id	summary	reporter	owner	description	type	status	priority	milestone	component	version	resolution	keywords	cc	blockedby	blocking	notify_on_close	platform	project
16574	ORCA/TDDFT output: could not convert string to float	william.robinson223@…	Tony Schaefer	"{{{
The following bug report has been submitted:
Platform:        Windows-10-10.0.19045
ChimeraX Version: 1.9 (2024-12-11 19:11:19 UTC)
Description
opened a TDDFT output file made by orca and loaded it as an orca output file after freshly installing chimeraX and seqcrow. 

Log:
Startup Messages  
---  
note | available bundle cache has not been initialized yet  
  
You can double click a model's Name or ID in the model panel to edit those
fields  
UCSF ChimeraX version: 1.9 (2024-12-11)  
© 2016-2024 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open C:/Users/w62d765/OneDrive/Desktop/LemonLab/Zn-
> Complex/TDDFT_XRD_results/TDDFT_from_XRD_no_opt/TDDFT/msu_cl4_TDDFT_from_XRD/msu_cl4_TDDFT_from_XRD_2689658.out

Unrecognized file suffix '.out'  

> open C:/Users/w62d765/OneDrive/Desktop/LemonLab/Zn-
> Complex/TDDFT_XRD_results/TDDFT_from_XRD_no_opt/TDDFT/msu_cl4_TDDFT_from_XRD/msu_cl4_TDDFT_from_XRD_2689658.out

Unrecognized file suffix '.out'  

> toolshed show

Downloading bundle SEQCROW-1.8.16-py3-none-any.whl  
Installed SEQCROW (1.8.16)  

> open C:/Users/w62d765/OneDrive/Desktop/LemonLab/Zn-
> Complex/TDDFT_XRD_results/TDDFT_from_XRD_no_opt/TDDFT/msu_cl4_TDDFT_from_XRD/msu_cl4_TDDFT_from_XRD_2689658.out

Summary of feedback from opening
C:/Users/w62d765/OneDrive/Desktop/LemonLab/Zn-
Complex/TDDFT_XRD_results/TDDFT_from_XRD_no_opt/TDDFT/msu_cl4_TDDFT_from_XRD/msu_cl4_TDDFT_from_XRD_2689658.out  
---  
error | unable to open msu_cl4_TDDFT_from_XRD_2689658.out as a ORCA output file  
warnings | WARNING AaronTools.fileIO.FileReader.read_orca_out   
an error occured while reading the ORCA output file  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
  
================================================================================  
NAME = msu_cl4_TDDFT_from_XRD.inp  
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)  
grid6 finalgrid7  
| 2>  
| 3> # ISS zinc dipyran ground state optimization  
| 4>  
| 5> %pal nprocs 8 end  
| 6>  
| 7> %maxcore 8000  
| 8>  
| 9> %scf  
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.  
Intended for systems that require sometimes 1000 iterations before  
converging (very rare).  
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for  
difficult systems.  
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)  
is sometimes required. A value between 1 and 15 may be more  
cost-effective.  
| 13> end  
| 14>  
| 15> %tddft  
| 16> nroots 100  
| 17> maxdim 5  
| 18> end  
| 19>  
| 20> * xyz 0 1  
| 21> Zn 10.87500 16.31200 4.85200  
| 22> O 9.89800 8.23000 8.13100  
| 23> O 13.94700 9.84700 5.20400  
| 24> N 11.39200 14.71200 3.79500  
| 25> N 12.62000 16.37100 5.81800  
| 26> N 14.13600 11.92300 6.12000  
| 27> H 13.82800 12.43800 6.76400  
| 28> C 12.62900 14.06000 3.85800  
| 29> C 13.68200 14.43000 4.69600  
| 30> C 13.68900 15.49100 5.60700  
| 31> C 11.00700 9.03300 8.19900  
| 32> C 11.35300 9.45700 9.48500  
| 33> H 10.82100 9.20500 10.23100  
| 34> C 12.46400 10.24100 9.66300  
| 35> H 12.71700 10.50100 10.54100  
| 36> C 13.22700 10.66100 8.57700  
| 37> H 13.97600 11.23100 8.70800  
| 38> C 12.88100 10.23900 7.30200  
| 39> C 11.77500 9.40400 7.10400  
| 40> H 11.55400 9.09500 6.23300  
| 41> C 9.63700 7.57900 6.90700  
| 42> H 9.42400 8.24500 6.22100  
| 43> H 8.87900 6.96800 7.01600  
| 44> H 10.42900 7.07000 6.63200  
| 45> C 13.69400 10.63400 6.10500  
| 46> C 15.12900 12.41900 5.24100  
| 47> C 16.32400 11.70100 5.09000  
| 48> H 16.43900 10.87800 5.54900  
| 49> C 17.33000 12.17800 4.28200  
| 50> H 18.13300 11.68100 4.18000  
| 51> C 17.17300 13.38800 3.61600  
| 52> H 17.86500 13.71900 3.05600  
| 53> C 15.99800 14.10900 3.77600  
| 54> H 15.90000 14.94300 3.33200  
| 55> C 14.95700 13.63300 4.57700  
| 56> C 13.02500 17.22700 6.76100  
| 57> H 12.49500 17.94200 7.09300  
| 58> C 14.33000 16.94200 7.20500  
| 59> H 14.82200 17.41500 7.86600  
| 60> C 14.75200 15.84500 6.49100  
| 61> H 15.59000 15.40600 6.57200  
| 62> C 12.63000 12.98900 2.92000  
| 63> H 13.33800 12.37700 2.75500  
| 64> C 11.39900 13.01800 2.29800  
| 65> H 11.09800 12.43300 1.61300  
| 66> C 10.67500 14.07400 2.86900  
| 67> H 9.78600 14.30600 2.62700  
| 68> O 11.85200 24.39300 8.13100  
| 69> O 7.80200 22.77700 5.20400  
| 70> N 10.35700 17.91200 3.79500  
| 71> N 9.12900 16.25200 5.81800  
| 72> N 7.61400 20.70000 6.12000  
| 73> H 7.92100 20.18500 6.76400  
| 74> C 9.12000 18.56300 3.85800  
| 75> C 8.06700 18.19400 4.69600  
| 76> C 8.06000 17.13200 5.60700  
| 77> C 10.74200 23.59100 8.19900  
| 78> C 10.39700 23.16700 9.48500  
| 79> H 10.92800 23.41900 10.23100  
| 80> C 9.28500 22.38300 9.66300  
| 81> H 9.03200 22.12300 10.54100  
| 82> C 8.52200 21.96200 8.57700  
| 83> H 7.77300 21.39300 8.70800  
| 84> C 8.86900 22.38400 7.30200  
| 85> C 9.97400 23.22000 7.10400  
| 86> H 10.19600 23.52800 6.23300  
| 87> C 12.11200 25.04500 6.90700  
| 88> H 12.32600 24.37800 6.22100  
| 89> H 12.87100 25.65600 7.01600  
| 90> H 11.32000 25.55400 6.63200  
| 91> C 8.05600 21.99000 6.10500  
| 92> C 6.62000 20.20500 5.24100  
| 93> C 5.42600 20.92300 5.09000  
| 94> H 5.31000 21.74600 5.54900  
| 95> C 4.41900 20.44500 4.28200  
| 96> H 3.61600 20.94300 4.18000  
| 97> C 4.57600 19.23600 3.61600  
| 98> H 3.88400 18.90500 3.05600  
| 99> C 5.75100 18.51400 3.77600  
|100> H 5.84900 17.68100 3.33200  
|101> C 6.79200 18.99100 4.57700  
|102> C 8.72400 15.39700 6.76100  
|103> H 9.25400 14.68200 7.09300  
|104> C 7.41900 15.68100 7.20500  
|105> H 6.92700 15.20900 7.86600  
|106> C 6.99800 16.77900 6.49100  
|107> H 6.15900 17.21800 6.57200  
|108> C 9.11900 19.63500 2.92000  
|109> H 8.41100 20.24700 2.75500  
|110> C 10.35000 19.60600 2.29800  
|111> H 10.65100 20.19100 1.61300  
|112> C 11.07400 18.55000 2.86900  
|113> H 11.96300 18.31800 2.62700  
|114> *  
|115>  
  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
  
