ... 2
40245# of electrons ... 7
40246# of orbitals ... 8
40247# of roots requested ... 1
40248Configuration space:
40249# of configurations ... 1016
40250# of CSF's ... 2352
40251# of rejected configurations ... 0
40252Min. # of SOMOs ... 1
40253Max. # of SOMOs ... 7
40254Max. # of DOMOs ... 3
40255Max. # of VMOs ... 4
40256RI Configuration space:
40257# of configurations ... 1016
40258# of CSF's ... 2352
40259# of rejected configurations ... 0
40260Min. # of SOMOs ... 0
40261Max. # of SOMOs ... 7
40262Max. # of DOMOs ... 3
40263Max. # of VMOs ... 4
40264(N-1) Electron Configuration space:
40265# of configurations ... 784
40266CSF dimensions:
40267 1 SOMOs give 1 CSFs
40268 3 SOMOs give 2 CSFs
40269 5 SOMOs give 5 CSFs
40270 7 SOMOs give 14 CSFs
40271
40272
40273SYSTEM-SPECIFIC SETTINGS:
40274Number of active electrons ... 7
40275Number of active orbitals ... 8
40276Total number of electrons ... 41
40277Total number of orbitals ... 159
40278
40279Determined orbital ranges:
40280 Internal 0 - 16 ( 17 orbitals)
40281 Active 17 - 24 ( 8 orbitals)
40282 External 25 - 158 ( 134 orbitals)
40283Number of rotation parameters ... 3486
40284
40285CI-STEP:
40286CI strategy ... General CI
40287Number of multiplicity blocks ... 1
40288BLOCK 1 WEIGHT= 1.0000
40289 Multiplicity ... 2
40290 #(Configurations) ... 1016
40291 #(CSFs) ... 2352
40292 #(Roots) ... 1
40293 ROOT=0 WEIGHT= 1.000000
40294
40295 PrintLevel ... 1
40296 N(GuessMat) ... 512
40297 MaxDim(CI) ... 10
40298 MaxIter(CI) ... 64
40299 Energy Tolerance CI ... 1.00e-08
40300 Residual Tolerance CI ... 1.00e-08
40301 Shift(CI) ... 1.00e-04
40302
40303INTEGRAL-TRANSFORMATION-STEP:
40304 Algorithm ... EXACT
40305
40306ORBITAL-IMPROVEMENT-STEP:
40307 Algorithm ... SuperCI(PT)
40308 Default Parametrization ... CAYLEY
40309 Act-Act rotations ... depends on algorithm used
40310
40311 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
40312 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
40313
40314 MaxRot ... 2.00e-01
40315 Max. no of vectors (DIIS) ... 15
40316 DThresh (cut-off) metric ... 1.00e-06
40317 Switch step at gradient ... 3.00e-02
40318 Switch step at iteration ... 50
40319 Switch step to ... SuperCI(PT)
40320
40321SCF-SETTINGS:
40322 Incremental ... on
40323 RIJCOSX approximation ... off
40324 RI-JK approximation ... off
40325 AO integral handling ... DIRECT
40326 Integral Neglect Thresh ... 1.00e-13
40327 Primitive cutoff TCut ... 1.00e-14
40328 Energy convergence tolerance ... 1.00e-07
40329 Orbital gradient convergence ... 1.00e-05
40330 Max. number of iterations ... 75
40331
40332
40333FINAL ORBITALS:
40334 Active Orbitals ... natural
40335 Internal Orbitals ... canonical
40336 External Orbitals ... canonical
40337
40338------------------
40339CAS-SCF ITERATIONS
40340------------------
40341
40342
40343MACRO-ITERATION 1:
40344 --- Inactive Energy E0 = -516.90605648 Eh
40345CI-ITERATION 0:
40346 -529.220218284 0.026903595909 ( 0.00)
40347CI-ITERATION 1:
40348 -529.225917774 0.000186436957 ( 0.00)
40349CI-ITERATION 2:
40350 -529.225958606 0.000003046162 ( 0.00)
40351CI-ITERATION 3:
40352 -529.225959251 0.000000033587 ( 0.00)
40353CI-ITERATION 4:
40354 -529.225959258 0.000000000218 ( 0.00)
40355 CI-PROBLEM SOLVED
40356 DENSITIES MADE
40357
40358 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
40359
40360BLOCK 1 MULT= 2 NROOTS= 1
40361ROOT 0: E= -529.2259592582 Eh
40362 0.97333 [ 0]: 22210000
40363 0.00897 [ 24]: 22012000
40364 0.00804 [ 70]: 21111100
40365 0.00438 [ 634]: 02210020
40366 0.00336 [ 148]: 20210200
40367
40368 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
40369
40370 E(CAS)= -529.225959258 Eh DE= 0.000000e+00
40371 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
40372 N(occ)= 1.99073 1.98284 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
40373 ||g|| = 4.634475e-04 Max(G)= -1.848249e-04 Rot=24,1
40374 --- Orbital Update [SuperCI(PT)]
40375 --- Canonicalize Internal Space
40376 --- Canonicalize External Space
40377 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001195996 Max(X)(18,13) = -0.000633411
40378 --- SFit(Active Orbitals)
40379
40380MACRO-ITERATION 2:
40381 --- Inactive Energy E0 = -516.90614851 Eh
40382CI-ITERATION 0:
40383 -529.220218404 0.026902762143 ( 0.00)
40384CI-ITERATION 1:
40385 -529.225917895 0.000186426207 ( 0.00)
40386CI-ITERATION 2:
40387 -529.225958724 0.000003045936 ( 0.00)
40388CI-ITERATION 3:
40389 -529.225959369 0.000000033584 ( 0.00)
40390CI-ITERATION 4:
40391 -529.225959376 0.000000000218 ( 0.00)
40392 CI-PROBLEM SOLVED
40393 DENSITIES MADE
40394 E(CAS)= -529.225959376 Eh DE= -1.176851e-07
40395 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
40396 N(occ)= 1.99073 1.98284 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
40397 ||g|| = 2.152414e-04 Max(G)= 7.793141e-05 Rot=18,13
40398 --- Orbital Update [SuperCI(PT)]
40399 --- Canonicalize Internal Space
40400 --- Canonicalize External Space
40401 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.001307472 Max(X)(18,13) = -0.000695956
40402 --- SFit(Active Orbitals)
40403
40404MACRO-ITERATION 3:
40405 --- Inactive Energy E0 = -516.90548775 Eh
40406CI-ITERATION 0:
40407 -529.220217254 0.026910742396 ( 0.00)
40408CI-ITERATION 1:
40409 -529.225917184 0.000186500697 ( 0.00)
40410CI-ITERATION 2:
40411 -529.225958030 0.000003047448 ( 0.00)
40412CI-ITERATION 3:
40413 -529.225958675 0.000000033603 ( 0.00)
40414CI-ITERATION 4:
40415 -529.225958682 0.000000000218 ( 0.00)
40416 CI-PROBLEM SOLVED
40417 DENSITIES MADE
40418 E(CAS)= -529.225958682 Eh DE= 6.938766e-07
40419 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
40420 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02672 0.01552 0.00927 0.00205
40421 ||g|| = 1.312182e-03 Max(G)= 4.326023e-04 Rot=149,11
40422 --- Orbital Update [SuperCI(PT)]
40423 --- Canonicalize Internal Space
40424 --- Canonicalize External Space
40425 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000406903 Max(X)(86,24) = -0.000126544
40426 --- SFit(Active Orbitals)
40427
40428MACRO-ITERATION 4:
40429 --- Inactive Energy E0 = -516.90558409 Eh
40430CI-ITERATION 0:
40431 -529.220217395 0.026909367455 ( 0.00)
40432CI-ITERATION 1:
40433 -529.225917210 0.000186490403 ( 0.00)
40434CI-ITERATION 2:
40435 -529.225958053 0.000003047252 ( 0.00)
40436CI-ITERATION 3:
40437 -529.225958698 0.000000033601 ( 0.00)
40438CI-ITERATION 4:
40439 -529.225958706 0.000000000218 ( 0.00)
40440 CI-PROBLEM SOLVED
40441 DENSITIES MADE
40442 E(CAS)= -529.225958706 Eh DE= -2.355432e-08
40443 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
40444 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
40445 ||g|| = 4.595893e-04 Max(G)= -2.600203e-04 Rot=24,11
40446 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
40447 --- FINALIZING ORBITALS ---
40448 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
40449 --- Forming Natural Orbitals
40450 --- Canonicalize Internal Space
40451 --- Canonicalize External Space
40452
40453MACRO-ITERATION 5:
40454 --- Inactive Energy E0 = -516.90558409 Eh
40455 --- All densities will be recomputed
40456CI-ITERATION 0:
40457 -529.220217387 0.026909679786 ( 0.00)
40458CI-ITERATION 1:
40459 -529.225917219 0.000186453970 ( 0.00)
40460CI-ITERATION 2:
40461 -529.225958053 0.000003046586 ( 0.00)
40462CI-ITERATION 3:
40463 -529.225958698 0.000000033592 ( 0.00)
40464CI-ITERATION 4:
40465 -529.225958706 0.000000000218 ( 0.00)
40466 CI-PROBLEM SOLVED
40467 DENSITIES MADE
40468 E(CAS)= -529.225958706 Eh DE= 1.364242e-12
40469 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
40470 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
40471 ||g|| = 4.595892e-04 Max(G)= 2.599831e-04 Rot=24,11
40472 --- Number of divergent steps = 1
40473--------------
40474CASSCF RESULTS
40475--------------
40476
40477Final CASSCF energy : -529.225958706 Eh -14400.9705 eV
40478
40479
40480---------------------------------------------
40481CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
40482---------------------------------------------
40483
40484ROOT 0: E= -529.2259587056 Eh
40485 0.97333 [ 0]: 22210000
40486 0.00897 [ 24]: 22012000
40487 0.00804 [ 70]: 21111100
40488 0.00438 [ 634]: 02210020
40489 0.00336 [ 148]: 20210200
40490
40491
40492--------------
40493DENSITY MATRIX
40494--------------
40495
40496 0 1 2 3 4 5
40497 0 1.990732 -0.000000 -0.000000 0.000000 -0.000000 -0.000000
40498 1 -0.000000 1.982846 -0.000000 0.000000 0.000000 0.000000
40499 2 -0.000000 -0.000000 1.972857 0.000000 0.000000 -0.000000
40500 3 0.000000 0.000000 0.000000 1.000000 0.000000 -0.000000
40501 4 -0.000000 0.000000 0.000000 0.000000 0.026725 0.000000
40502 5 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.015523
40503 6 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000
40504 7 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000
40505 6 7
40506 0 -0.000000 0.000000
40507 1 -0.000000 0.000000
40508 2 0.000000 -0.000000
40509 3 0.000000 -0.000000
40510 4 -0.000000 0.000000
40511 5 0.000000 0.000000
40512 6 0.009269 -0.000000
40513 7 -0.000000 0.002048
40514Trace of the electron density: 7.000000
40515Extracting Spin-Density from 2-RDM (MULT=2) ... done
40516
40517-------------------
40518SPIN-DENSITY MATRIX
40519-------------------
40520
40521 0 1 2 3 4 5
40522 0 0.000194 0.000004 0.000000 -0.000007 -0.000001 -0.000238
40523 1 0.000004 -0.000003 0.000000 -0.000001 0.000000 -0.000045
40524 2 0.000000 0.000000 -0.000001 0.000000 0.000042 0.000000
40525 3 -0.000007 -0.000001 0.000000 0.999613 -0.000000 0.000002
40526 4 -0.000001 0.000000 0.000042 -0.000000 0.000001 -0.000000
40527 5 -0.000238 -0.000045 0.000000 0.000002 -0.000000 0.000003
40528 6 -0.014808 -0.000342 -0.000001 -0.000003 -0.000000 0.000001
40529 7 -0.000010 0.000252 -0.000001 -0.000000 -0.000000 0.000000
40530 6 7
40531 0 -0.014808 -0.000010
40532 1 -0.000342 0.000252
40533 2 -0.000001 -0.000001
40534 3 -0.000003 -0.000000
40535 4 -0.000000 -0.000000
40536 5 0.000001 0.000000
40537 6 0.000194 -0.000001
40538 7 -0.000001 0.000000
40539Trace of the spin density: 1.000000
40540
40541-----------------
40542ENERGY COMPONENTS
40543-----------------
40544
40545One electron energy : -1017.025084488 Eh -27674.6595 eV
40546Two electron energy : 341.598382707 Eh 9295.3646 eV
40547Nuclear repulsion energy : 146.200743076 Eh 3978.3245 eV
40548 ----------------
40549 -529.225958706
40550
40551Kinetic energy : 529.180226670 Eh 14399.7260 eV
40552Potential energy : -1058.406185375 Eh -28800.6965 eV
40553Virial ratio : -2.000086421
40554 ----------------
40555 -529.225958706
40556
40557Core energy : -516.905584088 Eh -14065.7160 eV
40558
40559
40560----------------------------
40561LOEWDIN REDUCED ACTIVE MOs
40562----------------------------
40563
40564 12 13 14 15 16 17
40565 -0.67133 -0.66487 -0.51660 -0.46544 -0.33586 -0.73849
40566 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
40567 -------- -------- -------- -------- -------- --------
40568 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
40569 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
40570 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
40571 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
40572 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
40573 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
40574 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
40575 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
40576 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
40577 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
40578 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
40579 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
40580 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
40581 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
40582 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
40583
40584 18 19 20 21 22 23
40585 -1.04771 -0.61308 -0.18104 0.52664 1.06266 0.80330
40586 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927
40587 -------- -------- -------- -------- -------- --------
40588 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
40589 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
40590 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
40591 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
40592 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
40593 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
40594 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
40595 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
40596 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
40597 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
40598 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
40599 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
40600 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
40601 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
40602 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
40603 4 O px 45.1 17.7 0.0 11.3 31.2 0.0
40604 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
40605
40606 24 25 26 27 28 29
40607 1.87619 0.05995 0.15983 0.22548 0.27503 0.29593
40608 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
40609 -------- -------- -------- -------- -------- --------
40610 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
40611 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
40612 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
40613 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
40614 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
40615 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
40616 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
40617 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
40618 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
40619 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
40620 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
40621 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
40622 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
40623 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
40624 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
40625 3 P pz 0.0 18.7 0.0 0.0 0.0 11.1
40626 3 P px 0.0 0.0 7.3 18.5 15.4 0.0
40627 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
40628 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
40629 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
40630 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
40631 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
40632 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
40633 4 O dx2y2 10.5 0.0 0.1 0.0 0.0 0.0
40634 4 O dxy 33.3 0.0 0.0 0.0 0.0 0.0
40635 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
40636
40637
40638-------------------------------------------------------------
40639 Forming the transition density ... done in 0.000388 sec
40640-------------------------------------------------------------
40641
40642
40643
40644==========================================
40645CASSCF UV, CD spectra and dipole moments
40646==========================================
40647-------------------
40648ABSORPTION SPECTRUM
40649-------------------
40650
40651Center of mass = ( 0.0000, -0.0000, -0.0000)
40652Nuclear contribution to the dipole moment = -1.798512, -1.049192, 0.000035 au
40653
40654Calculating the Dipole integrals ... done
40655Transforming integrals ... done
40656Calculating the Linear Momentum integrals ... done
40657Transforming integrals ... done
40658Calculating the Angular Momentum integrals ... done
40659Transforming integrals ... done
40660
40661------------------------------------------------------------------------------
40662 DIPOLE MOMENTS
40663------------------------------------------------------------------------------
40664 Root Block TX TY TZ |T|
40665 (Debye) (Debye) (Debye) (Debye)
40666------------------------------------------------------------------------------
40667 0 0 -0.09996 -0.05656 -0.00003 0.11485
40668
40669--------------
40670CASSCF TIMINGS
40671--------------
40672
40673Total time ... 21.1 sec
40674Sum of individual times ... 20.9 sec ( 99.2%)
40675
40676Calculation of AO operators
40677 F(Core) operator ... 4.1 sec ( 19.5%)
40678 G(Act) operator ... 4.1 sec ( 19.4%)
40679 J(AO) operators ... 0.0 sec ( 0.0%)
40680Calculation of MO transformed quantities
40681 J(MO) operators ... 12.2 sec ( 58.0%)
40682 (pq|rs) integrals ... 0.0 sec ( 0.0%)
40683 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
40684Configuration interaction steps
40685 CI-setup phase ... 0.0 sec ( 0.0%)
40686 CI-solution phase ... 0.4 sec ( 2.1%)
40687 Generation of densities ... 0.0 sec ( 0.1%)
40688Orbital improvement steps
40689 Orbital gradient ... 0.0 sec ( 0.0%)
40690 O(1) converger ... 0.0 sec ( 0.1%)
40691Properties ... 0.0 sec ( 0.0%)
40692 SOC integral calculation ... 0.0 sec ( 0.0%)
40693 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
40694 SOC RMEs ... 0.0 sec ( 0.0%)
40695
40696Maximum memory used throughout the entire CASSCF-calculation: 113.5 MB
40697
40698------------------------- --------------------
40699FINAL SINGLE POINT ENERGY -529.225958705555
40700------------------------- --------------------
40701
40702
40703
40704 ************************************************************
40705 * Program running with 4 parallel MPI-processes *
40706 * working on a common directory *
40707 ************************************************************
40708------------------------------------------------------------------------------
40709 ORCA SCF GRADIENT CALCULATION
40710------------------------------------------------------------------------------
40711
40712Gradient of the Hartree-Fock SCF energy:
40713Hartree-Fock type ... CASSCF
40714Number of electrons in CAS ... 7
40715Number of orbitals in CAS ... 8
40716File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
40717Number of operators ... 1
40718Number of atoms ... 6
40719Basis set dimensions ... 159
40720Integral neglect threshold ... 1.0e-13
40721Integral primitive cutoff ... 1.0e-14
40722SHARK Integral package ... ON
40723
40724Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
40725HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
40726Two-Electron gradient (SHARK) ... done ( 6.4 sec)
40727
40728------------------
40729CARTESIAN GRADIENT
40730------------------
40731
40732 1 C : -0.000112278 -0.000001681 -0.000009292
40733 2 C : -0.000022294 0.000085497 -0.000010833
40734 3 C : 0.000173037 -0.000036613 0.000025497
40735 4 P : -0.000019393 -0.000023928 -0.000005906
40736 5 O : -0.000019072 -0.000023276 0.000000534
40737 6 - : 0.000000000 0.000000000 0.000000000
40738
40739Difference to translation invariance:
40740 : -0.0000000000 0.0000000000 -0.0000000000
40741
40742Difference to rotation invariance:
40743 : 0.0000244618 -0.0000419347 -0.0004275990
40744
40745Norm of the cartesian gradient ... 0.0002333270
40746RMS gradient ... 0.0000549957
40747MAX gradient ... 0.0001730373
40748
40749-------
40750TIMINGS
40751-------
40752
40753Total SCF gradient time ... 6.516 sec
40754
40755One electron gradient .... 0.021 sec ( 0.3%)
40756Two electron gradient .... 6.422 sec ( 98.6%)
40757
40758Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
40759------------------------------------------------------------------------------
40760 ORCA GEOMETRY RELAXATION STEP
40761------------------------------------------------------------------------------
40762
40763Reading the OPT-File ....done
40764Number of atoms .... 6
40765Number of degrees of freedom .... 18
40766Current Energy .... -529.225958706 Eh
40767Current gradient norm .... 0.000233327 Eh/bohr
40768# of structures/gradients available .... 49
40769# of structures/gradients to be used .... 10
40770First structure used .... 39
40771Maximum allowed component of the step .... 0.300
40772Making redundant internal coordinates ... done
40773Evaluating the coordinates ... done
40774Calculating the B-matrix .... done
40775Evaluating the initial hessian ... done
40776Transforming the gradients ....done
40777Building the approximate hessian ....(BFGS)done
40778Eigenvalues of the approximate hessian:
40779 -436.177537 0.295019 0.720192 2.591142 3.454467 7.121021
40780 7.993822 8.710599 11.873231 13.154299 25.687874 31.261325
40781 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
40782
40783computing the step ....done
40784
40785The length of the step is .... 0.000031
40786Storing new coordinates ....done
40787The predicted energy change is .... -0.000000003
40788Previously predicted energy change .... -0.000000000
40789Actually observed energy change .... 0.000000556
40790Ratio of predicted to observed change .... -1412.079396447
40791
40792 .--------------------.
40793 ----------------------|Geometry convergence|-------------------------
40794 Item value Tolerance Converged
40795 ---------------------------------------------------------------------
40796 Energy change 0.0000005564 0.0000000100 NO
40797 RMS gradient 0.0000549957 0.0000080000 NO
40798 MAX gradient 0.0001730373 0.0000300000 NO
40799 RMS step 0.0000073923 0.0001000000 YES
40800 MAX step 0.0000183541 0.0002000000 YES
40801 -------------------------------------------------------------------------
40802
40803The optimization has not yet converged - more geometry cycles are needed
40804
40805
40806 *************************************************************
40807 * GEOMETRY OPTIMIZATION CYCLE 50 *
40808 *************************************************************
40809---------------------------------
40810CARTESIAN COORDINATES (ANGSTROEM)
40811---------------------------------
40812 C -1.630424 -0.950865 0.000006
40813 C -0.524224 -0.307419 0.000054
40814 C 0.565016 0.328853 0.000073
40815 P 1.969548 1.148974 -0.000048
40816 O -2.619592 -1.526721 -0.000049
40817 - 0.001399 -0.037407 -0.006526
40818
40819----------------------------
40820CARTESIAN COORDINATES (A.U.)
40821----------------------------
40822 NO LB ZA FRAG MASS X Y Z
40823 0 C 6.0000 0 12.011 -3.081055 -1.796875 0.000011
40824 1 C 6.0000 0 12.011 -0.990641 -0.580937 0.000102
40825 2 C 6.0000 0 12.011 1.067725 0.621443 0.000138
40826 3 P 15.0000 0 30.974 3.721906 2.171246 -0.000090
40827 4 O 8.0000 0 15.999 -4.950311 -2.885084 -0.000092
40828 5 - 0.0000 0 0.000 0.002644 -0.070689 -0.012332
40829
40830--------------------------------
40831INTERNAL COORDINATES (ANGSTROEM)
40832--------------------------------
40833 C 0 0 0 0.000000000000 0.00000000 0.00000000
40834 C 1 0 0 1.279727155249 0.00000000 0.00000000
40835 C 2 1 0 1.261461674930 179.89437910 0.00000000
40836 P 3 2 1 1.626440659965 179.98880483 207.99528436
40837 O 1 2 3 1.144579567214 179.97909102 177.77939662
40838 - 2 1 5 0.590956272761 176.93646023 10.55076748
40839
40840---------------------------
40841INTERNAL COORDINATES (A.U.)
40842---------------------------
40843 C 0 0 0 0.000000000000 0.00000000 0.00000000
40844 C 1 0 0 2.418333849564 0.00000000 0.00000000
40845 C 2 1 0 2.383817094056 179.89437910 0.00000000
40846 P 3 2 1 3.073527420409 179.98880483 207.99528436
40847 O 1 2 3 2.162941920517 179.97909102 177.77939662
40848 - 2 1 5 1.116745512641 176.93646023 10.55076748
40849
40850
40851
40852 ************************************************************
40853 * Program running with 4 parallel MPI-processes *
40854 * working on a common directory *
40855 ************************************************************
40856------------------------------------------------------------------------------
40857 ___
40858 / \ - P O W E R E D B Y -
40859 / \
40860 | | | _ _ __ _____ __ __
40861 | | | | | | | / \ | _ \ | | / |
40862 \ \/ | | | | / \ | | | | | | / /
40863 / \ \ | |__| | / /\ \ | |_| | | |/ /
40864 | | | | __ | / /__\ \ | / | \
40865 | | | | | | | | __ | | \ | |\ \
40866 \ / | | | | | | | | | |\ \ | | \ \
40867 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
40868
40869 - O R C A' S B I G F R I E N D -
40870 &
40871 - I N T E G R A L F E E D E R -
40872
40873 v1 FN, 2020, v2 2021
40874------------------------------------------------------------------------------
40875
40876
40877Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
40878----------------------
40879SHARK INTEGRAL PACKAGE
40880----------------------
40881
40882Number of atoms ... 6
40883Number of basis functions ... 208
40884Number of shells ... 92
40885Maximum angular momentum ... 3
40886Integral batch strategy ... SHARK/LIBINT Hybrid
40887RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
40888Printlevel ... 1
40889Contraction scheme used ... PARTIAL GENERAL contraction
40890Coulomb Range Separation ... NOT USED
40891Exchange Range Separation ... NOT USED
40892Finite Nucleus Model ... NOT USED
40893Auxiliary Coulomb fitting basis ... NOT available
40894Auxiliary J/K fitting basis ... NOT available
40895Auxiliary Correlation fitting basis ... NOT available
40896Auxiliary 'external' fitting basis ... NOT available
40897Integral threshold ... 1.000000e-13
40898Primitive cut-off ... 1.000000e-14
40899Primitive pair pre-selection threshold ... 1.000000e-14
40900
40901Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
40902Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
40903Organizing shell pair data ... done ( 0.0 sec)
40904Shell pair information
40905Total number of shell pairs ... 4278
40906Shell pairs after pre-screening ... 3158
40907Total number of primitive shell pairs ... 5062
40908Primitive shell pairs kept ... 3651
40909 la=0 lb=0: 888 shell pairs
40910 la=1 lb=0: 893 shell pairs
40911 la=1 lb=1: 207 shell pairs
40912 la=2 lb=0: 507 shell pairs
40913 la=2 lb=1: 207 shell pairs
40914 la=2 lb=2: 62 shell pairs
40915 la=3 lb=0: 233 shell pairs
40916 la=3 lb=1: 93 shell pairs
40917 la=3 lb=2: 53 shell pairs
40918 la=3 lb=3: 15 shell pairs
40919
40920Calculating one electron integrals ... done ( 0.0 sec)
40921Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.200976140080 Eh
40922
40923SHARK setup successfully completed in 0.2 seconds
40924
40925Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
40926
40927
40928 ************************************************************
40929 * Program running with 4 parallel MPI-processes *
40930 * working on a common directory *
40931 ************************************************************
40932
40933Diagonalization of the overlap matrix:
40934Smallest eigenvalue ... 1.783e-05
40935Time for diagonalization ... 0.008 sec
40936Threshold for overlap eigenvalues ... 1.000e-08
40937Number of eigenvalues below threshold ... 0
40938Time for construction of square roots ... 0.003 sec
40939Total time needed ... 0.012 sec
40940
40941
40942
40943 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
40944
40945
40946
40947 ************************************************************
40948 * Program running with 4 parallel MPI-processes *
40949 * working on a common directory *
40950 ************************************************************
40951-------------------------------------------------------------------------------
40952 ORCA-CASSCF
40953-------------------------------------------------------------------------------
40954
40955Setting up the integral package ... done
40956Building the CAS space ... done (1016 configurations for Mult=2)
40957----------------
40958GENERAL CI SETUP
40959----------------
40960
40961Checking configurations ... done
40962Determining NSOMO,NDOMO and NVMO ... done
40963Building up the tree ... done
40964Building N-1 electron tree ... done
40965Building RI configuration space ... done
40966Analyzing the RI configuration space ... done
40967Determining NDOMO,NSOMO,NVMO for RI space ... done
40968Determination of address arrays ... done
40969Looking for max. no of open shells ... done
40970Setting up coupling coefficient container ... Memory for address arrays ... done
40971Make address arrays ... done
40972Memory for buffers ... done
40973Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
40974Trivial cases - DOMO's ... done ( 0.0 MB)
40975Number of open shells ... 1
40976domo->virtual excitations ... done ( 0.0 MB)
40977domo->somo excitations ... done ( 0.0 MB)
40978somo->virtual excitations ... done ( 0.0 MB)
40979somo->somo excitations ... done ( 0.0 MB)
40980Number of open shells ... 3
40981domo->virtual excitations ... done ( 0.0 MB)
40982domo->somo excitations ... done ( 0.0 MB)
40983somo->virtual excitations ... done ( 0.0 MB)
40984somo->somo excitations ... done ( 0.0 MB)
40985Number of open shells ... 5
40986domo->virtual excitations ... done ( 0.0 MB)
40987domo->somo excitations ... done ( 0.0 MB)
40988somo->virtual excitations ... done ( 0.0 MB)
40989somo->somo excitations ... done ( 0.0 MB)
40990Number of open shells ... 7
40991domo->virtual excitations ... done ( 0.1 MB)
40992domo->somo excitations ... done ( 0.1 MB)
40993somo->virtual excitations ... done ( 0.1 MB)
40994somo->somo excitations ... done ( 0.1 MB)
40995Coupling container construction done
40996done
40997Now recording sub-block dimensions ... done
40998Memory used for TGeneralCI arrays = 0.7 MB
40999 Original space = 0.0
41000 RI space = 0.0
41001 Address arrays = 0.1
41002 Coupling coeffs = 0.5
41003Multiplicity ... 2
41004# of electrons ... 7
41005# of orbitals ... 8
41006# of roots requested ... 1
41007Configuration space:
41008# of configurations ... 1016
41009# of CSF's ... 2352
41010# of rejected configurations ... 0
41011Min. # of SOMOs ... 1
41012Max. # of SOMOs ... 7
41013Max. # of DOMOs ... 3
41014Max. # of VMOs ... 4
41015RI Configuration space:
41016# of configurations ... 1016
41017# of CSF's ... 2352
41018# of rejected configurations ... 0
41019Min. # of SOMOs ... 0
41020Max. # of SOMOs ... 7
41021Max. # of DOMOs ... 3
41022Max. # of VMOs ... 4
41023(N-1) Electron Configuration space:
41024# of configurations ... 784
41025CSF dimensions:
41026 1 SOMOs give 1 CSFs
41027 3 SOMOs give 2 CSFs
41028 5 SOMOs give 5 CSFs
41029 7 SOMOs give 14 CSFs
41030
41031
41032SYSTEM-SPECIFIC SETTINGS:
41033Number of active electrons ... 7
41034Number of active orbitals ... 8
41035Total number of electrons ... 41
41036Total number of orbitals ... 159
41037
41038Determined orbital ranges:
41039 Internal 0 - 16 ( 17 orbitals)
41040 Active 17 - 24 ( 8 orbitals)
41041 External 25 - 158 ( 134 orbitals)
41042Number of rotation parameters ... 3486
41043
41044CI-STEP:
41045CI strategy ... General CI
41046Number of multiplicity blocks ... 1
41047BLOCK 1 WEIGHT= 1.0000
41048 Multiplicity ... 2
41049 #(Configurations) ... 1016
41050 #(CSFs) ... 2352
41051 #(Roots) ... 1
41052 ROOT=0 WEIGHT= 1.000000
41053
41054 PrintLevel ... 1
41055 N(GuessMat) ... 512
41056 MaxDim(CI) ... 10
41057 MaxIter(CI) ... 64
41058 Energy Tolerance CI ... 1.00e-08
41059 Residual Tolerance CI ... 1.00e-08
41060 Shift(CI) ... 1.00e-04
41061
41062INTEGRAL-TRANSFORMATION-STEP:
41063 Algorithm ... EXACT
41064
41065ORBITAL-IMPROVEMENT-STEP:
41066 Algorithm ... SuperCI(PT)
41067 Default Parametrization ... CAYLEY
41068 Act-Act rotations ... depends on algorithm used
41069
41070 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
41071 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
41072
41073 MaxRot ... 2.00e-01
41074 Max. no of vectors (DIIS) ... 15
41075 DThresh (cut-off) metric ... 1.00e-06
41076 Switch step at gradient ... 3.00e-02
41077 Switch step at iteration ... 50
41078 Switch step to ... SuperCI(PT)
41079
41080SCF-SETTINGS:
41081 Incremental ... on
41082 RIJCOSX approximation ... off
41083 RI-JK approximation ... off
41084 AO integral handling ... DIRECT
41085 Integral Neglect Thresh ... 1.00e-13
41086 Primitive cutoff TCut ... 1.00e-14
41087 Energy convergence tolerance ... 1.00e-07
41088 Orbital gradient convergence ... 1.00e-05
41089 Max. number of iterations ... 75
41090
41091
41092FINAL ORBITALS:
41093 Active Orbitals ... natural
41094 Internal Orbitals ... canonical
41095 External Orbitals ... canonical
41096
41097------------------
41098CAS-SCF ITERATIONS
41099------------------
41100
41101
41102MACRO-ITERATION 1:
41103 --- Inactive Energy E0 = -516.90556912 Eh
41104CI-ITERATION 0:
41105 -529.220217330 0.026910103378 ( 0.00)
41106CI-ITERATION 1:
41107 -529.225917224 0.000186455244 ( 0.00)
41108CI-ITERATION 2:
41109 -529.225958059 0.000003046598 ( 0.00)
41110CI-ITERATION 3:
41111 -529.225958704 0.000000033592 ( 0.00)
41112CI-ITERATION 4:
41113 -529.225958711 0.000000000218 ( 0.00)
41114 CI-PROBLEM SOLVED
41115 DENSITIES MADE
41116
41117 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
41118
41119BLOCK 1 MULT= 2 NROOTS= 1
41120ROOT 0: E= -529.2259587107 Eh
41121 0.97333 [ 0]: 22210000
41122 0.00897 [ 24]: 22012000
41123 0.00804 [ 70]: 21111100
41124 0.00438 [ 634]: 02210020
41125 0.00336 [ 148]: 20210200
41126
41127 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
41128
41129 E(CAS)= -529.225958711 Eh DE= 0.000000e+00
41130 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
41131 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02672 0.01552 0.00927 0.00205
41132 ||g|| = 4.518669e-04 Max(G)= 1.524805e-04 Rot=23,3
41133 --- Orbital Update [SuperCI(PT)]
41134 --- Canonicalize Internal Space
41135 --- Canonicalize External Space
41136 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000329258 Max(X)(86,24) = -0.000124752
41137 --- SFit(Active Orbitals)
41138
41139MACRO-ITERATION 2:
41140 --- Inactive Energy E0 = -516.90574526 Eh
41141CI-ITERATION 0:
41142 -529.220217457 0.026907943380 ( 0.00)
41143CI-ITERATION 1:
41144 -529.225917238 0.000186435438 ( 0.00)
41145CI-ITERATION 2:
41146 -529.225958068 0.000003046124 ( 0.00)
41147CI-ITERATION 3:
41148 -529.225958713 0.000000033586 ( 0.00)
41149CI-ITERATION 4:
41150 -529.225958720 0.000000000218 ( 0.00)
41151 CI-PROBLEM SOLVED
41152 DENSITIES MADE
41153 E(CAS)= -529.225958720 Eh DE= -9.472615e-09
41154 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
41155 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
41156 ||g|| = 1.571279e-04 Max(G)= -3.820211e-05 Rot=24,14
41157 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
41158 --- FINALIZING ORBITALS ---
41159 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
41160 --- Forming Natural Orbitals
41161 --- Canonicalize Internal Space
41162 --- Canonicalize External Space
41163
41164MACRO-ITERATION 3:
41165 --- Inactive Energy E0 = -516.90574526 Eh
41166 --- All densities will be recomputed
41167CI-ITERATION 0:
41168 -529.220217460 0.026907834595 ( 0.00)
41169CI-ITERATION 1:
41170 -529.225917235 0.000186447957 ( 0.00)
41171CI-ITERATION 2:
41172 -529.225958068 0.000003046362 ( 0.00)
41173CI-ITERATION 3:
41174 -529.225958713 0.000000033589 ( 0.00)
41175CI-ITERATION 4:
41176 -529.225958720 0.000000000218 ( 0.00)
41177 CI-PROBLEM SOLVED
41178 DENSITIES MADE
41179 E(CAS)= -529.225958720 Eh DE= -1.136868e-13
41180 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
41181 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
41182 ||g|| = 1.571280e-04 Max(G)= -3.820436e-05 Rot=24,14
41183--------------
41184CASSCF RESULTS
41185--------------
41186
41187Final CASSCF energy : -529.225958720 Eh -14400.9705 eV
41188
41189
41190---------------------------------------------
41191CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
41192---------------------------------------------
41193
41194ROOT 0: E= -529.2259587202 Eh
41195 0.97333 [ 0]: 22210000
41196 0.00897 [ 24]: 22012000
41197 0.00804 [ 70]: 21111100
41198 0.00438 [ 634]: 02210020
41199 0.00336 [ 148]: 20210200
41200
41201
41202--------------
41203DENSITY MATRIX
41204--------------
41205
41206 0 1 2 3 4 5
41207 0 1.990732 0.000000 0.000000 -0.000000 0.000000 -0.000000
41208 1 0.000000 1.982846 -0.000000 -0.000000 -0.000000 -0.000000
41209 2 0.000000 -0.000000 1.972857 0.000000 0.000000 -0.000000
41210 3 -0.000000 -0.000000 0.000000 1.000000 0.000000 0.000000
41211 4 0.000000 -0.000000 0.000000 0.000000 0.026725 -0.000000
41212 5 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.015523
41213 6 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000
41214 7 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
41215 6 7
41216 0 0.000000 -0.000000
41217 1 0.000000 -0.000000
41218 2 -0.000000 -0.000000
41219 3 -0.000000 -0.000000
41220 4 0.000000 -0.000000
41221 5 -0.000000 -0.000000
41222 6 0.009269 0.000000
41223 7 0.000000 0.002048
41224Trace of the electron density: 7.000000
41225Extracting Spin-Density from 2-RDM (MULT=2) ... done
41226
41227-------------------
41228SPIN-DENSITY MATRIX
41229-------------------
41230
41231 0 1 2 3 4 5
41232 0 0.000194 0.000004 -0.000000 -0.000007 -0.000002 -0.000238
41233 1 0.000004 -0.000003 -0.000000 -0.000001 0.000000 -0.000045
41234 2 -0.000000 -0.000000 -0.000001 -0.000000 -0.000041 -0.000000
41235 3 -0.000007 -0.000001 -0.000000 0.999613 -0.000000 0.000002
41236 4 -0.000002 0.000000 -0.000041 -0.000000 0.000001 -0.000000
41237 5 -0.000238 -0.000045 -0.000000 0.000002 -0.000000 0.000003
41238 6 -0.014808 -0.000342 0.000001 -0.000004 0.000000 0.000001
41239 7 -0.000010 0.000252 0.000001 -0.000000 -0.000000 0.000000
41240 6 7
41241 0 -0.014808 -0.000010
41242 1 -0.000342 0.000252
41243 2 0.000001 0.000001
41244 3 -0.000004 -0.000000
41245 4 0.000000 -0.000000
41246 5 0.000001 0.000000
41247 6 0.000194 -0.000001
41248 7 -0.000001 0.000000
41249Trace of the spin density: 1.000000
41250
41251-----------------
41252ENERGY COMPONENTS
41253-----------------
41254
41255One electron energy : -1017.025528709 Eh -27674.6716 eV
41256Two electron energy : 341.598593848 Eh 9295.3703 eV
41257Nuclear repulsion energy : 146.200976140 Eh 3978.3308 eV
41258 ----------------
41259 -529.225958720
41260
41261Kinetic energy : 529.180226841 Eh 14399.7260 eV
41262Potential energy : -1058.406185561 Eh -28800.6965 eV
41263Virial ratio : -2.000086420
41264 ----------------
41265 -529.225958720
41266
41267Core energy : -516.905745263 Eh -14065.7204 eV
41268
41269
41270----------------------------
41271LOEWDIN REDUCED ACTIVE MOs
41272----------------------------
41273
41274 12 13 14 15 16 17
41275 -0.67132 -0.66488 -0.51661 -0.46545 -0.33585 -0.73848
41276 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
41277 -------- -------- -------- -------- -------- --------
41278 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
41279 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
41280 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
41281 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
41282 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
41283 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
41284 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
41285 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
41286 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
41287 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
41288 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
41289 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
41290 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
41291 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
41292 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
41293
41294 18 19 20 21 22 23
41295 -1.04766 -0.61309 -0.18103 0.52664 1.06265 0.80331
41296 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927
41297 -------- -------- -------- -------- -------- --------
41298 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
41299 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
41300 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
41301 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
41302 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
41303 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
41304 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
41305 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
41306 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
41307 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
41308 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
41309 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
41310 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
41311 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
41312 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
41313 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
41314 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
41315
41316 24 25 26 27 28 29
41317 1.87607 0.05995 0.15984 0.22548 0.27502 0.29593
41318 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
41319 -------- -------- -------- -------- -------- --------
41320 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
41321 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
41322 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
41323 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
41324 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
41325 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
41326 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
41327 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
41328 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
41329 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
41330 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
41331 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
41332 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
41333 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
41334 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
41335 3 P pz 0.0 18.7 0.0 0.0 0.0 11.1
41336 3 P px 0.0 0.0 7.3 18.5 15.4 0.0
41337 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
41338 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
41339 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
41340 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
41341 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
41342 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
41343 4 O dx2y2 10.5 0.0 0.1 0.0 0.0 0.0
41344 4 O dxy 33.3 0.0 0.0 0.0 0.0 0.0
41345 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
41346
41347
41348-------------------------------------------------------------
41349 Forming the transition density ... done in 0.000384 sec
41350-------------------------------------------------------------
41351
41352
41353
41354==========================================
41355CASSCF UV, CD spectra and dipole moments
41356==========================================
41357-------------------
41358ABSORPTION SPECTRUM
41359-------------------
41360
41361Center of mass = ( 0.0000, -0.0000, -0.0000)
41362Nuclear contribution to the dipole moment = -1.798512, -1.049192, 0.000035 au
41363
41364Calculating the Dipole integrals ... done
41365Transforming integrals ... done
41366Calculating the Linear Momentum integrals ... done
41367Transforming integrals ... done
41368Calculating the Angular Momentum integrals ... done
41369Transforming integrals ... done
41370
41371------------------------------------------------------------------------------
41372 DIPOLE MOMENTS
41373------------------------------------------------------------------------------
41374 Root Block TX TY TZ |T|
41375 (Debye) (Debye) (Debye) (Debye)
41376------------------------------------------------------------------------------
41377 0 0 -0.10032 -0.05683 -0.00002 0.11530
41378
41379--------------
41380CASSCF TIMINGS
41381--------------
41382
41383Total time ... 12.9 sec
41384Sum of individual times ... 12.7 sec ( 98.7%)
41385
41386Calculation of AO operators
41387 F(Core) operator ... 2.6 sec ( 19.8%)
41388 G(Act) operator ... 2.5 sec ( 19.7%)
41389 J(AO) operators ... 0.0 sec ( 0.0%)
41390Calculation of MO transformed quantities
41391 J(MO) operators ... 7.3 sec ( 57.0%)
41392 (pq|rs) integrals ... 0.0 sec ( 0.0%)
41393 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
41394Configuration interaction steps
41395 CI-setup phase ... 0.0 sec ( 0.1%)
41396 CI-solution phase ... 0.3 sec ( 2.0%)
41397 Generation of densities ... 0.0 sec ( 0.1%)
41398Orbital improvement steps
41399 Orbital gradient ... 0.0 sec ( 0.0%)
41400 O(1) converger ... 0.0 sec ( 0.0%)
41401Properties ... 0.0 sec ( 0.0%)
41402 SOC integral calculation ... 0.0 sec ( 0.0%)
41403 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
41404 SOC RMEs ... 0.0 sec ( 0.0%)
41405
41406Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
41407
41408------------------------- --------------------
41409FINAL SINGLE POINT ENERGY -529.225958720152
41410------------------------- --------------------
41411
41412
41413
41414 ************************************************************
41415 * Program running with 4 parallel MPI-processes *
41416 * working on a common directory *
41417 ************************************************************
41418------------------------------------------------------------------------------
41419 ORCA SCF GRADIENT CALCULATION
41420------------------------------------------------------------------------------
41421
41422Gradient of the Hartree-Fock SCF energy:
41423Hartree-Fock type ... CASSCF
41424Number of electrons in CAS ... 7
41425Number of orbitals in CAS ... 8
41426File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
41427Number of operators ... 1
41428Number of atoms ... 6
41429Basis set dimensions ... 159
41430Integral neglect threshold ... 1.0e-13
41431Integral primitive cutoff ... 1.0e-14
41432SHARK Integral package ... ON
41433
41434Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
41435HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
41436Two-Electron gradient (SHARK) ... done ( 6.4 sec)
41437
41438------------------
41439CARTESIAN GRADIENT
41440------------------
41441
41442 1 C : 0.000002689 0.000028708 0.000011563
41443 2 C : -0.000021469 -0.000003874 0.000007998
41444 3 C : 0.000017681 -0.000015434 -0.000008384
41445 4 P : -0.000000691 -0.000002514 -0.000007789
41446 5 O : 0.000001789 -0.000006886 -0.000003389
41447 6 - : 0.000000000 0.000000000 0.000000000
41448
41449Difference to translation invariance:
41450 : -0.0000000000 -0.0000000000 0.0000000000
41451
41452Difference to rotation invariance:
41453 : -0.0000377681 0.0000647170 -0.0000883252
41454
41455Norm of the cartesian gradient ... 0.0000474941
41456RMS gradient ... 0.0000111945
41457MAX gradient ... 0.0000287081
41458
41459-------
41460TIMINGS
41461-------
41462
41463Total SCF gradient time ... 6.511 sec
41464
41465One electron gradient .... 0.020 sec ( 0.3%)
41466Two electron gradient .... 6.396 sec ( 98.2%)
41467
41468Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
41469------------------------------------------------------------------------------
41470 ORCA GEOMETRY RELAXATION STEP
41471------------------------------------------------------------------------------
41472
41473Reading the OPT-File ....done
41474Number of atoms .... 6
41475Number of degrees of freedom .... 18
41476Current Energy .... -529.225958720 Eh
41477Current gradient norm .... 0.000047494 Eh/bohr
41478# of structures/gradients available .... 50
41479# of structures/gradients to be used .... 10
41480First structure used .... 40
41481Maximum allowed component of the step .... 0.300
41482Making redundant internal coordinates ... done
41483Evaluating the coordinates ... done
41484Calculating the B-matrix .... done
41485Evaluating the initial hessian ... done
41486Transforming the gradients ....done
41487Building the approximate hessian ....(BFGS)done
41488Eigenvalues of the approximate hessian:
41489 0.314622 0.589505 2.523131 3.221016 6.153526 7.251333
41490 8.357109 9.012119 11.447755 14.106069 28.139857 40.763386
41491 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
41492
41493computing the step ....done
41494
41495The length of the step is .... 0.000042
41496Storing new coordinates ....done
41497The predicted energy change is .... -0.000000001
41498Previously predicted energy change .... -0.000000003
41499Actually observed energy change .... -0.000000015
41500Ratio of predicted to observed change .... 5.465225510
41501
41502 .--------------------.
41503 ----------------------|Geometry convergence|-------------------------
41504 Item value Tolerance Converged
41505 ---------------------------------------------------------------------
41506 Energy change -0.0000000146 0.0000000100 NO
41507 RMS gradient 0.0000111945 0.0000080000 NO
41508 MAX gradient 0.0000287081 0.0000300000 YES
41509 RMS step 0.0000098046 0.0001000000 YES
41510 MAX step 0.0000246584 0.0002000000 YES
41511 -------------------------------------------------------------------------
41512
41513The optimization has not yet converged - more geometry cycles are needed
41514
41515
41516 *************************************************************
41517 * GEOMETRY OPTIMIZATION CYCLE 51 *
41518 *************************************************************
41519---------------------------------
41520CARTESIAN COORDINATES (ANGSTROEM)
41521---------------------------------
41522 C -1.630422 -0.950878 0.000002
41523 C -0.524220 -0.307424 0.000055
41524 C 0.565017 0.328851 0.000076
41525 P 1.969550 1.148980 -0.000049
41526 O -2.619602 -1.526712 -0.000048
41527 - 0.001400 -0.037411 -0.006525
41528
41529----------------------------
41530CARTESIAN COORDINATES (A.U.)
41531----------------------------
41532 NO LB ZA FRAG MASS X Y Z
41533 0 C 6.0000 0 12.011 -3.081050 -1.796900 0.000005
41534 1 C 6.0000 0 12.011 -0.990632 -0.580947 0.000103
41535 2 C 6.0000 0 12.011 1.067727 0.621439 0.000143
41536 3 P 15.0000 0 30.974 3.721910 2.171258 -0.000092
41537 4 O 8.0000 0 15.999 -4.950330 -2.885068 -0.000090
41538 5 - 0.0000 0 0.000 0.002646 -0.070697 -0.012330
41539
41540--------------------------------
41541INTERNAL COORDINATES (ANGSTROEM)
41542--------------------------------
41543 C 0 0 0 0.000000000000 0.00000000 0.00000000
41544 C 1 0 0 1.279732772139 0.00000000 0.00000000
41545 C 2 1 0 1.261460512415 179.89440567 0.00000000
41546 P 3 2 1 1.626445852730 179.98872270 209.02912171
41547 O 1 2 3 1.144579171883 179.98058552 178.77173203
41548 - 2 1 5 0.590953975852 176.93644488 11.59243837
41549
41550---------------------------
41551INTERNAL COORDINATES (A.U.)