================================================================================  
NAME = msu_cl4_TDDFT_from_XRD.inp  
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)  
grid6 finalgrid7  
| 2>  
| 3> # ISS zinc dipyran ground state optimization  
| 4>  
| 5> %pal nprocs 8 end  
| 6>  
| 7> %maxcore 8000  
| 8>  
| 9> %scf  
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.  
Intended for systems that require sometimes 1000 iterations before  
converging (very rare).  
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for  
difficult systems.  
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)  
is sometimes required. A value between 1 and 15 may be more  
cost-effective.  
| 13> end  
| 14>  
| 15> %tddft  
| 16> nroots 100  
| 17> maxdim 5  
| 18> end  
| 19>  
| 20> * xyz 0 1  
| 21> Zn 10.87500 16.31200 4.85200  
| 22> O 9.89800 8.23000 8.13100  
| 23> O 13.94700 9.84700 5.20400  
| 24> N 11.39200 14.71200 3.79500  
| 25> N 12.62000 16.37100 5.81800  
| 26> N 14.13600 11.92300 6.12000  
| 27> H 13.82800 12.43800 6.76400  
| 28> C 12.62900 14.06000 3.85800  
| 29> C 13.68200 14.43000 4.69600  
| 30> C 13.68900 15.49100 5.60700  
| 31> C 11.00700 9.03300 8.19900  
| 32> C 11.35300 9.45700 9.48500  
| 33> H 10.82100 9.20500 10.23100  
| 34> C 12.46400 10.24100 9.66300  
| 35> H 12.71700 10.50100 10.54100  
| 36> C 13.22700 10.66100 8.57700  
| 37> H 13.97600 11.23100 8.70800  
| 38> C 12.88100 10.23900 7.30200  
| 39> C 11.77500 9.40400 7.10400  
| 40> H 11.55400 9.09500 6.23300  
| 41> C 9.63700 7.57900 6.90700  
| 42> H 9.42400 8.24500 6.22100  
| 43> H 8.87900 6.96800 7.01600  
| 44> H 10.42900 7.07000 6.63200  
| 45> C 13.69400 10.63400 6.10500  
| 46> C 15.12900 12.41900 5.24100  
| 47> C 16.32400 11.70100 5.09000  
| 48> H 16.43900 10.87800 5.54900  
| 49> C 17.33000 12.17800 4.28200  
| 50> H 18.13300 11.68100 4.18000  
| 51> C 17.17300 13.38800 3.61600  
| 52> H 17.86500 13.71900 3.05600  
| 53> C 15.99800 14.10900 3.77600  
| 54> H 15.90000 14.94300 3.33200  
| 55> C 14.95700 13.63300 4.57700  
| 56> C 13.02500 17.22700 6.76100  
| 57> H 12.49500 17.94200 7.09300  
| 58> C 14.33000 16.94200 7.20500  
| 59> H 14.82200 17.41500 7.86600  
| 60> C 14.75200 15.84500 6.49100  
| 61> H 15.59000 15.40600 6.57200  
| 62> C 12.63000 12.98900 2.92000  
| 63> H 13.33800 12.37700 2.75500  
| 64> C 11.39900 13.01800 2.29800  
| 65> H 11.09800 12.43300 1.61300  
| 66> C 10.67500 14.07400 2.86900  
| 67> H 9.78600 14.30600 2.62700  
| 68> O 11.85200 24.39300 8.13100  
| 69> O 7.80200 22.77700 5.20400  
| 70> N 10.35700 17.91200 3.79500  
| 71> N 9.12900 16.25200 5.81800  
| 72> N 7.61400 20.70000 6.12000  
| 73> H 7.92100 20.18500 6.76400  
| 74> C 9.12000 18.56300 3.85800  
| 75> C 8.06700 18.19400 4.69600  
| 76> C 8.06000 17.13200 5.60700  
| 77> C 10.74200 23.59100 8.19900  
| 78> C 10.39700 23.16700 9.48500  
| 79> H 10.92800 23.41900 10.23100  
| 80> C 9.28500 22.38300 9.66300  
| 81> H 9.03200 22.12300 10.54100  
| 82> C 8.52200 21.96200 8.57700  
| 83> H 7.77300 21.39300 8.70800  
| 84> C 8.86900 22.38400 7.30200  
| 85> C 9.97400 23.22000 7.10400  
| 86> H 10.19600 23.52800 6.23300  
| 87> C 12.11200 25.04500 6.90700  
| 88> H 12.32600 24.37800 6.22100  
| 89> H 12.87100 25.65600 7.01600  
| 90> H 11.32000 25.55400 6.63200  
| 91> C 8.05600 21.99000 6.10500  
| 92> C 6.62000 20.20500 5.24100  
| 93> C 5.42600 20.92300 5.09000  
| 94> H 5.31000 21.74600 5.54900  
| 95> C 4.41900 20.44500 4.28200  
| 96> H 3.61600 20.94300 4.18000  
| 97> C 4.57600 19.23600 3.61600  
| 98> H 3.88400 18.90500 3.05600  
| 99> C 5.75100 18.51400 3.77600  
|100> H 5.84900 17.68100 3.33200  
|101> C 6.79200 18.99100 4.57700  
|102> C 8.72400 15.39700 6.76100  
|103> H 9.25400 14.68200 7.09300  
|104> C 7.41900 15.68100 7.20500  
|105> H 6.92700 15.20900 7.86600  
|106> C 6.99800 16.77900 6.49100  
|107> H 6.15900 17.21800 6.57200  
|108> C 9.11900 19.63500 2.92000  
|109> H 8.41100 20.24700 2.75500  
|110> C 10.35000 19.60600 2.29800  
|111> H 10.65100 20.19100 1.61300  
|112> C 11.07400 18.55000 2.86900  
|113> H 11.96300 18.31800 2.62700  
|114> *  
|115>  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
  
Traceback (most recent call last):  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\dialog.py"", line 334, in _qt_safe  
run(session, ""open "" + "" "".join([FileNameArg.unparse(p) for p in paths]) + (""""  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\run.py"", line 49, in run  
results = command.run(text, log=log, return_json=return_json)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py"", line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py"", line 132, in cmd_open  
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py"", line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py"", line 215, in provider_open  
models, status = collated_open(session, None, [data], data_format,
_add_models,  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py"", line 526, in collated_open  
return remember_data_format()  
^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py"", line 497, in remember_data_format  
models, status = func(*func_args, **func_kw)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\\__init__.py"", line 596, in open  
return open_aarontools(  
^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py"", line 46, in open_aarontools  
raise e  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py"", line 33, in open_aarontools  
fr = FileReader(  
^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py"", line 1629, in __init__  
self.read_orca_out(f, get_all, just_geom, log=None)  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py"", line 3189, in read_orca_out  
raise e  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py"", line 3031, in read_orca_out  
self.other[""uv_vis""] = ValenceExcitations(s, orca_version=orca_version,
style=""orca"")  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py"", line 1423, in __init__  
super().__init__(*args, **kwargs)  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py"", line 78, in __init__  
self.parse_orca_lines(lines, *args, **kwargs)  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py"", line 1704, in parse_orca_lines  
corr.append(float(info[-1]))  
^^^^^^^^^^^^^^^  
ValueError: could not convert string to float: 'ECI+SHIFT(eV)'  
  
ValueError: could not convert string to float: 'ECI+SHIFT(eV)'  
  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py"", line 1704, in parse_orca_lines  
corr.append(float(info[-1]))  
^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  

> ui tool show ""UV/Vis Spectrum""

> open C:/Users/w62d765/OneDrive/Desktop/LemonLab/Zn-
> Complex/TDDFT_XRD_results/TDDFT_from_XRD_no_opt/TDDFT/msu_cl4_TDDFT_from_XRD/msu_cl4_TDDFT_from_XRD_2689658.out

Summary of feedback from opening
C:/Users/w62d765/OneDrive/Desktop/LemonLab/Zn-
Complex/TDDFT_XRD_results/TDDFT_from_XRD_no_opt/TDDFT/msu_cl4_TDDFT_from_XRD/msu_cl4_TDDFT_from_XRD_2689658.out  
---  
error | unable to open msu_cl4_TDDFT_from_XRD_2689658.out as a ORCA output file  
warnings | WARNING AaronTools.fileIO.FileReader.read_orca_out   
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
  