41552---------------------------
41553 C 0 0 0 0.000000000000 0.00000000 0.00000000
41554 C 1 0 0 2.418344463946 0.00000000 0.00000000
41555 C 2 1 0 2.383814897221 179.89440567 0.00000000
41556 P 3 2 1 3.073537233312 179.98872270 209.02912171
41557 O 1 2 3 2.162941173450 179.98058552 178.77173203
41558 - 2 1 5 1.116741172112 176.93644488 11.59243837
41559
41560
41561
41562 ************************************************************
41563 * Program running with 4 parallel MPI-processes *
41564 * working on a common directory *
41565 ************************************************************
41566------------------------------------------------------------------------------
41567 ___
41568 / \ - P O W E R E D B Y -
41569 / \
41570 | | | _ _ __ _____ __ __
41571 | | | | | | | / \ | _ \ | | / |
41572 \ \/ | | | | / \ | | | | | | / /
41573 / \ \ | |__| | / /\ \ | |_| | | |/ /
41574 | | | | __ | / /__\ \ | / | \
41575 | | | | | | | | __ | | \ | |\ \
41576 \ / | | | | | | | | | |\ \ | | \ \
41577 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
41578
41579 - O R C A' S B I G F R I E N D -
41580 &
41581 - I N T E G R A L F E E D E R -
41582
41583 v1 FN, 2020, v2 2021
41584------------------------------------------------------------------------------
41585
41586
41587Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
41588----------------------
41589SHARK INTEGRAL PACKAGE
41590----------------------
41591
41592Number of atoms ... 6
41593Number of basis functions ... 208
41594Number of shells ... 92
41595Maximum angular momentum ... 3
41596Integral batch strategy ... SHARK/LIBINT Hybrid
41597RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
41598Printlevel ... 1
41599Contraction scheme used ... PARTIAL GENERAL contraction
41600Coulomb Range Separation ... NOT USED
41601Exchange Range Separation ... NOT USED
41602Finite Nucleus Model ... NOT USED
41603Auxiliary Coulomb fitting basis ... NOT available
41604Auxiliary J/K fitting basis ... NOT available
41605Auxiliary Correlation fitting basis ... NOT available
41606Auxiliary 'external' fitting basis ... NOT available
41607Integral threshold ... 1.000000e-13
41608Primitive cut-off ... 1.000000e-14
41609Primitive pair pre-selection threshold ... 1.000000e-14
41610
41611Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
41612Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
41613Organizing shell pair data ... done ( 0.0 sec)
41614Shell pair information
41615Total number of shell pairs ... 4278
41616Shell pairs after pre-screening ... 3158
41617Total number of primitive shell pairs ... 5062
41618Primitive shell pairs kept ... 3651
41619 la=0 lb=0: 888 shell pairs
41620 la=1 lb=0: 893 shell pairs
41621 la=1 lb=1: 207 shell pairs
41622 la=2 lb=0: 507 shell pairs
41623 la=2 lb=1: 207 shell pairs
41624 la=2 lb=2: 62 shell pairs
41625 la=3 lb=0: 233 shell pairs
41626 la=3 lb=1: 93 shell pairs
41627 la=3 lb=2: 53 shell pairs
41628 la=3 lb=3: 15 shell pairs
41629
41630Calculating one electron integrals ... done ( 0.0 sec)
41631Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.200725351813 Eh
41632
41633SHARK setup successfully completed in 0.2 seconds
41634
41635Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
41636
41637
41638 ************************************************************
41639 * Program running with 4 parallel MPI-processes *
41640 * working on a common directory *
41641 ************************************************************
41642
41643Diagonalization of the overlap matrix:
41644Smallest eigenvalue ... 1.783e-05
41645Time for diagonalization ... 0.004 sec
41646Threshold for overlap eigenvalues ... 1.000e-08
41647Number of eigenvalues below threshold ... 0
41648Time for construction of square roots ... 0.002 sec
41649Total time needed ... 0.006 sec
41650
41651
41652
41653 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
41654
41655
41656
41657 ************************************************************
41658 * Program running with 4 parallel MPI-processes *
41659 * working on a common directory *
41660 ************************************************************
41661-------------------------------------------------------------------------------
41662 ORCA-CASSCF
41663-------------------------------------------------------------------------------
41664
41665Setting up the integral package ... done
41666Building the CAS space ... done (1016 configurations for Mult=2)
41667----------------
41668GENERAL CI SETUP
41669----------------
41670
41671Checking configurations ... done
41672Determining NSOMO,NDOMO and NVMO ... done
41673Building up the tree ... done
41674Building N-1 electron tree ... done
41675Building RI configuration space ... done
41676Analyzing the RI configuration space ... done
41677Determining NDOMO,NSOMO,NVMO for RI space ... done
41678Determination of address arrays ... done
41679Looking for max. no of open shells ... done
41680Setting up coupling coefficient container ... Memory for address arrays ... done
41681Make address arrays ... done
41682Memory for buffers ... done
41683Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
41684Trivial cases - DOMO's ... done ( 0.0 MB)
41685Number of open shells ... 1
41686domo->virtual excitations ... done ( 0.0 MB)
41687domo->somo excitations ... done ( 0.0 MB)
41688somo->virtual excitations ... done ( 0.0 MB)
41689somo->somo excitations ... done ( 0.0 MB)
41690Number of open shells ... 3
41691domo->virtual excitations ... done ( 0.0 MB)
41692domo->somo excitations ... done ( 0.0 MB)
41693somo->virtual excitations ... done ( 0.0 MB)
41694somo->somo excitations ... done ( 0.0 MB)
41695Number of open shells ... 5
41696domo->virtual excitations ... done ( 0.0 MB)
41697domo->somo excitations ... done ( 0.0 MB)
41698somo->virtual excitations ... done ( 0.0 MB)
41699somo->somo excitations ... done ( 0.0 MB)
41700Number of open shells ... 7
41701domo->virtual excitations ... done ( 0.1 MB)
41702domo->somo excitations ... done ( 0.1 MB)
41703somo->virtual excitations ... done ( 0.1 MB)
41704somo->somo excitations ... done ( 0.1 MB)
41705Coupling container construction done
41706done
41707Now recording sub-block dimensions ... done
41708Memory used for TGeneralCI arrays = 0.7 MB
41709 Original space = 0.0
41710 RI space = 0.0
41711 Address arrays = 0.1
41712 Coupling coeffs = 0.5
41713Multiplicity ... 2
41714# of electrons ... 7
41715# of orbitals ... 8
41716# of roots requested ... 1
41717Configuration space:
41718# of configurations ... 1016
41719# of CSF's ... 2352
41720# of rejected configurations ... 0
41721Min. # of SOMOs ... 1
41722Max. # of SOMOs ... 7
41723Max. # of DOMOs ... 3
41724Max. # of VMOs ... 4
41725RI Configuration space:
41726# of configurations ... 1016
41727# of CSF's ... 2352
41728# of rejected configurations ... 0
41729Min. # of SOMOs ... 0
41730Max. # of SOMOs ... 7
41731Max. # of DOMOs ... 3
41732Max. # of VMOs ... 4
41733(N-1) Electron Configuration space:
41734# of configurations ... 784
41735CSF dimensions:
41736 1 SOMOs give 1 CSFs
41737 3 SOMOs give 2 CSFs
41738 5 SOMOs give 5 CSFs
41739 7 SOMOs give 14 CSFs
41740
41741
41742SYSTEM-SPECIFIC SETTINGS:
41743Number of active electrons ... 7
41744Number of active orbitals ... 8
41745Total number of electrons ... 41
41746Total number of orbitals ... 159
41747
41748Determined orbital ranges:
41749 Internal 0 - 16 ( 17 orbitals)
41750 Active 17 - 24 ( 8 orbitals)
41751 External 25 - 158 ( 134 orbitals)
41752Number of rotation parameters ... 3486
41753
41754CI-STEP:
41755CI strategy ... General CI
41756Number of multiplicity blocks ... 1
41757BLOCK 1 WEIGHT= 1.0000
41758 Multiplicity ... 2
41759 #(Configurations) ... 1016
41760 #(CSFs) ... 2352
41761 #(Roots) ... 1
41762 ROOT=0 WEIGHT= 1.000000
41763
41764 PrintLevel ... 1
41765 N(GuessMat) ... 512
41766 MaxDim(CI) ... 10
41767 MaxIter(CI) ... 64
41768 Energy Tolerance CI ... 1.00e-08
41769 Residual Tolerance CI ... 1.00e-08
41770 Shift(CI) ... 1.00e-04
41771
41772INTEGRAL-TRANSFORMATION-STEP:
41773 Algorithm ... EXACT
41774
41775ORBITAL-IMPROVEMENT-STEP:
41776 Algorithm ... SuperCI(PT)
41777 Default Parametrization ... CAYLEY
41778 Act-Act rotations ... depends on algorithm used
41779
41780 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
41781 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
41782
41783 MaxRot ... 2.00e-01
41784 Max. no of vectors (DIIS) ... 15
41785 DThresh (cut-off) metric ... 1.00e-06
41786 Switch step at gradient ... 3.00e-02
41787 Switch step at iteration ... 50
41788 Switch step to ... SuperCI(PT)
41789
41790SCF-SETTINGS:
41791 Incremental ... on
41792 RIJCOSX approximation ... off
41793 RI-JK approximation ... off
41794 AO integral handling ... DIRECT
41795 Integral Neglect Thresh ... 1.00e-13
41796 Primitive cutoff TCut ... 1.00e-14
41797 Energy convergence tolerance ... 1.00e-07
41798 Orbital gradient convergence ... 1.00e-05
41799 Max. number of iterations ... 75
41800
41801
41802FINAL ORBITALS:
41803 Active Orbitals ... natural
41804 Internal Orbitals ... canonical
41805 External Orbitals ... canonical
41806
41807------------------
41808CAS-SCF ITERATIONS
41809------------------
41810
41811
41812MACRO-ITERATION 1:
41813 --- Inactive Energy E0 = -516.90575374 Eh
41814CI-ITERATION 0:
41815 -529.220217477 0.026907682315 ( 0.00)
41816CI-ITERATION 1:
41817 -529.225917232 0.000186449389 ( 0.00)
41818CI-ITERATION 2:
41819 -529.225958066 0.000003046403 ( 0.00)
41820CI-ITERATION 3:
41821 -529.225958711 0.000000033589 ( 0.00)
41822CI-ITERATION 4:
41823 -529.225958718 0.000000000218 ( 0.00)
41824 CI-PROBLEM SOLVED
41825 DENSITIES MADE
41826
41827 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
41828
41829BLOCK 1 MULT= 2 NROOTS= 1
41830ROOT 0: E= -529.2259587178 Eh
41831 0.97333 [ 0]: 22210000
41832 0.00897 [ 24]: 22012000
41833 0.00804 [ 70]: 21111100
41834 0.00438 [ 634]: 02210020
41835 0.00336 [ 148]: 20210200
41836
41837 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
41838
41839 E(CAS)= -529.225958718 Eh DE= 0.000000e+00
41840 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
41841 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
41842 ||g|| = 3.860534e-04 Max(G)= -2.050039e-04 Rot=21,1
41843 --- Orbital Update [SuperCI(PT)]
41844 --- Canonicalize Internal Space
41845 --- Canonicalize External Space
41846 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000302122 Max(X)(86,24) = 0.000117744
41847 --- SFit(Active Orbitals)
41848
41849MACRO-ITERATION 2:
41850 --- Inactive Energy E0 = -516.90587945 Eh
41851CI-ITERATION 0:
41852 -529.220217557 0.026906100429 ( 0.00)
41853CI-ITERATION 1:
41854 -529.225917243 0.000186433583 ( 0.00)
41855CI-ITERATION 2:
41856 -529.225958073 0.000003046061 ( 0.00)
41857CI-ITERATION 3:
41858 -529.225958718 0.000000033585 ( 0.00)
41859CI-ITERATION 4:
41860 -529.225958725 0.000000000218 ( 0.00)
41861 CI-PROBLEM SOLVED
41862 DENSITIES MADE
41863 E(CAS)= -529.225958725 Eh DE= -7.322456e-09
41864 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
41865 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
41866 ||g|| = 1.365594e-04 Max(G)= -6.106493e-05 Rot=24,14
41867 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
41868 --- FINALIZING ORBITALS ---
41869 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
41870 --- Forming Natural Orbitals
41871 --- Canonicalize Internal Space
41872 --- Canonicalize External Space
41873
41874MACRO-ITERATION 3:
41875 --- Inactive Energy E0 = -516.90587945 Eh
41876 --- All densities will be recomputed
41877CI-ITERATION 0:
41878 -529.220217559 0.026906010194 ( 0.00)
41879CI-ITERATION 1:
41880 -529.225917240 0.000186444165 ( 0.00)
41881CI-ITERATION 2:
41882 -529.225958073 0.000003046252 ( 0.00)
41883CI-ITERATION 3:
41884 -529.225958718 0.000000033588 ( 0.00)
41885CI-ITERATION 4:
41886 -529.225958725 0.000000000218 ( 0.00)
41887 CI-PROBLEM SOLVED
41888 DENSITIES MADE
41889 E(CAS)= -529.225958725 Eh DE= -1.477929e-12
41890 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
41891 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
41892 ||g|| = 1.365594e-04 Max(G)= -6.106599e-05 Rot=24,14
41893--------------
41894CASSCF RESULTS
41895--------------
41896
41897Final CASSCF energy : -529.225958725 Eh -14400.9705 eV
41898
41899
41900---------------------------------------------
41901CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
41902---------------------------------------------
41903
41904ROOT 0: E= -529.2259587252 Eh
41905 0.97333 [ 0]: 22210000
41906 0.00897 [ 24]: 22012000
41907 0.00804 [ 70]: 21111100
41908 0.00438 [ 634]: 02210020
41909 0.00336 [ 148]: 20210200
41910
41911
41912--------------
41913DENSITY MATRIX
41914--------------
41915
41916 0 1 2 3 4 5
41917 0 1.990731 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
41918 1 -0.000000 1.982846 0.000000 0.000000 -0.000000 -0.000000
41919 2 0.000000 0.000000 1.972857 0.000000 -0.000000 -0.000000
41920 3 -0.000000 0.000000 0.000000 1.000000 -0.000000 -0.000000
41921 4 -0.000000 -0.000000 -0.000000 -0.000000 0.026725 -0.000000
41922 5 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.015523
41923 6 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
41924 7 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
41925 6 7
41926 0 -0.000000 -0.000000
41927 1 0.000000 -0.000000
41928 2 -0.000000 0.000000
41929 3 -0.000000 0.000000
41930 4 -0.000000 -0.000000
41931 5 0.000000 -0.000000
41932 6 0.009269 -0.000000
41933 7 -0.000000 0.002048
41934Trace of the electron density: 7.000000
41935Extracting Spin-Density from 2-RDM (MULT=2) ... done
41936
41937-------------------
41938SPIN-DENSITY MATRIX
41939-------------------
41940
41941 0 1 2 3 4 5
41942 0 0.000194 -0.000004 -0.000000 -0.000008 0.000002 0.000238
41943 1 -0.000004 -0.000003 0.000000 0.000001 0.000000 -0.000045
41944 2 -0.000000 0.000000 -0.000001 -0.000000 0.000041 0.000000
41945 3 -0.000008 0.000001 -0.000000 0.999613 0.000000 -0.000002
41946 4 0.000002 0.000000 0.000041 0.000000 0.000001 0.000000
41947 5 0.000238 -0.000045 0.000000 -0.000002 0.000000 0.000003
41948 6 -0.014808 0.000342 0.000001 -0.000004 -0.000000 -0.000001
41949 7 0.000010 0.000252 -0.000001 0.000000 -0.000000 0.000000
41950 6 7
41951 0 -0.014808 0.000010
41952 1 0.000342 0.000252
41953 2 0.000001 -0.000001
41954 3 -0.000004 0.000000
41955 4 -0.000000 -0.000000
41956 5 -0.000001 0.000000
41957 6 0.000194 0.000001
41958 7 0.000001 0.000000
41959Trace of the spin density: 1.000000
41960
41961-----------------
41962ENERGY COMPONENTS
41963-----------------
41964
41965One electron energy : -1017.025009405 Eh -27674.6575 eV
41966Two electron energy : 341.598325328 Eh 9295.3630 eV
41967Nuclear repulsion energy : 146.200725352 Eh 3978.3240 eV
41968 ----------------
41969 -529.225958725
41970
41971Kinetic energy : 529.180196521 Eh 14399.7252 eV
41972Potential energy : -1058.406155246 Eh -28800.6957 eV
41973Virial ratio : -2.000086478
41974 ----------------
41975 -529.225958725
41976
41977Core energy : -516.905879454 Eh -14065.7241 eV
41978
41979
41980----------------------------
41981LOEWDIN REDUCED ACTIVE MOs
41982----------------------------
41983
41984 12 13 14 15 16 17
41985 -0.67133 -0.66488 -0.51660 -0.46545 -0.33585 -0.73848
41986 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
41987 -------- -------- -------- -------- -------- --------
41988 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
41989 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
41990 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
41991 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
41992 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
41993 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
41994 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
41995 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
41996 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
41997 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
41998 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
41999 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
42000 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
42001 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
42002 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
42003
42004 18 19 20 21 22 23
42005 -1.04760 -0.61309 -0.18103 0.52663 1.06265 0.80329
42006 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927
42007 -------- -------- -------- -------- -------- --------
42008 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
42009 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
42010 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
42011 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
42012 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
42013 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
42014 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
42015 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
42016 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
42017 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
42018 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
42019 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
42020 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
42021 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
42022 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
42023 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
42024 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
42025
42026 24 25 26 27 28 29
42027 1.87598 0.05995 0.15984 0.22548 0.27502 0.29593
42028 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
42029 -------- -------- -------- -------- -------- --------
42030 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
42031 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
42032 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
42033 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
42034 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
42035 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
42036 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
42037 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
42038 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
42039 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
42040 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
42041 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
42042 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
42043 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
42044 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
42045 3 P pz 0.0 18.7 0.0 0.0 0.0 11.1
42046 3 P px 0.0 0.0 7.3 18.5 15.4 0.0
42047 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
42048 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
42049 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
42050 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
42051 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
42052 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
42053 4 O dx2y2 10.5 0.0 0.1 0.0 0.0 0.0
42054 4 O dxy 33.3 0.0 0.0 0.0 0.0 0.0
42055 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
42056
42057
42058-------------------------------------------------------------
42059 Forming the transition density ... done in 0.000416 sec
42060-------------------------------------------------------------
42061
42062
42063
42064==========================================
42065CASSCF UV, CD spectra and dipole moments
42066==========================================
42067-------------------
42068ABSORPTION SPECTRUM
42069-------------------
42070
42071Center of mass = ( 0.0000, -0.0000, -0.0000)
42072Nuclear contribution to the dipole moment = -1.798514, -1.049196, 0.000036 au
42073
42074Calculating the Dipole integrals ... done
42075Transforming integrals ... done
42076Calculating the Linear Momentum integrals ... done
42077Transforming integrals ... done
42078Calculating the Angular Momentum integrals ... done
42079Transforming integrals ... done
42080
42081------------------------------------------------------------------------------
42082 DIPOLE MOMENTS
42083------------------------------------------------------------------------------
42084 Root Block TX TY TZ |T|
42085 (Debye) (Debye) (Debye) (Debye)
42086------------------------------------------------------------------------------
42087 0 0 -0.10013 -0.05677 -0.00005 0.11510
42088
42089--------------
42090CASSCF TIMINGS
42091--------------
42092
42093Total time ... 12.9 sec
42094Sum of individual times ... 12.7 sec ( 98.7%)
42095
42096Calculation of AO operators
42097 F(Core) operator ... 2.6 sec ( 19.9%)
42098 G(Act) operator ... 2.5 sec ( 19.7%)
42099 J(AO) operators ... 0.0 sec ( 0.0%)
42100Calculation of MO transformed quantities
42101 J(MO) operators ... 7.3 sec ( 56.8%)
42102 (pq|rs) integrals ... 0.0 sec ( 0.0%)
42103 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
42104Configuration interaction steps
42105 CI-setup phase ... 0.0 sec ( 0.1%)
42106 CI-solution phase ... 0.3 sec ( 2.0%)
42107 Generation of densities ... 0.0 sec ( 0.1%)
42108Orbital improvement steps
42109 Orbital gradient ... 0.0 sec ( 0.0%)
42110 O(1) converger ... 0.0 sec ( 0.0%)
42111Properties ... 0.0 sec ( 0.0%)
42112 SOC integral calculation ... 0.0 sec ( 0.0%)
42113 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
42114 SOC RMEs ... 0.0 sec ( 0.0%)
42115
42116Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
42117
42118------------------------- --------------------
42119FINAL SINGLE POINT ENERGY -529.225958725158
42120------------------------- --------------------
42121
42122
42123
42124 ************************************************************
42125 * Program running with 4 parallel MPI-processes *
42126 * working on a common directory *
42127 ************************************************************
42128------------------------------------------------------------------------------
42129 ORCA SCF GRADIENT CALCULATION
42130------------------------------------------------------------------------------
42131
42132Gradient of the Hartree-Fock SCF energy:
42133Hartree-Fock type ... CASSCF
42134Number of electrons in CAS ... 7
42135Number of orbitals in CAS ... 8
42136File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
42137Number of operators ... 1
42138Number of atoms ... 6
42139Basis set dimensions ... 159
42140Integral neglect threshold ... 1.0e-13
42141Integral primitive cutoff ... 1.0e-14
42142SHARK Integral package ... ON
42143
42144Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
42145HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
42146Two-Electron gradient (SHARK) ... done ( 6.4 sec)
42147
42148------------------
42149CARTESIAN GRADIENT
42150------------------
42151
42152 1 C : -0.000018600 0.000002248 0.000000417
42153 2 C : -0.000010132 0.000028868 0.000002250
42154 3 C : 0.000025589 -0.000027212 0.000004358
42155 4 P : 0.000003931 -0.000002915 -0.000007500
42156 5 O : -0.000000788 -0.000000988 0.000000475
42157 6 - : 0.000000000 0.000000000 0.000000000
42158
42159Difference to translation invariance:
42160 : -0.0000000000 0.0000000000 -0.0000000000
42161
42162Difference to rotation invariance:
42163 : -0.0000170019 0.0000291275 -0.0001365557
42164
42165Norm of the cartesian gradient ... 0.0000528070
42166RMS gradient ... 0.0000124467
42167MAX gradient ... 0.0000288679
42168
42169-------
42170TIMINGS
42171-------
42172
42173Total SCF gradient time ... 6.510 sec
42174
42175One electron gradient .... 0.020 sec ( 0.3%)
42176Two electron gradient .... 6.390 sec ( 98.2%)
42177
42178Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
42179------------------------------------------------------------------------------
42180 ORCA GEOMETRY RELAXATION STEP
42181------------------------------------------------------------------------------
42182
42183Reading the OPT-File ....done
42184Number of atoms .... 6
42185Number of degrees of freedom .... 18
42186Current Energy .... -529.225958725 Eh
42187Current gradient norm .... 0.000052807 Eh/bohr
42188# of structures/gradients available .... 51
42189# of structures/gradients to be used .... 10
42190First structure used .... 41
42191Maximum allowed component of the step .... 0.300
42192Making redundant internal coordinates ... done
42193Evaluating the coordinates ... done
42194Calculating the B-matrix .... done
42195Evaluating the initial hessian ... done
42196Transforming the gradients ....done
42197Building the approximate hessian ....(BFGS)done
42198Eigenvalues of the approximate hessian:
42199 0.198429 0.647446 2.252419 2.794131 5.844047 7.871365
42200 8.685373 10.317283 12.690872 14.695597 27.419483 29.188805
42201 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
42202
42203computing the step ....done
42204
42205The length of the step is .... 0.000048
42206Storing new coordinates ....done
42207The predicted energy change is .... -0.000000000
42208Previously predicted energy change .... -0.000000001
42209Actually observed energy change .... -0.000000005
42210Ratio of predicted to observed change .... 9.795533812
42211
42212 .--------------------.
42213 ----------------------|Geometry convergence|-------------------------
42214 Item value Tolerance Converged
42215 ---------------------------------------------------------------------
42216 Energy change -0.0000000050 0.0000000100 YES
42217 RMS gradient 0.0000124467 0.0000080000 NO
42218 MAX gradient 0.0000288679 0.0000300000 YES
42219 RMS step 0.0000113871 0.0001000000 YES
42220 MAX step 0.0000251076 0.0002000000 YES
42221 -------------------------------------------------------------------------
42222
42223The optimization has not yet converged - more geometry cycles are needed
42224
42225
42226 *************************************************************
42227 * GEOMETRY OPTIMIZATION CYCLE 52 *
42228 *************************************************************
42229---------------------------------
42230CARTESIAN COORDINATES (ANGSTROEM)
42231---------------------------------
42232 C -1.630416 -0.950892 -0.000001
42233 C -0.524213 -0.307433 0.000055
42234 C 0.565018 0.328851 0.000079
42235 P 1.969548 1.148986 -0.000050
42236 O -2.619610 -1.526700 -0.000046
42237 - 0.001403 -0.037416 -0.006524
42238
42239----------------------------
42240CARTESIAN COORDINATES (A.U.)
42241----------------------------
42242 NO LB ZA FRAG MASS X Y Z
42243 0 C 6.0000 0 12.011 -3.081039 -1.796925 -0.000001
42244 1 C 6.0000 0 12.011 -0.990620 -0.580963 0.000105
42245 2 C 6.0000 0 12.011 1.067729 0.621437 0.000149
42246 3 P 15.0000 0 30.974 3.721906 2.171268 -0.000094
42247 4 O 8.0000 0 15.999 -4.950346 -2.885045 -0.000088
42248 5 - 0.0000 0 0.000 0.002650 -0.070707 -0.012328
42249
42250--------------------------------
42251INTERNAL COORDINATES (ANGSTROEM)
42252--------------------------------
42253 C 0 0 0 0.000000000000 0.00000000 0.00000000
42254 C 1 0 0 1.279735439904 0.00000000 0.00000000
42255 C 2 1 0 1.261459973878 179.89416037 0.00000000
42256 P 3 2 1 1.626445753000 179.98845621 209.70035612
42257 O 1 2 3 1.144579192028 179.98225486 179.96109976
42258 - 2 1 5 0.590951912702 176.93670339 12.82611880
42259
42260---------------------------
42261INTERNAL COORDINATES (A.U.)
42262---------------------------
42263 C 0 0 0 0.000000000000 0.00000000 0.00000000
42264 C 1 0 0 2.418349505292 0.00000000 0.00000000
42265 C 2 1 0 2.383813879533 179.89416037 0.00000000
42266 P 3 2 1 3.073537044850 179.98845621 209.70035612
42267 O 1 2 3 2.162941211517 179.98225486 179.96109976
42268 - 2 1 5 1.116737273324 176.93670339 12.82611880
42269
42270
42271
42272 ************************************************************
42273 * Program running with 4 parallel MPI-processes *
42274 * working on a common directory *
42275 ************************************************************
42276------------------------------------------------------------------------------
42277 ___
42278 / \ - P O W E R E D B Y -
42279 / \
42280 | | | _ _ __ _____ __ __
42281 | | | | | | | / \ | _ \ | | / |
42282 \ \/ | | | | / \ | | | | | | / /
42283 / \ \ | |__| | / /\ \ | |_| | | |/ /
42284 | | | | __ | / /__\ \ | / | \
42285 | | | | | | | | __ | | \ | |\ \
42286 \ / | | | | | | | | | |\ \ | | \ \
42287 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
42288
42289 - O R C A' S B I G F R I E N D -
42290 &
42291 - I N T E G R A L F E E D E R -
42292
42293 v1 FN, 2020, v2 2021
42294------------------------------------------------------------------------------
42295
42296
42297Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... ok
42298----------------------
42299SHARK INTEGRAL PACKAGE
42300----------------------
42301
42302Number of atoms ... 6
42303Number of basis functions ... 208
42304Number of shells ... 92
42305Maximum angular momentum ... 3
42306Integral batch strategy ... SHARK/LIBINT Hybrid
42307RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
42308Printlevel ... 1
42309Contraction scheme used ... PARTIAL GENERAL contraction
42310Coulomb Range Separation ... NOT USED
42311Exchange Range Separation ... NOT USED
42312Finite Nucleus Model ... NOT USED
42313Auxiliary Coulomb fitting basis ... NOT available
42314Auxiliary J/K fitting basis ... NOT available
42315Auxiliary Correlation fitting basis ... NOT available
42316Auxiliary 'external' fitting basis ... NOT available
42317Integral threshold ... 1.000000e-13
42318Primitive cut-off ... 1.000000e-14
42319Primitive pair pre-selection threshold ... 1.000000e-14
42320
42321Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
42322Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
42323Organizing shell pair data ... done ( 0.0 sec)
42324Shell pair information
42325Total number of shell pairs ... 4278
42326Shell pairs after pre-screening ... 3158
42327Total number of primitive shell pairs ... 5062
42328Primitive shell pairs kept ... 3651
42329 la=0 lb=0: 888 shell pairs
42330 la=1 lb=0: 893 shell pairs
42331 la=1 lb=1: 207 shell pairs
42332 la=2 lb=0: 507 shell pairs
42333 la=2 lb=1: 207 shell pairs
42334 la=2 lb=2: 62 shell pairs
42335 la=3 lb=0: 233 shell pairs
42336 la=3 lb=1: 93 shell pairs
42337 la=3 lb=2: 53 shell pairs
42338 la=3 lb=3: 15 shell pairs
42339
42340Calculating one electron integrals ... done ( 0.0 sec)
42341Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.200673832585 Eh
42342
42343SHARK setup successfully completed in 0.2 seconds
42344
42345Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
42346
42347
42348 ************************************************************
42349 * Program running with 4 parallel MPI-processes *
42350 * working on a common directory *
42351 ************************************************************
42352
42353Diagonalization of the overlap matrix:
42354Smallest eigenvalue ... 1.783e-05
42355Time for diagonalization ... 0.003 sec
42356Threshold for overlap eigenvalues ... 1.000e-08
42357Number of eigenvalues below threshold ... 0
42358Time for construction of square roots ... 0.002 sec
42359Total time needed ... 0.004 sec
42360
42361
42362
42363 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
42364
42365
42366
42367 ************************************************************
42368 * Program running with 4 parallel MPI-processes *
42369 * working on a common directory *
42370 ************************************************************
42371-------------------------------------------------------------------------------
42372 ORCA-CASSCF
42373-------------------------------------------------------------------------------
42374
42375Setting up the integral package ... done
42376Building the CAS space ... done (1016 configurations for Mult=2)
42377----------------
42378GENERAL CI SETUP
42379----------------
42380
42381Checking configurations ... done
42382Determining NSOMO,NDOMO and NVMO ... done
42383Building up the tree ... done
42384Building N-1 electron tree ... done
42385Building RI configuration space ... done
42386Analyzing the RI configuration space ... done
42387Determining NDOMO,NSOMO,NVMO for RI space ... done
42388Determination of address arrays ... done
42389Looking for max. no of open shells ... done
42390Setting up coupling coefficient container ... Memory for address arrays ... done
42391Make address arrays ... done
42392Memory for buffers ... done
42393Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
42394Trivial cases - DOMO's ... done ( 0.0 MB)
42395Number of open shells ... 1
42396domo->virtual excitations ... done ( 0.0 MB)
42397domo->somo excitations ... done ( 0.0 MB)
42398somo->virtual excitations ... done ( 0.0 MB)
42399somo->somo excitations ... done ( 0.0 MB)
42400Number of open shells ... 3
42401domo->virtual excitations ... done ( 0.0 MB)
42402domo->somo excitations ... done ( 0.0 MB)
42403somo->virtual excitations ... done ( 0.0 MB)
42404somo->somo excitations ... done ( 0.0 MB)
42405Number of open shells ... 5
42406domo->virtual excitations ... done ( 0.0 MB)
42407domo->somo excitations ... done ( 0.0 MB)
42408somo->virtual excitations ... done ( 0.0 MB)
42409somo->somo excitations ... done ( 0.0 MB)
42410Number of open shells ... 7
42411domo->virtual excitations ... done ( 0.1 MB)
42412domo->somo excitations ... done ( 0.1 MB)
42413somo->virtual excitations ... done ( 0.1 MB)
42414somo->somo excitations ... done ( 0.1 MB)
42415Coupling container construction done
42416done
42417Now recording sub-block dimensions ... done
42418Memory used for TGeneralCI arrays = 0.7 MB
42419 Original space = 0.0
42420 RI space = 0.0
42421 Address arrays = 0.1
42422 Coupling coeffs = 0.5
42423Multiplicity ... 2
42424# of electrons ... 7
42425# of orbitals ... 8
42426# of roots requested ... 1
42427Configuration space:
42428# of configurations ... 1016
42429# of CSF's ... 2352
42430# of rejected configurations ... 0
42431Min. # of SOMOs ... 1
42432Max. # of SOMOs ... 7
42433Max. # of DOMOs ... 3
42434Max. # of VMOs ... 4
42435RI Configuration space:
42436# of configurations ... 1016
42437# of CSF's ... 2352
42438# of rejected configurations ... 0
42439Min. # of SOMOs ... 0
42440Max. # of SOMOs ... 7
42441Max. # of DOMOs ... 3
42442Max. # of VMOs ... 4
42443(N-1) Electron Configuration space:
42444# of configurations ... 784
42445CSF dimensions:
42446 1 SOMOs give 1 CSFs
42447 3 SOMOs give 2 CSFs
42448 5 SOMOs give 5 CSFs
42449 7 SOMOs give 14 CSFs
42450
42451
42452SYSTEM-SPECIFIC SETTINGS:
42453Number of active electrons ... 7
42454Number of active orbitals ... 8
42455Total number of electrons ... 41
42456Total number of orbitals ... 159
42457
42458Determined orbital ranges:
42459 Internal 0 - 16 ( 17 orbitals)
42460 Active 17 - 24 ( 8 orbitals)
42461 External 25 - 158 ( 134 orbitals)
42462Number of rotation parameters ... 3486
42463
42464CI-STEP:
42465CI strategy ... General CI
42466Number of multiplicity blocks ... 1
42467BLOCK 1 WEIGHT= 1.0000
42468 Multiplicity ... 2
42469 #(Configurations) ... 1016
42470 #(CSFs) ... 2352
42471 #(Roots) ... 1
42472 ROOT=0 WEIGHT= 1.000000
42473
42474 PrintLevel ... 1
42475 N(GuessMat) ... 512
42476 MaxDim(CI) ... 10
42477 MaxIter(CI) ... 64
42478 Energy Tolerance CI ... 1.00e-08
42479 Residual Tolerance CI ... 1.00e-08
42480 Shift(CI) ... 1.00e-04
42481
42482INTEGRAL-TRANSFORMATION-STEP:
42483 Algorithm ... EXACT
42484
42485ORBITAL-IMPROVEMENT-STEP:
42486 Algorithm ... SuperCI(PT)
42487 Default Parametrization ... CAYLEY
42488 Act-Act rotations ... depends on algorithm used
42489
42490 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
42491 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
42492
42493 MaxRot ... 2.00e-01
42494 Max. no of vectors (DIIS) ... 15
42495 DThresh (cut-off) metric ... 1.00e-06
42496 Switch step at gradient ... 3.00e-02
42497 Switch step at iteration ... 50
42498 Switch step to ... SuperCI(PT)
42499
42500SCF-SETTINGS:
42501 Incremental ... on
42502 RIJCOSX approximation ... off
42503 RI-JK approximation ... off
42504 AO integral handling ... DIRECT
42505 Integral Neglect Thresh ... 1.00e-13
42506 Primitive cutoff TCut ... 1.00e-14
42507 Energy convergence tolerance ... 1.00e-07
42508 Orbital gradient convergence ... 1.00e-05
42509 Max. number of iterations ... 75
42510
42511
42512FINAL ORBITALS:
42513 Active Orbitals ... natural
42514 Internal Orbitals ... canonical
42515 External Orbitals ... canonical
42516
42517------------------
42518CAS-SCF ITERATIONS
42519------------------
42520
42521
42522MACRO-ITERATION 1:
42523 --- Inactive Energy E0 = -516.90588106 Eh
42524CI-ITERATION 0:
42525 -529.220217565 0.026905928703 ( 0.00)
42526CI-ITERATION 1:
42527 -529.225917236 0.000186444417 ( 0.00)
42528CI-ITERATION 2:
42529 -529.225958069 0.000003046256 ( 0.00)
42530CI-ITERATION 3:
42531 -529.225958714 0.000000033588 ( 0.00)
42532CI-ITERATION 4:
42533 -529.225958721 0.000000000218 ( 0.00)
42534 CI-PROBLEM SOLVED
42535 DENSITIES MADE
42536
42537 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
42538
42539BLOCK 1 MULT= 2 NROOTS= 1
42540ROOT 0: E= -529.2259587207 Eh
42541 0.97333 [ 0]: 22210000
42542 0.00897 [ 24]: 22012000
42543 0.00804 [ 70]: 21111100
42544 0.00438 [ 634]: 02210020
42545 0.00336 [ 148]: 20210200
42546
42547 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
42548
42549 E(CAS)= -529.225958721 Eh DE= 0.000000e+00
42550 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
42551 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
42552 ||g|| = 3.823743e-04 Max(G)= 2.497819e-04 Rot=21,1
42553 --- Orbital Update [SuperCI(PT)]
42554 --- Canonicalize Internal Space
42555 --- Canonicalize External Space
42556 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000284244 Max(X)(86,24) = 0.000111702
42557 --- SFit(Active Orbitals)
42558
42559MACRO-ITERATION 2:
42560 --- Inactive Energy E0 = -516.90599060 Eh
42561CI-ITERATION 0:
42562 -529.220217636 0.026904667920 ( 0.00)
42563CI-ITERATION 1:
42564 -529.225917247 0.000186430471 ( 0.00)
42565CI-ITERATION 2:
42566 -529.225958076 0.000003045959 ( 0.00)
42567CI-ITERATION 3:
42568 -529.225958721 0.000000033584 ( 0.00)
42569CI-ITERATION 4:
42570 -529.225958728 0.000000000218 ( 0.00)
42571 CI-PROBLEM SOLVED
42572 DENSITIES MADE
42573 E(CAS)= -529.225958728 Eh DE= -7.424433e-09
42574 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
42575 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
42576 ||g|| = 1.582158e-04 Max(G)= -6.375398e-05 Rot=149,14
42577 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
42578 --- FINALIZING ORBITALS ---
42579 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
42580 --- Forming Natural Orbitals
42581 --- Canonicalize Internal Space
42582 --- Canonicalize External Space
42583
42584MACRO-ITERATION 3:
42585 --- Inactive Energy E0 = -516.90599060 Eh
42586 --- All densities will be recomputed
42587CI-ITERATION 0:
42588 -529.220217638 0.026904591029 ( 0.00)
42589CI-ITERATION 1:
42590 -529.225917244 0.000186439333 ( 0.00)
42591CI-ITERATION 2:
42592 -529.225958076 0.000003046119 ( 0.00)
42593CI-ITERATION 3:
42594 -529.225958721 0.000000033586 ( 0.00)
42595CI-ITERATION 4:
42596 -529.225958728 0.000000000218 ( 0.00)
42597 CI-PROBLEM SOLVED
42598 DENSITIES MADE
42599 E(CAS)= -529.225958728 Eh DE= -1.136868e-13
42600 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
42601 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
42602 ||g|| = 1.582158e-04 Max(G)= -6.375512e-05 Rot=149,14
42603--------------
42604CASSCF RESULTS
42605--------------
42606
42607Final CASSCF energy : -529.225958728 Eh -14400.9705 eV
42608
42609
42610---------------------------------------------
42611CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
42612---------------------------------------------
42613
42614ROOT 0: E= -529.2259587281 Eh
42615 0.97333 [ 0]: 22210000
42616 0.00897 [ 24]: 22012000
42617 0.00804 [ 70]: 21111100
42618 0.00438 [ 634]: 02210020
42619 0.00336 [ 148]: 20210200
42620
42621
42622--------------
42623DENSITY MATRIX
42624--------------
42625
42626 0 1 2 3 4 5
42627 0 1.990731 0.000000 -0.000000 0.000000 -0.000000 0.000000
42628 1 0.000000 1.982846 0.000000 0.000000 0.000000 -0.000000
42629 2 -0.000000 0.000000 1.972856 0.000000 0.000000 -0.000000
42630 3 0.000000 0.000000 0.000000 1.000000 0.000000 -0.000000
42631 4 -0.000000 0.000000 0.000000 0.000000 0.026726 0.000000
42632 5 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.015524
42633 6 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
42634 7 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000
42635 6 7
42636 0 0.000000 0.000000
42637 1 -0.000000 -0.000000
42638 2 0.000000 -0.000000
42639 3 0.000000 -0.000000
42640 4 -0.000000 0.000000
42641 5 -0.000000 -0.000000
42642 6 0.009269 0.000000
42643 7 0.000000 0.002048
42644Trace of the electron density: 7.000000
42645Extracting Spin-Density from 2-RDM (MULT=2) ... done
42646
42647-------------------
42648SPIN-DENSITY MATRIX
42649-------------------
42650
42651 0 1 2 3 4 5
42652 0 0.000194 0.000004 -0.000000 0.000008 0.000002 -0.000238
42653 1 0.000004 -0.000003 0.000000 0.000002 -0.000000 -0.000045
42654 2 -0.000000 0.000000 -0.000001 -0.000000 -0.000041 0.000000
42655 3 0.000008 0.000002 -0.000000 0.999613 -0.000000 -0.000003
42656 4 0.000002 -0.000000 -0.000041 -0.000000 0.000001 -0.000000
42657 5 -0.000238 -0.000045 0.000000 -0.000003 -0.000000 0.000003
42658 6 -0.014807 -0.000342 -0.000001 0.000004 -0.000000 0.000001
42659 7 -0.000010 0.000252 -0.000001 -0.000000 0.000000 0.000000
42660 6 7
42661 0 -0.014807 -0.000010
42662 1 -0.000342 0.000252
42663 2 -0.000001 -0.000001
42664 3 0.000004 -0.000000
42665 4 -0.000000 0.000000
42666 5 0.000001 0.000000
42667 6 0.000194 -0.000001
42668 7 -0.000001 0.000000
42669Trace of the spin density: 1.000000
42670
42671-----------------
42672ENERGY COMPONENTS
42673-----------------
42674
42675One electron energy : -1017.024918865 Eh -27674.6550 eV
42676Two electron energy : 341.598286304 Eh 9295.3619 eV
42677Nuclear repulsion energy : 146.200673833 Eh 3978.3226 eV
42678 ----------------
42679 -529.225958728
42680
42681Kinetic energy : 529.180191923 Eh 14399.7251 eV
42682Potential energy : -1058.406150651 Eh -28800.6956 eV
42683Virial ratio : -2.000086486
42684 ----------------
42685 -529.225958728
42686
42687Core energy : -516.905990601 Eh -14065.7271 eV
42688
42689
42690----------------------------
42691LOEWDIN REDUCED ACTIVE MOs
42692----------------------------
42693
42694 12 13 14 15 16 17
42695 -0.67132 -0.66488 -0.51661 -0.46545 -0.33585 -0.73848
42696 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
42697 -------- -------- -------- -------- -------- --------
42698 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
42699 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
42700 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
42701 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
42702 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
42703 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
42704 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
42705 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
42706 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
42707 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
42708 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
42709 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
42710 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
42711 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
42712 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
42713
42714 18 19 20 21 22 23
42715 -1.04756 -0.61309 -0.18103 0.52663 1.06264 0.80330
42716 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927
42717 -------- -------- -------- -------- -------- --------
42718 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
42719 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
42720 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
42721 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
42722 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
42723 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
42724 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
42725 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
42726 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
42727 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
42728 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
42729 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
42730 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
42731 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
42732 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
42733 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
42734 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
42735
42736 24 25 26 27 28 29
42737 1.87590 0.05995 0.15984 0.22547 0.27502 0.29593
42738 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
42739 -------- -------- -------- -------- -------- --------
42740 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
42741 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
42742 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
42743 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
42744 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
42745 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
42746 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
42747 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
42748 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
42749 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
42750 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
42751 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
42752 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
42753 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
42754 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
42755 3 P pz 0.0 18.7 0.0 0.0 0.0 11.1
42756 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
42757 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
42758 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
42759 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
42760 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
42761 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
42762 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
42763 4 O dx2y2 10.5 0.0 0.1 0.0 0.0 0.0
42764 4 O dxy 33.3 0.0 0.0 0.0 0.0 0.0
42765 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
42766
42767
42768-------------------------------------------------------------
42769 Forming the transition density ... done in 0.000391 sec
42770-------------------------------------------------------------
42771
42772
42773
42774==========================================
42775CASSCF UV, CD spectra and dipole moments
42776==========================================
42777-------------------
42778ABSORPTION SPECTRUM
42779-------------------
42780
42781Center of mass = ( 0.0000, -0.0000, -0.0000)
42782Nuclear contribution to the dipole moment = -1.798513, -1.049200, 0.000037 au
42783
42784Calculating the Dipole integrals ... done
42785Transforming integrals ... done
42786Calculating the Linear Momentum integrals ... done
42787Transforming integrals ... done
42788Calculating the Angular Momentum integrals ... done
42789Transforming integrals ... done
42790
42791------------------------------------------------------------------------------
42792 DIPOLE MOMENTS
42793------------------------------------------------------------------------------
42794 Root Block TX TY TZ |T|
42795 (Debye) (Debye) (Debye) (Debye)
42796------------------------------------------------------------------------------
42797 0 0 -0.10030 -0.05693 -0.00007 0.11533
42798
42799--------------
42800CASSCF TIMINGS
42801--------------
42802
42803Total time ... 12.9 sec
42804Sum of individual times ... 12.7 sec ( 98.7%)
42805
42806Calculation of AO operators
42807 F(Core) operator ... 2.5 sec ( 19.8%)
42808 G(Act) operator ... 2.5 sec ( 19.7%)
42809 J(AO) operators ... 0.0 sec ( 0.0%)
42810Calculation of MO transformed quantities
42811 J(MO) operators ... 7.4 sec ( 57.0%)
42812 (pq|rs) integrals ... 0.0 sec ( 0.0%)
42813 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
42814Configuration interaction steps
42815 CI-setup phase ... 0.0 sec ( 0.1%)
42816 CI-solution phase ... 0.3 sec ( 2.0%)
42817 Generation of densities ... 0.0 sec ( 0.1%)
42818Orbital improvement steps
42819 Orbital gradient ... 0.0 sec ( 0.0%)
42820 O(1) converger ... 0.0 sec ( 0.0%)
42821Properties ... 0.0 sec ( 0.0%)
42822 SOC integral calculation ... 0.0 sec ( 0.0%)
42823 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
42824 SOC RMEs ... 0.0 sec ( 0.0%)
42825
42826Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
42827
42828------------------------- --------------------
42829FINAL SINGLE POINT ENERGY -529.225958728109
42830------------------------- --------------------
42831
42832
42833
42834 ************************************************************
42835 * Program running with 4 parallel MPI-processes *
42836 * working on a common directory *
42837 ************************************************************
42838------------------------------------------------------------------------------
42839 ORCA SCF GRADIENT CALCULATION
42840------------------------------------------------------------------------------
42841
42842Gradient of the Hartree-Fock SCF energy:
42843Hartree-Fock type ... CASSCF
42844Number of electrons in CAS ... 7
42845Number of orbitals in CAS ... 8
42846File with 1- and 2el densities ... c3po-opt-freq-casscf-tz.casp.tmp
42847Number of operators ... 1
42848Number of atoms ... 6
42849Basis set dimensions ... 159
42850Integral neglect threshold ... 1.0e-13
42851Integral primitive cutoff ... 1.0e-14
42852SHARK Integral package ... ON
42853
42854Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
42855HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
42856Two-Electron gradient (SHARK) ... done ( 6.4 sec)
42857
42858------------------
42859CARTESIAN GRADIENT
42860------------------
42861
42862 1 C : -0.000008184 -0.000011379 -0.000005871
42863 2 C : 0.000000898 0.000020834 0.000003037
42864 3 C : 0.000004796 -0.000016635 0.000007143
42865 4 P : 0.000004080 0.000001674 -0.000007648
42866 5 O : -0.000001590 0.000005507 0.000003339
42867 6 - : 0.000000000 0.000000000 0.000000000
42868
42869Difference to translation invariance:
42870 : -0.0000000000 -0.0000000000 0.0000000000
42871
42872Difference to rotation invariance:
42873 : -0.0000130142 0.0000222886 -0.0000549762
42874
42875Norm of the cartesian gradient ... 0.0000338774
42876RMS gradient ... 0.0000079850
42877MAX gradient ... 0.0000208335
42878
42879-------
42880TIMINGS
42881-------
42882
42883Total SCF gradient time ... 6.527 sec
42884
42885One electron gradient .... 0.018 sec ( 0.3%)
42886Two electron gradient .... 6.396 sec ( 98.0%)
42887
42888Maximum memory used throughout the entire SCFGRAD-calculation: 28.2 MB
42889------------------------------------------------------------------------------
42890 ORCA GEOMETRY RELAXATION STEP
42891------------------------------------------------------------------------------
42892
42893Reading the OPT-File ....done
42894Number of atoms .... 6
42895Number of degrees of freedom .... 18
42896Current Energy .... -529.225958728 Eh
42897Current gradient norm .... 0.000033877 Eh/bohr
42898# of structures/gradients available .... 52
42899# of structures/gradients to be used .... 10
42900First structure used .... 42
42901Maximum allowed component of the step .... 0.300
42902Making redundant internal coordinates ... done
42903Evaluating the coordinates ... done
42904Calculating the B-matrix .... done
42905Evaluating the initial hessian ... done
42906Transforming the gradients ....done
42907Building the approximate hessian ....(BFGS)done
42908Eigenvalues of the approximate hessian:
42909 0.273417 0.672699 2.137335 2.287001 5.750311 7.238025
42910 8.347066 10.553993 10.931079 14.213414 28.538078 40.431870
42911 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000 1000.000000
42912
42913computing the step ....done
42914
42915The length of the step is .... 0.000015
42916Storing new coordinates ....done
42917The predicted energy change is .... -0.000000000
42918Previously predicted energy change .... -0.000000000
42919Actually observed energy change .... -0.000000003
42920Ratio of predicted to observed change .... 7.664855186
42921
42922 .--------------------.
42923 ----------------------|Geometry convergence|-------------------------
42924 Item value Tolerance Converged
42925 ---------------------------------------------------------------------
42926 Energy change -0.0000000030 0.0000000100 YES
42927 RMS gradient 0.0000079850 0.0000080000 YES
42928 MAX gradient 0.0000208335 0.0000300000 YES
42929 RMS step 0.0000034736 0.0001000000 YES
42930 MAX step 0.0000073472 0.0002000000 YES
42931 -------------------------------------------------------------------------
42932
42933 ***********************HURRAY********************
42934 *** THE OPTIMIZATION HAS CONVERGED ***
42935 *************************************************
42936
42937 *******************************************************
42938 *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
42939 *** (AFTER 52 CYCLES) ***
42940 *******************************************************
42941---------------------------------
42942CARTESIAN COORDINATES (ANGSTROEM)
42943---------------------------------
42944 C -1.630416 -0.950888 0.000000
42945 C -0.524214 -0.307431 0.000055
42946 C 0.565017 0.328853 0.000078
42947 P 1.969547 1.148983 -0.000049
42948 O -2.619607 -1.526703 -0.000047
42949 - 0.001402 -0.037414 -0.006524
42950
42951----------------------------
42952CARTESIAN COORDINATES (A.U.)