================================================================================  
NAME = msu_cl4_TDDFT_from_XRD.inp  
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)  
grid6 finalgrid7  
| 2>  
| 3> # ISS zinc dipyran ground state optimization  
| 4>  
| 5> %pal nprocs 8 end  
| 6>  
| 7> %maxcore 8000  
| 8>  
| 9> %scf  
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.  
Intended for systems that require sometimes 1000 iterations before  
converging (very rare).  
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for  
difficult systems.  
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)  
is sometimes required. A value between 1 and 15 may be more  
cost-effective.  
| 13> end  
| 14>  
| 15> %tddft  
| 16> nroots 100  
| 17> maxdim 5  
| 18> end  
| 19>  
| 20> * xyz 0 1  
| 21> Zn 10.87500 16.31200 4.85200  
| 22> O 9.89800 8.23000 8.13100  
| 23> O 13.94700 9.84700 5.20400  
| 24> N 11.39200 14.71200 3.79500  
| 25> N 12.62000 16.37100 5.81800  
| 26> N 14.13600 11.92300 6.12000  
| 27> H 13.82800 12.43800 6.76400  
| 28> C 12.62900 14.06000 3.85800  
| 29> C 13.68200 14.43000 4.69600  
| 30> C 13.68900 15.49100 5.60700  
| 31> C 11.00700 9.03300 8.19900  
| 32> C 11.35300 9.45700 9.48500  
| 33> H 10.82100 9.20500 10.23100  
| 34> C 12.46400 10.24100 9.66300  
| 35> H 12.71700 10.50100 10.54100  
| 36> C 13.22700 10.66100 8.57700  
| 37> H 13.97600 11.23100 8.70800  
| 38> C 12.88100 10.23900 7.30200  
| 39> C 11.77500 9.40400 7.10400  
| 40> H 11.55400 9.09500 6.23300  
| 41> C 9.63700 7.57900 6.90700  
| 42> H 9.42400 8.24500 6.22100  
| 43> H 8.87900 6.96800 7.01600  
| 44> H 10.42900 7.07000 6.63200  
| 45> C 13.69400 10.63400 6.10500  
| 46> C 15.12900 12.41900 5.24100  
| 47> C 16.32400 11.70100 5.09000  
| 48> H 16.43900 10.87800 5.54900  
| 49> C 17.33000 12.17800 4.28200  
| 50> H 18.13300 11.68100 4.18000  
| 51> C 17.17300 13.38800 3.61600  
| 52> H 17.86500 13.71900 3.05600  
| 53> C 15.99800 14.10900 3.77600  
| 54> H 15.90000 14.94300 3.33200  
| 55> C 14.95700 13.63300 4.57700  
| 56> C 13.02500 17.22700 6.76100  
| 57> H 12.49500 17.94200 7.09300  
| 58> C 14.33000 16.94200 7.20500  
| 59> H 14.82200 17.41500 7.86600  
| 60> C 14.75200 15.84500 6.49100  
| 61> H 15.59000 15.40600 6.57200  
| 62> C 12.63000 12.98900 2.92000  
| 63> H 13.33800 12.37700 2.75500  
| 64> C 11.39900 13.01800 2.29800  
| 65> H 11.09800 12.43300 1.61300  
| 66> C 10.67500 14.07400 2.86900  
| 67> H 9.78600 14.30600 2.62700  
| 68> O 11.85200 24.39300 8.13100  
| 69> O 7.80200 22.77700 5.20400  
| 70> N 10.35700 17.91200 3.79500  
| 71> N 9.12900 16.25200 5.81800  
| 72> N 7.61400 20.70000 6.12000  
| 73> H 7.92100 20.18500 6.76400  
| 74> C 9.12000 18.56300 3.85800  
| 75> C 8.06700 18.19400 4.69600  
| 76> C 8.06000 17.13200 5.60700  
| 77> C 10.74200 23.59100 8.19900  
| 78> C 10.39700 23.16700 9.48500  
| 79> H 10.92800 23.41900 10.23100  
| 80> C 9.28500 22.38300 9.66300  
| 81> H 9.03200 22.12300 10.54100  
| 82> C 8.52200 21.96200 8.57700  
| 83> H 7.77300 21.39300 8.70800  
| 84> C 8.86900 22.38400 7.30200  
| 85> C 9.97400 23.22000 7.10400  
| 86> H 10.19600 23.52800 6.23300  
| 87> C 12.11200 25.04500 6.90700  
| 88> H 12.32600 24.37800 6.22100  
| 89> H 12.87100 25.65600 7.01600  
| 90> H 11.32000 25.55400 6.63200  
| 91> C 8.05600 21.99000 6.10500  
| 92> C 6.62000 20.20500 5.24100  
| 93> C 5.42600 20.92300 5.09000  
| 94> H 5.31000 21.74600 5.54900  
| 95> C 4.41900 20.44500 4.28200  
| 96> H 3.61600 20.94300 4.18000  
| 97> C 4.57600 19.23600 3.61600  
| 98> H 3.88400 18.90500 3.05600  
| 99> C 5.75100 18.51400 3.77600  
|100> H 5.84900 17.68100 3.33200  
|101> C 6.79200 18.99100 4.57700  
|102> C 8.72400 15.39700 6.76100  
|103> H 9.25400 14.68200 7.09300  
|104> C 7.41900 15.68100 7.20500  
|105> H 6.92700 15.20900 7.86600  
|106> C 6.99800 16.77900 6.49100  
|107> H 6.15900 17.21800 6.57200  
|108> C 9.11900 19.63500 2.92000  
|109> H 8.41100 20.24700 2.75500  
|110> C 10.35000 19.60600 2.29800  
|111> H 10.65100 20.19100 1.61300  
|112> C 11.07400 18.55000 2.86900  
|113> H 11.96300 18.31800 2.62700  
|114> *  
|115>  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
  
================================================================================  
NAME = msu_cl4_TDDFT_from_XRD.inp  
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)  
grid6 finalgrid7  
| 2>  
| 3> # ISS zinc dipyran ground state optimization  
| 4>  
| 5> %pal nprocs 8 end  
| 6>  
| 7> %maxcore 8000  
| 8>  
| 9> %scf  
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.  
Intended for systems that require sometimes 1000 iterations before  
converging (very rare).  
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for  
difficult systems.  
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)  
is sometimes required. A value between 1 and 15 may be more  
cost-effective.  
| 13> end  
| 14>  
| 15> %tddft  
| 16> nroots 100  
| 17> maxdim 5  
| 18> end  
| 19>  
| 20> * xyz 0 1  
| 21> Zn 10.87500 16.31200 4.85200  
| 22> O 9.89800 8.23000 8.13100  
| 23> O 13.94700 9.84700 5.20400  
| 24> N 11.39200 14.71200 3.79500  
| 25> N 12.62000 16.37100 5.81800  
| 26> N 14.13600 11.92300 6.12000  
| 27> H 13.82800 12.43800 6.76400  
| 28> C 12.62900 14.06000 3.85800  
| 29> C 13.68200 14.43000 4.69600  
| 30> C 13.68900 15.49100 5.60700  
| 31> C 11.00700 9.03300 8.19900  
| 32> C 11.35300 9.45700 9.48500  
| 33> H 10.82100 9.20500 10.23100  
| 34> C 12.46400 10.24100 9.66300  
| 35> H 12.71700 10.50100 10.54100  
| 36> C 13.22700 10.66100 8.57700  
| 37> H 13.97600 11.23100 8.70800  
| 38> C 12.88100 10.23900 7.30200  
| 39> C 11.77500 9.40400 7.10400  
| 40> H 11.55400 9.09500 6.23300  
| 41> C 9.63700 7.57900 6.90700  
| 42> H 9.42400 8.24500 6.22100  
| 43> H 8.87900 6.96800 7.01600  
| 44> H 10.42900 7.07000 6.63200  
| 45> C 13.69400 10.63400 6.10500  
| 46> C 15.12900 12.41900 5.24100  
| 47> C 16.32400 11.70100 5.09000  
| 48> H 16.43900 10.87800 5.54900  
| 49> C 17.33000 12.17800 4.28200  
| 50> H 18.13300 11.68100 4.18000  
| 51> C 17.17300 13.38800 3.61600  
| 52> H 17.86500 13.71900 3.05600  
| 53> C 15.99800 14.10900 3.77600  
| 54> H 15.90000 14.94300 3.33200  
| 55> C 14.95700 13.63300 4.57700  
| 56> C 13.02500 17.22700 6.76100  
| 57> H 12.49500 17.94200 7.09300  
| 58> C 14.33000 16.94200 7.20500  
| 59> H 14.82200 17.41500 7.86600  
| 60> C 14.75200 15.84500 6.49100  
| 61> H 15.59000 15.40600 6.57200  
| 62> C 12.63000 12.98900 2.92000  
| 63> H 13.33800 12.37700 2.75500  
| 64> C 11.39900 13.01800 2.29800  
| 65> H 11.09800 12.43300 1.61300  
| 66> C 10.67500 14.07400 2.86900  
| 67> H 9.78600 14.30600 2.62700  
| 68> O 11.85200 24.39300 8.13100  
| 69> O 7.80200 22.77700 5.20400  
| 70> N 10.35700 17.91200 3.79500  
| 71> N 9.12900 16.25200 5.81800  
| 72> N 7.61400 20.70000 6.12000  
| 73> H 7.92100 20.18500 6.76400  
| 74> C 9.12000 18.56300 3.85800  
| 75> C 8.06700 18.19400 4.69600  
| 76> C 8.06000 17.13200 5.60700  
| 77> C 10.74200 23.59100 8.19900  
| 78> C 10.39700 23.16700 9.48500  
| 79> H 10.92800 23.41900 10.23100  
| 80> C 9.28500 22.38300 9.66300  
| 81> H 9.03200 22.12300 10.54100  
| 82> C 8.52200 21.96200 8.57700  
| 83> H 7.77300 21.39300 8.70800  
| 84> C 8.86900 22.38400 7.30200  
| 85> C 9.97400 23.22000 7.10400  
| 86> H 10.19600 23.52800 6.23300  
| 87> C 12.11200 25.04500 6.90700  
| 88> H 12.32600 24.37800 6.22100  
| 89> H 12.87100 25.65600 7.01600  
| 90> H 11.32000 25.55400 6.63200  
| 91> C 8.05600 21.99000 6.10500  
| 92> C 6.62000 20.20500 5.24100  
| 93> C 5.42600 20.92300 5.09000  
| 94> H 5.31000 21.74600 5.54900  
| 95> C 4.41900 20.44500 4.28200  
| 96> H 3.61600 20.94300 4.18000  
| 97> C 4.57600 19.23600 3.61600  
| 98> H 3.88400 18.90500 3.05600  
| 99> C 5.75100 18.51400 3.77600  
|100> H 5.84900 17.68100 3.33200  
|101> C 6.79200 18.99100 4.57700  
|102> C 8.72400 15.39700 6.76100  
|103> H 9.25400 14.68200 7.09300  
|104> C 7.41900 15.68100 7.20500  
|105> H 6.92700 15.20900 7.86600  
|106> C 6.99800 16.77900 6.49100  
|107> H 6.15900 17.21800 6.57200  
|108> C 9.11900 19.63500 2.92000  
|109> H 8.41100 20.24700 2.75500  
|110> C 10.35000 19.60600 2.29800  
|111> H 10.65100 20.19100 1.61300  
|112> C 11.07400 18.55000 2.86900  
|113> H 11.96300 18.31800 2.62700  
|114> *  
|115>  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
  