42953----------------------------
42954 NO LB ZA FRAG MASS X Y Z
42955 0 C 6.0000 0 12.011 -3.081040 -1.796918 0.000001
42956 1 C 6.0000 0 12.011 -0.990622 -0.580960 0.000104
42957 2 C 6.0000 0 12.011 1.067727 0.621442 0.000148
42958 3 P 15.0000 0 30.974 3.721905 2.171263 -0.000093
42959 4 O 8.0000 0 15.999 -4.950340 -2.885050 -0.000089
42960 5 - 0.0000 0 0.000 0.002650 -0.070703 -0.012329
42961
42962--------------------------------
42963INTERNAL COORDINATES (ANGSTROEM)
42964--------------------------------
42965 C 0 0 0 0.000000000000 0.00000000 0.00000000
42966 C 1 0 0 1.279734253512 0.00000000 0.00000000
42967 C 2 1 0 1.261460192141 179.89405830 0.00000000
42968 P 3 2 1 1.626443499681 179.98830266 209.04165402
42969 O 1 2 3 1.144579252907 179.98178144 179.50472233
42970 - 2 1 5 0.590952531556 176.93679210 12.33197253
42971
42972---------------------------
42973INTERNAL COORDINATES (A.U.)
42974---------------------------
42975 C 0 0 0 0.000000000000 0.00000000 0.00000000
42976 C 1 0 0 2.418347263336 0.00000000 0.00000000
42977 C 2 1 0 2.383814291990 179.89405830 0.00000000
42978 P 3 2 1 3.073532786694 179.98830266 209.04165402
42979 O 1 2 3 2.162941326562 179.98178144 179.50472233
42980 - 2 1 5 1.116738442788 176.93679210 12.33197253
42981
42982---------------------
42983BASIS SET INFORMATION
42984---------------------
42985There are 4 groups of distinct atoms
42986
42987 Group 1 Type C : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1}
42988 Group 2 Type P : 41s16p3d1f contracted to 5s4p3d1f pattern {13131311/7711/111/1}
42989 Group 3 Type O : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1}
42990 Group 4 Type - : contracted to pattern {}
42991
42992Atom 0C basis set group => 1
42993Atom 1C basis set group => 1
42994Atom 2C basis set group => 1
42995Atom 3P basis set group => 2
42996Atom 4O basis set group => 3
42997Atom 5- basis set group => 4
42998
42999-------------------------
43000BASIS SET IN INPUT FORMAT
43001-------------------------
43002
43003 # Basis set for element : C
43004 NewGTO C
43005 S 8
43006 1 8236.0000000000 0.0005424302
43007 2 1235.0000000000 0.0041964279
43008 3 280.8000000000 0.0215409141
43009 4 79.2700000000 0.0836149496
43010 5 25.5900000000 0.2398716189
43011 6 8.9970000000 0.4437518201
43012 7 3.3190000000 0.3535796965
43013 8 0.3643000000 -0.0091763661
43014 S 8
43015 1 8236.0000000000 -0.0001963922
43016 2 1235.0000000000 -0.0015259503
43017 3 280.8000000000 -0.0078904490
43018 4 79.2700000000 -0.0315148705
43019 5 25.5900000000 -0.0969100083
43020 6 8.9970000000 -0.2205415263
43021 7 3.3190000000 -0.2960691129
43022 8 0.3643000000 1.0405034329
43023 S 1
43024 1 0.9059000000 1.0000000000
43025 S 1
43026 1 0.1285000000 1.0000000000
43027 P 3
43028 1 18.7100000000 0.0394263872
43029 2 4.1330000000 0.2440889849
43030 3 1.2000000000 0.8154920089
43031 P 1
43032 1 0.3827000000 1.0000000000
43033 P 1
43034 1 0.1209000000 1.0000000000
43035 D 1
43036 1 1.0970000000 1.0000000000
43037 D 1
43038 1 0.3180000000 1.0000000000
43039 F 1
43040 1 0.7610000000 1.0000000000
43041 end;
43042
43043 # Basis set for element : O
43044 NewGTO O
43045 S 8
43046 1 15330.0000000000 0.0005201983
43047 2 2299.0000000000 0.0040233448
43048 3 522.4000000000 0.0207290833
43049 4 147.3000000000 0.0810823271
43050 5 47.5500000000 0.2362263521
43051 6 16.7600000000 0.4435182094
43052 7 6.2070000000 0.3586705887
43053 8 0.6882000000 -0.0083497972
43054 S 8
43055 1 15330.0000000000 -0.0001972360
43056 2 2299.0000000000 -0.0015350107
43057 3 522.4000000000 -0.0079511839
43058 4 147.3000000000 -0.0321134529
43059 5 47.5500000000 -0.1002696430
43060 6 16.7600000000 -0.2340471118
43061 7 6.2070000000 -0.3014109278
43062 8 0.6882000000 1.0349196495
43063 S 1
43064 1 1.7520000000 1.0000000000
43065 S 1
43066 1 0.2384000000 1.0000000000
43067 P 3
43068 1 34.4600000000 0.0411634896
43069 2 7.7490000000 0.2577628359
43070 3 2.2800000000 0.8024192744
43071 P 1
43072 1 0.7156000000 1.0000000000
43073 P 1
43074 1 0.2140000000 1.0000000000
43075 D 1
43076 1 2.3140000000 1.0000000000
43077 D 1
43078 1 0.6450000000 1.0000000000
43079 F 1
43080 1 1.4280000000 1.0000000000
43081 end;
43082
43083 # Basis set for element : P
43084 NewGTO P
43085 S 13
43086 1 312400.0000000000 0.0000576896
43087 2 46800.0000000000 0.0004482466
43088 3 10650.0000000000 0.0023491311
43089 4 3018.0000000000 0.0097815718
43090 5 986.8000000000 0.0341429365
43091 6 357.4000000000 0.1001929560
43092 7 139.6000000000 0.2343461686
43093 8 57.6300000000 0.3823918499
43094 9 24.6000000000 0.3180529418
43095 10 10.1200000000 0.0707709991
43096 11 4.2830000000 -0.0018177896
43097 12 1.8050000000 0.0021615617
43098 13 0.2782000000 0.0004322494
43099 S 13
43100 1 312400.0000000000 -0.0000163802
43101 2 46800.0000000000 -0.0001272335
43102 3 10650.0000000000 -0.0006686252
43103 4 3018.0000000000 -0.0027953037
43104 5 986.8000000000 -0.0099282274
43105 6 357.4000000000 -0.0302445665
43106 7 139.6000000000 -0.0778847053
43107 8 57.6300000000 -0.1567245715
43108 9 24.6000000000 -0.1980427537
43109 10 10.1200000000 0.0379712515
43110 11 4.2830000000 0.5527515441
43111 12 1.8050000000 0.5426114525
43112 13 0.2782000000 -0.0096759429
43113 S 13
43114 1 312400.0000000000 0.0000068657
43115 2 46800.0000000000 0.0000532820
43116 3 10650.0000000000 0.0002804210
43117 4 3018.0000000000 0.0011707898
43118 5 986.8000000000 0.0041735911
43119 6 357.4000000000 0.0127204967
43120 7 139.6000000000 0.0331527664
43121 8 57.6300000000 0.0676712468
43122 9 24.6000000000 0.0898310189
43123 10 10.1200000000 -0.0203052324
43124 11 4.2830000000 -0.3132804090
43125 12 1.8050000000 -0.5636879055
43126 13 0.2782000000 1.1174940737
43127 S 1
43128 1 0.6158000000 1.0000000000
43129 S 1
43130 1 0.1055000000 1.0000000000
43131 P 7
43132 1 504.9000000000 0.0024336604
43133 2 119.4000000000 0.0193055595
43134 3 37.9600000000 0.0884731069
43135 4 13.9500000000 0.2547019811
43136 5 5.4570000000 0.4401992427
43137 6 2.1770000000 0.3836320063
43138 7 0.2877000000 -0.0039463371
43139 P 7
43140 1 504.9000000000 -0.0009542989
43141 2 119.4000000000 -0.0076640257
43142 3 37.9600000000 -0.0354659253
43143 4 13.9500000000 -0.1061647164
43144 5 5.4570000000 -0.1872105860
43145 6 2.1770000000 -0.1814958198
43146 7 0.2877000000 0.9916726446
43147 P 1
43148 1 0.8010000000 1.0000000000
43149 P 1
43150 1 0.0971400000 1.0000000000
43151 D 1
43152 1 3.1200000000 1.0000000000
43153 D 1
43154 1 0.6480000000 1.0000000000
43155 D 1
43156 1 0.2180000000 1.0000000000
43157 F 1
43158 1 0.4520000000 1.0000000000
43159 end;
43160
43161
43162
43163 ************************************************************
43164 * Program running with 4 parallel MPI-processes *
43165 * working on a common directory *
43166 ************************************************************
43167------------------------------------------------------------------------------
43168 ORCA GTO INTEGRAL CALCULATION
43169------------------------------------------------------------------------------
43170------------------------------------------------------------------------------
43171 ___
43172 / \ - P O W E R E D B Y -
43173 / \
43174 | | | _ _ __ _____ __ __
43175 | | | | | | | / \ | _ \ | | / |
43176 \ \/ | | | | / \ | | | | | | / /
43177 / \ \ | |__| | / /\ \ | |_| | | |/ /
43178 | | | | __ | / /__\ \ | / | \
43179 | | | | | | | | __ | | \ | |\ \
43180 \ / | | | | | | | | | |\ \ | | \ \
43181 \___/ |_| |_| |__| |__| |_| \__\ |__| \__/
43182
43183 - O R C A' S B I G F R I E N D -
43184 &
43185 - I N T E G R A L F E E D E R -
43186
43187 v1 FN, 2020, v2 2021
43188------------------------------------------------------------------------------
43189
43190
43191Reading SHARK input file c3po-opt-freq-casscf-tz.SHARKINP.tmp ... SHARK General Contraction Test: (Partially) Generally contracted basis detected
43192 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
43193 -> Initialize Partial General Contraction ... ok
43194 -> Checking for pre-screening matrix
43195 -> Pre-screening matrix found on disk - Trying to read with NShells=92
43196 -> Passing Pre-screening matrix on to SHARK ...ok
43197 -> Leaving CheckPreScreeningMatrix
43198 -> Pre-screening check done
43199 -> done initializing partial contraction
43200SHARK Warning: The basis set dimension has changed.
43201 -> Pre-screening successfully read from disk
43202 -> Pre-screening set to shark
43203 -> Redoing Shell Pair Data ... ok
43204ok
43205----------------------
43206SHARK INTEGRAL PACKAGE
43207----------------------
43208
43209Number of atoms ... 6
43210Number of basis functions ... 208
43211Number of shells ... 92
43212Maximum angular momentum ... 3
43213Integral batch strategy ... SHARK/LIBINT Hybrid
43214RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
43215Printlevel ... 2
43216Contraction scheme used ... PARTIAL GENERAL contraction
43217Coulomb Range Separation ... NOT USED
43218Exchange Range Separation ... NOT USED
43219Finite Nucleus Model ... NOT USED
43220Auxiliary Coulomb fitting basis ... NOT available
43221Auxiliary J/K fitting basis ... NOT available
43222Auxiliary Correlation fitting basis ... NOT available
43223Auxiliary 'external' fitting basis ... NOT available
43224Integral threshold ... 1.000000e-13
43225Primitive cut-off ... 1.000000e-14
43226Primitive pair pre-selection threshold ... 1.000000e-14
43227
43228Calculating pre-screening integrals ... done ( 0.0 sec) Dimension = 92
43229Calculating pre-screening integrals (ORCA) ... done ( 0.1 sec) Dimension = 53
43230Organizing shell pair data ... done ( 0.0 sec)
43231Shell pair information
43232Total number of shell pairs ... 4278
43233Shell pairs after pre-screening ... 3158
43234Total number of primitive shell pairs ... 5062
43235Primitive shell pairs kept ... 3651
43236 la=0 lb=0: 888 shell pairs
43237 la=1 lb=0: 893 shell pairs
43238 la=1 lb=1: 207 shell pairs
43239 la=2 lb=0: 507 shell pairs
43240 la=2 lb=1: 207 shell pairs
43241 la=2 lb=2: 62 shell pairs
43242 la=3 lb=0: 233 shell pairs
43243 la=3 lb=1: 93 shell pairs
43244 la=3 lb=2: 53 shell pairs
43245 la=3 lb=3: 15 shell pairs
43246
43247Calculating one electron integrals ... done ( 0.0 sec)
43248Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 146.200761389045 Eh
43249
43250SHARK setup successfully completed in 0.2 seconds
43251
43252Maximum memory used throughout the entire GTOINT-calculation: 48.8 MB
43253
43254
43255 ************************************************************
43256 * Program running with 4 parallel MPI-processes *
43257 * working on a common directory *
43258 ************************************************************
43259-------------------------------------------------------------------------------
43260 ORCA SCF
43261-------------------------------------------------------------------------------
43262
43263------------
43264SCF SETTINGS
43265------------
43266Hamiltonian:
43267 Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
43268
43269
43270General Settings:
43271 Integral files IntName .... c3po-opt-freq-casscf-tz
43272 Hartree-Fock type HFTyp .... CASSCF
43273 Total Charge Charge .... 0
43274 Multiplicity Mult .... 2
43275 Number of Electrons NEL .... 41
43276 Basis Dimension Dim .... 159
43277 Nuclear Repulsion ENuc .... 146.2007613890 Eh
43278
43279
43280Diagonalization of the overlap matrix:
43281Smallest eigenvalue ... 1.783e-05
43282Time for diagonalization ... 0.004 sec
43283Threshold for overlap eigenvalues ... 1.000e-08
43284Number of eigenvalues below threshold ... 0
43285Time for construction of square roots ... 0.002 sec
43286Total time needed ... 0.006 sec
43287
43288SHARK General Contraction Test: (Partially) Generally contracted basis detected
43289 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
43290 -> Initialize Partial General Contraction ... ok
43291 -> Checking for pre-screening matrix
43292 -> Pre-screening matrix found on disk - Trying to read with NShells=92
43293 -> Passing Pre-screening matrix on to SHARK ...ok
43294 -> Leaving CheckPreScreeningMatrix
43295 -> Pre-screening check done
43296 -> done initializing partial contraction
43297SHARK Warning: The basis set dimension has changed.
43298 -> Pre-screening successfully read from disk
43299 -> Pre-screening set to shark
43300 -> Redoing Shell Pair Data ... ok
43301----------------------
43302SHARK INTEGRAL PACKAGE
43303----------------------
43304
43305Number of atoms ... 6
43306Number of basis functions ... 208
43307Number of shells ... 92
43308Maximum angular momentum ... 3
43309Integral batch strategy ... SHARK/LIBINT Hybrid
43310RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
43311Printlevel ... 2
43312Contraction scheme used ... PARTIAL GENERAL contraction
43313Coulomb Range Separation ... NOT USED
43314Exchange Range Separation ... NOT USED
43315Finite Nucleus Model ... NOT USED
43316Auxiliary Coulomb fitting basis ... NOT available
43317Auxiliary J/K fitting basis ... NOT available
43318Auxiliary Correlation fitting basis ... NOT available
43319Auxiliary 'external' fitting basis ... NOT available
43320Integral threshold ... 1.000000e-13
43321Primitive cut-off ... 1.000000e-14
43322Primitive pair pre-selection threshold ... 1.000000e-14
43323
43324---------------------
43325INITIAL GUESS: MOREAD
43326---------------------
43327Guess MOs are being read from file: c3po-opt-freq-casscf-tz.gbw
43328Input Geometry matches current geometry (good)
43329Input basis set matches current basis set (good)
43330MOs were renormalized
43331Gram-Schmidt orthogonalization of all MOs with pivot on actives
43332 ------------------
43333 INITIAL GUESS DONE ( 0.0 sec)
43334 ------------------
43335
43336
43337 ... the calculation is a CASSCF calculation -I'm leaving here GOOD LUCK!!!
43338
43339
43340
43341 ************************************************************
43342 * Program running with 4 parallel MPI-processes *
43343 * working on a common directory *
43344 ************************************************************
43345-------------------------------------------------------------------------------
43346 ORCA-CASSCF
43347-------------------------------------------------------------------------------
43348
43349Setting up the integral package ... SHARK General Contraction Test: (Partially) Generally contracted basis detected
43350 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
43351 -> Initialize Partial General Contraction ... ok
43352 -> Checking for pre-screening matrix
43353 -> Pre-screening matrix found on disk - Trying to read with NShells=92
43354 -> Passing Pre-screening matrix on to SHARK ...ok
43355 -> Leaving CheckPreScreeningMatrix
43356 -> Pre-screening check done
43357 -> done initializing partial contraction
43358SHARK Warning: The basis set dimension has changed.
43359 -> Pre-screening successfully read from disk
43360 -> Pre-screening set to shark
43361 -> Redoing Shell Pair Data ... ok
43362----------------------
43363SHARK INTEGRAL PACKAGE
43364----------------------
43365
43366Number of atoms ... 6
43367Number of basis functions ... 208
43368Number of shells ... 92
43369Maximum angular momentum ... 3
43370Integral batch strategy ... SHARK/LIBINT Hybrid
43371RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
43372Printlevel ... 2
43373Contraction scheme used ... PARTIAL GENERAL contraction
43374Coulomb Range Separation ... NOT USED
43375Exchange Range Separation ... NOT USED
43376Finite Nucleus Model ... NOT USED
43377Auxiliary Coulomb fitting basis ... NOT available
43378Auxiliary J/K fitting basis ... NOT available
43379Auxiliary Correlation fitting basis ... NOT available
43380Auxiliary 'external' fitting basis ... NOT available
43381Integral threshold ... 1.000000e-13
43382Primitive cut-off ... 1.000000e-14
43383Primitive pair pre-selection threshold ... 1.000000e-14
43384
43385done
43386Building the CAS space ... done (1016 configurations for Mult=2)
43387----------------
43388GENERAL CI SETUP
43389----------------
43390
43391Checking configurations ... done
43392Determining NSOMO,NDOMO and NVMO ... done
43393Building up the tree ... done
43394Building N-1 electron tree ... done
43395Building RI configuration space ... done
43396Analyzing the RI configuration space ... done
43397Determining NDOMO,NSOMO,NVMO for RI space ... done
43398Determination of address arrays ... done
43399Looking for max. no of open shells ... done
43400Setting up coupling coefficient container ... Memory for address arrays ... done
43401Make address arrays ... done
43402Memory for buffers ... done
43403Setting up spin-function prototypes ... (MAXOPEN=7) 1 3 5 7 9 done
43404Trivial cases - DOMO's ... done ( 0.0 MB)
43405Number of open shells ... 1
43406domo->virtual excitations ... done ( 0.0 MB)
43407domo->somo excitations ... done ( 0.0 MB)
43408somo->virtual excitations ... done ( 0.0 MB)
43409somo->somo excitations ... done ( 0.0 MB)
43410Number of open shells ... 3
43411domo->virtual excitations ... done ( 0.0 MB)
43412domo->somo excitations ... done ( 0.0 MB)
43413somo->virtual excitations ... done ( 0.0 MB)
43414somo->somo excitations ... done ( 0.0 MB)
43415Number of open shells ... 5
43416domo->virtual excitations ... done ( 0.0 MB)
43417domo->somo excitations ... done ( 0.0 MB)
43418somo->virtual excitations ... done ( 0.0 MB)
43419somo->somo excitations ... done ( 0.0 MB)
43420Number of open shells ... 7
43421domo->virtual excitations ... done ( 0.1 MB)
43422domo->somo excitations ... done ( 0.1 MB)
43423somo->virtual excitations ... done ( 0.1 MB)
43424somo->somo excitations ... done ( 0.1 MB)
43425Coupling container construction done
43426done
43427Now recording sub-block dimensions ... done
43428Memory used for TGeneralCI arrays = 0.7 MB
43429 Original space = 0.0
43430 RI space = 0.0
43431 Address arrays = 0.1
43432 Coupling coeffs = 0.5
43433Multiplicity ... 2
43434# of electrons ... 7
43435# of orbitals ... 8
43436# of roots requested ... 1
43437Configuration space:
43438# of configurations ... 1016
43439# of CSF's ... 2352
43440# of rejected configurations ... 0
43441Min. # of SOMOs ... 1
43442Max. # of SOMOs ... 7
43443Max. # of DOMOs ... 3
43444Max. # of VMOs ... 4
43445RI Configuration space:
43446# of configurations ... 1016
43447# of CSF's ... 2352
43448# of rejected configurations ... 0
43449Min. # of SOMOs ... 0
43450Max. # of SOMOs ... 7
43451Max. # of DOMOs ... 3
43452Max. # of VMOs ... 4
43453(N-1) Electron Configuration space:
43454# of configurations ... 784
43455CSF dimensions:
43456 1 SOMOs give 1 CSFs
43457 3 SOMOs give 2 CSFs
43458 5 SOMOs give 5 CSFs
43459 7 SOMOs give 14 CSFs
43460
43461
43462SYSTEM-SPECIFIC SETTINGS:
43463Number of active electrons ... 7
43464Number of active orbitals ... 8
43465Total number of electrons ... 41
43466Total number of orbitals ... 159
43467
43468Determined orbital ranges:
43469 Internal 0 - 16 ( 17 orbitals)
43470 Active 17 - 24 ( 8 orbitals)
43471 External 25 - 158 ( 134 orbitals)
43472Number of rotation parameters ... 3486
43473
43474CI-STEP:
43475CI strategy ... General CI
43476Number of multiplicity blocks ... 1
43477BLOCK 1 WEIGHT= 1.0000
43478 Multiplicity ... 2
43479 #(Configurations) ... 1016
43480 #(CSFs) ... 2352
43481 #(Roots) ... 1
43482 ROOT=0 WEIGHT= 1.000000
43483
43484 PrintLevel ... 1
43485 N(GuessMat) ... 512
43486 MaxDim(CI) ... 10
43487 MaxIter(CI) ... 64
43488 Energy Tolerance CI ... 1.00e-08
43489 Residual Tolerance CI ... 1.00e-08
43490 Shift(CI) ... 1.00e-04
43491
43492INTEGRAL-TRANSFORMATION-STEP:
43493 Algorithm ... EXACT
43494
43495ORBITAL-IMPROVEMENT-STEP:
43496 Algorithm ... SuperCI(PT)
43497 Default Parametrization ... CAYLEY
43498 Act-Act rotations ... depends on algorithm used
43499
43500 Note: SuperCI(PT) will ignore FreezeIE, FreezeAct and FreezeGrad. In general Default settings are encouraged.
43501 In conjunction with ShiftUp, ShiftDn or GradScaling the performance of SuperCI(PT) is less optimal.
43502
43503 MaxRot ... 2.00e-01
43504 Max. no of vectors (DIIS) ... 15
43505 DThresh (cut-off) metric ... 1.00e-06
43506 Switch step at gradient ... 3.00e-02
43507 Switch step at iteration ... 50
43508 Switch step to ... SuperCI(PT)
43509
43510SCF-SETTINGS:
43511 Incremental ... on
43512 RIJCOSX approximation ... off
43513 RI-JK approximation ... off
43514 AO integral handling ... DIRECT
43515 Integral Neglect Thresh ... 1.00e-13
43516 Primitive cutoff TCut ... 1.00e-14
43517 Energy convergence tolerance ... 1.00e-07
43518 Orbital gradient convergence ... 1.00e-05
43519 Max. number of iterations ... 75
43520
43521
43522FINAL ORBITALS:
43523 Active Orbitals ... natural
43524 Internal Orbitals ... canonical
43525 External Orbitals ... canonical
43526
43527------------------
43528CAS-SCF ITERATIONS
43529------------------
43530
43531
43532MACRO-ITERATION 1:
43533===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
43534 -> L=0 0 0 0: 0.006 sec done= 81917 (= 90.3%) skipped= 8845
43535 -> L=1 0 0 0: 0.016 sec done= 164253 (= 89.7%) skipped= 18901
43536 -> L=1 0 1 0: 0.023 sec done= 83412 (= 90.4%) skipped= 8831
43537 -> L=1 1 0 0: 0.012 sec done= 40921 (= 93.0%) skipped= 3076
43538 -> L=1 1 1 0: 0.026 sec done= 41436 (= 93.1%) skipped= 3065
43539 -> L=1 1 1 1: 0.008 sec done= 5043 (= 96.2%) skipped= 197
43540 -> L=2 0 0 0: 0.011 sec done= 89732 (= 87.4%) skipped= 12958
43541 -> RHF LowL loop time = 0.102 sec
43542 -> L=2 0 1 0: 0.036 sec done= 90287 (= 87.0%) skipped= 13462
43543 -> L=2 0 1 1: 0.020 sec done= 22941 (= 92.0%) skipped= 1996
43544 -> L=2 0 2 0: 0.014 sec done= 23991 (= 82.8%) skipped= 4967
43545 -> L=2 1 0 0: 0.017 sec done= 39771 (= 91.5%) skipped= 3677
43546 -> L=2 1 1 0: 0.034 sec done= 40377 (= 92.0%) skipped= 3489
43547 -> L=2 1 2 0: 0.030 sec done= 22164 (= 89.8%) skipped= 2508
43548 -> L=2 2 0 0: 0.009 sec done= 12095 (= 89.5%) skipped= 1419
43549 -> L=3 0 0 0: 0.013 sec done= 40279 (= 85.5%) skipped= 6856
43550 -> L=3 2 0 0: 0.024 sec done= 9975 (= 89.8%) skipped= 1129
43551 -> L=3 2 1 0: 0.036 sec done= 10111 (= 89.7%) skipped= 1156
43552 -> L=3 2 1 1: 0.018 sec done= 2526 (= 95.4%) skipped= 123
43553 -> L=3 2 2 0: 0.029 sec done= 5499 (= 86.7%) skipped= 843
43554 -> L=3 2 2 1: 0.029 sec done= 2468 (= 94.3%) skipped= 150
43555 -> L=3 2 2 2: 0.015 sec done= 750 (= 94.6%) skipped= 43
43556 -> L=3 2 3 0: 0.020 sec done= 2451 (= 84.7%) skipped= 443
43557 -> L=3 2 3 1: 0.024 sec done= 1099 (= 93.5%) skipped= 77
43558 -> L=3 2 3 2: 0.007 sec done= 304 (= 94.7%) skipped= 17
43559 -> L=3 3 0 0: 0.016 sec done= 3158 (= 91.1%) skipped= 310
43560 -> L=3 3 1 1: 0.009 sec done= 790 (= 96.6%) skipped= 28
43561 -> L=3 3 2 0: 0.016 sec done= 1757 (= 88.6%) skipped= 226
43562 -> L=3 3 2 1: 0.015 sec done= 780 (= 95.8%) skipped= 34
43563 -> L=3 3 2 2: 0.008 sec done= 234 (= 95.1%) skipped= 12
43564 -> L=3 3 3 0: 0.011 sec done= 786 (= 86.8%) skipped= 120
43565 -> L=3 3 3 1: 0.012 sec done= 349 (= 95.4%) skipped= 17
43566 -> L=3 3 3 2: 0.007 sec done= 192 (= 93.2%) skipped= 14
43567 -> L=3 3 3 3: 0.002 sec done= 28 (=100.0%) skipped= 0
43568 ->Total SHARK integral loop time = 0.470 sec
43569 -> L=0 0 1 3: 0.008 sec done= 17526 (= 90.6%) skipped= 1825
43570 -> L=0 1 0 3: 0.017 sec done= 40261 (= 85.1%) skipped= 7074
43571 -> L=0 1 1 3: 0.016 sec done= 17798 (= 90.8%) skipped= 1794
43572 -> L=0 1 2 2: 0.011 sec done= 12030 (= 90.6%) skipped= 1245
43573 -> L=0 1 3 3: 0.007 sec done= 2818 (= 88.1%) skipped= 380
43574 -> L=0 2 0 3: 0.015 sec done= 21228 (= 80.3%) skipped= 5201
43575 -> L=0 2 1 3: 0.015 sec done= 9714 (= 88.2%) skipped= 1301
43576 -> L=0 2 2 2: 0.012 sec done= 6631 (= 88.6%) skipped= 853
43577 -> L=0 3 0 3: 0.005 sec done= 4629 (= 76.8%) skipped= 1396
43578 -> L=0 3 1 1: 0.015 sec done= 10455 (= 91.3%) skipped= 996
43579 -> L=0 3 1 2: 0.019 sec done= 9942 (= 88.2%) skipped= 1327
43580 -> L=0 3 1 3: 0.013 sec done= 4358 (= 86.2%) skipped= 696
43581 -> L=0 3 2 2: 0.009 sec done= 2990 (= 86.8%) skipped= 454
43582 -> L=1 1 1 2: 0.018 sec done= 9855 (= 94.9%) skipped= 531
43583 -> L=1 1 1 3: 0.012 sec done= 4428 (= 94.9%) skipped= 236
43584 -> L=1 1 2 2: 0.009 sec done= 2970 (= 94.3%) skipped= 180
43585 -> L=1 2 1 2: 0.015 sec done= 4790 (= 93.6%) skipped= 325
43586 -> L=1 2 1 3: 0.020 sec done= 4314 (= 93.7%) skipped= 292
43587 -> L=1 2 2 2: 0.016 sec done= 2904 (= 93.0%) skipped= 218
43588 -> L=1 3 1 3: 0.010 sec done= 975 (= 95.9%) skipped= 42
43589 -> L=1 3 2 2: 0.013 sec done= 1322 (= 94.8%) skipped= 72
43590 -> L=2 2 2 2: 0.005 sec done= 430 (= 89.4%) skipped= 51
43591 ->Total LIBINT loop time = 0.281 sec
43592 --- Inactive Energy E0 = -516.90598725 Eh
43593CI-ITERATION 0:
43594 -529.220217634 0.026904621130 ( 0.00)
43595CI-ITERATION 1:
43596 -529.225917244 0.000186438829 ( 0.00)
43597CI-ITERATION 2:
43598 -529.225958076 0.000003046102 ( 0.00)
43599CI-ITERATION 3:
43600 -529.225958721 0.000000033586 ( 0.00)
43601CI-ITERATION 4:
43602 -529.225958728 0.000000000218 ( 0.00)
43603 CI-PROBLEM SOLVED
43604 DENSITIES MADE
43605
43606 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
43607
43608BLOCK 1 MULT= 2 NROOTS= 1
43609ROOT 0: E= -529.2259587280 Eh
43610 0.97333 [ 0]: 22210000
43611 0.00897 [ 24]: 22012000
43612 0.00804 [ 70]: 21111100
43613 0.00438 [ 634]: 02210020
43614 0.00336 [ 148]: 20210200
43615
43616 <<<<<<<<<<<<<<<<<<INITIAL CI STATE CHECK>>>>>>>>>>>>>>>>>>
43617
43618 E(CAS)= -529.225958728 Eh DE= 0.000000e+00
43619===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
43620 -> L=0 0 0 0: 0.006 sec done= 79421 (= 87.5%) skipped= 11341
43621 -> L=1 0 0 0: 0.017 sec done= 161176 (= 88.0%) skipped= 21978
43622 -> L=1 0 1 0: 0.022 sec done= 82457 (= 89.4%) skipped= 9786
43623 -> L=1 1 0 0: 0.012 sec done= 40539 (= 92.1%) skipped= 3458
43624 -> L=1 1 1 0: 0.026 sec done= 40970 (= 92.1%) skipped= 3531
43625 -> L=1 1 1 1: 0.007 sec done= 4992 (= 95.3%) skipped= 248
43626 -> L=2 0 0 0: 0.010 sec done= 87086 (= 84.8%) skipped= 15604
43627 -> RHF LowL loop time = 0.101 sec
43628 -> L=2 0 1 0: 0.035 sec done= 89373 (= 86.1%) skipped= 14376
43629 -> L=2 0 1 1: 0.020 sec done= 22746 (= 91.2%) skipped= 2191
43630 -> L=2 0 2 0: 0.014 sec done= 23544 (= 81.3%) skipped= 5414
43631 -> L=2 1 0 0: 0.017 sec done= 39363 (= 90.6%) skipped= 4085
43632 -> L=2 1 1 0: 0.034 sec done= 39971 (= 91.1%) skipped= 3895
43633 -> L=2 1 2 0: 0.030 sec done= 22012 (= 89.2%) skipped= 2660
43634 -> L=2 2 0 0: 0.009 sec done= 11932 (= 88.3%) skipped= 1582
43635 -> L=3 0 0 0: 0.013 sec done= 39058 (= 82.9%) skipped= 8077
43636 -> L=3 2 0 0: 0.024 sec done= 9941 (= 89.5%) skipped= 1163
43637 -> L=3 2 1 0: 0.036 sec done= 10113 (= 89.8%) skipped= 1154
43638 -> L=3 2 1 1: 0.018 sec done= 2521 (= 95.2%) skipped= 128
43639 -> L=3 2 2 0: 0.029 sec done= 5476 (= 86.3%) skipped= 866
43640 -> L=3 2 2 1: 0.029 sec done= 2460 (= 94.0%) skipped= 158
43641 -> L=3 2 2 2: 0.015 sec done= 746 (= 94.1%) skipped= 47
43642 -> L=3 2 3 0: 0.020 sec done= 2460 (= 85.0%) skipped= 434
43643 -> L=3 2 3 1: 0.024 sec done= 1102 (= 93.7%) skipped= 74
43644 -> L=3 2 3 2: 0.007 sec done= 304 (= 94.7%) skipped= 17
43645 -> L=3 3 0 0: 0.016 sec done= 3162 (= 91.2%) skipped= 306
43646 -> L=3 3 1 1: 0.009 sec done= 787 (= 96.2%) skipped= 31
43647 -> L=3 3 2 0: 0.016 sec done= 1755 (= 88.5%) skipped= 228
43648 -> L=3 3 2 1: 0.015 sec done= 779 (= 95.7%) skipped= 35
43649 -> L=3 3 2 2: 0.008 sec done= 234 (= 95.1%) skipped= 12
43650 -> L=3 3 3 0: 0.010 sec done= 783 (= 86.4%) skipped= 123
43651 -> L=3 3 3 1: 0.012 sec done= 347 (= 94.8%) skipped= 19
43652 -> L=3 3 3 2: 0.007 sec done= 193 (= 93.7%) skipped= 13
43653 -> L=3 3 3 3: 0.002 sec done= 28 (=100.0%) skipped= 0
43654 ->Total SHARK integral loop time = 0.467 sec
43655 -> L=0 0 1 3: 0.008 sec done= 17356 (= 89.7%) skipped= 1995
43656 -> L=0 1 0 3: 0.017 sec done= 39731 (= 83.9%) skipped= 7604
43657 -> L=0 1 1 3: 0.016 sec done= 17679 (= 90.2%) skipped= 1913
43658 -> L=0 1 2 2: 0.011 sec done= 11965 (= 90.1%) skipped= 1310
43659 -> L=0 1 3 3: 0.007 sec done= 2804 (= 87.7%) skipped= 394
43660 -> L=0 2 0 3: 0.015 sec done= 20810 (= 78.7%) skipped= 5619
43661 -> L=0 2 1 3: 0.015 sec done= 9624 (= 87.4%) skipped= 1391
43662 -> L=0 2 2 2: 0.012 sec done= 6566 (= 87.7%) skipped= 918
43663 -> L=0 3 0 3: 0.005 sec done= 4566 (= 75.8%) skipped= 1459
43664 -> L=0 3 1 1: 0.015 sec done= 10327 (= 90.2%) skipped= 1124
43665 -> L=0 3 1 2: 0.019 sec done= 9857 (= 87.5%) skipped= 1412
43666 -> L=0 3 1 3: 0.013 sec done= 4324 (= 85.6%) skipped= 730
43667 -> L=0 3 2 2: 0.009 sec done= 2958 (= 85.9%) skipped= 486
43668 -> L=1 1 1 2: 0.019 sec done= 9799 (= 94.3%) skipped= 587
43669 -> L=1 1 1 3: 0.012 sec done= 4402 (= 94.4%) skipped= 262
43670 -> L=1 1 2 2: 0.009 sec done= 2966 (= 94.2%) skipped= 184
43671 -> L=1 2 1 2: 0.015 sec done= 4766 (= 93.2%) skipped= 349
43672 -> L=1 2 1 3: 0.019 sec done= 4297 (= 93.3%) skipped= 309
43673 -> L=1 2 2 2: 0.016 sec done= 2899 (= 92.9%) skipped= 223
43674 -> L=1 3 1 3: 0.009 sec done= 970 (= 95.4%) skipped= 47
43675 -> L=1 3 2 2: 0.012 sec done= 1323 (= 94.9%) skipped= 71
43676 -> L=2 2 2 2: 0.005 sec done= 429 (= 89.2%) skipped= 52
43677 ->Total LIBINT loop time = 0.279 sec
43678 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
43679 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
43680 ||g|| = 2.042864e-04 Max(G)= -7.044247e-05 Rot=149,14
43681 --- Orbital Update [SuperCI(PT)]
43682 --- Canonicalize Internal Space
43683 --- Canonicalize External Space
43684 --- SX_PT (Skipped TA=0 IT=0): ||X|| = 0.000270783 Max(X)(86,24) = 0.000110129
43685 --- SFit(Active Orbitals)
43686
43687MACRO-ITERATION 2:
43688===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
43689 -> L=0 0 0 0: 0.006 sec done= 81918 (= 90.3%) skipped= 8844
43690 -> L=1 0 0 0: 0.017 sec done= 164252 (= 89.7%) skipped= 18902
43691 -> L=1 0 1 0: 0.023 sec done= 83412 (= 90.4%) skipped= 8831
43692 -> L=1 1 0 0: 0.012 sec done= 40921 (= 93.0%) skipped= 3076
43693 -> L=1 1 1 0: 0.026 sec done= 41436 (= 93.1%) skipped= 3065
43694 -> L=1 1 1 1: 0.007 sec done= 5043 (= 96.2%) skipped= 197
43695 -> L=2 0 0 0: 0.011 sec done= 89732 (= 87.4%) skipped= 12958
43696 -> RHF LowL loop time = 0.103 sec
43697 -> L=2 0 1 0: 0.036 sec done= 90287 (= 87.0%) skipped= 13462
43698 -> L=2 0 1 1: 0.020 sec done= 22941 (= 92.0%) skipped= 1996
43699 -> L=2 0 2 0: 0.014 sec done= 23991 (= 82.8%) skipped= 4967
43700 -> L=2 1 0 0: 0.017 sec done= 39771 (= 91.5%) skipped= 3677
43701 -> L=2 1 1 0: 0.034 sec done= 40377 (= 92.0%) skipped= 3489
43702 -> L=2 1 2 0: 0.030 sec done= 22164 (= 89.8%) skipped= 2508
43703 -> L=2 2 0 0: 0.009 sec done= 12095 (= 89.5%) skipped= 1419
43704 -> L=3 0 0 0: 0.013 sec done= 40279 (= 85.5%) skipped= 6856
43705 -> L=3 2 0 0: 0.024 sec done= 9975 (= 89.8%) skipped= 1129
43706 -> L=3 2 1 0: 0.036 sec done= 10111 (= 89.7%) skipped= 1156
43707 -> L=3 2 1 1: 0.017 sec done= 2526 (= 95.4%) skipped= 123
43708 -> L=3 2 2 0: 0.029 sec done= 5499 (= 86.7%) skipped= 843
43709 -> L=3 2 2 1: 0.029 sec done= 2468 (= 94.3%) skipped= 150
43710 -> L=3 2 2 2: 0.015 sec done= 750 (= 94.6%) skipped= 43
43711 -> L=3 2 3 0: 0.020 sec done= 2451 (= 84.7%) skipped= 443
43712 -> L=3 2 3 1: 0.024 sec done= 1099 (= 93.5%) skipped= 77
43713 -> L=3 2 3 2: 0.007 sec done= 304 (= 94.7%) skipped= 17
43714 -> L=3 3 0 0: 0.016 sec done= 3158 (= 91.1%) skipped= 310
43715 -> L=3 3 1 1: 0.009 sec done= 790 (= 96.6%) skipped= 28