================================================================================  
NAME = msu_cl4_TDDFT_from_XRD.inp  
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)  
grid6 finalgrid7  
| 2>  
| 3> # ISS zinc dipyran ground state optimization  
| 4>  
| 5> %pal nprocs 8 end  
| 6>  
| 7> %maxcore 8000  
| 8>  
| 9> %scf  
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.  
Intended for systems that require sometimes 1000 iterations before  
converging (very rare).  
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for  
difficult systems.  
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)  
is sometimes required. A value between 1 and 15 may be more  
cost-effective.  
| 13> end  
| 14>  
| 15> %tddft  
| 16> nroots 100  
| 17> maxdim 5  
| 18> end  
| 19>  
| 20> * xyz 0 1  
| 21> Zn 10.87500 16.31200 4.85200  
| 22> O 9.89800 8.23000 8.13100  
| 23> O 13.94700 9.84700 5.20400  
| 24> N 11.39200 14.71200 3.79500  
| 25> N 12.62000 16.37100 5.81800  
| 26> N 14.13600 11.92300 6.12000  
| 27> H 13.82800 12.43800 6.76400  
| 28> C 12.62900 14.06000 3.85800  
| 29> C 13.68200 14.43000 4.69600  
| 30> C 13.68900 15.49100 5.60700  
| 31> C 11.00700 9.03300 8.19900  
| 32> C 11.35300 9.45700 9.48500  
| 33> H 10.82100 9.20500 10.23100  
| 34> C 12.46400 10.24100 9.66300  
| 35> H 12.71700 10.50100 10.54100  
| 36> C 13.22700 10.66100 8.57700  
| 37> H 13.97600 11.23100 8.70800  
| 38> C 12.88100 10.23900 7.30200  
| 39> C 11.77500 9.40400 7.10400  
| 40> H 11.55400 9.09500 6.23300  
| 41> C 9.63700 7.57900 6.90700  
| 42> H 9.42400 8.24500 6.22100  
| 43> H 8.87900 6.96800 7.01600  
| 44> H 10.42900 7.07000 6.63200  
| 45> C 13.69400 10.63400 6.10500  
| 46> C 15.12900 12.41900 5.24100  
| 47> C 16.32400 11.70100 5.09000  
| 48> H 16.43900 10.87800 5.54900  
| 49> C 17.33000 12.17800 4.28200  
| 50> H 18.13300 11.68100 4.18000  
| 51> C 17.17300 13.38800 3.61600  
| 52> H 17.86500 13.71900 3.05600  
| 53> C 15.99800 14.10900 3.77600  
| 54> H 15.90000 14.94300 3.33200  
| 55> C 14.95700 13.63300 4.57700  
| 56> C 13.02500 17.22700 6.76100  
| 57> H 12.49500 17.94200 7.09300  
| 58> C 14.33000 16.94200 7.20500  
| 59> H 14.82200 17.41500 7.86600  
| 60> C 14.75200 15.84500 6.49100  
| 61> H 15.59000 15.40600 6.57200  
| 62> C 12.63000 12.98900 2.92000  
| 63> H 13.33800 12.37700 2.75500  
| 64> C 11.39900 13.01800 2.29800  
| 65> H 11.09800 12.43300 1.61300  
| 66> C 10.67500 14.07400 2.86900  
| 67> H 9.78600 14.30600 2.62700  
| 68> O 11.85200 24.39300 8.13100  
| 69> O 7.80200 22.77700 5.20400  
| 70> N 10.35700 17.91200 3.79500  
| 71> N 9.12900 16.25200 5.81800  
| 72> N 7.61400 20.70000 6.12000  
| 73> H 7.92100 20.18500 6.76400  
| 74> C 9.12000 18.56300 3.85800  
| 75> C 8.06700 18.19400 4.69600  
| 76> C 8.06000 17.13200 5.60700  
| 77> C 10.74200 23.59100 8.19900  
| 78> C 10.39700 23.16700 9.48500  
| 79> H 10.92800 23.41900 10.23100  
| 80> C 9.28500 22.38300 9.66300  
| 81> H 9.03200 22.12300 10.54100  
| 82> C 8.52200 21.96200 8.57700  
| 83> H 7.77300 21.39300 8.70800  
| 84> C 8.86900 22.38400 7.30200  
| 85> C 9.97400 23.22000 7.10400  
| 86> H 10.19600 23.52800 6.23300  
| 87> C 12.11200 25.04500 6.90700  
| 88> H 12.32600 24.37800 6.22100  
| 89> H 12.87100 25.65600 7.01600  
| 90> H 11.32000 25.55400 6.63200  
| 91> C 8.05600 21.99000 6.10500  
| 92> C 6.62000 20.20500 5.24100  
| 93> C 5.42600 20.92300 5.09000  
| 94> H 5.31000 21.74600 5.54900  
| 95> C 4.41900 20.44500 4.28200  
| 96> H 3.61600 20.94300 4.18000  
| 97> C 4.57600 19.23600 3.61600  
| 98> H 3.88400 18.90500 3.05600  
| 99> C 5.75100 18.51400 3.77600  
|100> H 5.84900 17.68100 3.33200  
|101> C 6.79200 18.99100 4.57700  
|102> C 8.72400 15.39700 6.76100  
|103> H 9.25400 14.68200 7.09300  
|104> C 7.41900 15.68100 7.20500  
|105> H 6.92700 15.20900 7.86600  
|106> C 6.99800 16.77900 6.49100  
|107> H 6.15900 17.21800 6.57200  
|108> C 9.11900 19.63500 2.92000  
|109> H 8.41100 20.24700 2.75500  
|110> C 10.35000 19.60600 2.29800  
|111> H 10.65100 20.19100 1.61300  
|112> C 11.07400 18.55000 2.86900  
|113> H 11.96300 18.31800 2.62700  
|114> *  
|115>  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
  