43716 -> L=3 3 2 0: 0.016 sec done= 1757 (= 88.6%) skipped= 226
43717 -> L=3 3 2 1: 0.015 sec done= 780 (= 95.8%) skipped= 34
43718 -> L=3 3 2 2: 0.008 sec done= 234 (= 95.1%) skipped= 12
43719 -> L=3 3 3 0: 0.010 sec done= 786 (= 86.8%) skipped= 120
43720 -> L=3 3 3 1: 0.012 sec done= 349 (= 95.4%) skipped= 17
43721 -> L=3 3 3 2: 0.007 sec done= 192 (= 93.2%) skipped= 14
43722 -> L=3 3 3 3: 0.002 sec done= 28 (=100.0%) skipped= 0
43723 ->Total SHARK integral loop time = 0.471 sec
43724 -> L=0 0 1 3: 0.008 sec done= 17526 (= 90.6%) skipped= 1825
43725 -> L=0 1 0 3: 0.018 sec done= 40261 (= 85.1%) skipped= 7074
43726 -> L=0 1 1 3: 0.016 sec done= 17798 (= 90.8%) skipped= 1794
43727 -> L=0 1 2 2: 0.011 sec done= 12030 (= 90.6%) skipped= 1245
43728 -> L=0 1 3 3: 0.007 sec done= 2818 (= 88.1%) skipped= 380
43729 -> L=0 2 0 3: 0.015 sec done= 21228 (= 80.3%) skipped= 5201
43730 -> L=0 2 1 3: 0.015 sec done= 9714 (= 88.2%) skipped= 1301
43731 -> L=0 2 2 2: 0.013 sec done= 6631 (= 88.6%) skipped= 853
43732 -> L=0 3 0 3: 0.005 sec done= 4629 (= 76.8%) skipped= 1396
43733 -> L=0 3 1 1: 0.015 sec done= 10455 (= 91.3%) skipped= 996
43734 -> L=0 3 1 2: 0.019 sec done= 9942 (= 88.2%) skipped= 1327
43735 -> L=0 3 1 3: 0.013 sec done= 4358 (= 86.2%) skipped= 696
43736 -> L=0 3 2 2: 0.009 sec done= 2990 (= 86.8%) skipped= 454
43737 -> L=1 1 1 2: 0.019 sec done= 9855 (= 94.9%) skipped= 531
43738 -> L=1 1 1 3: 0.012 sec done= 4428 (= 94.9%) skipped= 236
43739 -> L=1 1 2 2: 0.009 sec done= 2970 (= 94.3%) skipped= 180
43740 -> L=1 2 1 2: 0.015 sec done= 4790 (= 93.6%) skipped= 325
43741 -> L=1 2 1 3: 0.020 sec done= 4314 (= 93.7%) skipped= 292
43742 -> L=1 2 2 2: 0.016 sec done= 2904 (= 93.0%) skipped= 218
43743 -> L=1 3 1 3: 0.009 sec done= 975 (= 95.9%) skipped= 42
43744 -> L=1 3 2 2: 0.012 sec done= 1322 (= 94.8%) skipped= 72
43745 -> L=2 2 2 2: 0.005 sec done= 430 (= 89.4%) skipped= 51
43746 ->Total LIBINT loop time = 0.282 sec
43747 --- Inactive Energy E0 = -516.90607573 Eh
43748CI-ITERATION 0:
43749 -529.220217702 0.026903527614 ( 0.00)
43750CI-ITERATION 1:
43751 -529.225917251 0.000186427726 ( 0.00)
43752CI-ITERATION 2:
43753 -529.225958080 0.000003045874 ( 0.00)
43754CI-ITERATION 3:
43755 -529.225958725 0.000000033583 ( 0.00)
43756CI-ITERATION 4:
43757 -529.225958732 0.000000000218 ( 0.00)
43758 CI-PROBLEM SOLVED
43759 DENSITIES MADE
43760 E(CAS)= -529.225958732 Eh DE= -4.210847e-09
43761===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
43762 -> L=0 0 0 0: 0.006 sec done= 79421 (= 87.5%) skipped= 11341
43763 -> L=1 0 0 0: 0.017 sec done= 161176 (= 88.0%) skipped= 21978
43764 -> L=1 0 1 0: 0.023 sec done= 82457 (= 89.4%) skipped= 9786
43765 -> L=1 1 0 0: 0.012 sec done= 40539 (= 92.1%) skipped= 3458
43766 -> L=1 1 1 0: 0.026 sec done= 40970 (= 92.1%) skipped= 3531
43767 -> L=1 1 1 1: 0.007 sec done= 4992 (= 95.3%) skipped= 248
43768 -> L=2 0 0 0: 0.011 sec done= 87086 (= 84.8%) skipped= 15604
43769 -> RHF LowL loop time = 0.102 sec
43770 -> L=2 0 1 0: 0.035 sec done= 89373 (= 86.1%) skipped= 14376
43771 -> L=2 0 1 1: 0.020 sec done= 22746 (= 91.2%) skipped= 2191
43772 -> L=2 0 2 0: 0.014 sec done= 23544 (= 81.3%) skipped= 5414
43773 -> L=2 1 0 0: 0.016 sec done= 39363 (= 90.6%) skipped= 4085
43774 -> L=2 1 1 0: 0.034 sec done= 39971 (= 91.1%) skipped= 3895
43775 -> L=2 1 2 0: 0.030 sec done= 22012 (= 89.2%) skipped= 2660
43776 -> L=2 2 0 0: 0.009 sec done= 11932 (= 88.3%) skipped= 1582
43777 -> L=3 0 0 0: 0.013 sec done= 39058 (= 82.9%) skipped= 8077
43778 -> L=3 2 0 0: 0.024 sec done= 9941 (= 89.5%) skipped= 1163
43779 -> L=3 2 1 0: 0.036 sec done= 10113 (= 89.8%) skipped= 1154
43780 -> L=3 2 1 1: 0.018 sec done= 2521 (= 95.2%) skipped= 128
43781 -> L=3 2 2 0: 0.029 sec done= 5476 (= 86.3%) skipped= 866
43782 -> L=3 2 2 1: 0.029 sec done= 2460 (= 94.0%) skipped= 158
43783 -> L=3 2 2 2: 0.015 sec done= 746 (= 94.1%) skipped= 47
43784 -> L=3 2 3 0: 0.020 sec done= 2460 (= 85.0%) skipped= 434
43785 -> L=3 2 3 1: 0.024 sec done= 1102 (= 93.7%) skipped= 74
43786 -> L=3 2 3 2: 0.007 sec done= 304 (= 94.7%) skipped= 17
43787 -> L=3 3 0 0: 0.017 sec done= 3162 (= 91.2%) skipped= 306
43788 -> L=3 3 1 1: 0.009 sec done= 787 (= 96.2%) skipped= 31
43789 -> L=3 3 2 0: 0.016 sec done= 1755 (= 88.5%) skipped= 228
43790 -> L=3 3 2 1: 0.015 sec done= 779 (= 95.7%) skipped= 35
43791 -> L=3 3 2 2: 0.008 sec done= 234 (= 95.1%) skipped= 12
43792 -> L=3 3 3 0: 0.010 sec done= 783 (= 86.4%) skipped= 123
43793 -> L=3 3 3 1: 0.012 sec done= 347 (= 94.8%) skipped= 19
43794 -> L=3 3 3 2: 0.007 sec done= 193 (= 93.7%) skipped= 13
43795 -> L=3 3 3 3: 0.002 sec done= 28 (=100.0%) skipped= 0
43796 ->Total SHARK integral loop time = 0.469 sec
43797 -> L=0 0 1 3: 0.008 sec done= 17356 (= 89.7%) skipped= 1995
43798 -> L=0 1 0 3: 0.017 sec done= 39731 (= 83.9%) skipped= 7604
43799 -> L=0 1 1 3: 0.015 sec done= 17679 (= 90.2%) skipped= 1913
43800 -> L=0 1 2 2: 0.011 sec done= 11965 (= 90.1%) skipped= 1310
43801 -> L=0 1 3 3: 0.006 sec done= 2804 (= 87.7%) skipped= 394
43802 -> L=0 2 0 3: 0.014 sec done= 20810 (= 78.7%) skipped= 5619
43803 -> L=0 2 1 3: 0.015 sec done= 9624 (= 87.4%) skipped= 1391
43804 -> L=0 2 2 2: 0.012 sec done= 6566 (= 87.7%) skipped= 918
43805 -> L=0 3 0 3: 0.005 sec done= 4566 (= 75.8%) skipped= 1459
43806 -> L=0 3 1 1: 0.015 sec done= 10327 (= 90.2%) skipped= 1124
43807 -> L=0 3 1 2: 0.018 sec done= 9857 (= 87.5%) skipped= 1412
43808 -> L=0 3 1 3: 0.013 sec done= 4324 (= 85.6%) skipped= 730
43809 -> L=0 3 2 2: 0.009 sec done= 2958 (= 85.9%) skipped= 486
43810 -> L=1 1 1 2: 0.018 sec done= 9799 (= 94.3%) skipped= 587
43811 -> L=1 1 1 3: 0.012 sec done= 4402 (= 94.4%) skipped= 262
43812 -> L=1 1 2 2: 0.009 sec done= 2966 (= 94.2%) skipped= 184
43813 -> L=1 2 1 2: 0.015 sec done= 4766 (= 93.2%) skipped= 349
43814 -> L=1 2 1 3: 0.020 sec done= 4297 (= 93.3%) skipped= 309
43815 -> L=1 2 2 2: 0.016 sec done= 2899 (= 92.9%) skipped= 223
43816 -> L=1 3 1 3: 0.009 sec done= 970 (= 95.4%) skipped= 47
43817 -> L=1 3 2 2: 0.012 sec done= 1323 (= 94.9%) skipped= 71
43818 -> L=2 2 2 2: 0.005 sec done= 429 (= 89.2%) skipped= 52
43819 ->Total LIBINT loop time = 0.279 sec
43820 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
43821 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
43822 ||g|| = 7.929108e-05 Max(G)= -5.250395e-05 Rot=24,14
43823 ---- THE CAS-SCF ENERGY HAS CONVERGED ----
43824 --- FINALIZING ORBITALS ---
43825 ---- DOING ONE FINAL ITERATION FOR PRINTING ----
43826 --- Forming Natural Orbitals
43827 --- Canonicalize Internal Space
43828 --- Canonicalize External Space
43829
43830MACRO-ITERATION 3:
43831===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
43832 -> L=0 0 0 0: 0.006 sec done= 81918 (= 90.3%) skipped= 8844
43833 -> L=1 0 0 0: 0.016 sec done= 164252 (= 89.7%) skipped= 18902
43834 -> L=1 0 1 0: 0.023 sec done= 83412 (= 90.4%) skipped= 8831
43835 -> L=1 1 0 0: 0.012 sec done= 40921 (= 93.0%) skipped= 3076
43836 -> L=1 1 1 0: 0.026 sec done= 41436 (= 93.1%) skipped= 3065
43837 -> L=1 1 1 1: 0.008 sec done= 5043 (= 96.2%) skipped= 197
43838 -> L=2 0 0 0: 0.011 sec done= 89732 (= 87.4%) skipped= 12958
43839 -> RHF LowL loop time = 0.103 sec
43840 -> L=2 0 1 0: 0.036 sec done= 90287 (= 87.0%) skipped= 13462
43841 -> L=2 0 1 1: 0.020 sec done= 22941 (= 92.0%) skipped= 1996
43842 -> L=2 0 2 0: 0.014 sec done= 23991 (= 82.8%) skipped= 4967
43843 -> L=2 1 0 0: 0.018 sec done= 39771 (= 91.5%) skipped= 3677
43844 -> L=2 1 1 0: 0.034 sec done= 40377 (= 92.0%) skipped= 3489
43845 -> L=2 1 2 0: 0.030 sec done= 22164 (= 89.8%) skipped= 2508
43846 -> L=2 2 0 0: 0.009 sec done= 12095 (= 89.5%) skipped= 1419
43847 -> L=3 0 0 0: 0.013 sec done= 40279 (= 85.5%) skipped= 6856
43848 -> L=3 2 0 0: 0.024 sec done= 9975 (= 89.8%) skipped= 1129
43849 -> L=3 2 1 0: 0.036 sec done= 10111 (= 89.7%) skipped= 1156
43850 -> L=3 2 1 1: 0.018 sec done= 2526 (= 95.4%) skipped= 123
43851 -> L=3 2 2 0: 0.029 sec done= 5499 (= 86.7%) skipped= 843
43852 -> L=3 2 2 1: 0.029 sec done= 2468 (= 94.3%) skipped= 150
43853 -> L=3 2 2 2: 0.015 sec done= 750 (= 94.6%) skipped= 43
43854 -> L=3 2 3 0: 0.020 sec done= 2451 (= 84.7%) skipped= 443
43855 -> L=3 2 3 1: 0.024 sec done= 1099 (= 93.5%) skipped= 77
43856 -> L=3 2 3 2: 0.007 sec done= 304 (= 94.7%) skipped= 17
43857 -> L=3 3 0 0: 0.016 sec done= 3158 (= 91.1%) skipped= 310
43858 -> L=3 3 1 1: 0.009 sec done= 790 (= 96.6%) skipped= 28
43859 -> L=3 3 2 0: 0.016 sec done= 1757 (= 88.6%) skipped= 226
43860 -> L=3 3 2 1: 0.015 sec done= 780 (= 95.8%) skipped= 34
43861 -> L=3 3 2 2: 0.008 sec done= 234 (= 95.1%) skipped= 12
43862 -> L=3 3 3 0: 0.010 sec done= 786 (= 86.8%) skipped= 120
43863 -> L=3 3 3 1: 0.012 sec done= 349 (= 95.4%) skipped= 17
43864 -> L=3 3 3 2: 0.007 sec done= 192 (= 93.2%) skipped= 14
43865 -> L=3 3 3 3: 0.002 sec done= 28 (=100.0%) skipped= 0
43866 ->Total SHARK integral loop time = 0.473 sec
43867 -> L=0 0 1 3: 0.008 sec done= 17526 (= 90.6%) skipped= 1825
43868 -> L=0 1 0 3: 0.017 sec done= 40261 (= 85.1%) skipped= 7074
43869 -> L=0 1 1 3: 0.015 sec done= 17798 (= 90.8%) skipped= 1794
43870 -> L=0 1 2 2: 0.011 sec done= 12030 (= 90.6%) skipped= 1245
43871 -> L=0 1 3 3: 0.007 sec done= 2818 (= 88.1%) skipped= 380
43872 -> L=0 2 0 3: 0.015 sec done= 21228 (= 80.3%) skipped= 5201
43873 -> L=0 2 1 3: 0.015 sec done= 9714 (= 88.2%) skipped= 1301
43874 -> L=0 2 2 2: 0.012 sec done= 6631 (= 88.6%) skipped= 853
43875 -> L=0 3 0 3: 0.005 sec done= 4629 (= 76.8%) skipped= 1396
43876 -> L=0 3 1 1: 0.015 sec done= 10455 (= 91.3%) skipped= 996
43877 -> L=0 3 1 2: 0.019 sec done= 9942 (= 88.2%) skipped= 1327
43878 -> L=0 3 1 3: 0.013 sec done= 4358 (= 86.2%) skipped= 696
43879 -> L=0 3 2 2: 0.009 sec done= 2990 (= 86.8%) skipped= 454
43880 -> L=1 1 1 2: 0.018 sec done= 9855 (= 94.9%) skipped= 531
43881 -> L=1 1 1 3: 0.012 sec done= 4428 (= 94.9%) skipped= 236
43882 -> L=1 1 2 2: 0.009 sec done= 2970 (= 94.3%) skipped= 180
43883 -> L=1 2 1 2: 0.015 sec done= 4790 (= 93.6%) skipped= 325
43884 -> L=1 2 1 3: 0.019 sec done= 4314 (= 93.7%) skipped= 292
43885 -> L=1 2 2 2: 0.016 sec done= 2904 (= 93.0%) skipped= 218
43886 -> L=1 3 1 3: 0.009 sec done= 975 (= 95.9%) skipped= 42
43887 -> L=1 3 2 2: 0.012 sec done= 1322 (= 94.8%) skipped= 72
43888 -> L=2 2 2 2: 0.005 sec done= 430 (= 89.4%) skipped= 51
43889 ->Total LIBINT loop time = 0.281 sec
43890 --- Inactive Energy E0 = -516.90607573 Eh
43891 --- All densities will be recomputed
43892CI-ITERATION 0:
43893 -529.220217703 0.026903463859 ( 0.00)
43894CI-ITERATION 1:
43895 -529.225917249 0.000186435218 ( 0.00)
43896CI-ITERATION 2:
43897 -529.225958080 0.000003046008 ( 0.00)
43898CI-ITERATION 3:
43899 -529.225958725 0.000000033584 ( 0.00)
43900CI-ITERATION 4:
43901 -529.225958732 0.000000000218 ( 0.00)
43902 CI-PROBLEM SOLVED
43903 DENSITIES MADE
43904 E(CAS)= -529.225958732 Eh DE= 1.023182e-12
43905===> SHARK/Fock/General/Sym: HFTyp=1 DoJ=1 DoX=1 facj= 2.000 facx=-0.500 NFock=1 NumOp=1 NMat=1 RangeSep=0 GeneralContraction=0 PGCOpt=1
43906 -> L=0 0 0 0: 0.006 sec done= 79421 (= 87.5%) skipped= 11341
43907 -> L=1 0 0 0: 0.016 sec done= 161176 (= 88.0%) skipped= 21978
43908 -> L=1 0 1 0: 0.023 sec done= 82457 (= 89.4%) skipped= 9786
43909 -> L=1 1 0 0: 0.012 sec done= 40539 (= 92.1%) skipped= 3458
43910 -> L=1 1 1 0: 0.026 sec done= 40970 (= 92.1%) skipped= 3531
43911 -> L=1 1 1 1: 0.007 sec done= 4992 (= 95.3%) skipped= 248
43912 -> L=2 0 0 0: 0.010 sec done= 87086 (= 84.8%) skipped= 15604
43913 -> RHF LowL loop time = 0.101 sec
43914 -> L=2 0 1 0: 0.036 sec done= 89373 (= 86.1%) skipped= 14376
43915 -> L=2 0 1 1: 0.020 sec done= 22746 (= 91.2%) skipped= 2191
43916 -> L=2 0 2 0: 0.014 sec done= 23544 (= 81.3%) skipped= 5414
43917 -> L=2 1 0 0: 0.018 sec done= 39363 (= 90.6%) skipped= 4085
43918 -> L=2 1 1 0: 0.034 sec done= 39971 (= 91.1%) skipped= 3895
43919 -> L=2 1 2 0: 0.030 sec done= 22012 (= 89.2%) skipped= 2660
43920 -> L=2 2 0 0: 0.009 sec done= 11932 (= 88.3%) skipped= 1582
43921 -> L=3 0 0 0: 0.013 sec done= 39058 (= 82.9%) skipped= 8077
43922 -> L=3 2 0 0: 0.024 sec done= 9941 (= 89.5%) skipped= 1163
43923 -> L=3 2 1 0: 0.036 sec done= 10113 (= 89.8%) skipped= 1154
43924 -> L=3 2 1 1: 0.017 sec done= 2521 (= 95.2%) skipped= 128
43925 -> L=3 2 2 0: 0.029 sec done= 5476 (= 86.3%) skipped= 866
43926 -> L=3 2 2 1: 0.029 sec done= 2460 (= 94.0%) skipped= 158
43927 -> L=3 2 2 2: 0.015 sec done= 746 (= 94.1%) skipped= 47
43928 -> L=3 2 3 0: 0.020 sec done= 2460 (= 85.0%) skipped= 434
43929 -> L=3 2 3 1: 0.024 sec done= 1102 (= 93.7%) skipped= 74
43930 -> L=3 2 3 2: 0.007 sec done= 304 (= 94.7%) skipped= 17
43931 -> L=3 3 0 0: 0.017 sec done= 3162 (= 91.2%) skipped= 306
43932 -> L=3 3 1 1: 0.009 sec done= 787 (= 96.2%) skipped= 31
43933 -> L=3 3 2 0: 0.016 sec done= 1755 (= 88.5%) skipped= 228
43934 -> L=3 3 2 1: 0.015 sec done= 779 (= 95.7%) skipped= 35
43935 -> L=3 3 2 2: 0.007 sec done= 234 (= 95.1%) skipped= 12
43936 -> L=3 3 3 0: 0.010 sec done= 783 (= 86.4%) skipped= 123
43937 -> L=3 3 3 1: 0.011 sec done= 347 (= 94.8%) skipped= 19
43938 -> L=3 3 3 2: 0.007 sec done= 193 (= 93.7%) skipped= 13
43939 -> L=3 3 3 3: 0.002 sec done= 28 (=100.0%) skipped= 0
43940 ->Total SHARK integral loop time = 0.471 sec
43941 -> L=0 0 1 3: 0.008 sec done= 17356 (= 89.7%) skipped= 1995
43942 -> L=0 1 0 3: 0.017 sec done= 39731 (= 83.9%) skipped= 7604
43943 -> L=0 1 1 3: 0.015 sec done= 17679 (= 90.2%) skipped= 1913
43944 -> L=0 1 2 2: 0.011 sec done= 11965 (= 90.1%) skipped= 1310
43945 -> L=0 1 3 3: 0.006 sec done= 2804 (= 87.7%) skipped= 394
43946 -> L=0 2 0 3: 0.014 sec done= 20810 (= 78.7%) skipped= 5619
43947 -> L=0 2 1 3: 0.015 sec done= 9624 (= 87.4%) skipped= 1391
43948 -> L=0 2 2 2: 0.012 sec done= 6566 (= 87.7%) skipped= 918
43949 -> L=0 3 0 3: 0.005 sec done= 4566 (= 75.8%) skipped= 1459
43950 -> L=0 3 1 1: 0.015 sec done= 10327 (= 90.2%) skipped= 1124
43951 -> L=0 3 1 2: 0.018 sec done= 9857 (= 87.5%) skipped= 1412
43952 -> L=0 3 1 3: 0.013 sec done= 4324 (= 85.6%) skipped= 730
43953 -> L=0 3 2 2: 0.009 sec done= 2958 (= 85.9%) skipped= 486
43954 -> L=1 1 1 2: 0.018 sec done= 9799 (= 94.3%) skipped= 587
43955 -> L=1 1 1 3: 0.012 sec done= 4402 (= 94.4%) skipped= 262
43956 -> L=1 1 2 2: 0.009 sec done= 2966 (= 94.2%) skipped= 184
43957 -> L=1 2 1 2: 0.015 sec done= 4766 (= 93.2%) skipped= 349
43958 -> L=1 2 1 3: 0.019 sec done= 4297 (= 93.3%) skipped= 309
43959 -> L=1 2 2 2: 0.016 sec done= 2899 (= 92.9%) skipped= 223
43960 -> L=1 3 1 3: 0.009 sec done= 970 (= 95.4%) skipped= 47
43961 -> L=1 3 2 2: 0.012 sec done= 1323 (= 94.9%) skipped= 71
43962 -> L=2 2 2 2: 0.005 sec done= 429 (= 89.2%) skipped= 52
43963 ->Total LIBINT loop time = 0.278 sec
43964 --- Energy gap subspaces: Ext-Act = -1.816 Act-Int = -0.712
43965 N(occ)= 1.99073 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927 0.00205
43966 ||g|| = 7.929108e-05 Max(G)= -5.250388e-05 Rot=24,14
43967--------------
43968CASSCF RESULTS
43969--------------
43970
43971Final CASSCF energy : -529.225958732 Eh -14400.9705 eV
43972
43973----------------
43974ORBITAL ENERGIES
43975----------------
43976
43977 NO OCC E(Eh) E(eV)
43978 0 2.0000 -79.959386 -2175.8055
43979 1 2.0000 -20.659287 -562.1678
43980 2 2.0000 -11.414681 -310.6093
43981 3 2.0000 -11.330232 -308.3113
43982 4 2.0000 -11.255921 -306.2892
43983 5 2.0000 -7.503475 -204.1799
43984 6 2.0000 -5.395319 -146.8141
43985 7 2.0000 -5.395123 -146.8087
43986 8 2.0000 -5.394132 -146.7818
43987 9 2.0000 -1.240134 -33.7458
43988 10 2.0000 -1.100460 -29.9450
43989 11 2.0000 -0.928868 -25.2758
43990 12 2.0000 -0.671327 -18.2677
43991 13 2.0000 -0.664879 -18.0923
43992 14 2.0000 -0.516604 -14.0575
43993 15 2.0000 -0.465452 -12.6656
43994 16 2.0000 -0.335852 -9.1390
43995 17 1.9907 -0.738481 -20.0951
43996 18 1.9828 -1.047524 -28.5046
43997 19 1.9729 -0.613089 -16.6830
43998 20 1.0000 -0.181033 -4.9262
43999 21 0.0267 0.526623 14.3301
44000 22 0.0155 1.062634 28.9157
44001 23 0.0093 0.803300 21.8589
44002 24 0.0020 1.875850 51.0445
44003 25 0.0000 0.059949 1.6313
44004 26 0.0000 0.159840 4.3495
44005 27 0.0000 0.225474 6.1355
44006 28 0.0000 0.275016 7.4836
44007 29 0.0000 0.295929 8.0526
44008 30 0.0000 0.357594 9.7306
44009 31 0.0000 0.382154 10.3989
44010 32 0.0000 0.383765 10.4428
44011 33 0.0000 0.413414 11.2496
44012 34 0.0000 0.422291 11.4911
44013 35 0.0000 0.425522 11.5790
44014 36 0.0000 0.439005 11.9459
44015 37 0.0000 0.439080 11.9480
44016 38 0.0000 0.496564 13.5122
44017 39 0.0000 0.503474 13.7002
44018 40 0.0000 0.524115 14.2619
44019 41 0.0000 0.609141 16.5756
44020 42 0.0000 0.609960 16.5979
44021 43 0.0000 0.653741 17.7892
44022 44 0.0000 0.672893 18.3103
44023 45 0.0000 0.681451 18.5432
44024 46 0.0000 0.690709 18.7951
44025 47 0.0000 0.707191 19.2436
44026 48 0.0000 0.755644 20.5621
44027 49 0.0000 0.820723 22.3330
44028 50 0.0000 0.833383 22.6775
44029 51 0.0000 0.838696 22.8221
44030 52 0.0000 0.852701 23.2032
44031 53 0.0000 0.857468 23.3329
44032 54 0.0000 0.898085 24.4381
44033 55 0.0000 0.993300 27.0291
44034 56 0.0000 1.095071 29.7984
44035 57 0.0000 1.143994 31.1297
44036 58 0.0000 1.149128 31.2694
44037 59 0.0000 1.157327 31.4925
44038 60 0.0000 1.207449 32.8564
44039 61 0.0000 1.350143 36.7393
44040 62 0.0000 1.358064 36.9548
44041 63 0.0000 1.440484 39.1976
44042 64 0.0000 1.463694 39.8291
44043 65 0.0000 1.463760 39.8309
44044 66 0.0000 1.564340 42.5679
44045 67 0.0000 1.584304 43.1111
44046 68 0.0000 1.584338 43.1120
44047 69 0.0000 1.601015 43.5658
44048 70 0.0000 1.608739 43.7760
44049 71 0.0000 1.621272 44.1171
44050 72 0.0000 1.701504 46.3003
44051 73 0.0000 1.705957 46.4214
44052 74 0.0000 1.833145 49.8824
44053 75 0.0000 1.842508 50.1372
44054 76 0.0000 1.847439 50.2714
44055 77 0.0000 1.857554 50.5466
44056 78 0.0000 1.879562 51.1455
44057 79 0.0000 2.026131 55.1338
44058 80 0.0000 2.034959 55.3740
44059 81 0.0000 2.091469 56.9118
44060 82 0.0000 2.191247 59.6269
44061 83 0.0000 2.196054 59.7577
44062 84 0.0000 2.221832 60.4591
44063 85 0.0000 2.315168 62.9989
44064 86 0.0000 2.318070 63.0779
44065 87 0.0000 2.452112 66.7254
44066 88 0.0000 2.482008 67.5389
44067 89 0.0000 2.507022 68.2195
44068 90 0.0000 2.516319 68.4725
44069 91 0.0000 2.691449 73.2381
44070 92 0.0000 2.702225 73.5313
44071 93 0.0000 2.702249 73.5319
44072 94 0.0000 2.744683 74.6866
44073 95 0.0000 2.745904 74.7199
44074 96 0.0000 2.795845 76.0788
44075 97 0.0000 2.795931 76.0812
44076 98 0.0000 2.826431 76.9111
44077 99 0.0000 2.832404 77.0736
44078 100 0.0000 2.902318 78.9761
44079 101 0.0000 2.905866 79.0726
44080 102 0.0000 2.905896 79.0735
44081 103 0.0000 3.045764 82.8795
44082 104 0.0000 3.045798 82.8804
44083 105 0.0000 3.181078 86.5615
44084 106 0.0000 3.191528 86.8459
44085 107 0.0000 3.193025 86.8866
44086 108 0.0000 3.194502 86.9268
44087 109 0.0000 3.236843 88.0790
44088 110 0.0000 3.237334 88.0923
44089 111 0.0000 3.237930 88.1086
44090 112 0.0000 3.238529 88.1249
44091 113 0.0000 3.238720 88.1301
44092 114 0.0000 3.365479 91.5794
44093 115 0.0000 3.366479 91.6066
44094 116 0.0000 3.394775 92.3765
44095 117 0.0000 3.572369 97.2091
44096 118 0.0000 3.572479 97.2121
44097 119 0.0000 3.691742 100.4574
44098 120 0.0000 3.698558 100.6429
44099 121 0.0000 3.720587 101.2423
44100 122 0.0000 3.880382 105.5906
44101 123 0.0000 3.905549 106.2754
44102 124 0.0000 4.189557 114.0036
44103 125 0.0000 4.271489 116.2331
44104 126 0.0000 4.272056 116.2485
44105 127 0.0000 4.522697 123.0688
44106 128 0.0000 4.548339 123.7666
44107 129 0.0000 4.562386 124.1488
44108 130 0.0000 4.821716 131.2056
44109 131 0.0000 5.098887 138.7478
44110 132 0.0000 5.103277 138.8672
44111 133 0.0000 5.132941 139.6744
44112 134 0.0000 5.517718 150.1447
44113 135 0.0000 5.518778 150.1736
44114 136 0.0000 5.696784 155.0174
44115 137 0.0000 5.771817 157.0591
44116 138 0.0000 5.779976 157.2811
44117 139 0.0000 5.909028 160.7928
44118 140 0.0000 6.033449 164.1785
44119 141 0.0000 6.037696 164.2941
44120 142 0.0000 6.136727 166.9888
44121 143 0.0000 6.136804 166.9909
44122 144 0.0000 6.374590 173.4614
44123 145 0.0000 6.443785 175.3443
44124 146 0.0000 6.453268 175.6023
44125 147 0.0000 6.750154 183.6810
44126 148 0.0000 6.757291 183.8752
44127 149 0.0000 6.959543 189.3788
44128 150 0.0000 7.293923 198.4777
44129 151 0.0000 7.294024 198.4805
44130 152 0.0000 7.509036 204.3313
44131 153 0.0000 7.514403 204.4773
44132 154 0.0000 7.617485 207.2823
44133 155 0.0000 7.895846 214.8569
44134 156 0.0000 14.178078 385.8051
44135 157 0.0000 15.406346 419.2280
44136 158 0.0000 16.157270 439.6617
44137
44138
44139---------------------------------------------
44140CAS-SCF STATES FOR BLOCK 1 MULT= 2 NROOTS= 1
44141---------------------------------------------
44142
44143ROOT 0: E= -529.2259587322 Eh
44144 0.97333 [ 0]: 22210000
44145 0.00897 [ 24]: 22012000
44146 0.00804 [ 70]: 21111100
44147 0.00438 [ 634]: 02210020
44148 0.00336 [ 148]: 20210200
44149
44150
44151--------------
44152DENSITY MATRIX
44153--------------
44154
44155 0 1 2 3 4 5
44156 0 1.990732 0.000000 0.000000 -0.000000 -0.000000 0.000000
44157 1 0.000000 1.982846 -0.000000 -0.000000 0.000000 -0.000000
44158 2 0.000000 -0.000000 1.972856 0.000000 -0.000000 -0.000000
44159 3 -0.000000 -0.000000 0.000000 1.000000 0.000000 0.000000
44160 4 -0.000000 0.000000 -0.000000 0.000000 0.026726 0.000000
44161 5 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.015524
44162 6 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000
44163 7 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
44164 6 7
44165 0 -0.000000 -0.000000
44166 1 0.000000 0.000000
44167 2 -0.000000 0.000000
44168 3 0.000000 0.000000
44169 4 0.000000 -0.000000
44170 5 -0.000000 0.000000
44171 6 0.009269 -0.000000
44172 7 -0.000000 0.002048
44173Trace of the electron density: 7.000000
44174Extracting Spin-Density from 2-RDM (MULT=2) ... done
44175
44176-------------------
44177SPIN-DENSITY MATRIX
44178-------------------
44179
44180 0 1 2 3 4 5
44181 0 0.000193 0.000004 0.000000 -0.000008 0.000003 -0.000238
44182 1 0.000004 -0.000003 -0.000000 -0.000002 -0.000000 -0.000045
44183 2 0.000000 -0.000000 -0.000001 -0.000000 0.000041 -0.000000
44184 3 -0.000008 -0.000002 -0.000000 0.999613 0.000001 0.000003
44185 4 0.000003 -0.000000 0.000041 0.000001 0.000001 -0.000000
44186 5 -0.000238 -0.000045 -0.000000 0.000003 -0.000000 0.000003
44187 6 -0.014807 -0.000342 0.000001 -0.000004 -0.000000 0.000001
44188 7 0.000010 -0.000252 -0.000001 -0.000000 -0.000000 -0.000000
44189 6 7
44190 0 -0.014807 0.000010
44191 1 -0.000342 -0.000252
44192 2 0.000001 -0.000001
44193 3 -0.000004 -0.000000
44194 4 -0.000000 -0.000000
44195 5 0.000001 -0.000000
44196 6 0.000194 0.000001
44197 7 0.000001 0.000000
44198Trace of the spin density: 1.000000
44199
44200-----------------
44201ENERGY COMPONENTS
44202-----------------
44203
44204One electron energy : -1017.025099246 Eh -27674.6599 eV
44205Two electron energy : 341.598379125 Eh 9295.3645 eV
44206Nuclear repulsion energy : 146.200761389 Eh 3978.3250 eV
44207 ----------------
44208 -529.225958732
44209
44210Kinetic energy : 529.180207589 Eh 14399.7255 eV
44211Potential energy : -1058.406166321 Eh -28800.6960 eV
44212Virial ratio : -2.000086457
44213 ----------------
44214 -529.225958732
44215
44216Core energy : -516.906075734 Eh -14065.7294 eV
44217
44218
44219----------------------------
44220LOEWDIN ORBITAL-COMPOSITIONS
44221----------------------------
44222
44223 0 1 2 3 4 5
44224 -79.95939 -20.65929 -11.41468 -11.33023 -11.25592 -7.50348
44225 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
44226 -------- -------- -------- -------- -------- --------
44227 0 C s 0.0 0.1 95.9 0.0 0.2 0.0
44228 0 C px 0.0 0.4 0.0 0.0 0.5 0.0
44229 0 C py 0.0 0.1 0.0 0.0 0.2 0.0
44230 0 C dz2 0.0 0.2 0.0 0.0 0.2 0.0
44231 0 C dx2y2 0.0 0.1 0.0 0.0 0.2 0.0
44232 0 C dxy 0.0 0.4 0.0 0.0 0.5 0.0
44233 0 C f+1 0.0 0.1 0.0 0.0 0.1 0.0
44234 0 C f-3 0.0 0.3 0.0 0.0 0.2 0.0
44235 1 C s 0.0 0.0 0.2 0.3 95.5 0.0
44236 1 C px 0.0 0.0 0.6 0.6 0.0 0.0
44237 1 C py 0.0 0.0 0.2 0.2 0.0 0.0
44238 1 C dz2 0.0 0.0 0.2 0.2 0.0 0.0
44239 1 C dx2y2 0.0 0.0 0.2 0.2 0.0 0.0
44240 1 C dxy 0.0 0.0 0.5 0.6 0.0 0.0
44241 1 C f-3 0.0 0.0 0.2 0.2 0.0 0.0
44242 2 C s 0.0 0.0 0.0 96.6 0.3 0.3
44243 2 C px 0.0 0.0 0.0 0.0 0.6 0.9
44244 2 C py 0.0 0.0 0.0 0.0 0.2 0.3
44245 2 C dz2 0.0 0.0 0.0 0.0 0.2 0.3
44246 2 C dx2y2 0.0 0.0 0.0 0.0 0.2 0.2
44247 2 C dxy 0.0 0.0 0.0 0.0 0.5 0.6
44248 2 C f-3 0.0 0.0 0.0 0.0 0.2 0.0
44249 3 P s 100.0 0.0 0.0 0.1 0.0 97.3
44250 3 P px 0.0 0.0 0.0 0.2 0.0 0.0
44251 3 P dz2 0.0 0.0 0.0 0.1 0.0 0.0
44252 3 P dxy 0.0 0.0 0.0 0.3 0.0 0.0
44253 3 P f-3 0.0 0.0 0.0 0.1 0.0 0.0
44254 4 O s 0.0 98.0 0.3 0.0 0.0 0.0
44255 4 O px 0.0 0.0 0.6 0.0 0.0 0.0
44256 4 O py 0.0 0.0 0.2 0.0 0.0 0.0
44257 4 O dz2 0.0 0.0 0.2 0.0 0.0 0.0
44258 4 O dx2y2 0.0 0.0 0.1 0.0 0.0 0.0
44259 4 O dxy 0.0 0.0 0.4 0.0 0.0 0.0
44260
44261 6 7 8 9 10 11
44262 -5.39532 -5.39512 -5.39413 -1.24013 -1.10046 -0.92887
44263 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
44264 -------- -------- -------- -------- -------- --------
44265 0 C s 0.0 0.0 0.0 10.6 10.6 11.3
44266 0 C px 0.0 0.0 0.0 3.4 13.3 7.0
44267 0 C py 0.0 0.0 0.0 1.2 4.5 2.4
44268 0 C dz2 0.0 0.0 0.0 1.7 0.1 0.1
44269 0 C dx2y2 0.0 0.0 0.0 1.2 0.0 0.1
44270 0 C dxy 0.0 0.0 0.0 3.8 0.1 0.2
44271 0 C f+1 0.0 0.0 0.0 0.1 0.1 0.0
44272 0 C f-3 0.0 0.0 0.0 0.3 0.1 0.1
44273 1 C s 0.0 0.0 0.0 3.0 37.2 0.3
44274 1 C px 0.0 0.0 0.0 1.5 0.0 36.0
44275 1 C py 0.0 0.0 0.0 0.5 0.0 12.2
44276 1 C dz2 0.0 0.0 0.0 0.1 0.6 0.0
44277 1 C dx2y2 0.0 0.0 0.0 0.0 0.4 0.0
44278 1 C dxy 0.0 0.0 0.0 0.1 1.3 0.0
44279 1 C f+1 0.0 0.0 0.0 0.0 0.0 0.1
44280 1 C f-3 0.0 0.0 0.0 0.0 0.0 0.3
44281 2 C s 0.2 0.0 0.0 0.3 11.7 15.3
44282 2 C px 0.3 0.0 0.0 0.3 8.1 7.1
44283 2 C py 0.1 0.0 0.0 0.1 2.8 2.4
44284 2 C dz2 0.1 0.0 0.0 0.0 0.3 0.1
44285 2 C dxz 0.0 0.1 0.0 0.0 0.0 0.0
44286 2 C dx2y2 0.1 0.0 0.1 0.0 0.3 0.1
44287 2 C dxy 0.2 0.0 0.0 0.0 0.8 0.2
44288 3 P s 0.1 0.0 0.0 0.0 0.5 1.0
44289 3 P pz 0.0 99.7 0.0 0.0 0.0 0.0
44290 3 P px 73.8 0.0 25.3 0.0 0.4 0.3
44291 3 P py 25.1 0.0 74.4 0.0 0.1 0.1
44292 3 P dz2 0.0 0.0 0.0 0.0 0.1 0.1
44293 3 P dxy 0.0 0.0 0.0 0.0 0.1 0.3
44294 4 O s 0.0 0.0 0.0 62.4 3.8 1.1
44295 4 O px 0.0 0.0 0.0 6.9 1.8 1.4
44296 4 O py 0.0 0.0 0.0 2.3 0.6 0.5
44297
44298 12 13 14 15 16 17
44299 -0.67133 -0.66488 -0.51660 -0.46545 -0.33585 -0.73848
44300 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
44301 -------- -------- -------- -------- -------- --------
44302 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
44303 0 C px 0.0 0.0 3.2 0.0 2.8 0.0
44304 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
44305 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
44306 0 C dyz 0.0 0.8 0.0 1.9 0.0 0.0
44307 0 C dx2y2 0.0 0.0 2.7 0.0 1.4 0.0
44308 0 C dxy 0.0 0.0 0.9 0.0 0.4 0.0
44309 0 C f0 0.0 0.6 0.0 0.0 0.0 0.0
44310 0 C f+2 0.0 0.2 0.0 0.0 0.0 0.0
44311 0 C f-2 0.0 0.8 0.0 0.0 0.0 0.0
44312 0 C f+3 0.0 0.0 0.2 0.0 0.0 0.0
44313 1 C s 0.1 0.0 0.0 0.0 0.0 0.9
44314 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
44315 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
44316 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
44317 1 C dz2 0.0 0.0 0.0 0.0 0.0 0.3
44318 1 C dxz 0.0 0.7 0.0 1.1 0.0 0.0
44319 1 C dyz 0.0 0.2 0.0 0.4 0.0 0.0
44320 1 C dx2y2 0.0 0.0 0.1 0.0 2.6 0.2
44321 1 C dxy 0.0 0.0 0.0 0.0 0.8 0.6
44322 1 C f0 0.0 0.1 0.0 0.1 0.0 0.0
44323 1 C f-2 0.0 0.1 0.0 0.2 0.0 0.0
44324 1 C f+3 0.0 0.0 0.5 0.0 0.0 0.0
44325 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
44326 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
44327 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
44328 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
44329 2 C dz2 0.3 0.0 0.0 0.0 0.0 0.0
44330 2 C dxz 0.0 0.2 0.0 0.9 0.0 0.0
44331 2 C dyz 0.0 0.1 0.0 0.3 0.0 0.0
44332 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
44333 2 C dxy 0.6 0.0 0.2 0.0 2.1 0.0
44334 2 C f0 0.0 0.0 0.0 0.2 0.0 0.0
44335 2 C f-2 0.0 0.0 0.0 0.2 0.0 0.0
44336 2 C f+3 0.0 0.0 0.5 0.0 0.0 0.0
44337 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
44338 3 P pz 0.0 0.1 0.0 4.6 0.0 0.0
44339 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
44340 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
44341 3 P dz2 0.0 0.0 0.0 0.0 0.0 1.1
44342 3 P dxz 0.0 0.0 0.0 1.4 0.0 0.0
44343 3 P dyz 0.0 0.0 0.0 0.5 0.0 0.0
44344 3 P dx2y2 0.0 0.0 1.2 0.0 0.5 0.8
44345 3 P dxy 0.1 0.0 0.4 0.0 0.1 2.4
44346 3 P f0 0.0 0.0 0.0 0.2 0.0 0.0
44347 3 P f+1 0.0 0.0 0.0 0.0 0.0 0.2
44348 3 P f-2 0.0 0.0 0.0 0.2 0.0 0.0
44349 3 P f+3 0.0 0.0 0.3 0.0 0.1 0.0
44350 3 P f-3 0.0 0.0 0.0 0.0 0.0 0.5
44351 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
44352 4 O dxz 0.0 0.5 0.0 0.0 0.0 0.0
44353 4 O dyz 0.0 0.2 0.0 0.0 0.0 0.0
44354 4 O dx2y2 0.0 0.0 0.2 0.0 0.3 0.0
44355
44356 18 19 20 21 22 23
44357 -1.04752 -0.61309 -0.18103 0.52662 1.06263 0.80330
44358 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927
44359 -------- -------- -------- -------- -------- --------
44360 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
44361 0 C pz 0.0 0.0 3.5 0.0 0.0 0.0
44362 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
44363 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
44364 0 C dz2 0.2 0.0 0.0 0.0 2.0 0.0
44365 0 C dxz 0.0 0.0 2.0 0.0 0.0 0.0
44366 0 C dyz 0.0 0.0 0.7 0.0 0.0 0.0
44367 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
44368 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
44369 0 C f+1 0.1 0.0 0.0 0.0 1.2 0.0
44370 0 C f-1 0.0 0.1 0.0 0.1 0.4 0.0
44371 0 C f+3 0.0 1.2 0.0 2.3 0.0 0.0
44372 0 C f-3 0.2 0.0 0.0 0.0 3.0 0.0
44373 1 C s 0.4 0.0 0.0 0.0 0.8 0.0
44374 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
44375 1 C px 0.8 0.3 0.0 1.1 1.2 0.0
44376 1 C py 0.3 0.8 0.0 3.3 0.4 0.0
44377 1 C dz2 0.1 0.0 0.0 0.0 0.2 0.1
44378 1 C dxz 0.0 0.0 1.0 0.0 0.0 0.0
44379 1 C dyz 0.0 0.0 0.3 0.0 0.0 0.0
44380 1 C dx2y2 0.1 0.8 0.0 2.1 0.2 0.1
44381 1 C dxy 0.2 0.2 0.0 0.7 0.5 0.2
44382 1 C f+3 0.0 0.1 0.0 0.6 0.0 0.0
44383 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
44384 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
44385 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
44386 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
44387 2 C dz2 0.0 0.0 0.0 0.0 0.0 0.3
44388 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
44389 2 C dyz 0.0 0.0 2.4 0.0 0.0 0.0
44390 2 C dx2y2 0.0 0.3 0.0 1.4 0.0 0.2
44391 2 C dxy 0.0 0.1 0.0 0.5 0.0 0.7
44392 2 C f-3 0.0 0.0 0.0 0.0 0.0 0.1
44393 3 P s 0.0 0.0 0.0 0.0 0.0 4.7
44394 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
44395 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
44396 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
44397 3 P dz2 0.0 0.0 0.0 0.0 0.0 1.5
44398 3 P dxz 0.0 0.0 0.1 0.0 0.0 0.0
44399 3 P dx2y2 0.0 0.0 0.0 0.1 0.0 0.9
44400 3 P dxy 0.0 0.0 0.0 0.0 0.0 2.9
44401 3 P f+1 0.0 0.0 0.0 0.0 0.0 2.4
44402 3 P f-1 0.0 0.0 0.0 0.0 0.0 0.8
44403 3 P f-3 0.0 0.0 0.0 0.0 0.0 4.2
44404 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
44405 4 O pz 0.0 0.0 2.5 0.0 0.0 0.0
44406 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
44407 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
44408 4 O dz2 0.3 0.0 0.0 0.0 1.1 0.0
44409 4 O dxz 0.0 0.0 0.1 0.0 0.0 0.0
44410 4 O dx2y2 0.2 0.2 0.0 3.0 1.1 0.0