================================================================================  
NAME = msu_cl4_TDDFT_from_XRD.inp  
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)  
grid6 finalgrid7  
| 2>  
| 3> # ISS zinc dipyran ground state optimization  
| 4>  
| 5> %pal nprocs 8 end  
| 6>  
| 7> %maxcore 8000  
| 8>  
| 9> %scf  
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.  
Intended for systems that require sometimes 1000 iterations before  
converging (very rare).  
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for  
difficult systems.  
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)  
is sometimes required. A value between 1 and 15 may be more  
cost-effective.  
| 13> end  
| 14>  
| 15> %tddft  
| 16> nroots 100  
| 17> maxdim 5  
| 18> end  
| 19>  
| 20> * xyz 0 1  
| 21> Zn 10.87500 16.31200 4.85200  
| 22> O 9.89800 8.23000 8.13100  
| 23> O 13.94700 9.84700 5.20400  
| 24> N 11.39200 14.71200 3.79500  
| 25> N 12.62000 16.37100 5.81800  
| 26> N 14.13600 11.92300 6.12000  
| 27> H 13.82800 12.43800 6.76400  
| 28> C 12.62900 14.06000 3.85800  
| 29> C 13.68200 14.43000 4.69600  
| 30> C 13.68900 15.49100 5.60700  
| 31> C 11.00700 9.03300 8.19900  
| 32> C 11.35300 9.45700 9.48500  
| 33> H 10.82100 9.20500 10.23100  
| 34> C 12.46400 10.24100 9.66300  
| 35> H 12.71700 10.50100 10.54100  
| 36> C 13.22700 10.66100 8.57700  
| 37> H 13.97600 11.23100 8.70800  
| 38> C 12.88100 10.23900 7.30200  
| 39> C 11.77500 9.40400 7.10400  
| 40> H 11.55400 9.09500 6.23300  
| 41> C 9.63700 7.57900 6.90700  
| 42> H 9.42400 8.24500 6.22100  
| 43> H 8.87900 6.96800 7.01600  
| 44> H 10.42900 7.07000 6.63200  
| 45> C 13.69400 10.63400 6.10500  
| 46> C 15.12900 12.41900 5.24100  
| 47> C 16.32400 11.70100 5.09000  
| 48> H 16.43900 10.87800 5.54900  
| 49> C 17.33000 12.17800 4.28200  
| 50> H 18.13300 11.68100 4.18000  
| 51> C 17.17300 13.38800 3.61600  
| 52> H 17.86500 13.71900 3.05600  
| 53> C 15.99800 14.10900 3.77600  
| 54> H 15.90000 14.94300 3.33200  
| 55> C 14.95700 13.63300 4.57700  
| 56> C 13.02500 17.22700 6.76100  
| 57> H 12.49500 17.94200 7.09300  
| 58> C 14.33000 16.94200 7.20500  
| 59> H 14.82200 17.41500 7.86600  
| 60> C 14.75200 15.84500 6.49100  
| 61> H 15.59000 15.40600 6.57200  
| 62> C 12.63000 12.98900 2.92000  
| 63> H 13.33800 12.37700 2.75500  
| 64> C 11.39900 13.01800 2.29800  
| 65> H 11.09800 12.43300 1.61300  
| 66> C 10.67500 14.07400 2.86900  
| 67> H 9.78600 14.30600 2.62700  
| 68> O 11.85200 24.39300 8.13100  
| 69> O 7.80200 22.77700 5.20400  
| 70> N 10.35700 17.91200 3.79500  
| 71> N 9.12900 16.25200 5.81800  
| 72> N 7.61400 20.70000 6.12000  
| 73> H 7.92100 20.18500 6.76400  
| 74> C 9.12000 18.56300 3.85800  
| 75> C 8.06700 18.19400 4.69600  
| 76> C 8.06000 17.13200 5.60700  
| 77> C 10.74200 23.59100 8.19900  
| 78> C 10.39700 23.16700 9.48500  
| 79> H 10.92800 23.41900 10.23100  
| 80> C 9.28500 22.38300 9.66300  
| 81> H 9.03200 22.12300 10.54100  
| 82> C 8.52200 21.96200 8.57700  
| 83> H 7.77300 21.39300 8.70800  
| 84> C 8.86900 22.38400 7.30200  
| 85> C 9.97400 23.22000 7.10400  
| 86> H 10.19600 23.52800 6.23300  
| 87> C 12.11200 25.04500 6.90700  
| 88> H 12.32600 24.37800 6.22100  
| 89> H 12.87100 25.65600 7.01600  
| 90> H 11.32000 25.55400 6.63200  
| 91> C 8.05600 21.99000 6.10500  
| 92> C 6.62000 20.20500 5.24100  
| 93> C 5.42600 20.92300 5.09000  
| 94> H 5.31000 21.74600 5.54900  
| 95> C 4.41900 20.44500 4.28200  
| 96> H 3.61600 20.94300 4.18000  
| 97> C 4.57600 19.23600 3.61600  
| 98> H 3.88400 18.90500 3.05600  
| 99> C 5.75100 18.51400 3.77600  
|100> H 5.84900 17.68100 3.33200  
|101> C 6.79200 18.99100 4.57700  
|102> C 8.72400 15.39700 6.76100  
|103> H 9.25400 14.68200 7.09300  
|104> C 7.41900 15.68100 7.20500  
|105> H 6.92700 15.20900 7.86600  
|106> C 6.99800 16.77900 6.49100  
|107> H 6.15900 17.21800 6.57200  
|108> C 9.11900 19.63500 2.92000  
|109> H 8.41100 20.24700 2.75500  
|110> C 10.35000 19.60600 2.29800  
|111> H 10.65100 20.19100 1.61300  
|112> C 11.07400 18.55000 2.86900  
|113> H 11.96300 18.31800 2.62700  
|114> *  
|115>  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
  