44411 4 O dxy 0.6 0.1 0.0 1.0 3.3 0.0
44412 4 O f+1 0.0 0.0 0.0 0.0 0.1 0.0
44413 4 O f+3 0.0 0.0 0.0 0.5 0.0 0.0
44414 4 O f-3 0.1 0.0 0.0 0.0 0.6 0.0
44415
44416 24 25 26 27 28 29
44417 1.87585 0.05995 0.15984 0.22547 0.27502 0.29593
44418 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
44419 -------- -------- -------- -------- -------- --------
44420 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
44421 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
44422 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
44423 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
44424 0 C dz2 2.2 0.0 0.0 0.6 0.3 0.0
44425 0 C dxz 0.0 2.2 0.0 0.0 0.0 0.7
44426 0 C dyz 0.0 0.8 0.0 0.0 0.0 0.2
44427 0 C dx2y2 3.2 0.0 2.7 0.3 0.1 0.0
44428 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
44429 0 C f0 0.0 0.3 0.0 0.0 0.0 1.4
44430 0 C f+1 0.6 0.0 0.0 0.0 0.0 0.0
44431 0 C f-1 0.2 0.0 0.0 0.0 0.0 0.0
44432 0 C f+2 0.0 0.1 0.0 0.0 0.0 0.5
44433 0 C f-2 0.0 0.3 0.0 0.0 0.0 1.7
44434 0 C f+3 0.0 0.0 0.5 0.0 0.0 0.0
44435 0 C f-3 4.1 0.0 0.0 0.0 0.0 0.0
44436 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
44437 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
44438 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
44439 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
44440 1 C dz2 0.1 0.0 0.0 1.1 0.0 0.0
44441 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
44442 1 C dyz 0.0 3.3 0.0 0.0 0.0 0.3
44443 1 C dx2y2 0.1 0.0 3.4 0.8 0.0 0.0
44444 1 C dxy 0.2 0.0 1.1 2.4 0.1 0.0
44445 1 C f0 0.0 0.0 0.0 0.0 0.0 0.8
44446 1 C f+2 0.0 0.0 0.0 0.0 0.0 0.3
44447 1 C f-2 0.0 0.0 0.0 0.0 0.0 1.0
44448 1 C f+3 0.0 0.0 1.3 0.0 0.0 0.0
44449 2 C s 0.0 0.0 0.0 4.4 0.8 0.0
44450 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
44451 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
44452 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
44453 2 C dz2 0.0 0.0 0.0 0.5 0.8 0.0
44454 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
44455 2 C dyz 0.0 0.0 0.0 0.0 0.0 2.4
44456 2 C dx2y2 0.0 0.0 1.2 0.4 0.6 0.0
44457 2 C dxy 0.0 0.0 0.4 1.2 1.8 0.0
44458 2 C f0 0.0 0.1 0.0 0.0 0.0 0.2
44459 2 C f-2 0.0 0.1 0.0 0.0 0.0 0.2
44460 2 C f+3 0.0 0.0 0.8 0.0 0.0 0.0
44461 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
44462 3 P pz 0.0 18.7 0.0 0.0 0.0 11.1
44463 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
44464 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
44465 3 P dz2 0.0 0.0 0.0 0.7 0.6 0.0
44466 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
44467 3 P dyz 0.0 2.3 0.0 0.0 0.0 4.5
44468 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
44469 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
44470 3 P f0 0.0 0.4 0.0 0.0 0.0 0.1
44471 3 P f+2 0.0 0.2 0.0 0.0 0.0 0.0
44472 3 P f-2 0.0 0.5 0.0 0.0 0.0 0.2
44473 3 P f+3 0.0 0.0 1.4 0.0 0.0 0.0
44474 3 P f-3 0.0 0.0 0.0 0.1 0.0 0.0
44475 4 O s 1.5 0.0 0.0 2.0 4.5 0.0
44476 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
44477 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
44478 4 O py 2.1 0.0 0.9 1.2 2.4 0.0
44479 4 O dz2 4.6 0.0 0.0 0.0 0.0 0.0
44480 4 O dxz 0.0 1.2 0.0 0.0 0.0 2.4
44481 4 O dyz 0.0 0.4 0.0 0.0 0.0 0.8
44482 4 O dx2y2 10.5 0.0 0.1 0.0 0.0 0.0
44483 4 O dxy 33.3 0.0 0.0 0.0 0.0 0.0
44484 4 O f+1 1.4 0.0 0.0 0.0 0.0 0.0
44485 4 O f-1 0.5 0.0 0.0 0.0 0.0 0.0
44486 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
44487
44488 30 31 32 33 34 35
44489 0.35759 0.38215 0.38376 0.41341 0.42229 0.42552
44490 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
44491 -------- -------- -------- -------- -------- --------
44492 0 C s 1.9 0.0 0.0 6.2 0.0 0.0
44493 0 C pz 0.0 42.9 0.0 0.0 0.0 26.3
44494 0 C px 0.2 0.0 11.6 25.5 5.8 0.0
44495 0 C py 0.1 0.0 34.5 8.6 17.1 0.0
44496 0 C dz2 0.2 0.0 0.0 0.0 0.0 0.0
44497 0 C dxz 0.0 0.4 0.0 0.0 0.0 0.3
44498 0 C dyz 0.0 0.1 0.0 0.0 0.0 0.1
44499 0 C dx2y2 0.1 0.0 0.4 0.0 0.3 0.0
44500 0 C dxy 0.3 0.0 0.1 0.1 0.1 0.0
44501 0 C f0 0.0 0.1 0.0 0.0 0.0 0.1
44502 0 C f+1 0.0 0.0 0.0 0.1 0.0 0.0
44503 0 C f-2 0.0 0.2 0.0 0.0 0.0 0.1
44504 0 C f+3 0.0 0.0 0.4 0.0 0.0 0.0
44505 0 C f-3 0.0 0.0 0.0 0.2 0.0 0.0
44506 1 C s 1.8 0.0 0.0 2.6 0.0 0.0
44507 1 C pz 0.0 25.2 0.0 0.0 0.0 2.2
44508 1 C px 4.1 0.0 6.5 1.8 0.1 0.0
44509 1 C py 1.4 0.0 18.9 0.6 0.3 0.0
44510 1 C dz2 0.1 0.0 0.0 4.2 0.0 0.0
44511 1 C dxz 0.0 0.3 0.0 0.0 0.0 0.6
44512 1 C dyz 0.0 0.1 0.0 0.0 0.0 0.2
44513 1 C dx2y2 0.0 0.0 0.2 3.0 0.0 0.0
44514 1 C dxy 0.1 0.0 0.1 9.3 0.0 0.0
44515 1 C f0 0.0 0.3 0.0 0.0 0.0 0.3
44516 1 C f+2 0.0 0.1 0.0 0.0 0.0 0.1
44517 1 C f-2 0.0 0.4 0.0 0.0 0.0 0.4
44518 1 C f+3 0.0 0.0 0.6 0.0 0.4 0.0
44519 2 C s 11.4 0.0 0.0 2.1 0.0 0.0
44520 2 C pz 0.0 12.6 0.0 0.0 0.0 6.1
44521 2 C px 0.4 0.0 2.9 8.0 1.2 0.0
44522 2 C py 0.1 0.0 8.5 2.7 3.6 0.0
44523 2 C dz2 2.6 0.0 0.0 0.5 0.0 0.0
44524 2 C dx2y2 1.6 0.0 0.0 0.5 1.2 0.0
44525 2 C dxy 5.0 0.0 0.0 1.7 0.4 0.0
44526 2 C f0 0.0 0.2 0.0 0.0 0.0 0.3
44527 2 C f+2 0.0 0.1 0.0 0.0 0.0 0.1
44528 2 C f-2 0.0 0.3 0.0 0.0 0.0 0.4
44529 2 C f+3 0.0 0.0 0.6 0.0 0.8 0.0
44530 2 C f-3 0.0 0.0 0.0 0.2 0.0 0.0
44531 3 P s 33.3 0.0 0.0 5.6 0.0 0.0
44532 3 P pz 0.0 14.0 0.0 0.0 0.0 54.4
44533 3 P px 25.6 0.0 3.0 5.8 16.9 0.0
44534 3 P py 8.7 0.0 8.8 2.0 49.6 0.0
44535 3 P dz2 0.1 0.0 0.0 0.0 0.0 0.0
44536 3 P dxz 0.0 0.0 0.0 0.0 0.0 2.0
44537 3 P dyz 0.0 0.0 0.0 0.0 0.0 0.7
44538 3 P dx2y2 0.0 0.0 0.0 0.2 0.1 0.0
44539 3 P dxy 0.1 0.0 0.0 0.7 0.0 0.0
44540 3 P f-3 0.2 0.0 0.0 0.0 0.0 0.0
44541 4 O s 0.0 0.0 0.0 2.9 0.0 0.0
44542 4 O pz 0.0 1.9 0.0 0.0 0.0 3.4
44543 4 O px 0.4 0.0 0.5 3.2 0.4 0.0
44544 4 O py 0.1 0.0 1.5 1.1 1.1 0.0
44545 4 O dxz 0.0 0.4 0.0 0.0 0.0 1.2
44546 4 O dyz 0.0 0.1 0.0 0.0 0.0 0.4
44547 4 O dx2y2 0.0 0.0 0.3 0.0 0.4 0.0
44548 4 O dxy 0.0 0.0 0.1 0.1 0.1 0.0
44549 4 O f+3 0.0 0.0 0.1 0.0 0.1 0.0
44550
44551 36 37 38 39 40 41
44552 0.43901 0.43908 0.49656 0.50347 0.52411 0.60914
44553 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
44554 -------- -------- -------- -------- -------- --------
44555 0 C s 0.0 0.0 0.0 0.0 1.4 0.0
44556 0 C pz 0.0 0.0 0.0 11.4 0.0 3.7
44557 0 C px 0.0 0.0 2.5 0.0 0.4 0.0
44558 0 C py 0.0 0.0 7.3 0.0 0.1 0.0
44559 0 C dxz 0.0 0.0 0.0 0.1 0.0 1.7
44560 0 C dyz 0.0 0.0 0.0 0.0 0.0 0.6
44561 0 C dx2y2 0.0 0.0 0.1 0.0 0.2 0.0
44562 0 C dxy 0.0 0.0 0.0 0.0 0.6 0.0
44563 0 C f0 0.0 0.0 0.0 0.1 0.0 0.4
44564 0 C f+2 0.0 0.0 0.0 0.0 0.0 0.2
44565 0 C f-2 0.0 0.0 0.0 0.1 0.0 0.5
44566 1 C s 0.0 0.0 0.0 0.0 4.2 0.0
44567 1 C pz 0.0 0.0 0.0 17.2 0.0 24.5
44568 1 C px 0.0 0.0 4.0 0.0 14.4 0.0
44569 1 C py 0.0 0.0 11.7 0.0 4.9 0.0
44570 1 C dz2 0.2 0.0 0.0 0.0 0.1 0.0
44571 1 C dxz 0.0 0.1 0.0 1.3 0.0 1.5
44572 1 C dyz 0.0 0.3 0.0 0.5 0.0 0.5
44573 1 C dx2y2 0.0 0.0 3.6 0.0 0.1 0.0
44574 1 C dxy 0.2 0.0 1.2 0.0 0.3 0.0
44575 1 C f0 0.0 0.0 0.0 0.5 0.0 0.4
44576 1 C f+1 0.0 0.0 0.0 0.0 0.1 0.0
44577 1 C f+2 0.0 0.0 0.0 0.2 0.0 0.2
44578 1 C f-2 0.0 0.0 0.0 0.6 0.0 0.5
44579 1 C f+3 0.0 0.0 0.4 0.0 0.0 0.0
44580 1 C f-3 0.0 0.0 0.0 0.0 0.3 0.0
44581 2 C s 0.0 0.0 0.0 0.0 11.4 0.0
44582 2 C pz 0.0 0.0 0.0 38.6 0.0 10.5
44583 2 C px 0.0 0.0 8.7 0.0 0.6 0.0
44584 2 C py 0.0 0.0 25.7 0.0 0.2 0.0
44585 2 C dz2 5.5 0.0 0.0 0.0 2.3 0.0
44586 2 C dxz 0.0 1.8 0.0 0.1 0.0 0.5
44587 2 C dyz 0.0 5.4 0.0 0.0 0.0 0.2
44588 2 C dx2y2 0.4 0.0 1.3 0.0 1.4 0.0
44589 2 C dxy 1.3 0.0 0.4 0.0 4.4 0.0
44590 2 C f0 0.0 0.0 0.0 0.0 0.0 0.7
44591 2 C f+1 0.1 0.0 0.0 0.0 0.1 0.0
44592 2 C f+2 0.0 0.2 0.0 0.0 0.0 0.3
44593 2 C f-2 0.0 0.1 0.0 0.0 0.0 0.9
44594 2 C f-3 0.1 0.0 0.0 0.0 0.2 0.0
44595 3 P s 0.0 0.0 0.0 0.0 18.7 0.0
44596 3 P pz 0.0 0.0 0.0 18.1 0.0 2.3
44597 3 P px 0.1 0.0 2.7 0.0 4.9 0.0
44598 3 P py 0.0 0.0 8.0 0.0 1.6 0.0
44599 3 P dz2 68.2 0.0 0.0 0.0 5.9 0.0
44600 3 P dxz 0.0 23.4 0.0 2.7 0.0 28.2
44601 3 P dyz 0.0 68.6 0.0 0.9 0.0 9.6
44602 3 P dx2y2 5.7 0.0 7.0 0.0 3.8 0.0
44603 3 P dxy 17.9 0.0 2.2 0.0 11.8 0.0
44604 3 P f0 0.0 0.0 0.0 0.3 0.0 1.2
44605 3 P f+1 0.0 0.0 0.0 0.0 0.9 0.0
44606 3 P f-1 0.0 0.0 0.0 0.0 0.3 0.0
44607 3 P f+2 0.0 0.0 0.0 0.1 0.0 0.5
44608 3 P f-2 0.0 0.0 0.0 0.3 0.0 1.5
44609 3 P f+3 0.0 0.0 0.7 0.0 0.0 0.0
44610 3 P f-3 0.0 0.0 0.0 0.0 1.7 0.0
44611 4 O s 0.0 0.0 0.0 0.0 0.3 0.0
44612 4 O pz 0.0 0.0 0.0 6.7 0.0 7.2
44613 4 O px 0.0 0.0 2.9 0.0 1.7 0.0
44614 4 O py 0.0 0.0 8.5 0.0 0.6 0.0
44615 4 O dxz 0.0 0.0 0.0 0.0 0.0 1.3
44616 4 O dyz 0.0 0.0 0.0 0.0 0.0 0.4
44617 4 O dx2y2 0.0 0.0 0.5 0.0 0.0 0.0
44618 4 O dxy 0.0 0.0 0.2 0.0 0.0 0.0
44619
44620 42 43 44 45 46 47
44621 0.60996 0.65374 0.67289 0.68145 0.69071 0.70719
44622 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
44623 -------- -------- -------- -------- -------- --------
44624 0 C s 0.0 0.0 2.9 0.0 1.7 0.0
44625 0 C pz 0.0 0.0 0.0 0.0 0.0 1.4
44626 0 C px 1.0 1.7 3.0 0.0 4.5 0.0
44627 0 C py 3.0 5.0 1.0 0.0 1.6 0.0
44628 0 C dz2 0.0 0.0 25.4 0.0 8.0 0.0
44629 0 C dxz 0.0 0.0 0.0 10.6 0.0 0.7
44630 0 C dyz 0.0 0.0 0.0 31.3 0.0 0.3
44631 0 C dx2y2 1.6 0.4 0.6 0.0 2.3 0.0
44632 0 C dxy 0.5 0.1 1.9 0.0 7.2 0.0
44633 0 C f+1 0.0 0.0 0.5 0.0 0.2 0.0
44634 0 C f-1 0.0 0.0 0.2 0.0 0.1 0.0
44635 0 C f+2 0.0 0.0 0.0 0.1 0.0 0.0
44636 0 C f+3 0.6 0.3 0.0 0.0 0.0 0.0
44637 0 C f-3 0.0 0.0 0.4 0.0 1.4 0.0
44638 1 C s 0.0 0.0 4.6 0.0 5.8 0.0
44639 1 C pz 0.0 0.0 0.0 0.0 0.0 17.8
44640 1 C px 5.7 1.6 4.6 0.0 6.0 0.0
44641 1 C py 16.7 4.8 1.6 0.0 2.1 0.0
44642 1 C dz2 0.0 0.0 6.6 0.0 31.8 0.0
44643 1 C dxz 0.0 0.0 0.0 10.6 0.0 1.1
44644 1 C dyz 0.0 0.0 0.0 31.6 0.0 0.3
44645 1 C dx2y2 2.3 2.6 5.9 0.0 0.3 0.0
44646 1 C dxy 0.7 0.9 18.6 0.0 0.9 0.0
44647 1 C f0 0.0 0.0 0.0 0.0 0.0 0.1
44648 1 C f+1 0.0 0.0 0.2 0.0 0.0 0.0
44649 1 C f-2 0.0 0.0 0.0 0.0 0.0 0.2
44650 1 C f+3 0.7 0.2 0.0 0.0 0.0 0.0
44651 1 C f-3 0.0 0.0 0.1 0.0 0.3 0.0
44652 2 C s 0.0 0.0 1.8 0.0 2.6 0.0
44653 2 C pz 0.0 0.0 0.0 0.0 0.0 34.3
44654 2 C px 2.0 8.5 1.9 0.0 2.4 0.0
44655 2 C py 5.9 25.0 0.6 0.0 0.8 0.0
44656 2 C dz2 0.0 0.0 9.6 0.0 0.9 0.0
44657 2 C dxz 0.0 0.0 0.0 2.9 0.0 2.2
44658 2 C dyz 0.0 0.0 0.0 8.4 0.0 0.8
44659 2 C dx2y2 1.2 3.8 0.1 0.0 2.6 0.0
44660 2 C dxy 0.4 1.3 0.4 0.0 7.9 0.0
44661 2 C f0 0.0 0.0 0.0 0.0 0.0 0.4
44662 2 C f+2 0.0 0.0 0.0 0.3 0.0 0.2
44663 2 C f-2 0.0 0.0 0.0 0.1 0.0 0.5
44664 2 C f+3 1.6 0.1 0.0 0.0 0.0 0.0
44665 2 C f-3 0.0 0.0 0.1 0.0 0.1 0.0
44666 3 P s 0.0 0.0 0.9 0.0 1.2 0.0
44667 3 P pz 0.0 0.0 0.0 0.0 0.0 1.9
44668 3 P px 1.1 1.0 0.3 0.0 0.3 0.0
44669 3 P py 3.2 2.9 0.1 0.0 0.1 0.0
44670 3 P dz2 0.0 0.0 1.4 0.0 1.0 0.0
44671 3 P dxz 0.0 0.0 0.0 0.6 0.0 15.0
44672 3 P dyz 0.0 0.0 0.0 1.5 0.0 5.2
44673 3 P dx2y2 32.8 7.2 0.1 0.0 0.1 0.0
44674 3 P dxy 10.5 2.3 0.2 0.0 0.4 0.0
44675 3 P f0 0.0 0.0 0.0 0.0 0.0 0.2
44676 3 P f+1 0.0 0.0 0.1 0.0 0.2 0.0
44677 3 P f-1 0.1 0.0 0.0 0.0 0.1 0.0
44678 3 P f+2 0.0 0.0 0.0 0.2 0.0 0.1
44679 3 P f-2 0.0 0.0 0.0 0.1 0.0 0.2
44680 3 P f+3 2.8 0.0 0.0 0.0 0.0 0.0
44681 4 O s 0.0 0.0 2.2 0.0 3.0 0.0
44682 4 O pz 0.0 0.0 0.0 0.0 0.0 16.9
44683 4 O px 1.0 7.3 0.5 0.0 0.7 0.0
44684 4 O py 3.0 21.2 0.2 0.0 0.3 0.0
44685 4 O dz2 0.0 0.0 0.5 0.0 0.9 0.0
44686 4 O dxz 0.0 0.0 0.0 0.3 0.0 0.0
44687 4 O dyz 0.0 0.0 0.0 1.0 0.0 0.0
44688 4 O dx2y2 0.8 1.3 0.2 0.0 0.0 0.0
44689 4 O dxy 0.3 0.4 0.5 0.0 0.2 0.0
44690 4 O f+3 0.1 0.0 0.0 0.0 0.0 0.0
44691
44692 48 49 50 51 52 53
44693 0.75564 0.82072 0.83338 0.83870 0.85270 0.85747
44694 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
44695 -------- -------- -------- -------- -------- --------
44696 0 C s 9.9 9.4 11.7 0.0 0.0 1.1
44697 0 C px 0.2 4.6 4.8 3.8 0.0 0.8
44698 0 C py 0.1 1.5 1.4 12.0 0.0 0.3
44699 0 C dz2 0.4 0.8 2.2 0.0 0.0 30.1
44700 0 C dxz 0.0 0.0 0.0 0.0 9.4 0.0
44701 0 C dyz 0.0 0.0 0.0 0.0 27.8 0.0
44702 0 C dx2y2 0.4 1.5 2.2 1.6 0.0 0.9
44703 0 C dxy 1.3 4.5 6.3 0.6 0.0 3.0
44704 0 C f+1 0.0 0.5 0.1 0.0 0.0 0.0
44705 0 C f-1 0.0 0.2 0.0 0.0 0.0 0.0
44706 0 C f+2 0.0 0.0 0.0 0.0 0.2 0.0
44707 0 C f-3 0.0 0.2 0.1 0.0 0.0 0.2
44708 1 C s 7.1 7.5 1.7 0.0 0.0 1.4
44709 1 C px 1.2 2.3 1.6 7.5 0.0 1.3
44710 1 C py 0.4 0.8 0.6 21.3 0.0 0.5
44711 1 C dz2 0.4 0.5 1.1 0.0 0.0 3.6
44712 1 C dxz 0.0 0.0 0.0 0.0 1.4 0.0
44713 1 C dyz 0.0 0.0 0.0 0.0 4.1 0.0
44714 1 C dx2y2 0.0 1.6 0.3 0.0 0.0 0.1
44715 1 C dxy 0.1 4.9 1.0 0.0 0.0 0.4
44716 1 C f+1 0.1 0.3 0.1 0.0 0.0 0.6
44717 1 C f-1 0.0 0.1 0.0 0.0 0.0 0.2
44718 1 C f+2 0.0 0.0 0.0 0.0 1.7 0.0
44719 1 C f-2 0.0 0.0 0.0 0.0 0.6 0.0
44720 1 C f+3 0.0 0.0 0.0 0.2 0.0 0.0
44721 1 C f-3 0.1 0.0 0.4 0.0 0.0 1.2
44722 2 C s 4.5 6.3 3.5 0.0 0.0 1.3
44723 2 C px 3.2 7.0 17.0 2.5 0.0 1.3
44724 2 C py 1.1 2.5 5.5 8.1 0.0 0.4
44725 2 C dz2 2.1 0.9 0.0 0.0 0.0 34.6
44726 2 C dxz 0.0 0.0 0.0 0.0 11.5 0.0
44727 2 C dyz 0.0 0.0 0.0 0.0 33.6 0.0
44728 2 C dx2y2 0.8 2.7 0.1 0.7 0.0 1.2
44729 2 C dxy 2.4 8.6 0.2 0.2 0.0 3.6
44730 2 C f+1 0.1 0.5 0.2 0.0 0.0 0.0
44731 2 C f-1 0.0 0.2 0.1 0.0 0.0 0.0
44732 2 C f+3 0.0 0.0 0.0 0.4 0.0 0.0
44733 2 C f-3 0.1 0.5 0.5 0.0 0.0 0.4
44734 3 P s 10.2 2.9 4.3 0.0 0.0 0.2
44735 3 P px 2.4 2.8 3.1 0.0 0.0 0.5
44736 3 P py 0.8 0.9 1.0 0.1 0.0 0.2
44737 3 P dz2 10.2 1.2 2.6 0.0 0.0 2.7
44738 3 P dxz 0.0 0.0 0.0 0.0 1.0 0.0
44739 3 P dyz 0.0 0.0 0.0 0.0 2.9 0.0
44740 3 P dx2y2 8.0 0.1 1.9 6.3 0.0 0.1
44741 3 P dxy 25.3 0.2 6.4 1.8 0.0 0.5
44742 3 P f+1 1.7 0.0 0.0 0.0 0.0 1.3
44743 3 P f-1 0.6 0.0 0.0 0.0 0.0 0.5
44744 3 P f+2 0.0 0.0 0.0 0.0 1.9 0.0
44745 3 P f-2 0.0 0.0 0.0 0.0 0.6 0.0
44746 3 P f-3 3.9 0.4 0.0 0.0 0.0 0.5
44747 4 O s 0.0 2.1 5.2 0.0 0.0 1.3
44748 4 O px 0.2 13.4 8.7 6.5 0.0 1.1
44749 4 O py 0.1 4.4 2.5 20.7 0.0 0.4
44750 4 O dz2 0.1 1.0 0.5 0.0 0.0 1.9
44751 4 O dxz 0.0 0.0 0.0 0.0 0.8 0.0
44752 4 O dyz 0.0 0.0 0.0 0.0 2.2 0.0
44753 4 O dx2y2 0.1 0.0 0.3 4.1 0.0 0.1
44754 4 O dxy 0.4 0.1 0.6 1.4 0.0 0.3
44755 4 O f-3 0.0 0.0 0.1 0.0 0.0 0.0
44756
44757 54 55 56 57 58 59
44758 0.89808 0.99330 1.09507 1.14399 1.14913 1.15733
44759 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
44760 -------- -------- -------- -------- -------- --------
44761 0 C s 0.0 21.3 0.0 0.1 0.0 0.0
44762 0 C pz 12.8 0.0 0.0 0.0 0.0 2.1
44763 0 C px 0.0 1.2 0.1 0.1 0.0 0.0
44764 0 C py 0.0 0.4 0.4 0.0 0.0 0.0
44765 0 C dz2 0.0 0.4 0.0 7.7 0.0 0.0
44766 0 C dxz 4.5 0.0 0.0 0.0 2.9 13.5
44767 0 C dyz 1.5 0.0 0.0 0.0 8.1 4.8
44768 0 C dx2y2 0.0 0.5 20.4 0.3 0.0 0.0
44769 0 C dxy 0.0 1.4 6.7 1.0 0.0 0.0
44770 0 C f0 0.2 0.0 0.0 0.0 0.0 0.5
44771 0 C f+1 0.0 0.5 0.0 1.1 0.0 0.0
44772 0 C f-1 0.0 0.2 0.0 0.4 0.0 0.0
44773 0 C f+2 0.1 0.0 0.0 0.0 2.2 0.2
44774 0 C f-2 0.3 0.0 0.0 0.0 0.7 0.6
44775 0 C f-3 0.0 0.9 0.0 1.3 0.0 0.0
44776 1 C s 0.0 18.4 0.0 1.0 0.0 0.0
44777 1 C pz 14.0 0.0 0.0 0.0 0.0 2.4
44778 1 C px 0.0 11.9 0.9 0.3 0.0 0.0
44779 1 C py 0.0 4.0 2.7 0.1 0.0 0.0
44780 1 C dz2 0.0 1.5 0.0 27.1 0.0 0.0
44781 1 C dxz 0.7 0.0 0.0 0.0 11.1 13.5
44782 1 C dyz 0.2 0.0 0.0 0.0 31.5 5.0
44783 1 C dx2y2 0.0 0.7 15.1 3.1 0.0 0.0
44784 1 C dxy 0.0 2.3 4.9 9.6 0.0 0.0
44785 1 C f+1 0.0 0.4 0.0 0.0 0.0 0.0
44786 1 C f-1 0.0 0.1 0.0 0.0 0.0 0.0
44787 1 C f+3 0.0 0.0 0.9 0.0 0.0 0.0
44788 1 C f-3 0.0 0.5 0.0 0.1 0.0 0.0
44789 2 C s 0.0 2.6 0.0 2.6 0.0 0.0
44790 2 C pz 1.9 0.0 0.0 0.0 0.0 4.3
44791 2 C px 0.0 6.5 1.1 0.1 0.0 0.0
44792 2 C py 0.0 2.2 3.2 0.0 0.0 0.0
44793 2 C dz2 0.0 0.2 0.0 19.3 0.0 0.0
44794 2 C dxz 1.7 0.0 0.0 0.0 6.4 14.2
44795 2 C dyz 0.6 0.0 0.0 0.0 18.1 5.1
44796 2 C dx2y2 0.0 0.7 13.2 1.1 0.0 0.0
44797 2 C dxy 0.0 2.2 4.2 3.4 0.0 0.0
44798 2 C f0 0.0 0.0 0.0 0.0 0.0 0.3
44799 2 C f+1 0.0 0.3 0.0 0.4 0.0 0.0
44800 2 C f-1 0.0 0.1 0.1 0.2 0.0 0.0
44801 2 C f+2 0.0 0.0 0.0 0.0 1.6 0.1
44802 2 C f-2 0.0 0.0 0.0 0.0 0.5 0.3
44803 2 C f+3 0.0 0.0 1.7 0.0 0.0 0.0
44804 2 C f-3 0.0 0.7 0.0 1.7 0.0 0.0
44805 3 P s 0.0 4.6 0.0 0.1 0.0 0.0
44806 3 P pz 0.1 0.0 0.0 0.0 0.0 2.4
44807 3 P px 0.0 1.2 0.4 0.0 0.0 0.0
44808 3 P py 0.0 0.4 1.1 0.0 0.0 0.0
44809 3 P dz2 0.0 0.8 0.0 1.1 0.0 0.0
44810 3 P dxz 1.9 0.0 0.0 0.0 0.4 3.5
44811 3 P dyz 0.6 0.0 0.0 0.0 1.1 1.1
44812 3 P dx2y2 0.0 0.7 3.9 0.1 0.0 0.0
44813 3 P dxy 0.0 2.3 1.2 0.3 0.0 0.0
44814 3 P f0 0.1 0.0 0.0 0.0 0.0 5.1
44815 3 P f+1 0.0 1.4 0.2 4.7 0.0 0.0
44816 3 P f-1 0.0 0.5 0.5 1.6 0.0 0.0
44817 3 P f+2 0.0 0.0 0.0 0.0 7.2 2.0
44818 3 P f-2 0.1 0.0 0.0 0.0 2.4 6.0
44819 3 P f+3 0.0 0.0 9.1 0.0 0.0 0.0
44820 3 P f-3 0.0 4.0 0.0 2.6 0.0 0.0
44821 4 O s 0.0 0.1 0.0 0.7 0.0 0.0
44822 4 O pz 51.7 0.0 0.0 0.0 0.0 8.3
44823 4 O px 0.0 0.3 0.4 0.4 0.0 0.0
44824 4 O py 0.0 0.1 1.1 0.2 0.0 0.0
44825 4 O dz2 0.0 0.3 0.0 4.9 0.0 0.0
44826 4 O dxz 4.8 0.0 0.0 0.0 1.4 3.3
44827 4 O dyz 1.6 0.0 0.0 0.0 4.2 1.1
44828 4 O dx2y2 0.0 0.3 5.0 0.2 0.0 0.0
44829 4 O dxy 0.0 0.9 1.6 0.6 0.0 0.0
44830
44831 60 61 62 63 64 65
44832 1.20745 1.35014 1.35806 1.44048 1.46369 1.46376
44833 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
44834 -------- -------- -------- -------- -------- --------
44835 0 C s 4.7 0.0 0.0 4.4 0.0 0.0
44836 0 C pz 0.0 0.0 0.2 0.0 0.0 0.0
44837 0 C px 1.1 0.2 0.0 5.3 0.0 0.0
44838 0 C py 0.4 0.5 0.0 1.8 0.0 0.0
44839 0 C dz2 2.0 0.0 0.0 0.1 0.0 0.0
44840 0 C dxz 0.0 0.0 9.0 0.0 0.0 0.0
44841 0 C dyz 0.0 0.0 3.1 0.0 0.0 0.0
44842 0 C dx2y2 0.3 7.2 0.0 0.0 0.0 0.0
44843 0 C dxy 1.0 2.4 0.0 0.1 0.0 0.0
44844 0 C f0 0.0 0.0 0.1 0.0 0.0 0.0
44845 0 C f+1 0.0 0.0 0.0 1.0 0.0 0.0
44846 0 C f-1 0.0 0.1 0.0 0.3 0.0 0.0
44847 0 C f-2 0.0 0.0 0.1 0.0 0.0 0.0
44848 0 C f+3 0.0 1.1 0.0 0.0 0.0 0.0
44849 0 C f-3 0.3 0.0 0.0 2.6 0.0 0.0
44850 1 C s 4.1 0.0 0.0 11.5 0.0 0.1
44851 1 C pz 0.0 0.0 7.1 0.0 0.0 0.0
44852 1 C px 10.9 2.4 0.0 6.6 0.0 0.1
44853 1 C py 3.7 7.0 0.0 2.3 0.0 0.0
44854 1 C dz2 4.1 0.0 0.0 0.7 0.0 0.0
44855 1 C dxz 0.0 0.0 2.3 0.0 0.0 0.0
44856 1 C dyz 0.0 0.0 0.8 0.0 0.0 0.0
44857 1 C dx2y2 0.2 0.7 0.0 0.5 0.0 0.0
44858 1 C dxy 0.8 0.2 0.0 1.5 0.0 0.0
44859 1 C f0 0.0 0.0 1.1 0.0 0.0 0.0
44860 1 C f+1 0.4 0.1 0.0 0.5 0.0 0.0
44861 1 C f-1 0.2 0.2 0.0 0.2 0.0 0.0
44862 1 C f+2 0.0 0.0 0.5 0.0 0.0 0.0
44863 1 C f-2 0.0 0.0 1.4 0.0 0.0 0.0
44864 1 C f+3 0.0 3.5 0.0 0.0 0.0 0.0
44865 1 C f-3 1.0 0.0 0.0 0.9 0.0 0.0
44866 2 C s 32.1 0.0 0.0 2.3 0.0 0.0
44867 2 C pz 0.0 0.0 4.3 0.0 0.0 0.0
44868 2 C px 3.0 0.8 0.0 1.3 0.0 0.0
44869 2 C py 1.0 2.5 0.0 0.4 0.0 0.0
44870 2 C dz2 1.2 0.0 0.0 1.1 0.0 0.1
44871 2 C dxz 0.0 0.0 7.4 0.0 0.0 0.0
44872 2 C dyz 0.0 0.0 2.5 0.0 0.0 0.0
44873 2 C dx2y2 2.0 10.8 0.0 0.8 0.0 0.0
44874 2 C dxy 6.1 3.4 0.0 2.5 0.0 0.0
44875 2 C f0 0.0 0.0 1.5 0.0 0.0 0.0
44876 2 C f+1 2.1 0.1 0.0 0.0 0.0 0.1
44877 2 C f-1 0.7 0.2 0.0 0.0 0.0 0.0
44878 2 C f+2 0.0 0.0 0.6 0.0 0.2 0.0
44879 2 C f-2 0.0 0.0 1.8 0.0 0.1 0.0
44880 2 C f+3 0.0 3.1 0.0 0.0 0.0 0.0
44881 2 C f-3 2.3 0.0 0.0 0.0 0.0 0.1
44882 3 P s 1.8 0.0 0.0 1.0 0.0 0.0
44883 3 P pz 0.0 0.0 1.0 0.0 0.0 0.0
44884 3 P px 0.6 0.5 0.0 0.4 0.0 0.0
44885 3 P py 0.2 1.4 0.0 0.1 0.0 0.0
44886 3 P dz2 1.2 0.0 0.0 1.4 0.0 74.1
44887 3 P dxz 0.0 0.0 26.4 0.0 24.6 0.0
44888 3 P dyz 0.0 0.0 9.0 0.0 72.2 0.0
44889 3 P dx2y2 0.7 23.4 0.0 0.2 0.0 5.3
44890 3 P dxy 2.0 7.5 0.0 0.6 0.0 16.6
44891 3 P f0 0.0 0.0 5.1 0.0 0.0 0.0
44892 3 P f+1 0.0 0.3 0.0 0.4 0.0 1.5
44893 3 P f-1 0.0 0.9 0.0 0.1 0.0 0.5
44894 3 P f+2 0.0 0.0 1.9 0.0 2.2 0.0
44895 3 P f-2 0.0 0.0 6.0 0.0 0.7 0.0
44896 3 P f+3 0.0 15.7 0.0 0.0 0.0 0.0
44897 3 P f-3 1.9 0.0 0.0 1.9 0.0 0.9
44898 4 O s 2.4 0.0 0.0 38.1 0.0 0.4
44899 4 O pz 0.0 0.0 2.2 0.0 0.0 0.0
44900 4 O px 2.3 0.1 0.0 4.6 0.0 0.0
44901 4 O py 0.8 0.4 0.0 1.6 0.0 0.0
44902 4 O dz2 0.2 0.0 0.0 0.0 0.0 0.0
44903 4 O dxz 0.0 0.0 3.4 0.0 0.0 0.0
44904 4 O dyz 0.0 0.0 1.1 0.0 0.0 0.0
44905 4 O dx2y2 0.0 2.5 0.0 0.2 0.0 0.0
44906 4 O dxy 0.1 0.8 0.0 0.6 0.0 0.0
44907
44908 66 67 68 69 70 71
44909 1.56434 1.58430 1.58434 1.60101 1.60874 1.62127
44910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
44911 -------- -------- -------- -------- -------- --------
44912 0 C s 0.5 0.0 0.0 0.0 1.6 0.0
44913 0 C pz 0.0 0.0 0.0 0.0 0.0 9.3
44914 0 C px 4.1 0.0 0.0 3.3 6.1 0.0
44915 0 C py 1.4 0.0 0.0 9.7 2.1 0.0
44916 0 C dz2 0.1 0.0 0.0 0.0 0.1 0.0
44917 0 C dxz 0.0 0.0 0.0 0.0 0.0 12.1
44918 0 C dyz 0.0 0.0 0.0 0.0 0.0 4.1
44919 0 C dx2y2 0.6 0.0 0.0 8.4 0.9 0.0
44920 0 C dxy 1.8 0.0 0.0 2.7 2.6 0.0
44921 0 C f0 0.0 0.0 0.0 0.0 0.0 0.4
44922 0 C f+1 0.4 0.0 0.0 0.0 1.3 0.0
44923 0 C f-1 0.1 0.0 0.0 0.1 0.4 0.0
44924 0 C f+2 0.0 0.0 0.0 0.0 0.0 0.2
44925 0 C f-2 0.0 0.0 0.0 0.0 0.0 0.5
44926 0 C f+3 0.0 0.0 0.0 1.9 0.0 0.0
44927 0 C f-3 2.4 0.0 0.0 0.0 6.3 0.0
44928 1 C s 2.0 0.0 0.0 0.0 2.2 0.0
44929 1 C pz 0.0 0.0 0.0 0.0 0.0 6.4
44930 1 C px 2.8 0.0 0.0 1.6 9.9 0.0
44931 1 C py 0.9 0.0 0.0 4.7 3.3 0.0
44932 1 C dz2 0.9 0.0 0.0 0.0 1.1 0.0
44933 1 C dxz 0.0 0.0 0.0 0.0 0.0 10.7
44934 1 C dyz 0.0 0.0 0.0 0.0 0.0 3.6
44935 1 C dx2y2 0.2 0.0 0.0 13.2 0.3 0.0
44936 1 C dxy 0.6 0.0 0.0 4.3 1.0 0.0
44937 1 C f0 0.0 0.0 0.0 0.0 0.0 0.8
44938 1 C f+1 0.5 0.0 0.0 0.0 1.6 0.0
44939 1 C f-1 0.2 0.0 0.0 0.1 0.5 0.0
44940 1 C f+2 0.0 0.0 0.0 0.0 0.0 0.3
44941 1 C f-2 0.0 0.0 0.0 0.0 0.0 1.0
44942 1 C f+3 0.0 0.0 0.0 2.0 0.0 0.0
44943 1 C f-3 0.4 0.0 0.0 0.0 1.7 0.0
44944 2 C s 1.6 0.0 0.0 0.0 1.5 0.0
44945 2 C pz 0.0 0.0 0.0 0.0 0.0 4.6
44946 2 C px 0.3 0.0 0.0 1.4 2.9 0.0
44947 2 C py 0.1 0.0 0.0 4.2 1.0 0.0
44948 2 C dz2 0.7 0.0 0.0 0.0 0.7 0.0
44949 2 C dxz 0.0 0.0 0.0 0.0 0.0 3.2
44950 2 C dyz 0.0 0.0 0.0 0.0 0.0 1.1
44951 2 C dx2y2 0.6 0.0 0.0 2.8 0.2 0.0
44952 2 C dxy 1.8 0.0 0.0 0.9 0.7 0.0
44953 2 C f0 0.0 0.3 0.0 0.0 0.0 0.0
44954 2 C f+1 0.8 0.0 0.1 0.0 0.0 0.0
44955 2 C f-1 0.3 0.0 0.4 0.0 0.0 0.0
44956 2 C f-2 0.0 0.1 0.0 0.0 0.0 0.1
44957 2 C f+3 0.0 0.0 0.0 0.3 0.0 0.0
44958 2 C f-3 0.8 0.0 0.0 0.0 0.8 0.0
44959 3 P s 1.1 0.0 0.0 0.0 1.5 0.0
44960 3 P pz 0.0 0.0 0.0 0.0 0.0 0.2
44961 3 P px 1.0 0.0 0.0 0.1 1.6 0.0
44962 3 P py 0.3 0.0 0.0 0.2 0.5 0.0
44963 3 P dz2 9.7 0.0 0.0 0.0 8.2 0.0
44964 3 P dxz 0.0 0.0 0.0 0.0 0.0 20.0
44965 3 P dyz 0.0 0.0 0.0 0.0 0.0 6.9
44966 3 P dx2y2 9.7 0.0 0.1 23.7 5.3 0.0
44967 3 P dxy 31.2 0.0 0.0 7.3 16.9 0.0
44968 3 P f0 0.0 62.5 0.0 0.0 0.0 0.3
44969 3 P f+1 0.5 0.0 23.7 0.0 2.2 0.0
44970 3 P f-1 0.2 0.0 69.6 0.0 0.8 0.0
44971 3 P f+2 0.0 8.9 0.0 0.0 0.0 0.2
44972 3 P f-2 0.0 28.0 0.0 0.0 0.0 0.8
44973 3 P f+3 0.0 0.0 6.0 1.0 0.0 0.0
44974 4 O s 10.0 0.0 0.0 0.0 2.8 0.0
44975 4 O pz 0.0 0.0 0.0 0.0 0.0 6.7
44976 4 O px 4.8 0.0 0.0 0.6 4.0 0.0
44977 4 O py 1.7 0.0 0.0 1.6 1.4 0.0
44978 4 O dz2 0.6 0.0 0.0 0.0 1.1 0.0
44979 4 O dxz 0.0 0.0 0.0 0.0 0.0 4.5
44980 4 O dyz 0.0 0.0 0.0 0.0 0.0 1.6
44981 4 O dx2y2 0.5 0.0 0.0 2.6 0.7 0.0
44982 4 O dxy 1.7 0.0 0.0 0.8 2.1 0.0
44983 4 O f0 0.0 0.0 0.0 0.0 0.0 0.1
44984 4 O f-2 0.0 0.0 0.0 0.0 0.0 0.1
44985 4 O f+3 0.0 0.0 0.0 0.3 0.0 0.0
44986
44987 72 73 74 75 76 77
44988 1.70150 1.70596 1.83315 1.84251 1.84744 1.85755
44989 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
44990 -------- -------- -------- -------- -------- --------
44991 0 C s 0.0 0.5 3.1 0.0 0.0 0.0
44992 0 C pz 0.0 0.0 0.0 0.0 12.9 0.0
44993 0 C px 0.0 0.7 0.3 0.0 0.0 3.3
44994 0 C py 0.0 0.2 0.1 0.0 0.0 9.5
44995 0 C dz2 0.0 0.1 2.2 0.0 0.0 0.0
44996 0 C dxz 0.1 0.0 0.0 1.8 1.5 0.0
44997 0 C dyz 0.2 0.0 0.0 5.7 0.4 0.0
44998 0 C dx2y2 0.0 0.0 1.6 0.0 0.0 1.2
44999 0 C dxy 0.0 0.0 4.7 0.0 0.0 0.4
45000 0 C f+1 0.0 2.1 1.0 0.0 0.0 0.0
45001 0 C f-1 0.0 0.7 0.3 0.0 0.0 0.0
45002 0 C f+2 1.9 0.0 0.0 2.3 0.0 0.0
45003 0 C f-2 0.6 0.0 0.0 0.7 0.1 0.0
45004 0 C f-3 0.0 0.0 0.8 0.0 0.0 0.0
45005 1 C s 0.0 0.4 0.3 0.0 0.0 0.0
45006 1 C pz 0.0 0.0 0.0 0.0 0.8 0.0
45007 1 C px 0.0 0.9 1.8 0.0 0.0 0.2
45008 1 C py 0.0 0.3 0.6 0.0 0.0 0.7
45009 1 C dz2 0.0 1.2 2.5 0.0 0.0 0.0
45010 1 C dxz 0.2 0.0 0.0 1.6 13.1 0.0
45011 1 C dyz 0.5 0.0 0.0 3.5 4.9 0.0
45012 1 C dx2y2 0.0 0.0 0.4 0.0 0.0 13.3
45013 1 C dxy 0.0 0.0 1.6 0.0 0.0 4.1
45014 1 C f0 0.0 0.0 0.0 0.0 0.2 0.0
45015 1 C f+1 0.0 0.1 0.6 0.0 0.0 0.0
45016 1 C f-1 0.0 0.0 0.2 0.0 0.0 0.0
45017 1 C f+2 1.3 0.0 0.0 0.1 0.1 0.0
45018 1 C f-2 0.4 0.0 0.0 0.1 0.2 0.0
45019 1 C f+3 0.0 0.0 0.0 0.0 0.0 0.5
45020 1 C f-3 0.0 2.1 2.8 0.0 0.0 0.0
45021 2 C s 0.0 0.4 2.5 0.0 0.0 0.0
45022 2 C pz 0.0 0.0 0.0 0.0 12.8 0.0
45023 2 C px 0.0 0.2 0.5 0.0 0.0 3.2
45024 2 C py 0.0 0.1 0.2 0.0 0.0 9.4
45025 2 C dz2 0.0 3.2 5.2 0.0 0.0 0.0
45026 2 C dxz 1.6 0.0 0.0 0.8 3.4 0.0
45027 2 C dyz 4.5 0.0 0.0 2.9 1.0 0.0
45028 2 C dx2y2 0.0 0.8 0.0 0.0 0.0 3.6
45029 2 C dxy 0.0 2.7 0.1 0.0 0.0 1.2
45030 2 C f0 0.0 0.0 0.0 0.0 0.2 0.0
45031 2 C f+1 0.0 1.2 0.0 0.0 0.0 0.0
45032 2 C f-1 0.0 0.4 0.0 0.0 0.0 0.0
45033 2 C f+2 2.3 0.0 0.0 0.0 0.1 0.0
45034 2 C f-2 0.7 0.0 0.0 0.0 0.2 0.0
45035 2 C f+3 0.0 0.0 0.0 0.0 0.0 0.4
45036 2 C f-3 0.0 1.2 0.0 0.0 0.0 0.0
45037 3 P s 0.0 0.1 0.3 0.0 0.0 0.0
45038 3 P pz 0.0 0.0 0.0 0.0 0.8 0.0
45039 3 P px 0.0 0.0 0.3 0.0 0.0 0.2
45040 3 P py 0.0 0.0 0.1 0.0 0.0 0.6
45041 3 P dz2 0.0 1.6 0.2 0.0 0.0 0.0
45042 3 P dxz 0.7 0.0 0.0 0.0 21.6 0.0
45043 3 P dyz 1.9 0.0 0.0 0.5 7.2 0.0
45044 3 P dx2y2 0.0 0.2 0.2 0.0 0.0 22.5
45045 3 P dxy 0.0 0.8 0.3 0.0 0.0 7.2
45046 3 P f0 0.0 0.0 0.0 0.0 6.0 0.0
45047 3 P f+1 0.0 29.5 3.5 0.0 0.0 0.3
45048 3 P f-1 0.0 10.1 1.2 0.0 0.0 0.6
45049 3 P f+2 51.3 0.0 0.0 9.3 2.9 0.0
45050 3 P f-2 16.3 0.0 0.0 3.5 7.7 0.0
45051 3 P f+3 0.0 0.0 0.0 0.0 0.0 15.7
45052 3 P f-3 0.0 25.0 8.5 0.0 0.0 0.0
45053 4 O s 0.0 0.2 0.2 0.0 0.0 0.0
45054 4 O pz 0.0 0.0 0.0 0.0 0.5 0.0
45055 4 O px 0.0 0.4 0.2 0.0 0.0 0.1
45056 4 O py 0.0 0.1 0.1 0.0 0.0 0.3
45057 4 O dz2 0.0 11.4 44.6 0.0 0.0 0.0
45058 4 O dxz 3.9 0.0 0.0 16.7 1.0 0.0
45059 4 O dyz 11.5 0.0 0.0 50.4 0.1 0.0
45060 4 O dx2y2 0.0 0.2 1.7 0.0 0.0 0.6
45061 4 O dxy 0.0 0.7 5.3 0.0 0.0 0.3
45062 4 O f0 0.0 0.0 0.0 0.0 0.1 0.0
45063 4 O f-2 0.0 0.0 0.0 0.0 0.2 0.0
45064 4 O f+3 0.0 0.0 0.0 0.0 0.0 0.4
45065
45066 78 79 80 81 82 83
45067 1.87956 2.02613 2.03496 2.09147 2.19125 2.19605
45068 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45069 -------- -------- -------- -------- -------- --------
45070 0 C s 6.8 0.0 0.0 3.7 0.0 0.0
45071 0 C pz 0.0 8.4 0.0 0.0 14.6 0.0
45072 0 C px 3.5 0.0 2.2 1.6 0.0 3.5
45073 0 C py 1.3 0.0 6.5 0.5 0.0 10.4
45074 0 C dz2 5.8 0.0 0.0 1.1 0.0 0.0
45075 0 C dxz 0.0 0.1 0.0 0.0 2.5 0.0
45076 0 C dyz 0.0 0.0 0.0 0.0 0.8 0.0
45077 0 C dx2y2 1.5 0.0 0.1 0.7 0.0 2.5
45078 0 C dxy 4.9 0.0 0.0 2.1 0.0 0.8
45079 0 C f0 0.0 0.4 0.0 0.0 0.1 0.0
45080 0 C f+1 2.4 0.0 0.0 0.4 0.0 0.0
45081 0 C f-1 0.8 0.0 0.1 0.1 0.0 0.0
45082 0 C f+2 0.0 0.1 0.0 0.0 0.0 0.0
45083 0 C f-2 0.0 0.5 0.0 0.0 0.1 0.0
45084 0 C f+3 0.0 0.0 1.0 0.0 0.0 0.2
45085 0 C f-3 1.3 0.0 0.0 0.2 0.0 0.0
45086 1 C s 1.1 0.0 0.0 0.8 0.0 0.0
45087 1 C pz 0.0 7.3 0.0 0.0 22.8 0.0
45088 1 C px 4.2 0.0 1.9 0.6 0.0 5.7
45089 1 C py 1.4 0.0 5.7 0.2 0.0 16.8
45090 1 C dz2 0.1 0.0 0.0 1.1 0.0 0.0
45091 1 C dxz 0.0 1.3 0.0 0.0 0.1 0.0
45092 1 C dyz 0.0 0.4 0.0 0.0 0.0 0.0
45093 1 C dx2y2 0.3 0.0 1.3 0.5 0.0 0.1
45094 1 C dxy 1.3 0.0 0.4 1.5 0.0 0.0
45095 1 C f0 0.0 0.0 0.0 0.0 1.0 0.0
45096 1 C f+1 3.2 0.0 0.0 0.9 0.0 0.0
45097 1 C f-1 1.1 0.0 0.0 0.3 0.0 0.1
45098 1 C f+2 0.0 0.0 0.0 0.0 0.4 0.0
45099 1 C f-2 0.0 0.0 0.0 0.0 1.1 0.0
45100 1 C f+3 0.0 0.0 0.0 0.0 0.0 2.3
45101 1 C f-3 5.3 0.0 0.0 1.5 0.0 0.0
45102 2 C s 4.5 0.0 0.0 5.8 0.0 0.0
45103 2 C pz 0.0 0.7 0.0 0.0 19.4 0.0
45104 2 C px 4.3 0.0 0.2 7.5 0.0 4.9
45105 2 C py 1.4 0.0 0.6 2.5 0.0 14.4
45106 2 C dz2 0.0 0.0 0.0 1.2 0.0 0.0
45107 2 C dxz 0.0 12.8 0.0 0.0 0.1 0.0
45108 2 C dyz 0.0 4.4 0.0 0.0 0.0 0.0
45109 2 C dx2y2 0.5 0.0 12.7 1.2 0.0 0.0
45110 2 C dxy 1.4 0.0 4.1 3.7 0.0 0.0
45111 2 C f0 0.0 0.3 0.0 0.0 0.5 0.0
45112 2 C f+1 0.4 0.0 0.0 1.3 0.0 0.0
45113 2 C f-1 0.1 0.0 0.0 0.4 0.0 0.1
45114 2 C f+2 0.0 0.1 0.0 0.0 0.2 0.0
45115 2 C f-2 0.0 0.4 0.0 0.0 0.6 0.0
45116 2 C f+3 0.0 0.0 0.8 0.0 0.0 1.2
45117 2 C f-3 1.3 0.0 0.0 2.7 0.0 0.0
45118 3 P s 0.3 0.0 0.0 2.5 0.0 0.0
45119 3 P pz 0.0 27.9 0.0 0.0 28.0 0.0
45120 3 P px 1.9 0.0 6.9 1.3 0.0 7.2
45121 3 P py 0.7 0.0 20.3 0.5 0.0 21.2
45122 3 P dz2 0.2 0.0 0.0 1.1 0.0 0.0
45123 3 P dxz 0.0 2.0 0.0 0.0 0.0 0.0
45124 3 P dyz 0.0 0.7 0.0 0.0 0.0 0.0
45125 3 P dx2y2 0.1 0.0 2.0 0.8 0.0 0.0
45126 3 P dxy 0.3 0.0 0.6 2.4 0.0 0.0
45127 3 P f0 0.0 11.6 0.0 0.0 0.0 0.0
45128 3 P f+1 8.3 0.0 0.5 7.9 0.0 0.0
45129 3 P f-1 2.9 0.0 1.3 2.7 0.0 0.0
45130 3 P f+2 0.0 4.9 0.0 0.0 0.0 0.0
45131 3 P f-2 0.0 15.4 0.0 0.0 0.0 0.0
45132 3 P f+3 0.0 0.0 30.4 0.0 0.0 0.0
45133 3 P f-3 8.9 0.0 0.0 20.3 0.0 0.0
45134 4 O s 2.9 0.0 0.0 5.9 0.0 0.0
45135 4 O pz 0.0 0.1 0.0 0.0 0.6 0.0
45136 4 O px 1.6 0.0 0.0 5.1 0.0 0.2
45137 4 O py 0.6 0.0 0.1 1.8 0.0 0.5
45138 4 O dz2 9.7 0.0 0.0 2.9 0.0 0.0
45139 4 O dxz 0.0 0.1 0.0 0.0 5.2 0.0
45140 4 O dyz 0.0 0.0 0.0 0.0 1.8 0.0
45141 4 O dx2y2 0.4 0.0 0.1 0.2 0.0 5.8
45142 4 O dxy 1.1 0.0 0.0 0.5 0.0 1.9
45143 4 O f+3 0.0 0.0 0.0 0.0 0.0 0.1
45144
45145 84 85 86 87 88 89
45146 2.22183 2.31517 2.31807 2.45211 2.48201 2.50702
45147 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45148 -------- -------- -------- -------- -------- --------
45149 0 C s 11.3 0.0 0.0 1.3 2.5 0.0
45150 0 C pz 0.0 21.2 0.0 0.0 0.0 2.2
45151 0 C px 0.7 0.0 5.2 0.7 0.0 0.0
45152 0 C py 0.2 0.0 15.7 0.2 0.0 0.0
45153 0 C dz2 3.5 0.0 0.0 0.4 1.8 0.0
45154 0 C dxz 0.0 8.4 0.0 0.0 0.0 0.0
45155 0 C dyz 0.0 2.8 0.0 0.0 0.0 0.0
45156 0 C dx2y2 2.7 0.0 8.1 0.3 1.3 0.0
45157 0 C dxy 8.4 0.0 2.6 1.1 4.1 0.0
45158 0 C f0 0.0 5.1 0.0 0.0 0.0 0.1
45159 0 C f+1 0.0 0.0 0.2 0.7 0.0 0.0
45160 0 C f-1 0.0 0.0 0.6 0.2 0.0 0.0
45161 0 C f+2 0.0 2.0 0.0 0.0 0.0 0.0
45162 0 C f-2 0.0 6.3 0.0 0.0 0.0 0.1
45163 0 C f+3 0.0 0.0 12.0 0.0 0.0 0.0
45164 0 C f-3 0.0 0.0 0.0 1.6 0.1 0.0
45165 1 C s 21.1 0.0 0.0 4.2 8.7 0.0
45166 1 C pz 0.0 3.4 0.0 0.0 0.0 2.0
45167 1 C px 0.1 0.0 0.8 3.5 6.4 0.0
45168 1 C py 0.0 0.0 2.4 1.2 2.2 0.0
45169 1 C dz2 2.1 0.0 0.0 0.4 1.9 0.0
45170 1 C dxz 0.0 0.4 0.0 0.0 0.0 2.6
45171 1 C dyz 0.0 0.1 0.0 0.0 0.0 0.9
45172 1 C dx2y2 1.5 0.0 0.4 0.3 1.3 0.0
45173 1 C dxy 4.8 0.0 0.1 1.0 4.1 0.0
45174 1 C f0 0.0 0.3 0.0 0.0 0.0 0.0
45175 1 C f+1 0.1 0.0 0.0 1.5 1.3 0.0
45176 1 C f-1 0.0 0.0 0.0 0.5 0.4 0.0
45177 1 C f+2 0.0 0.1 0.0 0.0 0.0 0.0
45178 1 C f-2 0.0 0.3 0.0 0.0 0.0 0.0
45179 1 C f+3 0.0 0.0 0.6 0.0 0.0 0.0
45180 1 C f-3 0.2 0.0 0.0 3.3 2.1 0.0
45181 2 C s 13.8 0.0 0.0 2.2 9.8 0.0
45182 2 C pz 0.0 2.0 0.0 0.0 0.0 35.2
45183 2 C px 3.3 0.0 0.6 2.4 8.2 0.0
45184 2 C py 1.1 0.0 1.7 0.8 2.7 0.0
45185 2 C dz2 1.8 0.0 0.0 0.2 1.0 0.0
45186 2 C dxz 0.0 0.2 0.0 0.0 0.0 3.3
45187 2 C dyz 0.0 0.1 0.0 0.0 0.0 1.1
45188 2 C dx2y2 1.4 0.0 0.1 0.1 0.7 0.0
45189 2 C dxy 4.3 0.0 0.0 0.4 2.3 0.0
45190 2 C f0 0.0 0.1 0.0 0.0 0.0 4.7
45191 2 C f+1 0.2 0.0 0.0 0.6 5.0 0.0
45192 2 C f-1 0.1 0.0 0.0 0.2 1.7 0.0
45193 2 C f+2 0.0 0.0 0.0 0.0 0.0 1.8
45194 2 C f-2 0.0 0.1 0.0 0.0 0.0 5.6
45195 2 C f+3 0.0 0.0 0.2 0.0 0.0 0.0
45196 2 C f-3 0.5 0.0 0.0 1.3 9.9 0.0
45197 3 P s 3.0 0.0 0.0 26.0 0.6 0.0
45198 3 P pz 0.0 3.2 0.0 0.0 0.0 30.9
45199 3 P px 1.6 0.0 0.9 30.1 0.5 0.0
45200 3 P py 0.5 0.0 2.6 10.3 0.2 0.0
45201 3 P dz2 0.4 0.0 0.0 0.1 0.2 0.0
45202 3 P dxz 0.0 0.1 0.0 0.0 0.0 0.7
45203 3 P dyz 0.0 0.0 0.0 0.0 0.0 0.2
45204 3 P dx2y2 0.3 0.0 0.1 0.1 0.2 0.0
45205 3 P dxy 0.8 0.0 0.0 0.2 0.5 0.0
45206 3 P f0 0.0 0.0 0.0 0.0 0.0 3.1
45207 3 P f+1 0.1 0.0 0.0 0.0 3.6 0.0
45208 3 P f-1 0.0 0.0 0.0 0.0 1.2 0.0
45209 3 P f+2 0.0 0.0 0.0 0.0 0.0 1.2
45210 3 P f-2 0.0 0.0 0.0 0.0 0.0 3.9
45211 3 P f-3 0.2 0.0 0.0 0.1 7.7 0.0
45212 4 O s 8.5 0.0 0.0 0.5 4.0 0.0
45213 4 O pz 0.0 4.1 0.0 0.0 0.0 0.0
45214 4 O px 0.0 0.0 1.2 0.2 0.8 0.0
45215 4 O py 0.0 0.0 3.3 0.1 0.3 0.0
45216 4 O dz2 0.1 0.0 0.0 0.5 0.1 0.0
45217 4 O dxz 0.0 29.2 0.0 0.0 0.0 0.2
45218 4 O dyz 0.0 9.9 0.0 0.0 0.0 0.1
45219 4 O dx2y2 0.2 0.0 30.5 0.2 0.1 0.0
45220 4 O dxy 0.6 0.0 9.7 0.5 0.5 0.0
45221 4 O f0 0.0 0.2 0.0 0.0 0.0 0.0
45222 4 O f-2 0.0 0.3 0.0 0.0 0.0 0.0
45223 4 O f+3 0.0 0.0 0.6 0.0 0.0 0.0
45224 4 O f-3 0.1 0.0 0.0 0.1 0.0 0.0
45225
45226 90 91 92 93 94 95
45227 2.51632 2.69145 2.70222 2.70225 2.74468 2.74590
45228 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45229 -------- -------- -------- -------- -------- --------
45230 0 C s 0.0 3.9 0.0 0.0 0.0 0.0
45231 0 C pz 0.0 0.0 0.0 0.0 0.0 12.7
45232 0 C px 0.6 7.3 0.0 0.0 3.2 0.0
45233 0 C py 1.6 2.4 0.0 0.0 9.6 0.0
45234 0 C dz2 0.0 1.7 0.0 0.0 0.0 0.0
45235 0 C dxz 0.0 0.0 0.0 0.0 0.0 14.2
45236 0 C dyz 0.0 0.0 0.0 0.0 0.0 4.7
45237 0 C dx2y2 0.0 1.3 0.0 0.0 12.2 0.0
45238 0 C dxy 0.0 4.1 0.0 0.0 4.0 0.0
45239 0 C f0 0.0 0.0 0.0 23.6 0.0 4.1
45240 0 C f+1 0.0 3.7 8.9 0.0 0.2 0.0
45241 0 C f-1 0.0 1.2 26.5 0.0 0.6 0.0
45242 0 C f+2 0.0 0.0 0.0 3.4 0.0 1.6
45243 0 C f-2 0.0 0.0 0.0 10.6 0.0 4.5
45244 0 C f+3 0.2 0.0 2.2 0.0 10.4 0.0
45245 0 C f-3 0.0 7.2 0.0 0.0 0.0 0.0
45246 1 C s 0.0 1.6 0.0 0.0 0.0 0.0
45247 1 C pz 0.0 0.0 0.0 0.0 0.0 17.9
45248 1 C px 0.5 6.0 0.0 0.0 4.7 0.0
45249 1 C py 1.6 2.0 0.0 0.0 13.9 0.0
45250 1 C dz2 0.0 1.9 0.0 0.0 0.0 0.0
45251 1 C dxz 0.0 0.0 0.0 0.0 0.0 10.7
45252 1 C dyz 0.0 0.0 0.0 0.0 0.0 3.6
45253 1 C dx2y2 2.7 1.3 0.0 0.0 10.2 0.0
45254 1 C dxy 0.8 4.0 0.0 0.0 3.2 0.0
45255 1 C f0 0.0 0.0 0.0 27.5 0.0 1.0
45256 1 C f+1 0.0 2.5 10.4 0.0 0.1 0.0
45257 1 C f-1 0.0 0.8 30.5 0.0 0.2 0.0
45258 1 C f+2 0.0 0.0 0.0 3.9 0.0 0.4
45259 1 C f-2 0.0 0.0 0.0 12.1 0.0 1.0
45260 1 C f+3 0.0 0.0 2.6 0.0 2.6 0.0
45261 1 C f-3 0.0 4.6 0.0 0.0 0.0 0.0
45262 2 C s 0.0 1.0 0.0 0.0 0.0 0.0
45263 2 C pz 0.0 0.0 0.0 0.0 0.0 0.9
45264 2 C px 8.9 1.2 0.0 0.0 0.2 0.0
45265 2 C py 26.3 0.4 0.0 0.0 0.7 0.0
45266 2 C dz2 0.0 1.5 0.0 0.0 0.0 0.0
45267 2 C dxz 0.0 0.0 0.0 0.0 0.0 3.4
45268 2 C dyz 0.0 0.0 0.0 0.0 0.0 1.2
45269 2 C dx2y2 3.3 1.0 0.0 0.0 3.6 0.0
45270 2 C dxy 1.1 3.2 0.0 0.0 1.1 0.0
45271 2 C f0 0.0 0.0 0.0 11.5 0.0 1.5
45272 2 C f+1 0.2 0.0 4.4 0.0 0.1 0.0
45273 2 C f-1 0.7 0.0 12.9 0.0 0.3 0.0
45274 2 C f+2 0.0 0.0 0.0 1.7 0.0 0.5
45275 2 C f-2 0.0 0.0 0.0 5.4 0.0 1.7
45276 2 C f+3 11.4 0.0 1.3 0.0 3.2 0.0
45277 3 P s 0.0 3.7 0.0 0.0 0.0 0.0
45278 3 P pz 0.0 0.0 0.0 0.0 0.0 0.8
45279 3 P px 7.8 13.1 0.0 0.0 0.2 0.0
45280 3 P py 22.9 4.4 0.0 0.0 0.4 0.0
45281 3 P dz2 0.0 0.3 0.0 0.0 0.0 0.0
45282 3 P dxz 0.0 0.0 0.0 0.0 0.0 0.4
45283 3 P dyz 0.0 0.0 0.0 0.0 0.0 0.1
45284 3 P dx2y2 0.7 0.3 0.0 0.0 0.4 0.0
45285 3 P dxy 0.2 0.8 0.0 0.0 0.1 0.0
45286 3 P f+1 0.1 0.3 0.0 0.0 0.0 0.0
45287 3 P f-1 0.4 0.1 0.1 0.0 0.0 0.0
45288 3 P f+3 7.7 0.0 0.0 0.0 0.2 0.0
45289 3 P f-3 0.0 0.7 0.0 0.0 0.0 0.0
45290 4 O s 0.0 1.3 0.0 0.0 0.0 0.0
45291 4 O pz 0.0 0.0 0.0 0.0 0.0 3.9
45292 4 O px 0.0 1.0 0.0 0.0 1.0 0.0
45293 4 O py 0.0 0.3 0.0 0.0 3.0 0.0
45294 4 O dz2 0.0 2.3 0.0 0.0 0.0 0.0
45295 4 O dxz 0.0 0.0 0.0 0.0 0.0 6.6
45296 4 O dyz 0.0 0.0 0.0 0.0 0.0 2.3
45297 4 O dx2y2 0.2 1.0 0.0 0.0 7.5 0.0
45298 4 O dxy 0.1 3.1 0.0 0.0 2.3 0.0
45299 4 O f0 0.0 0.0 0.0 0.1 0.0 0.0
45300 4 O f+1 0.0 0.4 0.0 0.0 0.0 0.0
45301 4 O f-1 0.0 0.1 0.1 0.0 0.0 0.0
45302 4 O f-3 0.0 0.8 0.0 0.0 0.0 0.0
45303
45304 96 97 98 99 100 101
45305 2.79584 2.79593 2.82643 2.83240 2.90232 2.90587
45306 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45307 -------- -------- -------- -------- -------- --------
45308 0 C s 0.0 0.0 0.0 0.0 0.9 0.0
45309 0 C pz 0.0 0.0 1.5 0.0 0.0 0.0
45310 0 C px 0.0 0.0 0.0 0.3 6.5 0.0
45311 0 C py 0.0 0.0 0.0 1.0 2.2 0.0
45312 0 C dz2 0.0 3.8 0.0 0.0 0.9 0.0
45313 0 C dxz 1.3 0.0 5.1 0.0 0.0 0.0
45314 0 C dyz 4.0 0.0 1.8 0.0 0.0 0.0
45315 0 C dx2y2 0.0 0.4 0.0 5.9 0.8 0.0
45316 0 C dxy 0.0 1.1 0.0 1.8 2.7 0.0
45317 0 C f0 0.0 0.0 1.5 0.0 0.0 0.0
45318 0 C f+1 0.0 10.5 0.0 0.0 0.9 10.6
45319 0 C f-1 0.0 3.5 0.0 0.2 0.3 31.6
45320 0 C f+2 17.3 0.0 0.6 0.0 0.0 0.0
45321 0 C f-2 5.7 0.0 2.2 0.0 0.0 0.0
45322 0 C f+3 0.0 0.0 0.0 4.2 0.0 2.9
45323 0 C f-3 0.0 8.8 0.0 0.0 2.0 0.0
45324 1 C s 0.0 0.0 0.0 0.0 2.4 0.0
45325 1 C pz 0.0 0.0 19.1 0.0 0.0 0.0
45326 1 C px 0.0 0.0 0.0 4.6 0.2 0.0
45327 1 C py 0.0 0.0 0.0 13.5 0.1 0.0
45328 1 C dz2 0.0 0.1 0.0 0.0 4.1 0.0
45329 1 C dxz 0.0 0.0 2.7 0.0 0.0 0.0
45330 1 C dyz 0.1 0.0 0.9 0.0 0.0 0.0
45331 1 C dx2y2 0.0 0.0 0.0 2.9 3.1 0.0
45332 1 C dxy 0.0 0.0 0.0 1.0 9.2 0.0
45333 1 C f0 0.0 0.0 10.1 0.0 0.0 0.0
45334 1 C f+1 0.0 19.7 0.0 0.5 0.0 0.6
45335 1 C f-1 0.0 6.8 0.0 1.2 0.0 1.7
45336 1 C f+2 32.6 0.0 4.5 0.0 0.0 0.0
45337 1 C f-2 10.9 0.0 12.9 0.0 0.0 0.0
45338 1 C f+3 0.0 0.0 0.0 25.6 0.0 0.2
45339 1 C f-3 0.0 17.1 0.0 0.0 0.0 0.0
45340 2 C s 0.0 0.0 0.0 0.0 2.1 0.0
45341 2 C pz 0.0 0.0 7.0 0.0 0.0 0.0
45342 2 C px 0.0 0.0 0.0 1.6 13.0 0.0
45343 2 C py 0.0 0.0 0.0 5.2 4.3 0.0
45344 2 C dz2 0.0 1.8 0.0 0.0 1.9 0.0
45345 2 C dxz 0.7 0.0 5.9 0.0 0.0 0.0
45346 2 C dyz 1.8 0.0 2.0 0.0 0.0 0.0
45347 2 C dx2y2 0.0 0.1 0.0 5.8 1.4 0.0
45348 2 C dxy 0.0 0.5 0.0 1.9 4.2 0.0
45349 2 C f0 0.0 0.0 1.2 0.0 0.0 0.0
45350 2 C f+1 0.0 8.3 0.0 0.1 4.2 12.4
45351 2 C f-1 0.0 2.9 0.0 0.2 1.4 36.0
45352 2 C f+2 14.1 0.0 0.5 0.0 0.0 0.0
45353 2 C f-2 4.5 0.0 1.3 0.0 0.0 0.0
45354 2 C f+3 0.0 0.0 0.0 2.7 0.0 3.3
45355 2 C f-3 0.0 7.4 0.0 0.0 8.1 0.0
45356 3 P s 0.0 0.0 0.0 0.0 5.1 0.0
45357 3 P pz 0.0 0.0 7.6 0.0 0.0 0.0
45358 3 P px 0.0 0.0 0.0 2.0 0.4 0.0
45359 3 P py 0.0 0.0 0.0 6.0 0.1 0.0
45360 3 P dz2 0.0 0.2 0.0 0.0 0.1 0.0
45361 3 P dxz 0.1 0.0 1.2 0.0 0.0 0.0
45362 3 P dyz 0.2 0.0 0.4 0.0 0.0 0.0
45363 3 P dx2y2 0.0 0.0 0.0 1.3 0.1 0.0
45364 3 P dxy 0.0 0.0 0.0 0.4 0.3 0.0
45365 3 P f0 0.0 0.0 2.1 0.0 0.0 0.0
45366 3 P f+1 0.0 1.0 0.0 0.1 0.4 0.1
45367 3 P f-1 0.0 0.3 0.0 0.3 0.1 0.2
45368 3 P f+2 1.7 0.0 0.8 0.0 0.0 0.0
45369 3 P f-2 0.5 0.0 2.6 0.0 0.0 0.0
45370 3 P f+3 0.0 0.0 0.0 5.4 0.0 0.0
45371 3 P f-3 0.0 0.9 0.0 0.0 0.7 0.0
45372 4 O s 0.0 0.0 0.0 0.0 1.9 0.0
45373 4 O pz 0.0 0.0 0.2 0.0 0.0 0.0
45374 4 O px 0.0 0.0 0.0 0.1 0.4 0.0
45375 4 O py 0.0 0.0 0.0 0.2 0.1 0.0
45376 4 O dz2 0.0 2.9 0.0 0.0 1.8 0.0
45377 4 O dxz 1.1 0.0 2.4 0.0 0.0 0.0
45378 4 O dyz 2.8 0.0 0.8 0.0 0.0 0.0
45379 4 O dx2y2 0.0 0.2 0.0 2.3 2.3 0.0
45380 4 O dxy 0.0 0.8 0.0 0.8 6.9 0.0
45381 4 O f0 0.0 0.0 0.4 0.0 0.0 0.0
45382 4 O f+1 0.0 0.3 0.0 0.0 0.5 0.1
45383 4 O f-1 0.0 0.1 0.0 0.1 0.2 0.2
45384 4 O f+2 0.5 0.0 0.2 0.0 0.0 0.0
45385 4 O f-2 0.2 0.0 0.5 0.0 0.0 0.0
45386 4 O f+3 0.0 0.0 0.0 1.1 0.0 0.0
45387 4 O f-3 0.0 0.3 0.0 0.0 1.4 0.0
45388
45389 102 103 104 105 106 107
45390 2.90590 3.04576 3.04580 3.18108 3.19153 3.19302
45391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45392 -------- -------- -------- -------- -------- --------
45393 0 C pz 0.0 0.0 0.0 0.0 11.5 0.0
45394 0 C px 0.0 0.0 0.0 3.2 0.0 0.0
45395 0 C py 0.0 0.0 0.0 8.7 0.0 0.0
45396 0 C dz2 0.0 19.5 0.0 0.1 0.0 38.7
45397 0 C dxz 0.0 0.0 6.5 0.0 9.2 0.0
45398 0 C dyz 0.0 0.0 19.1 0.0 0.5 0.0
45399 0 C dx2y2 0.0 1.5 0.0 10.8 0.0 3.4
45400 0 C dxy 0.0 4.7 0.0 4.3 0.0 8.9
45401 0 C f0 28.0 0.0 0.0 0.0 0.0 0.0
45402 0 C f+1 0.0 3.4 0.0 0.0 0.0 5.8
45403 0 C f-1 0.0 1.1 0.0 0.0 0.0 1.9
45404 0 C f+2 4.2 0.0 5.6 0.0 0.3 0.0
45405 0 C f-2 13.0 0.0 1.8 0.0 0.0 0.0
45406 0 C f+3 0.0 0.0 0.0 0.2 0.0 0.0
45407 0 C f-3 0.0 2.9 0.0 0.0 0.0 4.2
45408 1 C pz 0.0 0.0 0.0 0.0 1.6 0.0
45409 1 C py 0.0 0.0 0.0 0.2 0.0 0.0
45410 1 C dz2 0.0 29.2 0.0 0.0 0.0 2.8
45411 1 C dxz 0.0 0.0 9.8 0.0 24.2 0.0
45412 1 C dyz 0.0 0.0 28.8 0.0 6.2 0.0
45413 1 C dx2y2 0.0 2.3 0.0 21.8 0.0 0.5
45414 1 C dxy 0.0 7.1 0.0 7.1 0.0 0.7
45415 1 C f0 1.5 0.0 0.0 0.0 0.0 0.0
45416 1 C f+1 0.0 0.1 0.0 0.0 0.0 0.1
45417 1 C f+2 0.2 0.0 0.2 0.0 0.0 0.0
45418 1 C f-2 0.7 0.0 0.1 0.0 0.1 0.0
45419 1 C f-3 0.0 0.1 0.0 0.0 0.0 0.1
45420 2 C pz 0.0 0.0 0.0 0.0 11.0 0.0
45421 2 C px 0.0 0.0 0.0 3.0 0.0 0.0
45422 2 C py 0.0 0.0 0.0 9.4 0.0 0.0
45423 2 C dz2 0.0 7.2 0.0 0.0 0.0 20.7
45424 2 C dxz 0.0 0.0 2.4 0.0 16.1 0.0
45425 2 C dyz 0.0 0.0 7.0 0.0 11.7 0.0
45426 2 C dx2y2 0.0 0.5 0.0 16.1 0.0 1.4
45427 2 C dxy 0.0 1.7 0.0 4.4 0.0 6.4
45428 2 C f0 32.2 0.0 0.0 0.0 0.2 0.0
45429 2 C f+1 0.0 8.1 0.0 0.0 0.0 0.1
45430 2 C f-1 0.0 2.9 0.0 0.0 0.0 0.0
45431 2 C f+2 4.7 0.0 13.6 0.0 0.1 0.0
45432 2 C f-2 14.9 0.0 4.3 0.0 0.5 0.0
45433 2 C f+3 0.0 0.0 0.0 1.3 0.0 0.0
45434 2 C f-3 0.0 6.9 0.0 0.0 0.0 0.2
45435 3 P pz 0.0 0.0 0.0 0.0 0.3 0.0
45436 3 P dxz 0.0 0.0 0.0 0.0 0.5 0.0
45437 3 P dyz 0.0 0.0 0.1 0.0 0.1 0.0
45438 3 P dx2y2 0.0 0.0 0.0 0.6 0.0 0.0
45439 3 P dxy 0.0 0.0 0.0 0.2 0.0 0.0
45440 3 P f0 0.2 0.0 0.0 0.0 0.1 0.0
45441 3 P f+1 0.0 0.3 0.0 0.0 0.0 0.0
45442 3 P f+2 0.0 0.0 0.5 0.0 0.0 0.0
45443 3 P f-2 0.1 0.0 0.1 0.0 0.1 0.0
45444 3 P f+3 0.0 0.0 0.0 0.4 0.0 0.0
45445 3 P f-3 0.0 0.3 0.0 0.0 0.0 0.0
45446 4 O pz 0.0 0.0 0.0 0.0 3.4 0.0
45447 4 O px 0.0 0.0 0.0 1.2 0.0 0.0
45448 4 O py 0.0 0.0 0.0 3.3 0.0 0.0
45449 4 O dz2 0.0 0.1 0.0 0.0 0.0 0.5
45450 4 O dxz 0.0 0.0 0.0 0.0 1.4 0.0
45451 4 O dyz 0.0 0.0 0.1 0.0 0.7 0.0
45452 4 O dx2y2 0.0 0.0 0.0 2.3 0.0 0.1
45453 4 O dxy 0.0 0.0 0.0 0.8 0.0 0.4
45454 4 O f0 0.2 0.0 0.0 0.0 0.0 0.0
45455 4 O f+1 0.0 0.0 0.0 0.0 0.0 1.2
45456 4 O f-1 0.0 0.0 0.0 0.0 0.0 0.4
45457 4 O f+3 0.0 0.0 0.0 0.4 0.0 0.0
45458 4 O f-3 0.0 0.0 0.0 0.0 0.0 1.2
45459
45460 108 109 110 111 112 113
45461 3.19450 3.23684 3.23733 3.23793 3.23853 3.23872
45462 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45463 -------- -------- -------- -------- -------- --------
45464 0 C s 0.0 1.6 0.5 0.0 0.0 0.0
45465 0 C pz 0.3 0.0 0.0 0.4 0.0 0.7
45466 0 C px 0.0 4.7 1.4 0.0 0.0 0.0
45467 0 C py 0.0 1.7 0.6 0.0 0.1 0.0
45468 0 C dz2 0.0 0.8 0.2 0.0 0.0 0.0
45469 0 C dxz 10.3 0.0 0.0 8.1 0.0 13.2
45470 0 C dyz 39.6 0.0 0.0 2.9 0.0 4.6
45471 0 C dx2y2 0.0 3.0 11.2 0.0 4.3 0.0
45472 0 C dxy 0.0 4.1 2.8 0.0 1.2 0.0
45473 0 C f0 0.0 0.0 0.0 6.2 0.0 4.0
45474 0 C f+1 0.0 1.7 0.1 0.0 3.3 0.0
45475 0 C f-1 0.0 0.0 3.5 0.0 8.5 0.0
45476 0 C f+2 8.6 0.0 0.0 1.0 0.0 0.6
45477 0 C f-2 2.9 0.0 0.0 2.9 0.0 1.8
45478 0 C f+3 0.0 0.0 0.1 0.0 0.9 0.0
45479 0 C f-3 0.0 2.1 0.6 0.0 0.0 0.0
45480 1 C s 0.0 0.3 0.1 0.0 0.0 0.0
45481 1 C pz 0.1 0.0 0.0 7.3 0.0 11.1
45482 1 C px 0.0 16.4 0.5 0.0 0.6 0.0
45483 1 C py 0.0 0.5 14.7 0.0 3.9 0.0
45484 1 C dxz 0.1 0.0 0.0 1.0 0.0 1.6
45485 1 C dyz 4.6 0.0 0.0 0.3 0.0 0.5
45486 1 C dx2y2 0.0 0.7 2.1 0.0 0.7 0.0
45487 1 C dxy 0.0 0.7 0.6 0.0 0.2 0.0
45488 1 C f0 0.0 0.0 0.0 30.7 0.0 5.5
45489 1 C f+1 0.0 0.4 6.9 0.0 8.1 0.0
45490 1 C f-1 0.0 4.2 7.8 0.0 26.9 0.0
45491 1 C f+2 0.1 0.0 0.0 1.2 0.0 4.8
45492 1 C f-2 0.1 0.0 0.0 3.8 0.0 14.9
45493 1 C f+3 0.0 0.8 1.0 0.0 8.0 0.0
45494 1 C f-3 0.0 4.0 1.2 0.0 0.1 0.0
45495 2 C s 0.0 4.0 1.2 0.0 0.0 0.0
45496 2 C pz 0.3 0.0 0.0 0.6 0.0 1.1
45497 2 C px 0.0 3.6 1.3 0.0 0.1 0.0
45498 2 C py 0.0 1.4 0.4 0.0 0.1 0.0
45499 2 C dz2 0.0 1.2 0.4 0.0 0.0 0.0
45500 2 C dxz 12.1 0.0 0.0 6.1 0.0 9.8
45501 2 C dyz 16.8 0.0 0.0 2.3 0.0 3.4
45502 2 C dx2y2 0.0 7.1 11.5 0.0 4.7 0.0
45503 2 C dxy 0.0 3.0 5.9 0.0 1.7 0.0
45504 2 C f0 0.0 0.0 0.0 6.6 0.0 13.1
45505 2 C f+1 0.0 0.4 0.7 0.0 6.0 0.0
45506 2 C f-1 0.0 0.1 3.6 0.0 16.9 0.0
45507 2 C f+2 0.3 0.0 0.0 3.2 0.0 0.1
45508 2 C f-2 0.0 0.0 0.0 9.7 0.0 0.5
45509 2 C f+3 0.0 0.9 3.6 0.0 0.1 0.0
45510 2 C f-3 0.0 0.1 0.1 0.0 0.0 0.0
45511 3 P s 0.0 6.9 2.0 0.0 0.1 0.0
45512 3 P pz 0.0 0.0 0.0 1.8 0.0 2.8
45513 3 P px 0.0 7.0 0.7 0.0 0.1 0.0
45514 3 P py 0.0 0.8 4.0 0.0 1.0 0.0
45515 3 P dz2 0.0 0.2 0.1 0.0 0.0 0.0
45516 3 P dxz 0.0 0.0 0.0 0.4 0.0 0.7
45517 3 P dyz 0.0 0.0 0.0 0.1 0.0 0.2
45518 3 P dx2y2 0.0 0.4 0.6 0.0 0.2 0.0
45519 3 P dxy 0.0 0.6 0.3 0.0 0.1 0.0
45520 3 P f0 0.0 0.0 0.0 0.0 0.0 0.5
45521 3 P f+1 0.0 0.5 0.1 0.0 0.0 0.0
45522 3 P f-1 0.0 0.1 0.1 0.0 0.2 0.0
45523 3 P f+2 0.0 0.0 0.0 0.1 0.0 0.1
45524 3 P f-2 0.0 0.0 0.0 0.4 0.0 0.2
45525 3 P f+3 0.0 0.2 0.6 0.0 0.1 0.0
45526 3 P f-3 0.0 0.9 0.3 0.0 0.0 0.0
45527 4 O s 0.0 1.1 0.3 0.0 0.0 0.0
45528 4 O pz 0.1 0.0 0.0 0.3 0.0 0.6
45529 4 O px 0.0 0.3 0.1 0.0 0.0 0.0
45530 4 O py 0.0 0.1 0.2 0.0 0.1 0.0
45531 4 O dz2 0.0 1.3 0.4 0.0 0.0 0.0
45532 4 O dxz 0.4 0.0 0.0 0.5 0.0 0.9
45533 4 O dyz 0.5 0.0 0.0 0.2 0.0 0.3
45534 4 O dx2y2 0.0 0.6 1.5 0.0 0.4 0.0
45535 4 O dxy 0.0 3.9 0.5 0.0 0.0 0.0
45536 4 O f0 0.0 0.0 0.0 1.1 0.0 0.5
45537 4 O f+1 0.0 0.9 0.8 0.0 0.0 0.0
45538 4 O f-1 0.0 0.8 0.0 0.0 0.0 0.0
45539 4 O f+2 2.0 0.0 0.0 0.1 0.0 0.5
45540 4 O f-2 0.6 0.0 0.0 0.4 0.0 1.5
45541 4 O f+3 0.0 0.7 1.8 0.0 1.0 0.0
45542 4 O f-3 0.0 2.7 0.8 0.0 0.0 0.0
45543
45544 114 115 116 117 118 119
45545 3.36548 3.36648 3.39477 3.57237 3.57248 3.69174
45546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45547 -------- -------- -------- -------- -------- --------
45548 0 C s 0.0 0.0 8.1 0.0 0.0 0.0
45549 0 C pz 0.0 0.0 0.0 0.0 0.0 5.6
45550 0 C dz2 7.9 0.0 4.4 2.4 0.0 0.0
45551 0 C dxz 0.0 3.0 0.0 0.0 0.8 6.1
45552 0 C dyz 0.0 8.9 0.0 0.0 2.3 2.1
45553 0 C dx2y2 0.9 0.0 2.4 0.2 0.0 0.0
45554 0 C dxy 2.7 0.0 7.4 0.5 0.0 0.0
45555 0 C f0 0.0 0.0 0.0 0.0 0.0 0.2
45556 0 C f+1 4.7 0.0 0.3 7.5 0.0 0.0
45557 0 C f-1 1.6 0.0 0.1 2.5 0.0 0.0
45558 0 C f+2 0.0 7.3 0.0 0.0 12.3 0.1
45559 0 C f-2 0.0 2.3 0.0 0.0 3.9 0.2
45560 0 C f-3 3.1 0.0 1.8 6.1 0.0 0.0
45561 1 C s 0.0 0.0 8.6 0.0 0.0 0.0
45562 1 C pz 0.0 0.0 0.0 0.0 0.0 2.0
45563 1 C dz2 3.7 0.0 4.2 42.4 0.0 0.0
45564 1 C dxz 0.0 1.2 0.0 0.0 14.1 12.6
45565 1 C dyz 0.0 3.4 0.0 0.0 41.8 4.2
45566 1 C dx2y2 0.2 0.0 3.8 3.3 0.0 0.0
45567 1 C dxy 0.6 0.0 11.9 10.3 0.0 0.0
45568 1 C f+1 0.0 0.0 0.0 0.1 0.0 0.0
45569 1 C f+2 0.0 0.1 0.0 0.0 0.2 0.0
45570 1 C f-2 0.0 0.0 0.0 0.0 0.1 0.1
45571 1 C f-3 0.0 0.0 0.0 0.1 0.0 0.0
45572 2 C s 0.0 0.0 5.7 0.0 0.0 0.0
45573 2 C pz 0.0 0.0 0.0 0.0 0.0 12.7
45574 2 C px 0.0 0.0 0.8 0.0 0.0 0.0
45575 2 C py 0.0 0.0 0.3 0.0 0.0 0.0
45576 2 C dz2 39.3 0.0 3.1 3.4 0.0 0.0
45577 2 C dxz 0.0 13.2 0.0 0.0 1.3 21.8
45578 2 C dyz 0.0 38.5 0.0 0.0 3.6 7.5
45579 2 C dx2y2 3.1 0.0 1.4 0.3 0.0 0.0
45580 2 C dxy 9.7 0.0 4.4 1.1 0.0 0.0
45581 2 C f0 0.0 0.0 0.0 0.0 0.0 6.6
45582 2 C f+1 9.7 0.0 1.0 7.3 0.0 0.0
45583 2 C f-1 3.3 0.0 0.4 2.5 0.0 0.0
45584 2 C f+2 0.0 14.9 0.0 0.0 11.9 2.6
45585 2 C f-2 0.0 4.8 0.0 0.0 3.8 8.3
45586 2 C f-3 6.7 0.0 3.8 5.9 0.0 0.0
45587 3 P s 0.0 0.0 1.4 0.0 0.0 0.0
45588 3 P pz 0.0 0.0 0.0 0.0 0.0 0.3
45589 3 P px 0.0 0.0 2.5 0.0 0.0 0.0
45590 3 P py 0.0 0.0 0.9 0.0 0.0 0.0
45591 3 P dz2 0.1 0.0 0.1 0.1 0.0 0.0
45592 3 P dxz 0.0 0.0 0.0 0.0 0.0 0.5
45593 3 P dyz 0.0 0.1 0.0 0.0 0.1 0.2
45594 3 P dxy 0.0 0.0 0.3 0.0 0.0 0.0
45595 3 P f0 0.0 0.0 0.0 0.0 0.0 0.3
45596 3 P f+1 0.1 0.0 0.4 0.4 0.0 0.0
45597 3 P f-1 0.0 0.0 0.1 0.1 0.0 0.0
45598 3 P f+2 0.0 0.2 0.0 0.0 0.6 0.1
45599 3 P f-2 0.0 0.1 0.0 0.0 0.2 0.4
45600 3 P f-3 0.2 0.0 0.7 0.3 0.0 0.0
45601 4 O s 0.0 0.0 3.7 0.0 0.0 0.0
45602 4 O pz 0.0 0.0 0.0 0.0 0.0 0.2
45603 4 O px 0.0 0.0 2.5 0.0 0.0 0.0
45604 4 O py 0.0 0.0 0.8 0.0 0.0 0.0
45605 4 O dz2 0.2 0.0 1.6 0.9 0.0 0.0
45606 4 O dxz 0.0 0.1 0.0 0.0 0.3 0.6
45607 4 O dyz 0.0 0.3 0.0 0.0 0.9 0.2
45608 4 O dx2y2 0.1 0.0 1.4 0.1 0.0 0.0
45609 4 O dxy 0.3 0.0 4.3 0.3 0.0 0.0
45610 4 O f0 0.0 0.0 0.0 0.0 0.0 1.7
45611 4 O f+1 0.5 0.0 1.6 0.8 0.0 0.0
45612 4 O f-1 0.2 0.0 0.5 0.3 0.0 0.0
45613 4 O f+2 0.0 1.1 0.0 0.0 1.4 0.7
45614 4 O f-2 0.0 0.4 0.0 0.0 0.4 2.1
45615 4 O f-3 0.7 0.0 3.1 0.7 0.0 0.0
45616
45617 120 121 122 123 124 125
45618 3.69856 3.72059 3.88038 3.90555 4.18956 4.27149
45619 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45620 -------- -------- -------- -------- -------- --------
45621 0 C s 0.0 0.2 0.0 0.0 1.7 0.0
45622 0 C pz 0.0 0.0 0.0 4.6 0.0 0.0
45623 0 C px 1.6 0.5 1.3 0.0 0.7 0.0
45624 0 C py 4.4 0.3 3.8 0.0 0.2 0.0
45625 0 C dz2 0.0 6.3 0.0 0.0 1.8 3.0
45626 0 C dxz 0.0 0.0 0.0 4.9 0.0 0.0
45627 0 C dyz 0.0 0.0 0.0 1.7 0.0 0.0
45628 0 C dx2y2 6.5 3.2 3.8 0.0 1.3 0.3
45629 0 C dxy 1.6 11.6 1.3 0.0 4.0 1.0
45630 0 C f0 0.0 0.0 0.0 10.0 0.0 0.0
45631 0 C f+1 0.0 0.3 0.4 0.0 0.3 6.4
45632 0 C f-1 0.0 0.1 1.3 0.0 0.1 2.2
45633 0 C f+2 0.0 0.0 0.0 4.1 0.0 0.0
45634 0 C f-2 0.0 0.0 0.0 12.7 0.0 0.0
45635 0 C f+3 0.6 0.0 26.2 0.0 0.0 0.0
45636 0 C f-3 0.0 0.1 0.0 0.0 0.4 5.2
45637 1 C s 0.0 0.6 0.0 0.0 10.4 0.0
45638 1 C pz 0.0 0.0 0.0 3.5 0.0 0.0
45639 1 C px 0.6 2.2 0.7 0.0 3.6 0.0
45640 1 C py 1.5 0.8 2.2 0.0 1.2 0.0
45641 1 C dz2 0.0 0.3 0.0 0.0 0.0 0.1
45642 1 C dxz 0.0 0.0 0.0 1.1 0.0 0.0
45643 1 C dyz 0.0 0.0 0.0 0.4 0.0 0.0
45644 1 C dx2y2 12.9 0.5 1.3 0.0 0.0 0.0
45645 1 C dxy 4.4 0.8 0.4 0.0 0.1 0.1
45646 1 C f0 0.0 0.0 0.0 3.3 0.0 0.0
45647 1 C f+1 0.0 2.3 0.1 0.0 1.3 23.0
45648 1 C f-1 0.0 0.8 0.4 0.0 0.4 7.8
45649 1 C f+2 0.0 0.0 0.0 1.3 0.0 0.0
45650 1 C f-2 0.0 0.0 0.0 4.2 0.0 0.0
45651 1 C f+3 0.1 0.0 8.1 0.0 0.0 0.0
45652 1 C f-3 0.0 5.6 0.0 0.0 2.1 18.2
45653 2 C s 0.0 1.0 0.0 0.0 3.1 0.0
45654 2 C pz 0.0 0.0 0.0 0.9 0.0 0.0
45655 2 C px 3.2 0.6 0.2 0.0 2.7 0.0
45656 2 C py 9.6 0.1 0.6 0.0 0.9 0.0
45657 2 C dz2 0.0 10.3 0.0 0.0 0.0 3.1
45658 2 C dxz 0.0 0.0 0.0 0.3 0.0 0.0
45659 2 C dx2y2 21.2 8.9 0.3 0.0 0.1 0.3
45660 2 C dxy 8.2 23.3 0.1 0.0 0.1 1.0
45661 2 C f0 0.0 0.0 0.0 8.0 0.0 0.0
45662 2 C f+1 0.2 0.4 0.4 0.0 2.1 10.0
45663 2 C f-1 0.8 0.1 1.0 0.0 0.7 3.4
45664 2 C f+2 0.0 0.0 0.0 3.3 0.0 0.0
45665 2 C f-2 0.0 0.0 0.0 10.2 0.0 0.0
45666 2 C f+3 15.2 0.0 20.8 0.0 0.0 0.0
45667 2 C f-3 0.0 1.6 0.0 0.0 4.1 7.7
45668 3 P s 0.0 0.3 0.0 0.0 29.9 0.0
45669 3 P pz 0.0 0.0 0.0 0.6 0.0 0.0
45670 3 P px 0.1 0.2 0.2 0.0 6.2 0.0
45671 3 P py 0.3 0.1 0.6 0.0 2.1 0.0
45672 3 P dz2 0.0 0.5 0.0 0.0 0.9 0.2
45673 3 P dxz 0.0 0.0 0.0 1.4 0.0 0.0
45674 3 P dyz 0.0 0.0 0.0 0.5 0.0 0.0
45675 3 P dx2y2 0.5 0.3 1.5 0.0 0.6 0.0
45676 3 P dxy 0.1 1.2 0.5 0.0 1.9 0.0
45677 3 P f0 0.0 0.0 0.0 0.3 0.0 0.0
45678 3 P f+1 0.0 0.2 0.0 0.0 0.0 0.2
45679 3 P f+2 0.0 0.0 0.0 0.1 0.0 0.0
45680 3 P f-2 0.0 0.0 0.0 0.3 0.0 0.0
45681 3 P f+3 0.7 0.0 0.7 0.0 0.0 0.0
45682 3 P f-3 0.0 0.6 0.0 0.0 0.1 0.2
45683 4 O s 0.0 1.4 0.0 0.0 0.5 0.0
45684 4 O pz 0.0 0.0 0.0 12.3 0.0 0.0
45685 4 O px 0.0 1.6 3.3 0.0 9.5 0.0
45686 4 O py 0.1 0.6 9.7 0.0 3.2 0.0
45687 4 O dz2 0.0 1.3 0.0 0.0 0.0 0.3
45688 4 O dxz 0.0 0.0 0.0 2.2 0.0 0.0
45689 4 O dyz 0.0 0.0 0.0 0.7 0.0 0.0
45690 4 O dx2y2 0.6 1.8 2.3 0.0 0.0 0.0
45691 4 O dxy 0.3 5.4 0.7 0.0 0.0 0.1
45692 4 O f0 0.0 0.0 0.0 2.7 0.0 0.0
45693 4 O f+1 0.1 0.5 0.1 0.0 0.5 2.7
45694 4 O f-1 0.2 0.2 0.2 0.0 0.2 0.9
45695 4 O f+2 0.0 0.0 0.0 1.1 0.0 0.0
45696 4 O f-2 0.0 0.0 0.0 3.4 0.0 0.0
45697 4 O f+3 4.2 0.0 5.0 0.0 0.0 0.0
45698 4 O f-3 0.0 1.2 0.0 0.0 0.8 2.4
45699
45700 126 127 128 129 130 131
45701 4.27206 4.52270 4.54834 4.56239 4.82172 5.09889
45702 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45703 -------- -------- -------- -------- -------- --------
45704 0 C s 0.0 0.0 2.3 0.0 4.6 0.0
45705 0 C pz 0.0 0.0 0.0 0.9 0.0 1.9
45706 0 C px 0.0 0.1 6.7 0.0 2.8 0.0
45707 0 C py 0.0 0.4 2.3 0.0 0.9 0.0
45708 0 C dz2 0.0 0.0 1.4 0.0 0.4 0.0
45709 0 C dxz 1.1 0.0 0.0 4.1 0.0 1.9
45710 0 C dyz 3.2 0.0 0.0 1.4 0.0 0.6
45711 0 C dx2y2 0.0 5.6 0.9 0.0 0.4 0.0
45712 0 C dxy 0.0 1.8 2.8 0.0 1.2 0.0
45713 0 C f0 0.0 0.0 0.0 0.2 0.0 4.7
45714 0 C f+1 0.0 0.0 0.3 0.0 0.2 0.0
45715 0 C f-1 0.0 0.0 0.1 0.0 0.1 0.0
45716 0 C f+2 10.5 0.0 0.0 0.1 0.0 1.9
45717 0 C f-2 3.4 0.0 0.0 0.2 0.0 6.0
45718 0 C f+3 0.0 0.2 0.0 0.0 0.0 0.0
45719 0 C f-3 0.0 0.0 0.1 0.0 0.5 0.0
45720 1 C s 0.0 0.0 6.0 0.0 9.7 0.0
45721 1 C pz 0.0 0.0 0.0 0.8 0.0 0.6
45722 1 C px 0.0 0.2 0.6 0.0 0.8 0.0
45723 1 C py 0.0 0.7 0.2 0.0 0.3 0.0
45724 1 C dz2 0.0 0.0 7.8 0.0 0.4 0.0
45725 1 C dxz 0.0 0.0 0.0 6.7 0.0 23.0
45726 1 C dyz 0.1 0.0 0.0 2.3 0.0 7.8
45727 1 C dx2y2 0.0 7.0 5.9 0.0 0.3 0.0
45728 1 C dxy 0.0 2.3 17.7 0.0 0.9 0.0
45729 1 C f0 0.0 0.0 0.0 0.5 0.0 0.4
45730 1 C f+1 0.0 0.0 0.1 0.0 0.4 0.0
45731 1 C f-1 0.0 0.1 0.0 0.0 0.2 0.0
45732 1 C f+2 37.2 0.0 0.0 0.2 0.0 0.2
45733 1 C f-2 11.9 0.0 0.0 0.6 0.0 0.5
45734 1 C f+3 0.0 1.5 0.0 0.0 0.0 0.0
45735 1 C f-3 0.0 0.0 0.7 0.0 1.1 0.0
45736 2 C s 0.0 0.0 0.5 0.0 3.4 0.0
45737 2 C pz 0.0 0.0 0.0 3.3 0.0 2.1
45738 2 C px 0.0 0.8 7.0 0.0 1.2 0.0
45739 2 C py 0.0 2.6 2.3 0.0 0.4 0.0
45740 2 C dz2 0.0 0.0 1.8 0.0 0.5 0.0
45741 2 C dxz 1.1 0.0 0.0 0.7 0.0 4.8
45742 2 C dyz 3.3 0.0 0.0 0.2 0.0 1.6
45743 2 C dx2y2 0.0 0.6 1.2 0.0 0.4 0.0
45744 2 C dxy 0.0 0.2 3.8 0.0 1.2 0.0
45745 2 C f0 0.0 0.0 0.0 2.9 0.0 4.2
45746 2 C f+1 0.0 0.1 3.2 0.0 0.6 0.0
45747 2 C f-1 0.0 0.4 1.1 0.0 0.2 0.0
45748 2 C f+2 16.0 0.0 0.0 1.2 0.0 1.7
45749 2 C f-2 5.1 0.0 0.0 3.6 0.0 5.4
45750 2 C f+3 0.0 7.7 0.0 0.0 0.0 0.0
45751 2 C f-3 0.0 0.0 8.2 0.0 1.5 0.0
45752 3 P s 0.0 0.0 0.8 0.0 10.7 0.0
45753 3 P pz 0.0 0.0 0.0 0.1 0.0 0.2
45754 3 P px 0.0 0.0 0.7 0.0 2.4 0.0
45755 3 P py 0.0 0.0 0.3 0.0 0.8 0.0
45756 3 P dz2 0.0 0.0 1.1 0.0 3.3 0.0
45757 3 P dxz 0.0 0.0 0.0 0.5 0.0 2.4
45758 3 P dyz 0.1 0.0 0.0 0.2 0.0 0.8
45759 3 P dx2y2 0.0 0.5 0.7 0.0 2.3 0.0
45760 3 P dxy 0.0 0.2 2.4 0.0 7.1 0.0
45761 3 P f+2 0.3 0.0 0.0 0.0 0.0 0.0
45762 4 O s 0.0 0.0 0.8 0.0 3.6 0.0
45763 4 O pz 0.0 0.0 0.0 61.4 0.0 9.8
45764 4 O px 0.0 14.5 0.5 0.0 21.1 0.0
45765 4 O py 0.0 42.7 0.2 0.0 7.2 0.0
45766 4 O dz2 0.0 0.0 0.9 0.0 0.1 0.0
45767 4 O dxz 0.1 0.0 0.0 1.2 0.0 1.2
45768 4 O dyz 0.3 0.0 0.0 0.4 0.0 0.4
45769 4 O dx2y2 0.0 1.0 1.1 0.0 0.1 0.0
45770 4 O dxy 0.0 0.3 3.4 0.0 0.4 0.0
45771 4 O f0 0.0 0.0 0.0 2.4 0.0 5.9
45772 4 O f+1 0.0 0.1 0.6 0.0 1.8 0.0
45773 4 O f-1 0.0 0.5 0.2 0.0 0.6 0.0
45774 4 O f+2 4.6 0.0 0.0 0.9 0.0 2.4
45775 4 O f-2 1.5 0.0 0.0 3.0 0.0 7.3
45776 4 O f+3 0.0 7.5 0.0 0.0 0.0 0.0
45777 4 O f-3 0.0 0.0 1.3 0.0 3.7 0.0
45778
45779 132 133 134 135 136 137
45780 5.10328 5.13294 5.51772 5.51878 5.69678 5.77182
45781 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45782 -------- -------- -------- -------- -------- --------
45783 0 C s 0.0 2.6 0.0 0.0 1.1 0.0
45784 0 C pz 0.0 0.0 0.0 0.0 0.0 3.1
45785 0 C px 0.6 3.9 0.0 0.0 4.9 0.0
45786 0 C py 1.4 1.4 0.0 0.0 1.7 0.0
45787 0 C dz2 0.0 0.0 0.0 0.0 0.1 0.0
45788 0 C dxz 0.0 0.0 0.0 0.0 0.0 11.4
45789 0 C dyz 0.0 0.0 0.0 0.0 0.0 3.8
45790 0 C dx2y2 1.9 0.0 0.0 0.0 0.1 0.0
45791 0 C dxy 0.6 0.1 0.0 0.0 0.3 0.0
45792 0 C f0 0.0 0.0 0.0 0.4 0.0 1.2
45793 0 C f+1 0.2 5.1 0.2 0.0 0.3 0.0
45794 0 C f-1 0.6 1.8 0.5 0.0 0.1 0.0
45795 0 C f+2 0.0 0.0 0.0 0.1 0.0 0.5
45796 0 C f-2 0.0 0.0 0.0 0.2 0.0 1.5
45797 0 C f+3 12.0 0.0 0.0 0.0 0.0 0.0
45798 0 C f-3 0.0 10.7 0.0 0.0 1.2 0.0
45799 1 C s 0.0 0.4 0.0 0.0 11.8 0.0
45800 1 C pz 0.0 0.0 0.0 0.0 0.0 11.6
45801 1 C px 0.1 5.2 0.0 0.0 7.4 0.0
45802 1 C py 0.4 1.8 0.0 0.0 2.4 0.0
45803 1 C dz2 0.0 0.5 0.0 0.0 1.5 0.0
45804 1 C dxz 0.0 0.0 0.0 0.0 0.0 0.2
45805 1 C dx2y2 23.8 0.2 0.0 0.0 1.1 0.0
45806 1 C dxy 7.5 1.1 0.0 0.0 3.5 0.0
45807 1 C f0 0.0 0.0 0.0 0.0 0.0 11.9
45808 1 C f+1 0.0 1.2 0.0 0.0 3.8 0.0
45809 1 C f-1 0.0 0.4 0.0 0.0 1.2 0.0
45810 1 C f+2 0.0 0.0 0.0 0.0 0.0 4.8
45811 1 C f-2 0.0 0.0 0.0 0.0 0.0 15.0
45812 1 C f+3 1.0 0.0 0.0 0.0 0.0 0.0
45813 1 C f-3 0.0 2.6 0.0 0.0 9.2 0.0
45814 2 C s 0.0 6.2 0.0 0.0 5.6 0.0
45815 2 C pz 0.0 0.0 0.0 0.0 0.0 3.8
45816 2 C px 0.5 3.2 0.0 0.0 9.8 0.0
45817 2 C py 1.7 1.1 0.0 0.0 3.3 0.0
45818 2 C dz2 0.0 2.5 0.0 0.0 0.6 0.0
45819 2 C dxz 0.0 0.0 0.0 0.0 0.0 9.5
45820 2 C dyz 0.0 0.0 0.0 0.0 0.0 3.2
45821 2 C dx2y2 4.8 1.9 0.0 0.0 0.4 0.0
45822 2 C dxy 1.7 5.5 0.0 0.0 1.2 0.0
45823 2 C f0 0.0 0.0 0.0 0.0 0.0 0.6
45824 2 C f+1 0.2 2.0 0.0 0.0 2.7 0.0
45825 2 C f-1 0.6 0.7 0.0 0.0 0.9 0.0
45826 2 C f+2 0.0 0.0 0.0 0.0 0.0 0.3
45827 2 C f-2 0.0 0.0 0.0 0.0 0.0 0.8
45828 2 C f+3 10.9 0.0 0.0 0.0 0.0 0.0
45829 2 C f-3 0.0 4.4 0.0 0.0 5.8 0.0
45830 3 P s 0.0 4.8 0.0 0.0 0.5 0.0
45831 3 P px 0.1 1.2 0.0 0.0 0.8 0.0
45832 3 P py 0.2 0.4 0.0 0.0 0.3 0.0
45833 3 P dz2 0.0 2.1 0.0 0.0 0.8 0.0
45834 3 P dxz 0.0 0.0 0.0 0.0 0.0 4.6
45835 3 P dyz 0.0 0.0 0.0 0.0 0.0 1.5
45836 3 P dx2y2 2.5 1.4 0.0 0.0 0.5 0.0
45837 3 P dxy 0.7 4.7 0.0 0.0 1.8 0.0
45838 3 P f+3 0.1 0.0 0.0 0.0 0.0 0.0
45839 3 P f-3 0.0 0.1 0.0 0.0 0.0 0.0
45840 4 O s 0.0 8.0 0.0 0.0 0.5 0.0
45841 4 O pz 0.0 0.0 0.0 0.0 0.0 0.4
45842 4 O px 2.3 1.7 0.0 0.0 0.1 0.0
45843 4 O py 6.4 0.6 0.0 0.0 0.0 0.0
45844 4 O dz2 0.0 0.7 0.0 0.0 0.2 0.0
45845 4 O dxz 0.0 0.0 0.0 0.0 0.0 4.8
45846 4 O dyz 0.0 0.0 0.0 0.0 0.0 1.6
45847 4 O dx2y2 1.2 0.6 0.0 0.0 0.4 0.0
45848 4 O dxy 0.4 1.8 0.0 0.0 1.2 0.0
45849 4 O f0 0.0 0.0 0.0 62.0 0.0 1.3
45850 4 O f+1 0.3 1.7 23.5 0.0 2.5 0.0
45851 4 O f-1 0.8 0.6 69.4 0.0 0.9 0.0
45852 4 O f+2 0.0 0.0 0.0 9.1 0.0 0.5
45853 4 O f-2 0.0 0.0 0.0 28.2 0.0 1.7
45854 4 O f+3 14.4 0.0 6.3 0.0 0.0 0.0
45855 4 O f-3 0.0 3.2 0.0 0.0 7.8 0.0
45856
45857 138 139 140 141 142 143
45858 5.77998 5.90903 6.03345 6.03770 6.13673 6.13680
45859 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45860 -------- -------- -------- -------- -------- --------
45861 0 C s 0.0 7.2 0.2 0.0 0.0 0.0
45862 0 C px 0.8 3.4 0.0 0.0 0.0 0.0
45863 0 C py 2.4 1.1 0.0 0.0 0.0 0.0
45864 0 C dz2 0.0 0.7 0.5 0.0 0.0 0.0
45865 0 C dxz 0.0 0.0 0.0 0.2 0.0 0.0
45866 0 C dyz 0.0 0.0 0.0 0.5 0.0 0.0
45867 0 C dx2y2 11.5 0.7 0.1 0.0 0.0 0.0
45868 0 C dxy 3.7 2.1 0.2 0.0 0.0 0.0
45869 0 C f+1 0.0 3.1 3.3 0.0 0.1 0.0
45870 0 C f-1 0.2 1.0 1.1 0.0 0.0 0.0
45871 0 C f+2 0.0 0.0 0.0 6.4 0.0 0.1
45872 0 C f-2 0.0 0.0 0.0 2.1 0.0 0.0
45873 0 C f+3 3.0 0.0 0.0 0.0 0.0 0.0
45874 0 C f-3 0.0 4.3 4.2 0.0 0.1 0.0
45875 1 C s 0.0 14.1 0.1 0.0 0.0 0.0
45876 1 C px 2.8 6.5 0.1 0.0 0.0 0.0
45877 1 C py 8.8 2.2 0.0 0.0 0.0 0.0
45878 1 C dz2 0.0 1.6 0.1 0.0 0.0 0.0
45879 1 C dyz 0.0 0.0 0.0 0.1 0.0 0.0
45880 1 C dx2y2 0.2 1.1 0.0 0.0 0.0 0.0
45881 1 C dxy 0.1 3.6 0.0 0.0 0.0 0.0
45882 1 C f+1 0.5 1.8 1.3 0.0 0.1 0.0
45883 1 C f-1 1.5 0.6 0.5 0.0 0.0 0.0
45884 1 C f+2 0.0 0.0 0.0 1.5 0.0 0.1
45885 1 C f-2 0.0 0.0 0.0 0.5 0.0 0.0
45886 1 C f+3 29.8 0.0 0.0 0.0 0.0 0.0
45887 1 C f-3 0.0 4.9 0.3 0.0 0.0 0.0
45888 2 C s 0.0 2.8 0.0 0.0 0.0 0.0
45889 2 C px 0.9 1.5 0.0 0.0 0.0 0.0
45890 2 C py 2.8 0.5 0.0 0.0 0.0 0.0
45891 2 C dz2 0.0 1.7 0.1 0.0 0.0 0.0
45892 2 C dx2y2 9.6 1.3 0.0 0.0 0.0 0.0
45893 2 C dxy 3.1 4.2 0.0 0.0 0.0 0.0
45894 2 C f+2 0.0 0.0 0.0 0.2 0.0 0.1
45895 2 C f+3 1.6 0.0 0.0 0.0 0.0 0.0
45896 2 C f-3 0.0 0.3 0.1 0.0 0.1 0.0
45897 3 P s 0.0 0.4 0.0 0.0 0.0 0.0
45898 3 P px 0.0 0.2 0.0 0.0 0.0 0.0
45899 3 P dz2 0.0 0.0 0.9 0.0 74.3 0.0
45900 3 P dxz 0.0 0.0 0.0 0.4 0.0 25.0
45901 3 P dyz 0.0 0.0 0.0 1.2 0.0 73.3
45902 3 P dx2y2 4.7 0.0 0.1 0.0 5.8 0.0
45903 3 P dxy 1.4 0.0 0.4 0.0 18.3 0.0
45904 4 O s 0.0 3.5 0.1 0.0 0.0 0.0
45905 4 O px 0.1 9.8 0.1 0.0 0.0 0.0
45906 4 O py 0.3 3.3 0.0 0.0 0.0 0.0
45907 4 O dz2 0.0 0.6 5.2 0.0 0.1 0.0
45908 4 O dxz 0.0 0.0 0.0 1.5 0.0 0.0
45909 4 O dyz 0.0 0.0 0.0 4.4 0.0 0.1
45910 4 O dx2y2 4.9 1.0 0.2 0.0 0.0 0.0
45911 4 O dxy 1.6 3.0 0.7 0.0 0.0 0.0
45912 4 O f+1 0.0 2.9 36.7 0.0 0.4 0.0
45913 4 O f-1 0.2 1.0 12.4 0.0 0.2 0.0
45914 4 O f+2 0.0 0.0 0.0 61.2 0.0 0.8
45915 4 O f-2 0.0 0.0 0.0 19.7 0.0 0.3
45916 4 O f+3 3.4 0.0 0.0 0.0 0.0 0.0
45917 4 O f-3 0.0 1.5 30.6 0.0 0.4 0.0
45918
45919 144 145 146 147 148 149
45920 6.37459 6.44379 6.45327 6.75015 6.75729 6.95954
45921 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45922 -------- -------- -------- -------- -------- --------
45923 0 C s 7.2 0.0 0.0 0.3 0.0 16.6
45924 0 C pz 0.0 0.2 0.0 0.0 0.0 0.0
45925 0 C px 6.9 0.0 0.0 0.0 0.0 1.6
45926 0 C py 2.3 0.0 0.1 0.0 0.0 0.5
45927 0 C dz2 0.0 0.0 0.0 0.2 0.0 4.1
45928 0 C dxz 0.0 0.4 0.0 0.0 0.0 0.0
45929 0 C dyz 0.0 0.1 0.0 0.0 0.1 0.0
45930 0 C dx2y2 0.0 0.0 0.4 0.1 0.0 3.1
45931 0 C dxy 0.1 0.0 0.1 0.3 0.0 9.5
45932 0 C f+1 0.2 0.0 0.0 0.3 0.0 0.2
45933 0 C f-1 0.1 0.0 0.0 0.1 0.0 0.1
45934 0 C f+2 0.0 0.0 0.0 0.0 0.3 0.0
45935 0 C f-2 0.0 0.0 0.0 0.0 0.1 0.0
45936 0 C f-3 0.6 0.0 0.0 0.0 0.0 0.6
45937 1 C s 9.0 0.0 0.0 0.0 0.0 0.5
45938 1 C pz 0.0 0.7 0.0 0.0 0.0 0.0
45939 1 C px 0.3 0.0 0.2 0.0 0.0 1.5
45940 1 C py 0.1 0.0 0.5 0.0 0.0 0.5
45941 1 C dz2 1.2 0.0 0.0 0.0 0.0 0.4
45942 1 C dxz 0.0 1.0 0.0 0.0 0.0 0.0
45943 1 C dyz 0.0 0.3 0.0 0.0 0.0 0.0
45944 1 C dx2y2 0.9 0.0 1.0 0.0 0.0 0.3
45945 1 C dxy 2.7 0.0 0.3 0.0 0.0 0.9
45946 1 C f0 0.0 0.6 0.0 0.0 0.0 0.0
45947 1 C f+1 0.3 0.0 0.0 0.0 0.0 0.6
45948 1 C f-1 0.1 0.0 0.1 0.0 0.0 0.2
45949 1 C f+2 0.0 0.2 0.0 0.0 0.0 0.0
45950 1 C f-2 0.0 0.7 0.0 0.0 0.0 0.0
45951 1 C f+3 0.0 0.0 1.4 0.0 0.0 0.0
45952 1 C f-3 0.5 0.0 0.0 0.1 0.0 1.3
45953 2 C s 9.4 0.0 0.0 0.0 0.0 1.1
45954 2 C pz 0.0 1.3 0.0 0.0 0.0 0.0
45955 2 C px 0.4 0.0 0.3 0.0 0.0 0.9
45956 2 C py 0.1 0.0 1.0 0.0 0.0 0.3
45957 2 C dz2 0.2 0.0 0.0 0.0 0.0 0.1
45958 2 C dxz 0.0 0.8 0.0 0.0 0.0 0.0
45959 2 C dyz 0.0 0.3 0.0 0.0 0.0 0.0
45960 2 C dx2y2 0.1 0.0 0.8 0.0 0.0 0.0
45961 2 C dxy 0.4 0.0 0.3 0.0 0.0 0.1
45962 2 C f0 0.0 1.3 0.0 0.0 0.0 0.0
45963 2 C f-1 0.0 0.0 0.2 0.0 0.0 0.0
45964 2 C f+2 0.0 0.5 0.0 0.0 0.0 0.0
45965 2 C f-2 0.0 1.7 0.0 0.0 0.0 0.0
45966 2 C f+3 0.0 0.0 3.3 0.0 0.0 0.0
45967 2 C f-3 0.0 0.0 0.0 0.0 0.0 0.2
45968 3 P s 0.2 0.0 0.0 0.0 0.0 0.0
45969 3 P pz 0.0 0.4 0.0 0.0 0.0 0.0
45970 3 P py 0.0 0.0 0.3 0.0 0.0 0.0
45971 3 P dz2 7.1 0.0 0.0 0.0 0.0 0.1
45972 3 P dxz 0.0 65.3 0.0 0.0 0.0 0.0
45973 3 P dyz 0.0 22.3 0.0 0.0 0.0 0.0
45974 3 P dx2y2 5.5 0.0 66.5 0.0 0.0 0.1
45975 3 P dxy 17.7 0.0 21.0 0.0 0.0 0.2
45976 3 P f+3 0.0 0.0 0.2 0.0 0.0 0.0
45977 4 O s 16.4 0.0 0.0 0.1 0.0 2.1
45978 4 O px 3.2 0.0 0.0 0.1 0.0 5.6
45979 4 O py 1.1 0.0 0.0 0.0 0.0 1.9
45980 4 O dz2 1.0 0.0 0.0 66.9 0.0 9.9
45981 4 O dxz 0.0 1.2 0.0 0.0 23.9 0.0
45982 4 O dyz 0.0 0.4 0.0 0.0 70.5 0.0
45983 4 O dx2y2 1.0 0.0 1.3 6.3 0.0 2.4
45984 4 O dxy 3.2 0.0 0.4 19.5 0.0 7.5
45985 4 O f+1 0.1 0.0 0.0 3.2 0.0 6.8
45986 4 O f-1 0.0 0.0 0.0 1.1 0.0 2.3
45987 4 O f+2 0.0 0.0 0.0 0.0 3.7 0.0
45988 4 O f-2 0.0 0.0 0.0 0.0 1.2 0.0
45989 4 O f-3 0.0 0.0 0.0 1.2 0.0 15.6
45990
45991 150 151 152 153 154 155
45992 7.29392 7.29402 7.50904 7.51440 7.61749 7.89585
45993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
45994 -------- -------- -------- -------- -------- --------
45995 0 C s 0.0 0.0 0.0 0.0 3.6 3.0
45996 0 C pz 0.0 0.5 9.2 0.0 0.0 0.0
45997 0 C px 0.2 0.0 0.0 2.4 4.1 1.5
45998 0 C py 0.5 0.0 0.0 6.9 1.4 0.5
45999 0 C dz2 0.0 0.0 0.0 0.0 0.2 0.1
46000 0 C dxz 0.0 2.4 3.1 0.0 0.0 0.0
46001 0 C dyz 0.0 0.8 1.1 0.0 0.0 0.0
46002 0 C dx2y2 2.5 0.0 0.0 3.1 0.1 0.0
46003 0 C dxy 0.8 0.0 0.0 1.0 0.4 0.1
46004 0 C f0 0.0 0.1 5.8 0.0 0.0 0.0
46005 0 C f+1 0.0 0.0 0.0 0.2 1.1 0.3
46006 0 C f-1 0.0 0.0 0.0 0.7 0.4 0.1
46007 0 C f+2 0.0 0.0 2.4 0.0 0.0 0.0
46008 0 C f-2 0.0 0.1 7.3 0.0 0.0 0.0
46009 0 C f+3 0.2 0.0 0.0 14.5 0.0 0.0
46010 0 C f-3 0.0 0.0 0.0 0.0 2.7 0.7
46011 1 C s 0.0 0.0 0.0 0.0 2.3 3.5
46012 1 C pz 0.0 1.1 3.2 0.0 0.0 0.0
46013 1 C px 0.3 0.0 0.0 0.8 0.5 0.3
46014 1 C py 0.8 0.0 0.0 2.4 0.2 0.1
46015 1 C dz2 0.0 0.0 0.0 0.0 0.1 0.5
46016 1 C dxz 0.0 0.1 1.8 0.0 0.0 0.0
46017 1 C dyz 0.0 0.0 0.6 0.0 0.0 0.0
46018 1 C dx2y2 0.2 0.0 0.0 1.8 0.1 0.3
46019 1 C dxy 0.1 0.0 0.0 0.6 0.2 1.0
46020 1 C f0 0.0 0.3 0.6 0.0 0.0 0.0
46021 1 C f+2 0.0 0.1 0.3 0.0 0.0 0.0
46022 1 C f-2 0.0 0.4 0.8 0.0 0.0 0.0
46023 1 C f+3 0.8 0.0 0.0 1.5 0.0 0.0
46024 2 C s 0.0 0.0 0.0 0.0 1.3 13.2
46025 2 C px 0.0 0.0 0.0 0.0 0.7 8.6
46026 2 C py 0.1 0.0 0.0 0.1 0.2 2.9
46027 2 C dxz 0.0 0.2 0.3 0.0 0.0 0.0
46028 2 C dx2y2 0.2 0.0 0.0 0.3 0.0 0.1
46029 2 C dxy 0.1 0.0 0.0 0.1 0.1 0.2
46030 2 C f+1 0.0 0.0 0.0 0.0 0.0 0.3
46031 2 C f+3 0.1 0.0 0.0 0.0 0.0 0.0
46032 2 C f-3 0.0 0.0 0.0 0.0 0.0 0.6
46033 3 P s 0.0 0.0 0.0 0.0 1.1 12.0
46034 3 P px 0.0 0.0 0.0 0.0 0.4 4.4
46035 3 P py 0.0 0.0 0.0 0.0 0.2 1.5
46036 3 P dz2 0.0 0.0 0.0 0.0 1.1 8.5
46037 3 P dxz 0.0 0.2 0.2 0.0 0.0 0.0
46038 3 P dx2y2 0.3 0.0 0.0 0.2 0.8 6.2
46039 3 P dxy 0.1 0.0 0.0 0.1 2.5 19.3
46040 3 P f-3 0.0 0.0 0.0 0.0 0.0 0.1
46041 4 O s 0.0 0.0 0.0 0.0 3.8 6.0
46042 4 O pz 0.0 2.5 8.3 0.0 0.0 0.0
46043 4 O px 0.6 0.0 0.0 2.1 3.2 0.1
46044 4 O py 1.8 0.0 0.0 6.2 1.1 0.0
46045 4 O dz2 0.0 0.0 0.0 0.0 12.3 0.8
46046 4 O dxz 0.0 56.3 11.3 0.0 0.0 0.0
46047 4 O dyz 0.0 19.1 3.8 0.0 0.0 0.0
46048 4 O dx2y2 56.8 0.0 0.0 11.5 8.8 0.6
46049 4 O dxy 18.3 0.0 0.0 3.7 27.2 1.8
46050 4 O f0 0.0 5.8 14.9 0.0 0.0 0.0
46051 4 O f+1 0.2 0.0 0.0 0.6 4.9 0.2
46052 4 O f-1 0.7 0.0 0.0 1.8 1.7 0.1
46053 4 O f+2 0.0 2.3 6.1 0.0 0.0 0.0
46054 4 O f-2 0.0 7.3 18.8 0.0 0.0 0.0
46055 4 O f+3 14.4 0.0 0.0 37.1 0.0 0.0
46056 4 O f-3 0.0 0.0 0.0 0.0 11.1 0.4
46057
46058 156 157 158
46059 14.17808 15.40635 16.15727
46060 0.00000 0.00000 0.00000
46061 -------- -------- --------
46062 0 C s 10.7 40.8 0.3
46063 0 C px 12.7 0.3 3.3
46064 0 C py 4.3 0.1 1.1
46065 0 C dz2 0.0 0.9 0.0
46066 0 C dx2y2 0.0 0.7 0.0
46067 0 C dxy 0.0 2.1 0.1
46068 0 C f+1 0.3 0.0 0.1
46069 0 C f-3 0.7 0.1 0.3
46070 1 C s 2.0 16.6 35.3
46071 1 C px 13.2 3.4 5.0
46072 1 C py 4.5 1.2 1.7
46073 1 C dz2 0.0 0.2 0.4
46074 1 C dx2y2 0.0 0.2 0.3
46075 1 C dxy 0.1 0.5 1.0
46076 1 C f+1 0.1 0.1 0.1
46077 1 C f-3 0.3 0.1 0.1
46078 2 C s 13.1 0.4 28.7
46079 2 C px 1.1 0.1 6.6
46080 2 C py 0.4 0.0 2.2
46081 2 C dz2 0.1 0.0 0.4
46082 2 C dx2y2 0.1 0.0 0.3
46083 2 C dxy 0.2 0.0 0.9
46084 2 C f-3 0.0 0.0 0.1
46085 4 O s 33.2 27.3 9.4
46086 4 O px 1.3 3.1 1.0
46087 4 O py 0.4 1.0 0.3
46088 4 O dz2 0.2 0.1 0.1
46089 4 O dx2y2 0.1 0.1 0.1
46090 4 O dxy 0.4 0.3 0.2
46091
46092----------------------------
46093LOEWDIN REDUCED ACTIVE MOs
46094----------------------------
46095
46096 12 13 14 15 16 17
46097 -0.67133 -0.66488 -0.51660 -0.46545 -0.33585 -0.73848
46098 2.00000 2.00000 2.00000 2.00000 2.00000 1.99073
46099 -------- -------- -------- -------- -------- --------
46100 0 C pz 0.0 29.3 0.0 1.6 0.0 0.0
46101 0 C py 0.0 0.0 9.5 0.0 8.2 0.0
46102 0 C dxz 0.0 2.4 0.0 5.6 0.0 0.0
46103 1 C pz 0.0 5.6 0.0 36.3 0.0 0.0
46104 1 C px 0.3 0.0 10.5 0.0 2.6 1.7
46105 1 C py 0.1 0.0 31.0 0.0 7.6 0.6
46106 2 C s 1.5 0.0 0.0 0.0 0.0 18.3
46107 2 C pz 0.0 1.2 0.0 34.5 0.0 0.0
46108 2 C px 6.7 0.0 7.8 0.0 2.6 23.1
46109 2 C py 2.3 0.0 22.8 0.0 7.5 7.9
46110 2 C dx2y2 0.2 0.0 0.8 0.0 6.6 0.0
46111 3 P s 73.7 0.0 0.0 0.0 0.0 1.4
46112 3 P px 10.2 0.0 1.7 0.0 13.6 29.7
46113 3 P py 3.5 0.0 5.0 0.0 39.9 10.1
46114 4 O pz 0.0 56.7 0.0 9.6 0.0 0.0
46115
46116 18 19 20 21 22 23
46117 -1.04752 -0.61309 -0.18103 0.52662 1.06263 0.80330
46118 1.98285 1.97286 1.00000 0.02673 0.01552 0.00927
46119 -------- -------- -------- -------- -------- --------
46120 0 C s 10.7 0.0 0.0 0.0 13.5 0.0
46121 0 C px 17.0 3.8 0.0 7.6 11.6 0.0
46122 0 C py 5.8 11.2 0.0 22.4 3.9 0.0
46123 0 C dx2y2 0.1 7.2 0.0 2.5 1.8 0.0
46124 0 C dxy 0.4 2.3 0.0 0.8 5.6 0.0
46125 1 C pz 0.0 0.0 8.8 0.0 0.0 0.0
46126 2 C s 0.0 0.0 0.0 0.0 0.0 19.7
46127 2 C pz 0.0 0.0 5.8 0.0 0.0 0.0
46128 2 C px 0.0 0.1 0.0 0.3 0.1 21.4
46129 2 C py 0.0 0.4 0.0 0.9 0.0 7.3
46130 2 C dxz 0.0 0.0 6.9 0.0 0.0 0.0
46131 3 P pz 0.0 0.0 65.7 0.0 0.0 0.0
46132 3 P px 0.0 0.2 0.0 0.9 0.0 24.2
46133 3 P py 0.0 0.6 0.0 2.7 0.0 8.2
46134 4 O s 1.9 0.0 0.0 0.0 5.6 0.0
46135 4 O px 45.2 17.7 0.0 11.3 31.2 0.0
46136 4 O py 15.3 52.3 0.0 33.5 10.6 0.0
46137
46138 24 25 26 27 28 29
46139 1.87585 0.05995 0.15984 0.22547 0.27502 0.29593
46140 0.00205 0.00000 0.00000 0.00000 0.00000 0.00000
46141 -------- -------- -------- -------- -------- --------
46142 0 C s 4.2 0.0 0.0 12.8 4.3 0.0
46143 0 C pz 0.0 20.4 0.0 0.0 0.0 22.7
46144 0 C px 5.9 0.0 0.0 2.6 19.1 0.0
46145 0 C py 2.0 0.0 0.1 0.9 6.5 0.0
46146 0 C dxy 9.7 0.0 0.9 0.9 0.3 0.0
46147 1 C s 0.9 0.0 0.0 9.5 3.2 0.0
46148 1 C pz 0.0 1.2 0.0 0.0 0.0 14.5
46149 1 C px 1.0 0.0 2.0 3.7 9.8 0.0
46150 1 C py 0.4 0.0 6.0 1.3 3.3 0.0
46151 1 C dxz 0.0 9.8 0.0 0.0 0.0 0.9
46152 2 C pz 0.0 21.3 0.0 0.0 0.0 4.5
46153 2 C px 0.1 0.0 6.6 9.1 0.2 0.0
46154 2 C py 0.0 0.0 19.5 3.1 0.1 0.0
46155 2 C dxz 0.0 0.0 0.0 0.0 0.0 7.2
46156 3 P s 0.0 0.0 0.0 9.7 11.3 0.0
46157 3 P pz 0.0 18.7 0.0 0.0 0.0 11.1
46158 3 P px 0.0 0.0 7.3 18.5 15.5 0.0
46159 3 P py 0.0 0.0 21.4 6.2 5.3 0.0
46160 3 P dxz 0.0 6.7 0.0 0.0 0.0 13.2
46161 3 P dx2y2 0.0 0.0 16.5 0.6 0.5 0.0
46162 3 P dxy 0.0 0.0 5.3 1.7 1.6 0.0
46163 4 O pz 0.0 9.5 0.0 0.0 0.0 8.1
46164 4 O px 5.9 0.0 0.3 3.5 7.1 0.0
46165 4 O dx2y2 10.5 0.0 0.1 0.0 0.0 0.0
46166 4 O dxy 33.3 0.0 0.0 0.0 0.0 0.0
46167 4 O f-3 5.3 0.0 0.0 0.0 0.0 0.0
46168
46169------------------------------------------------------------------------------
46170 ORCA POPULATION ANALYSIS
46171------------------------------------------------------------------------------
46172Input electron density ... c3po-opt-freq-casscf-tz.scfp
46173Input spin density ... c3po-opt-freq-casscf-tz.scfr
46174BaseName (.gbw .S,...) ... c3po-opt-freq-casscf-tz
46175
46176 ********************************
46177 * MULLIKEN POPULATION ANALYSIS *
46178 ********************************
46179
46180------------------------------------------
46181MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES
46182------------------------------------------
46183 0 C : 0.380802 0.043888
46184 1 C : 0.278740 0.114346
46185 2 C : -0.437610 0.069249
46186 3 P : -0.015916 0.744541
46187 4 O : -0.206016 0.027974
46188 5 -: 0.000000 0.000000
46189Sum of atomic charges : -0.0000000
46190Sum of atomic spin densities: 1.0000000
46191
46192---------------------------------------------------
46193MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
46194---------------------------------------------------
46195CHARGE
46196 0 C s : 3.150597 s : 3.150597
46197 pz : 0.640845 p : 2.246420
46198 px : 0.806430
46199 py : 0.799144
46200 dz2 : 0.006213 d : 0.202186
46201 dxz : 0.058837
46202 dyz : 0.019933
46203 dx2y2 : 0.078876
46204 dxy : 0.038327
46205 f0 : 0.003180 f : 0.019996
46206 f+1 : 0.000656
46207 f-1 : 0.000526
46208 f+2 : 0.001434
46209 f-2 : 0.004446
46210 f+3 : 0.008270
46211 f-3 : 0.001484
46212 1 C s : 2.925960 s : 2.925960
46213 pz : 1.091222 p : 2.745685
46214 px : 0.602496
46215 py : 1.051967
46216 dz2 : 0.001219 d : 0.037613
46217 dxz : 0.008817
46218 dyz : 0.003006
46219 dx2y2 : 0.016711
46220 dxy : 0.007861
46221 f0 : 0.001589 f : 0.012002
46222 f+1 : 0.000706
46223 f-1 : 0.000376
46224 f+2 : 0.000760
46225 f-2 : 0.002373
46226 f+3 : 0.004534
46227 f-3 : 0.001664
46228 2 C s : 3.586484 s : 3.586484
46229 pz : 0.805202 p : 2.736130
46230 px : 1.014638
46231 py : 0.916290
46232 dz2 : 0.003061 d : 0.104476
46233 dxz : 0.025948
46234 dyz : 0.008850
46235 dx2y2 : 0.045433
46236 dxy : 0.021185
46237 f0 : 0.001238 f : 0.010520
46238 f+1 : 0.000854
46239 f-1 : 0.000409
46240 f+2 : 0.000584
46241 f-2 : 0.001833
46242 f+3 : 0.003653
46243 f-3 : 0.001949
46244 3 P s : 5.900925 s : 5.900925
46245 pz : 2.796574 p : 8.984694
46246 px : 2.996442
46247 py : 3.191679
46248 dz2 : 0.014828 d : 0.118330
46249 dxz : 0.019172
46250 dyz : 0.006536
46251 dx2y2 : 0.038692
46252 dxy : 0.039103
46253 f0 : 0.000692 f : 0.011966
46254 f+1 : 0.001319
46255 f-1 : 0.000497
46256 f+2 : 0.000498
46257 f-2 : 0.001565
46258 f+3 : 0.004100
46259 f-3 : 0.003295
46260 4 O s : 3.796611 s : 3.796611
46261 pz : 1.481673 p : 4.366917
46262 px : 1.403646
46263 py : 1.481597
46264 dz2 : 0.003799 d : 0.039744
46265 dxz : 0.009277
46266 dyz : 0.003143
46267 dx2y2 : 0.011588
46268 dxy : 0.011938
46269 f0 : 0.000278 f : 0.002744
46270 f+1 : 0.000316
46271 f-1 : 0.000134
46272 f+2 : 0.000123
46273 f-2 : 0.000382
46274 f+3 : 0.000730
46275 f-3 : 0.000781
46276 5 -
46277
46278SPIN
46279 0 C s : 0.000147 s : 0.000147
46280 pz : 0.035896 p : 0.035851
46281 px : -0.000045
46282 py : -0.000001
46283 dz2 : 0.000005 d : 0.007863
46284 dxz : 0.005859
46285 dyz : 0.001984
46286 dx2y2 : 0.000006
46287 dxy : 0.000009
46288 f0 : 0.000009 f : 0.000028
46289 f+1 : -0.000001
46290 f-1 : -0.000000
46291 f+2 : 0.000006
46292 f-2 : 0.000019
46293 f+3 : 0.000000
46294 f-3 : -0.000004
46295 1 C s : -0.000150 s : -0.000150
46296 pz : 0.117606 p : 0.110255
46297 px : -0.005487
46298 py : -0.001864
46299 dz2 : 0.000017 d : 0.004201
46300 dxz : 0.003099
46301 dyz : 0.001049
46302 dx2y2 : 0.000010
46303 dxy : 0.000027
46304 f0 : 0.000011 f : 0.000040
46305 f+1 : -0.000001
46306 f-1 : -0.000000
46307 f+2 : 0.000008
46308 f-2 : 0.000023
46309 f+3 : -0.000000
46310 f-3 : -0.000002
46311 2 C s : 0.001517 s : 0.001517
46312 pz : 0.057912 p : 0.042742
46313 px : -0.011317
46314 py : -0.003853
46315 dz2 : -0.000038 d : 0.024951
46316 dxz : 0.018704
46317 dyz : 0.006379
46318 dx2y2 : -0.000023
46319 dxy : -0.000072
46320 f0 : 0.000038 f : 0.000040
46321 f+1 : -0.000026
46322 f-1 : -0.000009
46323 f+2 : 0.000020
46324 f-2 : 0.000064
46325 f+3 : -0.000000
46326 f-3 : -0.000048
46327 3 P s : 0.003058 s : 0.003058
46328 pz : 0.716769 p : 0.734340
46329 px : 0.013096
46330 py : 0.004475
46331 dz2 : 0.000201 d : 0.006778
46332 dxz : 0.004370
46333 dyz : 0.001490
46334 dx2y2 : 0.000173
46335 dxy : 0.000544
46336 f0 : -0.000114 f : 0.000365
46337 f+1 : -0.000002
46338 f-1 : -0.000001
46339 f+2 : 0.000107
46340 f-2 : 0.000337
46341 f+3 : 0.000000
46342 f-3 : 0.000039
46343 4 O s : 0.000003 s : 0.000003
46344 pz : 0.028136 p : 0.028186
46345 px : 0.000053
46346 py : -0.000002
46347 dz2 : -0.000005 d : -0.000204
46348 dxz : -0.000128
46349 dyz : -0.000043
46350 dx2y2 : -0.000007
46351 dxy : -0.000022
46352 f0 : -0.000002 f : -0.000011
46353 f+1 : -0.000001
46354 f-1 : -0.000000
46355 f+2 : -0.000001
46356 f-2 : -0.000004
46357 f+3 : 0.000000
46358 f-3 : -0.000003
46359 5 -
46360
46361------------------------
46362MULLIKEN OVERLAP CHARGES
46363------------------------
46364B( 0-C , 1-C ) : 1.0404 B( 0-C , 2-C ) : -0.9851 B( 0-C , 4-O ) : 1.2052
46365B( 1-C , 2-C ) : 0.1585 B( 1-C , 3-P ) : -0.2115 B( 2-C , 3-P ) : 1.2423
46366
46367
46368
46369 *******************************
46370 * LOEWDIN POPULATION ANALYSIS *
46371 *******************************
46372
46373-----------------------------------------
46374LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES
46375-----------------------------------------
46376 0 C : -0.175193 0.062374
46377 1 C : -0.175732 0.100739
46378 2 C : -0.224962 0.142139
46379 3 P : 0.246032 0.667988
46380 4 O : 0.329856 0.026760
46381 5 -: 0.000000 0.000000
46382
46383--------------------------------------------------
46384LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
46385--------------------------------------------------
46386CHARGE
46387 0 C s : 2.796410 s : 2.796410
46388 pz : 0.652936 p : 2.546875
46389 px : 1.030315
46390 py : 0.863624
46391 dz2 : 0.048163 d : 0.731911
46392 dxz : 0.180830
46393 dyz : 0.061250
46394 dx2y2 : 0.259621
46395 dxy : 0.182048
46396 f0 : 0.011880 f : 0.099997
46397 f+1 : 0.010732
46398 f-1 : 0.004872
46399 f+2 : 0.004946
46400 f-2 : 0.015333
46401 f+3 : 0.029148
46402 f-3 : 0.023087
46403 1 C s : 2.756898 s : 2.756898
46404 pz : 0.925967 p : 3.097312
46405 px : 1.100677
46406 py : 1.070668
46407 dz2 : 0.029321 d : 0.273264
46408 dxz : 0.046111
46409 dyz : 0.015681
46410 dx2y2 : 0.092613
46411 dxy : 0.089538
46412 f0 : 0.004599 f : 0.048257
46413 f+1 : 0.006434
46414 f-1 : 0.002690
46415 f+2 : 0.001941
46416 f-2 : 0.006061
46417 f+3 : 0.012374
46418 f-3 : 0.014158
46419 2 C s : 2.886258 s : 2.886258
46420 pz : 0.772851 p : 2.860950
46421 px : 1.151927
46422 py : 0.936173
46423 dz2 : 0.026762 d : 0.441384
46424 dxz : 0.094147
46425 dyz : 0.032107
46426 dx2y2 : 0.177237
46427 dxy : 0.111130
46428 f0 : 0.003661 f : 0.036370
46429 f+1 : 0.004199
46430 f-1 : 0.001887
46431 f+2 : 0.001542
46432 f-2 : 0.004845
46433 f+3 : 0.011148
46434 f-3 : 0.009088
46435 3 P s : 5.482527 s : 5.482527
46436 pz : 2.744540 p : 9.032981
46437 px : 3.109183
46438 py : 3.179258
46439 dz2 : 0.029894 d : 0.199574
46440 dxz : 0.030172
46441 dyz : 0.010287
46442 dx2y2 : 0.054149
46443 dxy : 0.075071
46444 f0 : 0.003500 f : 0.038886
46445 f+1 : 0.005709
46446 f-1 : 0.002248
46447 f+2 : 0.001464
46448 f-2 : 0.004596
46449 f+3 : 0.008491
46450 f-3 : 0.012879
46451 4 O s : 3.350211 s : 3.350211
46452 pz : 1.352796 p : 4.240096
46453 px : 1.467416
46454 py : 1.419884
46455 dz2 : 0.009289 d : 0.073341
46456 dxz : 0.010979
46457 dyz : 0.003720
46458 dx2y2 : 0.022675
46459 dxy : 0.026678
46460 f0 : 0.000465 f : 0.006496
46461 f+1 : 0.000921
46462 f-1 : 0.000386
46463 f+2 : 0.000195
46464 f-2 : 0.000605
46465 f+3 : 0.001824
46466 f-3 : 0.002100
46467 5 -
46468
46469SPIN
46470 0 C s : 0.000001 s : 0.000001
46471 pz : 0.035195 p : 0.035188
46472 px : -0.000014
46473 py : 0.000007
46474 dz2 : -0.000000 d : 0.027191
46475 dxz : 0.020311
46476 dyz : 0.006878
46477 dx2y2 : 0.000003
46478 dxy : -0.000001
46479 f0 : 0.000000 f : -0.000005
46480 f+1 : -0.000001
46481 f-1 : -0.000000
46482 f+2 : 0.000000
46483 f-2 : 0.000001
46484 f+3 : -0.000001
46485 f-3 : -0.000004
46486 1 C s : 0.000019 s : 0.000019
46487 pz : 0.087742 p : 0.087779
46488 px : 0.000026
46489 py : 0.000011
46490 dz2 : -0.000029 d : 0.012883
46491 dxz : 0.009703
46492 dyz : 0.003301
46493 dx2y2 : -0.000021
46494 dxy : -0.000071
46495 f0 : 0.000027 f : 0.000057
46496 f+1 : -0.000000
46497 f-1 : -0.000000
46498 f+2 : 0.000007
46499 f-2 : 0.000024
46500 f+3 : 0.000000
46501 f-3 : -0.000000
46502 2 C s : -0.003645 s : -0.003645
46503 pz : 0.057694 p : 0.052560
46504 px : -0.003831
46505 py : -0.001303
46506 dz2 : 0.000002 d : 0.093073
46507 dxz : 0.069386
46508 dyz : 0.023662
46509 dx2y2 : 0.000006
46510 dxy : 0.000017
46511 f0 : 0.000038 f : 0.000151
46512 f+1 : 0.000006
46513 f-1 : 0.000002
46514 f+2 : 0.000020
46515 f-2 : 0.000063
46516 f+3 : 0.000000
46517 f-3 : 0.000021
46518 3 P s : 0.000688 s : 0.000688
46519 pz : 0.656952 p : 0.667429
46520 px : 0.007806
46521 py : 0.002671
46522 dz2 : -0.000369 d : 0.000456
46523 dxz : 0.001331
46524 dyz : 0.000454
46525 dx2y2 : -0.000231
46526 dxy : -0.000728
46527 f0 : 0.000034 f : -0.000585
46528 f+1 : -0.000195
46529 f-1 : -0.000067
46530 f+2 : 0.000010
46531 f-2 : 0.000033
46532 f+3 : -0.000000
46533 f-3 : -0.000400
46534 4 O s : 0.000006 s : 0.000006
46535 pz : 0.025192 p : 0.025247
46536 px : 0.000055
46537 py : 0.000001
46538 dz2 : -0.000006 d : 0.001393
46539 dxz : 0.001067
46540 dyz : 0.000361
46541 dx2y2 : -0.000007
46542 dxy : -0.000023
46543 f0 : 0.000045 f : 0.000114
46544 f+1 : -0.000001
46545 f-1 : -0.000000
46546 f+2 : 0.000018
46547 f-2 : 0.000056
46548 f+3 : 0.000000
46549 f-3 : -0.000003
46550 5 -
46551
46552---------------------------------
46553LOEWDIN BOND ORDERS (THRESH 0.050000)
46554---------------------------------
46555B( 0-C , 1-C ) : 1.9318 B( 0-C , 2-C ) : 0.4016 B( 0-C , 3-P ) : 0.1017
46556B( 0-C , 4-O ) : 2.8953 B( 1-C , 2-C ) : 2.1329 B( 1-C , 3-P ) : 0.3096
46557B( 1-C , 4-O ) : 0.2239 B( 2-C , 3-P ) : 2.3004 B( 2-C , 4-O ) : 0.0612
46558
46559
46560
46561 *****************************
46562 * MAYER POPULATION ANALYSIS *
46563 *****************************
46564
46565 NA - Mulliken gross atomic population
46566 ZA - Total nuclear charge
46567 QA - Mulliken gross atomic charge
46568 VA - Mayer's total valence
46569 BVA - Mayer's bonded valence
46570 FA - Mayer's free valence
46571
46572 ATOM NA ZA QA VA BVA FA
46573 0 C 5.6192 6.0000 0.3808 3.7085 3.6412 0.0673
46574 1 C 5.7213 6.0000 0.2787 3.2464 3.2311 0.0153
46575 2 C 6.4376 6.0000 -0.4376 3.3822 3.3527 0.0295
46576 3 P 15.0159 15.0000 -0.0159 2.7426 2.2002 0.5423
46577 4 O 8.2060 8.0000 -0.2060 2.4124 2.3064 0.1060
46578 5 - 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
46579
46580 Mayer bond orders larger than 0.100000
46581B( 0-C , 1-C ) : 1.5328 B( 0-C , 3-P ) : 0.1092 B( 0-C , 4-O ) : 2.0389
46582B( 1-C , 2-C ) : 1.4257 B( 1-C , 3-P ) : 0.1091 B( 1-C , 4-O ) : 0.1635
46583B( 2-C , 3-P ) : 1.9224
46584
46585
46586-------------------------------------------------------------
46587 Forming the transition density ... done in 0.000396 sec
46588-------------------------------------------------------------
46589
46590
46591
46592==========================================
46593CASSCF UV, CD spectra and dipole moments
46594==========================================
46595-------------------
46596ABSORPTION SPECTRUM
46597-------------------
46598
46599Center of mass = ( 0.0000, -0.0000, -0.0000)
46600Nuclear contribution to the dipole moment = -1.798512, -1.049198, 0.000036 au
46601
46602Calculating the Dipole integrals ... done
46603Transforming integrals ... done
46604Calculating the Linear Momentum integrals ... done
46605Transforming integrals ... done
46606Calculating the Angular Momentum integrals ... done
46607Transforming integrals ... done
46608
46609------------------------------------------------------------------------------
46610 DIPOLE MOMENTS
46611------------------------------------------------------------------------------
46612 Root Block TX TY TZ |T|
46613 (Debye) (Debye) (Debye) (Debye)
46614------------------------------------------------------------------------------
46615 0 0 -0.10021 -0.05686 -0.00007 0.11522
46616
46617--------------
46618CASSCF TIMINGS
46619--------------
46620
46621Total time ... 13.0 sec
46622Sum of individual times ... 12.7 sec ( 98.2%)
46623
46624Calculation of AO operators
46625 F(Core) operator ... 2.6 sec ( 19.8%)
46626 G(Act) operator ... 2.5 sec ( 19.7%)
46627 J(AO) operators ... 0.0 sec ( 0.0%)
46628Calculation of MO transformed quantities
46629 J(MO) operators ... 7.3 sec ( 56.4%)
46630 (pq|rs) integrals ... 0.0 sec ( 0.0%)
46631 AO->MO one electron integrals ... 0.0 sec ( 0.0%)
46632Configuration interaction steps
46633 CI-setup phase ... 0.0 sec ( 0.1%)
46634 CI-solution phase ... 0.3 sec ( 2.0%)
46635 Generation of densities ... 0.0 sec ( 0.1%)
46636Orbital improvement steps
46637 Orbital gradient ... 0.0 sec ( 0.0%)
46638 O(1) converger ... 0.0 sec ( 0.0%)
46639Properties ... 0.0 sec ( 0.0%)
46640 SOC integral calculation ... 0.0 sec ( 0.0%)
46641 SSC RMEs (incl. integrals) ... 0.0 sec ( 0.0%)
46642 SOC RMEs ... 0.0 sec ( 0.0%)
46643
46644Maximum memory used throughout the entire CASSCF-calculation: 113.4 MB
46645
46646------------------------- --------------------
46647FINAL SINGLE POINT ENERGY -529.225958732244
46648------------------------- --------------------
46649
46650 *** OPTIMIZATION RUN DONE ***
46651
46652 ***************************************
46653 * ORCA property calculations *
46654 ***************************************
46655
46656 ---------------------
46657 Active property flags
46658 ---------------------
46659 (+) Dipole Moment
46660
46661
46662------------------------------------------------------------------------------
46663 ORCA ELECTRIC PROPERTIES CALCULATION
46664------------------------------------------------------------------------------
46665
46666Dipole Moment Calculation ... on
46667Quadrupole Moment Calculation ... off
46668Polarizability Calculation ... off
46669GBWName ... c3po-opt-freq-casscf-tz.gbw
46670Electron density ... c3po-opt-freq-casscf-tz.scfp
46671SHARK General Contraction Test: (Partially) Generally contracted basis detected
46672 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
46673 -> Initialize Partial General Contraction ... ok
46674 -> Checking for pre-screening matrix
46675 -> Pre-screening matrix found on disk - Trying to read with NShells=92
46676 -> Passing Pre-screening matrix on to SHARK ...ok
46677 -> Leaving CheckPreScreeningMatrix
46678 -> Pre-screening check done
46679 -> done initializing partial contraction
46680SHARK Warning: The basis set dimension has changed.
46681 -> Pre-screening successfully read from disk
46682 -> Pre-screening set to shark
46683 -> Redoing Shell Pair Data ... ok
46684----------------------
46685SHARK INTEGRAL PACKAGE
46686----------------------
46687
46688Number of atoms ... 6
46689Number of basis functions ... 208
46690Number of shells ... 92
46691Maximum angular momentum ... 3
46692Integral batch strategy ... SHARK/LIBINT Hybrid
46693RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
46694Printlevel ... 2
46695Contraction scheme used ... PARTIAL GENERAL contraction
46696Coulomb Range Separation ... NOT USED
46697Exchange Range Separation ... NOT USED
46698Finite Nucleus Model ... NOT USED
46699Auxiliary Coulomb fitting basis ... NOT available
46700Auxiliary J/K fitting basis ... NOT available
46701Auxiliary Correlation fitting basis ... NOT available
46702Auxiliary 'external' fitting basis ... NOT available
46703Integral threshold ... 1.000000e-13
46704Primitive cut-off ... 1.000000e-14
46705Primitive pair pre-selection threshold ... 1.000000e-14
46706
46707The origin for moment calculation is the CENTER OF MASS = ( 0.000018, -0.000021 -0.000015)
46708
46709-------------
46710DIPOLE MOMENT
46711-------------
46712 X Y Z
46713Electronic contribution: 1.75909 1.02683 -0.00006
46714Nuclear contribution : -1.79851 -1.04920 0.00004
46715 -----------------------------------------
46716Total Dipole Moment : -0.03943 -0.02237 -0.00003
46717 -----------------------------------------
46718Magnitude (a.u.) : 0.04533
46719Magnitude (Debye) : 0.11522
46720
46721
46722
46723--------------------
46724Rotational spectrum
46725--------------------
46726
46727Rotational constants in cm-1: 370274.048305 0.046764 0.046764
46728Rotational constants in MHz : 11100536707.485661 1401.956603 1401.956426
46729
46730 Dipole components along the rotational axes:
46731x,y,z [a.u.] : 0.045327 -0.000537 -0.000005
46732x,y,z [Debye]: 0.115212 -0.001366 -0.000012
46733
46734
46735
46736----------------------------------------------------------------------------
46737 ORCA NUMERICAL FREQUENCIES
46738 (4-process run)
46739----------------------------------------------------------------------------
46740
46741Number of atoms ... 6
46742Central differences ... used
46743Number of displacements ... 30
46744Numerical increment ... 5.000e-03 bohr
46745IR-spectrum generation ... on
46746Raman-spectrum generation ... off
46747Surface Crossing Hessian ... off
46748
46749The output will be reduced. Please look at the following files:
46750SCF program output ... >c3po-opt-freq-casscf-tz.lastscf
46751Integral program output ... >c3po-opt-freq-casscf-tz.lastint
46752Gradient program output ... >c3po-opt-freq-casscf-tz.lastgrad
46753Dipole moment program output ... >c3po-opt-freq-casscf-tz.lastmom
46754AutoCI program output ... >c3po-opt-freq-casscf-tz.lastautoci
46755
46756 << Calculating on displaced geometry 2 (of 30) >>
46757 << Calculating on displaced geometry 1 (of 30) >>
46758 << Calculating on displaced geometry 3 (of 30) >>
46759 << Calculating on displaced geometry 4 (of 30) >>
46760SHARK General Contraction Test: (Partially) Generally contracted basis detected
46761 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
46762 -> Initialize Partial General Contraction ... ok
46763 -> Checking for pre-screening matrix
46764 -> Pre-screening matrix found on disk - Trying to read with NShells=92
46765 -> Passing Pre-screening matrix on to SHARK ...ok
46766 -> Leaving CheckPreScreeningMatrix
46767 -> Pre-screening check done
46768 -> done initializing partial contraction
46769SHARK Warning: The basis set dimension has changed.
46770 -> Pre-screening successfully read from disk
46771 -> Pre-screening set to shark
46772 -> Redoing Shell Pair Data ... ok
46773----------------------
46774SHARK INTEGRAL PACKAGE
46775----------------------
46776
46777Number of atoms ... 6
46778Number of basis functions ... 208
46779Number of shells ... 92
46780Maximum angular momentum ... 3
46781Integral batch strategy ... SHARK/LIBINT Hybrid
46782RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
46783Printlevel ... 2
46784Contraction scheme used ... PARTIAL GENERAL contraction
46785Coulomb Range Separation ... NOT USED
46786Exchange Range Separation ... NOT USED
46787Finite Nucleus Model ... NOT USED
46788Auxiliary Coulomb fitting basis ... NOT available
46789Auxiliary J/K fitting basis ... NOT available
46790Auxiliary Correlation fitting basis ... NOT available
46791Auxiliary 'external' fitting basis ... NOT available
46792Integral threshold ... 1.000000e-13
46793Primitive cut-off ... 1.000000e-14
46794Primitive pair pre-selection threshold ... 1.000000e-14
46795
46796SHARK General Contraction Test: (Partially) Generally contracted basis detected
46797 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
46798 -> Initialize Partial General Contraction ... ok
46799 -> Checking for pre-screening matrix
46800 -> Pre-screening matrix found on disk - Trying to read with NShells=92
46801 -> Passing Pre-screening matrix on to SHARK ...ok
46802 -> Leaving CheckPreScreeningMatrix
46803 -> Pre-screening check done
46804 -> done initializing partial contraction
46805SHARK Warning: The basis set dimension has changed.
46806 -> Pre-screening successfully read from disk
46807 -> Pre-screening set to shark
46808 -> Redoing Shell Pair Data ... ok
46809----------------------
46810SHARK INTEGRAL PACKAGE
46811----------------------
46812
46813Number of atoms ... 6
46814Number of basis functions ... 208
46815Number of shells ... 92
46816Maximum angular momentum ... 3
46817Integral batch strategy ... SHARK/LIBINT Hybrid
46818RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
46819Printlevel ... 2
46820Contraction scheme used ... PARTIAL GENERAL contraction
46821Coulomb Range Separation ... NOT USED
46822Exchange Range Separation ... NOT USED
46823Finite Nucleus Model ... NOT USED
46824Auxiliary Coulomb fitting basis ... NOT available
46825Auxiliary J/K fitting basis ... NOT available
46826Auxiliary Correlation fitting basis ... NOT available
46827Auxiliary 'external' fitting basis ... NOT available
46828Integral threshold ... 1.000000e-13
46829Primitive cut-off ... 1.000000e-14
46830Primitive pair pre-selection threshold ... 1.000000e-14
46831
46832SHARK General Contraction Test: (Partially) Generally contracted basis detected
46833 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
46834 -> Initialize Partial General Contraction ... ok
46835 -> Checking for pre-screening matrix
46836 -> Pre-screening matrix found on disk - Trying to read with NShells=92
46837 -> Passing Pre-screening matrix on to SHARK ...ok
46838 -> Leaving CheckPreScreeningMatrix
46839 -> Pre-screening check done
46840 -> done initializing partial contraction
46841SHARK Warning: The basis set dimension has changed.
46842 -> Pre-screening successfully read from disk
46843 -> Pre-screening set to shark
46844 -> Redoing Shell Pair Data ... ok
46845----------------------
46846SHARK INTEGRAL PACKAGE
46847----------------------
46848
46849Number of atoms ... 6
46850Number of basis functions ... 208
46851Number of shells ... 92
46852Maximum angular momentum ... 3
46853Integral batch strategy ... SHARK/LIBINT Hybrid
46854RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
46855Printlevel ... 2
46856Contraction scheme used ... PARTIAL GENERAL contraction
46857Coulomb Range Separation ... NOT USED
46858Exchange Range Separation ... NOT USED
46859Finite Nucleus Model ... NOT USED
46860Auxiliary Coulomb fitting basis ... NOT available
46861Auxiliary J/K fitting basis ... NOT available
46862Auxiliary Correlation fitting basis ... NOT available
46863Auxiliary 'external' fitting basis ... NOT available
46864Integral threshold ... 1.000000e-13
46865Primitive cut-off ... 1.000000e-14
46866Primitive pair pre-selection threshold ... 1.000000e-14
46867
46868SHARK General Contraction Test: (Partially) Generally contracted basis detected
46869 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
46870 -> Initialize Partial General Contraction ... ok
46871 -> Checking for pre-screening matrix
46872 -> Pre-screening matrix found on disk - Trying to read with NShells=92
46873 -> Passing Pre-screening matrix on to SHARK ...ok
46874 -> Leaving CheckPreScreeningMatrix
46875 -> Pre-screening check done
46876 -> done initializing partial contraction
46877SHARK Warning: The basis set dimension has changed.
46878 -> Pre-screening successfully read from disk
46879 -> Pre-screening set to shark
46880 -> Redoing Shell Pair Data ... ok
46881----------------------
46882SHARK INTEGRAL PACKAGE
46883----------------------
46884
46885Number of atoms ... 6
46886Number of basis functions ... 208
46887Number of shells ... 92
46888Maximum angular momentum ... 3
46889Integral batch strategy ... SHARK/LIBINT Hybrid
46890RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
46891Printlevel ... 2
46892Contraction scheme used ... PARTIAL GENERAL contraction
46893Coulomb Range Separation ... NOT USED
46894Exchange Range Separation ... NOT USED
46895Finite Nucleus Model ... NOT USED
46896Auxiliary Coulomb fitting basis ... NOT available
46897Auxiliary J/K fitting basis ... NOT available
46898Auxiliary Correlation fitting basis ... NOT available
46899Auxiliary 'external' fitting basis ... NOT available
46900Integral threshold ... 1.000000e-13
46901Primitive cut-off ... 1.000000e-14
46902Primitive pair pre-selection threshold ... 1.000000e-14
46903
46904 << Calculating on displaced geometry 5 (of 30) >>
46905 << Calculating on displaced geometry 6 (of 30) >>
46906 << Calculating on displaced geometry 7 (of 30) >>
46907 << Calculating on displaced geometry 8 (of 30) >>
46908SHARK General Contraction Test: (Partially) Generally contracted basis detected
46909 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
46910 -> Initialize Partial General Contraction ... ok
46911 -> Checking for pre-screening matrix
46912 -> Pre-screening matrix found on disk - Trying to read with NShells=92
46913 -> Passing Pre-screening matrix on to SHARK ...ok
46914 -> Leaving CheckPreScreeningMatrix
46915 -> Pre-screening check done
46916 -> done initializing partial contraction
46917SHARK Warning: The basis set dimension has changed.
46918 -> Pre-screening successfully read from disk
46919 -> Pre-screening set to shark
46920 -> Redoing Shell Pair Data ... ok
46921----------------------
46922SHARK INTEGRAL PACKAGE
46923----------------------
46924
46925Number of atoms ... 6
46926Number of basis functions ... 208
46927Number of shells ... 92
46928Maximum angular momentum ... 3
46929Integral batch strategy ... SHARK/LIBINT Hybrid
46930RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
46931Printlevel ... 2
46932Contraction scheme used ... PARTIAL GENERAL contraction
46933Coulomb Range Separation ... NOT USED
46934Exchange Range Separation ... NOT USED
46935Finite Nucleus Model ... NOT USED
46936Auxiliary Coulomb fitting basis ... NOT available
46937Auxiliary J/K fitting basis ... NOT available
46938Auxiliary Correlation fitting basis ... NOT available
46939Auxiliary 'external' fitting basis ... NOT available
46940Integral threshold ... 1.000000e-13
46941Primitive cut-off ... 1.000000e-14
46942Primitive pair pre-selection threshold ... 1.000000e-14
46943
46944SHARK General Contraction Test: (Partially) Generally contracted basis detected
46945 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
46946 -> Initialize Partial General Contraction ... ok
46947 -> Checking for pre-screening matrix
46948 -> Pre-screening matrix found on disk - Trying to read with NShells=92
46949 -> Passing Pre-screening matrix on to SHARK ...ok
46950 -> Leaving CheckPreScreeningMatrix
46951 -> Pre-screening check done
46952 -> done initializing partial contraction
46953SHARK Warning: The basis set dimension has changed.
46954 -> Pre-screening successfully read from disk
46955 -> Pre-screening set to shark
46956 -> Redoing Shell Pair Data ... ok
46957----------------------
46958SHARK INTEGRAL PACKAGE
46959----------------------
46960
46961Number of atoms ... 6
46962Number of basis functions ... 208
46963Number of shells ... 92
46964Maximum angular momentum ... 3
46965Integral batch strategy ... SHARK/LIBINT Hybrid
46966RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
46967Printlevel ... 2
46968Contraction scheme used ... PARTIAL GENERAL contraction
46969Coulomb Range Separation ... NOT USED
46970Exchange Range Separation ... NOT USED
46971Finite Nucleus Model ... NOT USED
46972Auxiliary Coulomb fitting basis ... NOT available
46973Auxiliary J/K fitting basis ... NOT available
46974Auxiliary Correlation fitting basis ... NOT available
46975Auxiliary 'external' fitting basis ... NOT available
46976Integral threshold ... 1.000000e-13
46977Primitive cut-off ... 1.000000e-14
46978Primitive pair pre-selection threshold ... 1.000000e-14
46979
46980SHARK General Contraction Test: (Partially) Generally contracted basis detected
46981 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
46982 -> Initialize Partial General Contraction ... ok
46983 -> Checking for pre-screening matrix
46984 -> Pre-screening matrix found on disk - Trying to read with NShells=92
46985 -> Passing Pre-screening matrix on to SHARK ...ok
46986 -> Leaving CheckPreScreeningMatrix
46987 -> Pre-screening check done
46988 -> done initializing partial contraction
46989SHARK Warning: The basis set dimension has changed.
46990 -> Pre-screening successfully read from disk
46991 -> Pre-screening set to shark
46992 -> Redoing Shell Pair Data ... ok
46993----------------------
46994SHARK INTEGRAL PACKAGE
46995----------------------
46996
46997Number of atoms ... 6
46998Number of basis functions ... 208
46999Number of shells ... 92
47000Maximum angular momentum ... 3
47001Integral batch strategy ... SHARK/LIBINT Hybrid
47002RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47003Printlevel ... 2
47004Contraction scheme used ... PARTIAL GENERAL contraction
47005Coulomb Range Separation ... NOT USED
47006Exchange Range Separation ... NOT USED
47007Finite Nucleus Model ... NOT USED
47008Auxiliary Coulomb fitting basis ... NOT available
47009Auxiliary J/K fitting basis ... NOT available
47010Auxiliary Correlation fitting basis ... NOT available
47011Auxiliary 'external' fitting basis ... NOT available
47012Integral threshold ... 1.000000e-13
47013Primitive cut-off ... 1.000000e-14
47014Primitive pair pre-selection threshold ... 1.000000e-14
47015
47016SHARK General Contraction Test: (Partially) Generally contracted basis detected
47017 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47018 -> Initialize Partial General Contraction ... ok
47019 -> Checking for pre-screening matrix
47020 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47021 -> Passing Pre-screening matrix on to SHARK ...ok
47022 -> Leaving CheckPreScreeningMatrix
47023 -> Pre-screening check done
47024 -> done initializing partial contraction
47025SHARK Warning: The basis set dimension has changed.
47026 -> Pre-screening successfully read from disk
47027 -> Pre-screening set to shark
47028 -> Redoing Shell Pair Data ... ok
47029----------------------
47030SHARK INTEGRAL PACKAGE
47031----------------------
47032
47033Number of atoms ... 6
47034Number of basis functions ... 208
47035Number of shells ... 92
47036Maximum angular momentum ... 3
47037Integral batch strategy ... SHARK/LIBINT Hybrid
47038RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47039Printlevel ... 2
47040Contraction scheme used ... PARTIAL GENERAL contraction
47041Coulomb Range Separation ... NOT USED
47042Exchange Range Separation ... NOT USED
47043Finite Nucleus Model ... NOT USED
47044Auxiliary Coulomb fitting basis ... NOT available
47045Auxiliary J/K fitting basis ... NOT available
47046Auxiliary Correlation fitting basis ... NOT available
47047Auxiliary 'external' fitting basis ... NOT available
47048Integral threshold ... 1.000000e-13
47049Primitive cut-off ... 1.000000e-14
47050Primitive pair pre-selection threshold ... 1.000000e-14
47051
47052 << Calculating on displaced geometry 9 (of 30) >>
47053 << Calculating on displaced geometry 10 (of 30) >>
47054 << Calculating on displaced geometry 11 (of 30) >>
47055 << Calculating on displaced geometry 12 (of 30) >>
47056SHARK General Contraction Test: (Partially) Generally contracted basis detected
47057 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47058 -> Initialize Partial General Contraction ... ok
47059 -> Checking for pre-screening matrix
47060 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47061 -> Passing Pre-screening matrix on to SHARK ...ok
47062 -> Leaving CheckPreScreeningMatrix
47063 -> Pre-screening check done
47064 -> done initializing partial contraction
47065SHARK Warning: The basis set dimension has changed.
47066 -> Pre-screening successfully read from disk
47067 -> Pre-screening set to shark
47068 -> Redoing Shell Pair Data ... ok
47069----------------------
47070SHARK INTEGRAL PACKAGE
47071----------------------
47072
47073Number of atoms ... 6
47074Number of basis functions ... 208
47075Number of shells ... 92
47076Maximum angular momentum ... 3
47077Integral batch strategy ... SHARK/LIBINT Hybrid
47078RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47079Printlevel ... 2
47080Contraction scheme used ... PARTIAL GENERAL contraction
47081Coulomb Range Separation ... NOT USED
47082Exchange Range Separation ... NOT USED
47083Finite Nucleus Model ... NOT USED
47084Auxiliary Coulomb fitting basis ... NOT available
47085Auxiliary J/K fitting basis ... NOT available
47086Auxiliary Correlation fitting basis ... NOT available
47087Auxiliary 'external' fitting basis ... NOT available
47088Integral threshold ... 1.000000e-13
47089Primitive cut-off ... 1.000000e-14
47090Primitive pair pre-selection threshold ... 1.000000e-14
47091
47092SHARK General Contraction Test: (Partially) Generally contracted basis detected
47093 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47094 -> Initialize Partial General Contraction ... ok
47095 -> Checking for pre-screening matrix
47096 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47097 -> Passing Pre-screening matrix on to SHARK ...ok
47098 -> Leaving CheckPreScreeningMatrix
47099 -> Pre-screening check done
47100 -> done initializing partial contraction
47101SHARK Warning: The basis set dimension has changed.
47102 -> Pre-screening successfully read from disk
47103 -> Pre-screening set to shark
47104 -> Redoing Shell Pair Data ... ok
47105----------------------
47106SHARK INTEGRAL PACKAGE
47107----------------------
47108
47109Number of atoms ... 6
47110Number of basis functions ... 208
47111Number of shells ... 92
47112Maximum angular momentum ... 3
47113Integral batch strategy ... SHARK/LIBINT Hybrid
47114RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47115Printlevel ... 2
47116Contraction scheme used ... PARTIAL GENERAL contraction
47117Coulomb Range Separation ... NOT USED
47118Exchange Range Separation ... NOT USED
47119Finite Nucleus Model ... NOT USED
47120Auxiliary Coulomb fitting basis ... NOT available
47121Auxiliary J/K fitting basis ... NOT available
47122Auxiliary Correlation fitting basis ... NOT available
47123Auxiliary 'external' fitting basis ... NOT available
47124Integral threshold ... 1.000000e-13
47125Primitive cut-off ... 1.000000e-14
47126Primitive pair pre-selection threshold ... 1.000000e-14
47127
47128SHARK General Contraction Test: (Partially) Generally contracted basis detected
47129 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47130 -> Initialize Partial General Contraction ... ok
47131 -> Checking for pre-screening matrix
47132 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47133 -> Passing Pre-screening matrix on to SHARK ...ok
47134 -> Leaving CheckPreScreeningMatrix
47135 -> Pre-screening check done
47136 -> done initializing partial contraction
47137SHARK Warning: The basis set dimension has changed.
47138 -> Pre-screening successfully read from disk
47139 -> Pre-screening set to shark
47140 -> Redoing Shell Pair Data ... ok
47141----------------------
47142SHARK INTEGRAL PACKAGE
47143----------------------
47144
47145Number of atoms ... 6
47146Number of basis functions ... 208
47147Number of shells ... 92
47148Maximum angular momentum ... 3
47149Integral batch strategy ... SHARK/LIBINT Hybrid
47150RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47151Printlevel ... 2
47152Contraction scheme used ... PARTIAL GENERAL contraction
47153Coulomb Range Separation ... NOT USED
47154Exchange Range Separation ... NOT USED
47155Finite Nucleus Model ... NOT USED
47156Auxiliary Coulomb fitting basis ... NOT available
47157Auxiliary J/K fitting basis ... NOT available
47158Auxiliary Correlation fitting basis ... NOT available
47159Auxiliary 'external' fitting basis ... NOT available
47160Integral threshold ... 1.000000e-13
47161Primitive cut-off ... 1.000000e-14
47162Primitive pair pre-selection threshold ... 1.000000e-14
47163
47164 << Calculating on displaced geometry 13 (of 30) >>
47165 << Calculating on displaced geometry 14 (of 30) >>
47166 << Calculating on displaced geometry 15 (of 30) >>
47167SHARK General Contraction Test: (Partially) Generally contracted basis detected
47168 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47169 -> Initialize Partial General Contraction ... ok
47170 -> Checking for pre-screening matrix
47171 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47172 -> Passing Pre-screening matrix on to SHARK ...ok
47173 -> Leaving CheckPreScreeningMatrix
47174 -> Pre-screening check done
47175 -> done initializing partial contraction
47176SHARK Warning: The basis set dimension has changed.
47177 -> Pre-screening successfully read from disk
47178 -> Pre-screening set to shark
47179 -> Redoing Shell Pair Data ... ok
47180----------------------
47181SHARK INTEGRAL PACKAGE
47182----------------------
47183
47184Number of atoms ... 6
47185Number of basis functions ... 208
47186Number of shells ... 92
47187Maximum angular momentum ... 3
47188Integral batch strategy ... SHARK/LIBINT Hybrid
47189RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47190Printlevel ... 2
47191Contraction scheme used ... PARTIAL GENERAL contraction
47192Coulomb Range Separation ... NOT USED
47193Exchange Range Separation ... NOT USED
47194Finite Nucleus Model ... NOT USED
47195Auxiliary Coulomb fitting basis ... NOT available
47196Auxiliary J/K fitting basis ... NOT available
47197Auxiliary Correlation fitting basis ... NOT available
47198Auxiliary 'external' fitting basis ... NOT available
47199Integral threshold ... 1.000000e-13
47200Primitive cut-off ... 1.000000e-14
47201Primitive pair pre-selection threshold ... 1.000000e-14
47202
47203 << Calculating on displaced geometry 16 (of 30) >>
47204SHARK General Contraction Test: (Partially) Generally contracted basis detected
47205 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47206 -> Initialize Partial General Contraction ... ok
47207 -> Checking for pre-screening matrix
47208 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47209 -> Passing Pre-screening matrix on to SHARK ...ok
47210 -> Leaving CheckPreScreeningMatrix
47211 -> Pre-screening check done
47212 -> done initializing partial contraction
47213SHARK Warning: The basis set dimension has changed.
47214 -> Pre-screening successfully read from disk
47215 -> Pre-screening set to shark
47216 -> Redoing Shell Pair Data ... ok
47217----------------------
47218SHARK INTEGRAL PACKAGE
47219----------------------
47220
47221Number of atoms ... 6
47222Number of basis functions ... 208
47223Number of shells ... 92
47224Maximum angular momentum ... 3
47225Integral batch strategy ... SHARK/LIBINT Hybrid
47226RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47227Printlevel ... 2
47228Contraction scheme used ... PARTIAL GENERAL contraction
47229Coulomb Range Separation ... NOT USED
47230Exchange Range Separation ... NOT USED
47231Finite Nucleus Model ... NOT USED
47232Auxiliary Coulomb fitting basis ... NOT available
47233Auxiliary J/K fitting basis ... NOT available
47234Auxiliary Correlation fitting basis ... NOT available
47235Auxiliary 'external' fitting basis ... NOT available
47236Integral threshold ... 1.000000e-13
47237Primitive cut-off ... 1.000000e-14
47238Primitive pair pre-selection threshold ... 1.000000e-14
47239
47240 << Calculating on displaced geometry 17 (of 30) >>
47241SHARK General Contraction Test: (Partially) Generally contracted basis detected
47242 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47243 -> Initialize Partial General Contraction ... ok
47244 -> Checking for pre-screening matrix
47245 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47246 -> Passing Pre-screening matrix on to SHARK ...ok
47247 -> Leaving CheckPreScreeningMatrix
47248 -> Pre-screening check done
47249 -> done initializing partial contraction
47250SHARK Warning: The basis set dimension has changed.
47251 -> Pre-screening successfully read from disk
47252 -> Pre-screening set to shark
47253 -> Redoing Shell Pair Data ... ok
47254----------------------
47255SHARK INTEGRAL PACKAGE
47256----------------------
47257
47258Number of atoms ... 6
47259Number of basis functions ... 208
47260Number of shells ... 92
47261Maximum angular momentum ... 3
47262Integral batch strategy ... SHARK/LIBINT Hybrid
47263RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47264Printlevel ... 2
47265Contraction scheme used ... PARTIAL GENERAL contraction
47266Coulomb Range Separation ... NOT USED
47267Exchange Range Separation ... NOT USED
47268Finite Nucleus Model ... NOT USED
47269Auxiliary Coulomb fitting basis ... NOT available
47270Auxiliary J/K fitting basis ... NOT available
47271Auxiliary Correlation fitting basis ... NOT available
47272Auxiliary 'external' fitting basis ... NOT available
47273Integral threshold ... 1.000000e-13
47274Primitive cut-off ... 1.000000e-14
47275Primitive pair pre-selection threshold ... 1.000000e-14
47276
47277 << Calculating on displaced geometry 18 (of 30) >>
47278SHARK General Contraction Test: (Partially) Generally contracted basis detected
47279 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47280 -> Initialize Partial General Contraction ... ok
47281 -> Checking for pre-screening matrix
47282 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47283 -> Passing Pre-screening matrix on to SHARK ...ok
47284 -> Leaving CheckPreScreeningMatrix
47285 -> Pre-screening check done
47286 -> done initializing partial contraction
47287SHARK Warning: The basis set dimension has changed.
47288 -> Pre-screening successfully read from disk
47289 -> Pre-screening set to shark
47290 -> Redoing Shell Pair Data ... ok
47291----------------------
47292SHARK INTEGRAL PACKAGE
47293----------------------
47294
47295Number of atoms ... 6
47296Number of basis functions ... 208
47297Number of shells ... 92
47298Maximum angular momentum ... 3
47299Integral batch strategy ... SHARK/LIBINT Hybrid
47300RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47301Printlevel ... 2
47302Contraction scheme used ... PARTIAL GENERAL contraction
47303Coulomb Range Separation ... NOT USED
47304Exchange Range Separation ... NOT USED
47305Finite Nucleus Model ... NOT USED
47306Auxiliary Coulomb fitting basis ... NOT available
47307Auxiliary J/K fitting basis ... NOT available
47308Auxiliary Correlation fitting basis ... NOT available
47309Auxiliary 'external' fitting basis ... NOT available
47310Integral threshold ... 1.000000e-13
47311Primitive cut-off ... 1.000000e-14
47312Primitive pair pre-selection threshold ... 1.000000e-14
47313
47314SHARK General Contraction Test: (Partially) Generally contracted basis detected
47315 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47316 -> Initialize Partial General Contraction ... ok
47317 -> Checking for pre-screening matrix
47318 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47319 -> Passing Pre-screening matrix on to SHARK ...ok
47320 -> Leaving CheckPreScreeningMatrix
47321 -> Pre-screening check done
47322 -> done initializing partial contraction
47323SHARK Warning: The basis set dimension has changed.
47324 -> Pre-screening successfully read from disk
47325 -> Pre-screening set to shark
47326 -> Redoing Shell Pair Data ... ok
47327----------------------
47328SHARK INTEGRAL PACKAGE
47329----------------------
47330
47331Number of atoms ... 6
47332Number of basis functions ... 208
47333Number of shells ... 92
47334Maximum angular momentum ... 3
47335Integral batch strategy ... SHARK/LIBINT Hybrid
47336RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47337Printlevel ... 2
47338Contraction scheme used ... PARTIAL GENERAL contraction
47339Coulomb Range Separation ... NOT USED
47340Exchange Range Separation ... NOT USED
47341Finite Nucleus Model ... NOT USED
47342Auxiliary Coulomb fitting basis ... NOT available
47343Auxiliary J/K fitting basis ... NOT available
47344Auxiliary Correlation fitting basis ... NOT available
47345Auxiliary 'external' fitting basis ... NOT available
47346Integral threshold ... 1.000000e-13
47347Primitive cut-off ... 1.000000e-14
47348Primitive pair pre-selection threshold ... 1.000000e-14
47349
47350 << Calculating on displaced geometry 19 (of 30) >>
47351 << Calculating on displaced geometry 20 (of 30) >>
47352SHARK General Contraction Test: (Partially) Generally contracted basis detected
47353 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47354 -> Initialize Partial General Contraction ... ok
47355 -> Checking for pre-screening matrix
47356 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47357 -> Passing Pre-screening matrix on to SHARK ...ok
47358 -> Leaving CheckPreScreeningMatrix
47359 -> Pre-screening check done
47360 -> done initializing partial contraction
47361SHARK Warning: The basis set dimension has changed.
47362 -> Pre-screening successfully read from disk
47363 -> Pre-screening set to shark
47364 -> Redoing Shell Pair Data ... ok
47365----------------------
47366SHARK INTEGRAL PACKAGE
47367----------------------
47368
47369Number of atoms ... 6
47370Number of basis functions ... 208
47371Number of shells ... 92
47372Maximum angular momentum ... 3
47373Integral batch strategy ... SHARK/LIBINT Hybrid
47374RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47375Printlevel ... 2
47376Contraction scheme used ... PARTIAL GENERAL contraction
47377Coulomb Range Separation ... NOT USED
47378Exchange Range Separation ... NOT USED
47379Finite Nucleus Model ... NOT USED
47380Auxiliary Coulomb fitting basis ... NOT available
47381Auxiliary J/K fitting basis ... NOT available
47382Auxiliary Correlation fitting basis ... NOT available
47383Auxiliary 'external' fitting basis ... NOT available
47384Integral threshold ... 1.000000e-13
47385Primitive cut-off ... 1.000000e-14
47386Primitive pair pre-selection threshold ... 1.000000e-14
47387
47388SHARK General Contraction Test: (Partially) Generally contracted basis detected
47389 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47390 -> Initialize Partial General Contraction ... ok
47391 -> Checking for pre-screening matrix
47392 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47393 -> Passing Pre-screening matrix on to SHARK ...ok
47394 -> Leaving CheckPreScreeningMatrix
47395 -> Pre-screening check done
47396 -> done initializing partial contraction
47397SHARK Warning: The basis set dimension has changed.
47398 -> Pre-screening successfully read from disk
47399 -> Pre-screening set to shark
47400 -> Redoing Shell Pair Data ... ok
47401----------------------
47402SHARK INTEGRAL PACKAGE
47403----------------------
47404
47405Number of atoms ... 6
47406Number of basis functions ... 208
47407Number of shells ... 92
47408Maximum angular momentum ... 3
47409Integral batch strategy ... SHARK/LIBINT Hybrid
47410RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47411Printlevel ... 2
47412Contraction scheme used ... PARTIAL GENERAL contraction
47413Coulomb Range Separation ... NOT USED
47414Exchange Range Separation ... NOT USED
47415Finite Nucleus Model ... NOT USED
47416Auxiliary Coulomb fitting basis ... NOT available
47417Auxiliary J/K fitting basis ... NOT available
47418Auxiliary Correlation fitting basis ... NOT available
47419Auxiliary 'external' fitting basis ... NOT available
47420Integral threshold ... 1.000000e-13
47421Primitive cut-off ... 1.000000e-14
47422Primitive pair pre-selection threshold ... 1.000000e-14
47423
47424SHARK General Contraction Test: (Partially) Generally contracted basis detected
47425 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47426 -> Initialize Partial General Contraction ... ok
47427 -> Checking for pre-screening matrix
47428 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47429 -> Passing Pre-screening matrix on to SHARK ...ok
47430 -> Leaving CheckPreScreeningMatrix
47431 -> Pre-screening check done
47432 -> done initializing partial contraction
47433SHARK Warning: The basis set dimension has changed.
47434 -> Pre-screening successfully read from disk
47435 -> Pre-screening set to shark
47436 -> Redoing Shell Pair Data ... ok
47437----------------------
47438SHARK INTEGRAL PACKAGE
47439----------------------
47440
47441Number of atoms ... 6
47442Number of basis functions ... 208
47443Number of shells ... 92
47444Maximum angular momentum ... 3
47445Integral batch strategy ... SHARK/LIBINT Hybrid
47446RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47447Printlevel ... 2
47448Contraction scheme used ... PARTIAL GENERAL contraction
47449Coulomb Range Separation ... NOT USED
47450Exchange Range Separation ... NOT USED
47451Finite Nucleus Model ... NOT USED
47452Auxiliary Coulomb fitting basis ... NOT available
47453Auxiliary J/K fitting basis ... NOT available
47454Auxiliary Correlation fitting basis ... NOT available
47455Auxiliary 'external' fitting basis ... NOT available
47456Integral threshold ... 1.000000e-13
47457Primitive cut-off ... 1.000000e-14
47458Primitive pair pre-selection threshold ... 1.000000e-14
47459
47460 << Calculating on displaced geometry 21 (of 30) >>
47461SHARK General Contraction Test: (Partially) Generally contracted basis detected
47462 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47463 -> Initialize Partial General Contraction ... ok
47464 -> Checking for pre-screening matrix
47465 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47466 -> Passing Pre-screening matrix on to SHARK ...ok
47467 -> Leaving CheckPreScreeningMatrix
47468 -> Pre-screening check done
47469 -> done initializing partial contraction
47470SHARK Warning: The basis set dimension has changed.
47471 -> Pre-screening successfully read from disk
47472 -> Pre-screening set to shark
47473 -> Redoing Shell Pair Data ... ok
47474----------------------
47475SHARK INTEGRAL PACKAGE
47476----------------------
47477
47478Number of atoms ... 6
47479Number of basis functions ... 208
47480Number of shells ... 92
47481Maximum angular momentum ... 3
47482Integral batch strategy ... SHARK/LIBINT Hybrid
47483RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47484Printlevel ... 2
47485Contraction scheme used ... PARTIAL GENERAL contraction
47486Coulomb Range Separation ... NOT USED
47487Exchange Range Separation ... NOT USED
47488Finite Nucleus Model ... NOT USED
47489Auxiliary Coulomb fitting basis ... NOT available
47490Auxiliary J/K fitting basis ... NOT available
47491Auxiliary Correlation fitting basis ... NOT available
47492Auxiliary 'external' fitting basis ... NOT available
47493Integral threshold ... 1.000000e-13
47494Primitive cut-off ... 1.000000e-14
47495Primitive pair pre-selection threshold ... 1.000000e-14
47496
47497 << Calculating on displaced geometry 22 (of 30) >>
47498 << Calculating on displaced geometry 23 (of 30) >>
47499 << Calculating on displaced geometry 24 (of 30) >>
47500SHARK General Contraction Test: (Partially) Generally contracted basis detected
47501 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47502 -> Initialize Partial General Contraction ... ok
47503 -> Checking for pre-screening matrix
47504 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47505 -> Passing Pre-screening matrix on to SHARK ...ok
47506 -> Leaving CheckPreScreeningMatrix
47507 -> Pre-screening check done
47508 -> done initializing partial contraction
47509SHARK Warning: The basis set dimension has changed.
47510 -> Pre-screening successfully read from disk
47511 -> Pre-screening set to shark
47512 -> Redoing Shell Pair Data ... ok
47513----------------------
47514SHARK INTEGRAL PACKAGE
47515----------------------
47516
47517Number of atoms ... 6
47518Number of basis functions ... 208
47519Number of shells ... 92
47520Maximum angular momentum ... 3
47521Integral batch strategy ... SHARK/LIBINT Hybrid
47522RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47523Printlevel ... 2
47524Contraction scheme used ... PARTIAL GENERAL contraction
47525Coulomb Range Separation ... NOT USED
47526Exchange Range Separation ... NOT USED
47527Finite Nucleus Model ... NOT USED
47528Auxiliary Coulomb fitting basis ... NOT available
47529Auxiliary J/K fitting basis ... NOT available
47530Auxiliary Correlation fitting basis ... NOT available
47531Auxiliary 'external' fitting basis ... NOT available
47532Integral threshold ... 1.000000e-13
47533Primitive cut-off ... 1.000000e-14
47534Primitive pair pre-selection threshold ... 1.000000e-14
47535
47536SHARK General Contraction Test: (Partially) Generally contracted basis detected
47537 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47538 -> Initialize Partial General Contraction ... ok
47539 -> Checking for pre-screening matrix
47540 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47541 -> Passing Pre-screening matrix on to SHARK ...ok
47542 -> Leaving CheckPreScreeningMatrix
47543 -> Pre-screening check done
47544 -> done initializing partial contraction
47545SHARK Warning: The basis set dimension has changed.
47546 -> Pre-screening successfully read from disk
47547 -> Pre-screening set to shark
47548 -> Redoing Shell Pair Data ... ok
47549----------------------
47550SHARK INTEGRAL PACKAGE
47551----------------------
47552
47553Number of atoms ... 6
47554Number of basis functions ... 208
47555Number of shells ... 92
47556Maximum angular momentum ... 3
47557Integral batch strategy ... SHARK/LIBINT Hybrid
47558RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47559Printlevel ... 2
47560Contraction scheme used ... PARTIAL GENERAL contraction
47561Coulomb Range Separation ... NOT USED
47562Exchange Range Separation ... NOT USED
47563Finite Nucleus Model ... NOT USED
47564Auxiliary Coulomb fitting basis ... NOT available
47565Auxiliary J/K fitting basis ... NOT available
47566Auxiliary Correlation fitting basis ... NOT available
47567Auxiliary 'external' fitting basis ... NOT available
47568Integral threshold ... 1.000000e-13
47569Primitive cut-off ... 1.000000e-14
47570Primitive pair pre-selection threshold ... 1.000000e-14
47571
47572 << Calculating on displaced geometry 25 (of 30) >>
47573 << Calculating on displaced geometry 26 (of 30) >>
47574SHARK General Contraction Test: (Partially) Generally contracted basis detected
47575 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47576 -> Initialize Partial General Contraction ... ok
47577 -> Checking for pre-screening matrix
47578 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47579 -> Passing Pre-screening matrix on to SHARK ...ok
47580 -> Leaving CheckPreScreeningMatrix
47581 -> Pre-screening check done
47582 -> done initializing partial contraction
47583SHARK Warning: The basis set dimension has changed.
47584 -> Pre-screening successfully read from disk
47585 -> Pre-screening set to shark
47586 -> Redoing Shell Pair Data ... ok
47587----------------------
47588SHARK INTEGRAL PACKAGE
47589----------------------
47590
47591Number of atoms ... 6
47592Number of basis functions ... 208
47593Number of shells ... 92
47594Maximum angular momentum ... 3
47595Integral batch strategy ... SHARK/LIBINT Hybrid
47596RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47597Printlevel ... 2
47598Contraction scheme used ... PARTIAL GENERAL contraction
47599Coulomb Range Separation ... NOT USED
47600Exchange Range Separation ... NOT USED
47601Finite Nucleus Model ... NOT USED
47602Auxiliary Coulomb fitting basis ... NOT available
47603Auxiliary J/K fitting basis ... NOT available
47604Auxiliary Correlation fitting basis ... NOT available
47605Auxiliary 'external' fitting basis ... NOT available
47606Integral threshold ... 1.000000e-13
47607Primitive cut-off ... 1.000000e-14
47608Primitive pair pre-selection threshold ... 1.000000e-14
47609
47610 << Calculating on displaced geometry 27 (of 30) >>
47611SHARK General Contraction Test: (Partially) Generally contracted basis detected
47612 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47613 -> Initialize Partial General Contraction ... ok
47614 -> Checking for pre-screening matrix
47615 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47616 -> Passing Pre-screening matrix on to SHARK ...ok
47617 -> Leaving CheckPreScreeningMatrix
47618 -> Pre-screening check done
47619 -> done initializing partial contraction
47620SHARK Warning: The basis set dimension has changed.
47621 -> Pre-screening successfully read from disk
47622 -> Pre-screening set to shark
47623 -> Redoing Shell Pair Data ... ok
47624----------------------
47625SHARK INTEGRAL PACKAGE
47626----------------------
47627
47628Number of atoms ... 6
47629Number of basis functions ... 208
47630Number of shells ... 92
47631Maximum angular momentum ... 3
47632Integral batch strategy ... SHARK/LIBINT Hybrid
47633RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47634Printlevel ... 2
47635Contraction scheme used ... PARTIAL GENERAL contraction
47636Coulomb Range Separation ... NOT USED
47637Exchange Range Separation ... NOT USED
47638Finite Nucleus Model ... NOT USED
47639Auxiliary Coulomb fitting basis ... NOT available
47640Auxiliary J/K fitting basis ... NOT available
47641Auxiliary Correlation fitting basis ... NOT available
47642Auxiliary 'external' fitting basis ... NOT available
47643Integral threshold ... 1.000000e-13
47644Primitive cut-off ... 1.000000e-14
47645Primitive pair pre-selection threshold ... 1.000000e-14
47646
47647 << Calculating on displaced geometry 28 (of 30) >>
47648SHARK General Contraction Test: (Partially) Generally contracted basis detected
47649 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47650 -> Initialize Partial General Contraction ... ok
47651 -> Checking for pre-screening matrix
47652 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47653 -> Passing Pre-screening matrix on to SHARK ...ok
47654 -> Leaving CheckPreScreeningMatrix
47655 -> Pre-screening check done
47656 -> done initializing partial contraction
47657SHARK Warning: The basis set dimension has changed.
47658 -> Pre-screening successfully read from disk
47659 -> Pre-screening set to shark
47660 -> Redoing Shell Pair Data ... ok
47661----------------------
47662SHARK INTEGRAL PACKAGE
47663----------------------
47664
47665Number of atoms ... 6
47666Number of basis functions ... 208
47667Number of shells ... 92
47668Maximum angular momentum ... 3
47669Integral batch strategy ... SHARK/LIBINT Hybrid
47670RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47671Printlevel ... 2
47672Contraction scheme used ... PARTIAL GENERAL contraction
47673Coulomb Range Separation ... NOT USED
47674Exchange Range Separation ... NOT USED
47675Finite Nucleus Model ... NOT USED
47676Auxiliary Coulomb fitting basis ... NOT available
47677Auxiliary J/K fitting basis ... NOT available
47678Auxiliary Correlation fitting basis ... NOT available
47679Auxiliary 'external' fitting basis ... NOT available
47680Integral threshold ... 1.000000e-13
47681Primitive cut-off ... 1.000000e-14
47682Primitive pair pre-selection threshold ... 1.000000e-14
47683
47684SHARK General Contraction Test: (Partially) Generally contracted basis detected
47685 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47686 -> Initialize Partial General Contraction ... ok
47687 -> Checking for pre-screening matrix
47688 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47689 -> Passing Pre-screening matrix on to SHARK ...ok
47690 -> Leaving CheckPreScreeningMatrix
47691 -> Pre-screening check done
47692 -> done initializing partial contraction
47693SHARK Warning: The basis set dimension has changed.
47694 -> Pre-screening successfully read from disk
47695 -> Pre-screening set to shark
47696 -> Redoing Shell Pair Data ... ok
47697----------------------
47698SHARK INTEGRAL PACKAGE
47699----------------------
47700
47701Number of atoms ... 6
47702Number of basis functions ... 208
47703Number of shells ... 92
47704Maximum angular momentum ... 3
47705Integral batch strategy ... SHARK/LIBINT Hybrid
47706RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47707Printlevel ... 2
47708Contraction scheme used ... PARTIAL GENERAL contraction
47709Coulomb Range Separation ... NOT USED
47710Exchange Range Separation ... NOT USED
47711Finite Nucleus Model ... NOT USED
47712Auxiliary Coulomb fitting basis ... NOT available
47713Auxiliary J/K fitting basis ... NOT available
47714Auxiliary Correlation fitting basis ... NOT available
47715Auxiliary 'external' fitting basis ... NOT available
47716Integral threshold ... 1.000000e-13
47717Primitive cut-off ... 1.000000e-14
47718Primitive pair pre-selection threshold ... 1.000000e-14
47719
47720 << Calculating on displaced geometry 29 (of 30) >>
47721 << Calculating on displaced geometry 30 (of 30) >>
47722SHARK General Contraction Test: (Partially) Generally contracted basis detected
47723 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47724 -> Initialize Partial General Contraction ... ok
47725 -> Checking for pre-screening matrix
47726 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47727 -> Passing Pre-screening matrix on to SHARK ...ok
47728 -> Leaving CheckPreScreeningMatrix
47729 -> Pre-screening check done
47730 -> done initializing partial contraction
47731SHARK Warning: The basis set dimension has changed.
47732 -> Pre-screening successfully read from disk
47733 -> Pre-screening set to shark
47734 -> Redoing Shell Pair Data ... ok
47735----------------------
47736SHARK INTEGRAL PACKAGE
47737----------------------
47738
47739Number of atoms ... 6
47740Number of basis functions ... 208
47741Number of shells ... 92
47742Maximum angular momentum ... 3
47743Integral batch strategy ... SHARK/LIBINT Hybrid
47744RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47745Printlevel ... 2
47746Contraction scheme used ... PARTIAL GENERAL contraction
47747Coulomb Range Separation ... NOT USED
47748Exchange Range Separation ... NOT USED
47749Finite Nucleus Model ... NOT USED
47750Auxiliary Coulomb fitting basis ... NOT available
47751Auxiliary J/K fitting basis ... NOT available
47752Auxiliary Correlation fitting basis ... NOT available
47753Auxiliary 'external' fitting basis ... NOT available
47754Integral threshold ... 1.000000e-13
47755Primitive cut-off ... 1.000000e-14
47756Primitive pair pre-selection threshold ... 1.000000e-14
47757
47758SHARK General Contraction Test: (Partially) Generally contracted basis detected
47759 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47760 -> Initialize Partial General Contraction ... ok
47761 -> Checking for pre-screening matrix
47762 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47763 -> Passing Pre-screening matrix on to SHARK ...ok
47764 -> Leaving CheckPreScreeningMatrix
47765 -> Pre-screening check done
47766 -> done initializing partial contraction
47767SHARK Warning: The basis set dimension has changed.
47768 -> Pre-screening successfully read from disk
47769 -> Pre-screening set to shark
47770 -> Redoing Shell Pair Data ... ok
47771----------------------
47772SHARK INTEGRAL PACKAGE
47773----------------------
47774
47775Number of atoms ... 6
47776Number of basis functions ... 208
47777Number of shells ... 92
47778Maximum angular momentum ... 3
47779Integral batch strategy ... SHARK/LIBINT Hybrid
47780RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47781Printlevel ... 2
47782Contraction scheme used ... PARTIAL GENERAL contraction
47783Coulomb Range Separation ... NOT USED
47784Exchange Range Separation ... NOT USED
47785Finite Nucleus Model ... NOT USED
47786Auxiliary Coulomb fitting basis ... NOT available
47787Auxiliary J/K fitting basis ... NOT available
47788Auxiliary Correlation fitting basis ... NOT available
47789Auxiliary 'external' fitting basis ... NOT available
47790Integral threshold ... 1.000000e-13
47791Primitive cut-off ... 1.000000e-14
47792Primitive pair pre-selection threshold ... 1.000000e-14
47793
47794SHARK General Contraction Test: (Partially) Generally contracted basis detected
47795 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47796 -> Initialize Partial General Contraction ... ok
47797 -> Checking for pre-screening matrix
47798 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47799 -> Passing Pre-screening matrix on to SHARK ...ok
47800 -> Leaving CheckPreScreeningMatrix
47801 -> Pre-screening check done
47802 -> done initializing partial contraction
47803SHARK Warning: The basis set dimension has changed.
47804 -> Pre-screening successfully read from disk
47805 -> Pre-screening set to shark
47806 -> Redoing Shell Pair Data ... ok
47807----------------------
47808SHARK INTEGRAL PACKAGE
47809----------------------
47810
47811Number of atoms ... 6
47812Number of basis functions ... 208
47813Number of shells ... 92
47814Maximum angular momentum ... 3
47815Integral batch strategy ... SHARK/LIBINT Hybrid
47816RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47817Printlevel ... 2
47818Contraction scheme used ... PARTIAL GENERAL contraction
47819Coulomb Range Separation ... NOT USED
47820Exchange Range Separation ... NOT USED
47821Finite Nucleus Model ... NOT USED
47822Auxiliary Coulomb fitting basis ... NOT available
47823Auxiliary J/K fitting basis ... NOT available
47824Auxiliary Correlation fitting basis ... NOT available
47825Auxiliary 'external' fitting basis ... NOT available
47826Integral threshold ... 1.000000e-13
47827Primitive cut-off ... 1.000000e-14
47828Primitive pair pre-selection threshold ... 1.000000e-14
47829
47830SHARK General Contraction Test: (Partially) Generally contracted basis detected
47831 -> Decontract basis set ... ok (NBasis(old)=159 Nbasis(new)=208 NShells(old)=53 NShells(new)=92
47832 -> Initialize Partial General Contraction ... ok
47833 -> Checking for pre-screening matrix
47834 -> Pre-screening matrix found on disk - Trying to read with NShells=92
47835 -> Passing Pre-screening matrix on to SHARK ...ok
47836 -> Leaving CheckPreScreeningMatrix
47837 -> Pre-screening check done
47838 -> done initializing partial contraction
47839SHARK Warning: The basis set dimension has changed.
47840 -> Pre-screening successfully read from disk
47841 -> Pre-screening set to shark
47842 -> Redoing Shell Pair Data ... ok
47843----------------------
47844SHARK INTEGRAL PACKAGE
47845----------------------
47846
47847Number of atoms ... 6
47848Number of basis functions ... 208
47849Number of shells ... 92
47850Maximum angular momentum ... 3
47851Integral batch strategy ... SHARK/LIBINT Hybrid
47852RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
47853Printlevel ... 2
47854Contraction scheme used ... PARTIAL GENERAL contraction
47855Coulomb Range Separation ... NOT USED
47856Exchange Range Separation ... NOT USED
47857Finite Nucleus Model ... NOT USED
47858Auxiliary Coulomb fitting basis ... NOT available
47859Auxiliary J/K fitting basis ... NOT available
47860Auxiliary Correlation fitting basis ... NOT available
47861Auxiliary 'external' fitting basis ... NOT available
47862Integral threshold ... 1.000000e-13
47863Primitive cut-off ... 1.000000e-14
47864Primitive pair pre-selection threshold ... 1.000000e-14
47865
47866
47867-----------------------
47868VIBRATIONAL FREQUENCIES
47869-----------------------
47870
47871Scaling factor for frequencies = 1.000000000 (already applied!)
47872
47873 0: 0.00 cm**-1
47874 1: 0.00 cm**-1
47875 2: 0.00 cm**-1
47876 3: 0.00 cm**-1
47877 4: 0.00 cm**-1
47878 5: 0.00 cm**-1
47879 6: 133.53 cm**-1
47880 7: 498.62 cm**-1
47881 8: 582.04 cm**-1
47882 9: 583.08 cm**-1
47883 10: 673.23 cm**-1
47884 11: 703.76 cm**-1
47885 12: 1201.68 cm**-1
47886 13: 2001.64 cm**-1
47887 14: 2368.03 cm**-1
47888
47889
47890------------
47891NORMAL MODES
47892------------
47893
47894These modes are the cartesian displacements weighted by the diagonal matrix
47895M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom
47896Thus, these vectors are normalized but *not* orthogonal
47897
47898 0 1 2 3 4 5
47899 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47900 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47901 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47902 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47903 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47904 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47905 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47906 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47907 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47908 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47909 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47910 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47911 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47912 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47913 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
47914 6 7 8 9 10 11
47915 0 0.027715 -0.098148 0.017841 -0.438803 -0.424552 -0.003782
47916 1 -0.047702 0.190999 0.019353 -0.232123 0.736025 0.006411
47917 2 0.007306 -0.004300 -0.184129 -0.014868 0.010853 -0.856851
47918 3 0.399847 0.272497 0.012156 -0.205104 0.071151 0.001263
47919 4 -0.687502 -0.458351 0.004255 -0.141242 -0.115814 -0.002203
47920 5 0.042199 -0.010021 -0.378382 -0.031034 0.004342 0.352012
47921 6 0.170774 -0.410353 -0.009419 -0.048798 0.185300 0.006978
47922 7 -0.293319 0.686825 0.020226 -0.005169 -0.300379 -0.011500
47923 8 0.031106 -0.030405 0.889741 0.071512 0.000273 -0.049536
47924 9 -0.119228 0.061684 -0.023072 0.519854 -0.030611 -0.001746
47925 10 0.204449 -0.124709 -0.020623 0.298767 0.037695 0.002971
47926 11 -0.016447 0.010313 -0.157040 -0.012510 -0.001749 0.022624
47927 12 -0.218366 0.057757 0.029220 -0.486398 0.185462 0.000032
47928 13 0.376334 -0.073477 0.007017 -0.294233 -0.313087 -0.000277
47929 14 -0.028675 0.013611 0.058366 0.004994 -0.008227 0.372389
47930 12 13 14
47931 0 0.098748 -0.219567 0.702353
47932 1 0.063972 -0.129958 0.408487
47933 2 -0.000039 -0.000003 0.000029
47934 3 -0.351354 -0.607509 -0.387921
47935 4 -0.199726 -0.356003 -0.226148
47936 5 0.000236 -0.000200 -0.000019
47937 6 -0.656229 0.496229 0.071935
47938 7 -0.394466 0.295446 0.042342
47939 8 0.000107 -0.000005 0.000013
47940 9 0.148867 -0.016359 0.011821
47941 10 0.088676 -0.010614 0.006882
47942 11 -0.000077 0.000036 -0.000002
47943 12 0.394087 0.280049 -0.312945
47944 13 0.226378 0.163575 -0.181999
47945 14 -0.000079 0.000086 -0.000012
47946
47947
47948-----------
47949IR SPECTRUM
47950-----------
47951
47952 Mode freq eps Int T**2 TX TY TZ
47953 cm**-1 L/(mol*cm) km/mol a.u.
47954----------------------------------------------------------------------------
47955 6: 133.53 0.000345 1.74 0.000806 (-0.014041 0.024672 0.000343)
47956 7: 498.62 0.001382 6.98 0.000865 (-0.017214 0.023839 -0.000543)
47957 8: 582.04 0.000045 0.23 0.000024 ( 0.002634 0.002247 0.003489)
47958 9: 583.08 0.005707 28.84 0.003054 (-0.048409 -0.026660 0.000230)
47959 10: 673.23 0.006908 34.91 0.003202 (-0.024681 0.050918 0.000692)
47960 11: 703.76 0.009055 45.76 0.004015 (-0.000193 0.000464 -0.063363)
47961 12: 1201.68 0.053748 271.62 0.013958 (-0.102233 -0.059212 -0.000000)
47962 13: 2001.64 0.166150 839.66 0.025903 ( 0.139039 0.081066 0.000004)
47963 14: 2368.03 0.987150 4988.65 0.130089 ( 0.311617 0.181614 -0.000000)
47964
47965* The epsilon (eps) is given for a Dirac delta lineshape.
47966** The dipole moment derivative (T) already includes vibrational overlap.
47967
47968The first frequency considered to be a vibration is 6
47969The total number of vibrations considered is 9
47970
47971
47972--------------------------
47973THERMOCHEMISTRY AT 298.15K
47974--------------------------
47975
47976Temperature ... 298.15 K
47977Pressure ... 1.00 atm
47978Total Mass ... 83.01 AMU
47979
47980Throughout the following assumptions are being made:
47981 (1) The electronic state is orbitally nondegenerate
47982 but the spin degeneracy is treated
47983 (2) There are no thermally accessible electronically excited states
47984 (3) Hindered rotations indicated by low frequency modes are not
47985 treated as such but are treated as vibrations and this may
47986 cause some error
47987 (4) All equations used are the standard statistical mechanics
47988 equations for an ideal gas
47989 (5) All vibrations are strictly harmonic
47990
47991freq. 133.53 E(vib) ... 0.42
47992freq. 498.62 E(vib) ... 0.14
47993freq. 582.04 E(vib) ... 0.11
47994freq. 583.08 E(vib) ... 0.11
47995freq. 673.23 E(vib) ... 0.08
47996freq. 703.76 E(vib) ... 0.07
47997freq. 1201.68 E(vib) ... 0.01
47998freq. 2001.64 E(vib) ... 0.00
47999freq. 2368.03 E(vib) ... 0.00
48000
48001------------
48002INNER ENERGY
48003------------
48004
48005The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
48006 E(el) - is the total energy from the electronic structure calculation
48007 = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
48008 E(ZPE) - the the zero temperature vibrational energy from the frequency calculation
48009 E(vib) - the the finite temperature correction to E(ZPE) due to population
48010 of excited vibrational states
48011 E(rot) - is the rotational thermal energy
48012 E(trans)- is the translational thermal energy
48013
48014Summary of contributions to the inner energy U:
48015Electronic energy ... -529.22595874 Eh
48016Zero point energy ... 0.01992397 Eh 12.50 kcal/mol
48017Thermal vibrational correction ... 0.00148966 Eh 0.93 kcal/mol
48018Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol
48019Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol
48020-----------------------------------------------------------------------
48021Total thermal energy -529.20171255 Eh
48022
48023
48024Summary of corrections to the electronic energy:
48025(perhaps to be used in another calculation)
48026Total thermal correction 0.00432221 Eh 2.71 kcal/mol
48027Non-thermal (ZPE) correction 0.01992397 Eh 12.50 kcal/mol
48028-----------------------------------------------------------------------
48029Total correction 0.02424618 Eh 15.21 kcal/mol
48030
48031
48032--------
48033ENTHALPY
48034--------
48035
48036The enthalpy is H = U + kB*T
48037 kB is Boltzmann's constant
48038Total free energy ... -529.20171255 Eh
48039Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol
48040-----------------------------------------------------------------------
48041Total Enthalpy ... -529.20076835 Eh
48042
48043
48044Note: Rotational entropy computed according to Herzberg
48045Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945
48046Point Group: Cs, Symmetry Number: 1
48047Rotational constants in cm-1: 370274.048879 0.046764 0.046764
48048
48049Vibrational entropy computed according to the QRRHO of S. Grimme
48050Chem.Eur.J. 2012 18 9955
48051
48052
48053-------
48054ENTROPY
48055-------
48056
48057The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans))
48058 S(el) - electronic entropy
48059 S(vib) - vibrational entropy
48060 S(rot) - rotational entropy
48061 S(trans)- translational entropy
48062The entropies will be listed as multiplied by the temperature to get
48063units of energy
48064
48065Electronic entropy ... 0.00065446 Eh 0.41 kcal/mol
48066Vibrational entropy ... 0.00243543 Eh 1.53 kcal/mol
48067Rotational entropy ... 0.00634935 Eh 3.98 kcal/mol
48068Translational entropy ... 0.01860745 Eh 11.68 kcal/mol
48069-----------------------------------------------------------------------
48070Final entropy term ... 0.02804669 Eh 17.60 kcal/mol
48071
48072In case the symmetry of your molecule has not been determined correctly
48073or in case you have a reason to use a different symmetry number we print
48074out the resulting rotational entropy values for sn=1,12 :
48075 --------------------------------------------------------
48076| sn= 1 | S(rot)= 0.00634935 Eh 3.98 kcal/mol|
48077| sn= 2 | S(rot)= 0.00569489 Eh 3.57 kcal/mol|
48078| sn= 3 | S(rot)= 0.00531206 Eh 3.33 kcal/mol|
48079| sn= 4 | S(rot)= 0.00504044 Eh 3.16 kcal/mol|
48080| sn= 5 | S(rot)= 0.00482975 Eh 3.03 kcal/mol|
48081| sn= 6 | S(rot)= 0.00465760 Eh 2.92 kcal/mol|
48082| sn= 7 | S(rot)= 0.00451206 Eh 2.83 kcal/mol|
48083| sn= 8 | S(rot)= 0.00438598 Eh 2.75 kcal/mol|
48084| sn= 9 | S(rot)= 0.00427477 Eh 2.68 kcal/mol|
48085| sn=10 | S(rot)= 0.00417529 Eh 2.62 kcal/mol|
48086| sn=11 | S(rot)= 0.00408530 Eh 2.56 kcal/mol|
48087| sn=12 | S(rot)= 0.00400315 Eh 2.51 kcal/mol|
48088 --------------------------------------------------------
48089
48090
48091-------------------
48092GIBBS FREE ENERGY
48093-------------------
48094
48095The Gibbs free energy is G = H - T*S
48096
48097Total enthalpy ... -529.20076835 Eh
48098Total entropy correction ... -0.02804669 Eh -17.60 kcal/mol
48099-----------------------------------------------------------------------
48100Final Gibbs free energy ... -529.22881504 Eh
48101
48102For completeness - the Gibbs free energy minus the electronic energy
48103G-E(el) ... -0.00285630 Eh -1.79 kcal/mol
48104
48105
48106
48107Timings for individual modules:
48108
48109Sum of individual times ... 2879.140 sec (= 47.986 min)
48110GTO integral calculation ... 20.843 sec (= 0.347 min) 0.7 %
48111SCF iterations ... 11.735 sec (= 0.196 min) 0.4 %
48112CASSCF iterations ... 1297.774 sec (= 21.630 min) 45.1 %
48113SCF Gradient evaluation ... 354.011 sec (= 5.900 min) 12.3 %
48114Geometry relaxation ... 0.504 sec (= 0.008 min) 0.0 %
48115Numerical frequency calculation ... 1194.273 sec (= 19.905 min) 41.5 %
48116 ****ORCA TERMINATED NORMALLY****
48117TOTAL RUN TIME: 0 days 0 hours 47 minutes 45 seconds 560 msec