================================================================================  
NAME = msu_cl4_TDDFT_from_XRD.inp  
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)  
grid6 finalgrid7  
| 2>  
| 3> # ISS zinc dipyran ground state optimization  
| 4>  
| 5> %pal nprocs 8 end  
| 6>  
| 7> %maxcore 8000  
| 8>  
| 9> %scf  
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.  
Intended for systems that require sometimes 1000 iterations before  
converging (very rare).  
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for  
difficult systems.  
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)  
is sometimes required. A value between 1 and 15 may be more  
cost-effective.  
| 13> end  
| 14>  
| 15> %tddft  
| 16> nroots 100  
| 17> maxdim 5  
| 18> end  
| 19>  
| 20> * xyz 0 1  
| 21> Zn 10.87500 16.31200 4.85200  
| 22> O 9.89800 8.23000 8.13100  
| 23> O 13.94700 9.84700 5.20400  
| 24> N 11.39200 14.71200 3.79500  
| 25> N 12.62000 16.37100 5.81800  
| 26> N 14.13600 11.92300 6.12000  
| 27> H 13.82800 12.43800 6.76400  
| 28> C 12.62900 14.06000 3.85800  
| 29> C 13.68200 14.43000 4.69600  
| 30> C 13.68900 15.49100 5.60700  
| 31> C 11.00700 9.03300 8.19900  
| 32> C 11.35300 9.45700 9.48500  
| 33> H 10.82100 9.20500 10.23100  
| 34> C 12.46400 10.24100 9.66300  
| 35> H 12.71700 10.50100 10.54100  
| 36> C 13.22700 10.66100 8.57700  
| 37> H 13.97600 11.23100 8.70800  
| 38> C 12.88100 10.23900 7.30200  
| 39> C 11.77500 9.40400 7.10400  
| 40> H 11.55400 9.09500 6.23300  
| 41> C 9.63700 7.57900 6.90700  
| 42> H 9.42400 8.24500 6.22100  
| 43> H 8.87900 6.96800 7.01600  
| 44> H 10.42900 7.07000 6.63200  
| 45> C 13.69400 10.63400 6.10500  
| 46> C 15.12900 12.41900 5.24100  
| 47> C 16.32400 11.70100 5.09000  
| 48> H 16.43900 10.87800 5.54900  
| 49> C 17.33000 12.17800 4.28200  
| 50> H 18.13300 11.68100 4.18000  
| 51> C 17.17300 13.38800 3.61600  
| 52> H 17.86500 13.71900 3.05600  
| 53> C 15.99800 14.10900 3.77600  
| 54> H 15.90000 14.94300 3.33200  
| 55> C 14.95700 13.63300 4.57700  
| 56> C 13.02500 17.22700 6.76100  
| 57> H 12.49500 17.94200 7.09300  
| 58> C 14.33000 16.94200 7.20500  
| 59> H 14.82200 17.41500 7.86600  
| 60> C 14.75200 15.84500 6.49100  
| 61> H 15.59000 15.40600 6.57200  
| 62> C 12.63000 12.98900 2.92000  
| 63> H 13.33800 12.37700 2.75500  
| 64> C 11.39900 13.01800 2.29800  
| 65> H 11.09800 12.43300 1.61300  
| 66> C 10.67500 14.07400 2.86900  
| 67> H 9.78600 14.30600 2.62700  
| 68> O 11.85200 24.39300 8.13100  
| 69> O 7.80200 22.77700 5.20400  
| 70> N 10.35700 17.91200 3.79500  
| 71> N 9.12900 16.25200 5.81800  
| 72> N 7.61400 20.70000 6.12000  
| 73> H 7.92100 20.18500 6.76400  
| 74> C 9.12000 18.56300 3.85800  
| 75> C 8.06700 18.19400 4.69600  
| 76> C 8.06000 17.13200 5.60700  
| 77> C 10.74200 23.59100 8.19900  
| 78> C 10.39700 23.16700 9.48500  
| 79> H 10.92800 23.41900 10.23100  
| 80> C 9.28500 22.38300 9.66300  
| 81> H 9.03200 22.12300 10.54100  
| 82> C 8.52200 21.96200 8.57700  
| 83> H 7.77300 21.39300 8.70800  
| 84> C 8.86900 22.38400 7.30200  
| 85> C 9.97400 23.22000 7.10400  
| 86> H 10.19600 23.52800 6.23300  
| 87> C 12.11200 25.04500 6.90700  
| 88> H 12.32600 24.37800 6.22100  
| 89> H 12.87100 25.65600 7.01600  
| 90> H 11.32000 25.55400 6.63200  
| 91> C 8.05600 21.99000 6.10500  
| 92> C 6.62000 20.20500 5.24100  
| 93> C 5.42600 20.92300 5.09000  
| 94> H 5.31000 21.74600 5.54900  
| 95> C 4.41900 20.44500 4.28200  
| 96> H 3.61600 20.94300 4.18000  
| 97> C 4.57600 19.23600 3.61600  
| 98> H 3.88400 18.90500 3.05600  
| 99> C 5.75100 18.51400 3.77600  
|100> H 5.84900 17.68100 3.33200  
|101> C 6.79200 18.99100 4.57700  
|102> C 8.72400 15.39700 6.76100  
|103> H 9.25400 14.68200 7.09300  
|104> C 7.41900 15.68100 7.20500  
|105> H 6.92700 15.20900 7.86600  
|106> C 6.99800 16.77900 6.49100  
|107> H 6.15900 17.21800 6.57200  
|108> C 9.11900 19.63500 2.92000  
|109> H 8.41100 20.24700 2.75500  
|110> C 10.35000 19.60600 2.29800  
|111> H 10.65100 20.19100 1.61300  
|112> C 11.07400 18.55000 2.86900  
|113> H 11.96300 18.31800 2.62700  
|114> *  
|115>  
  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
  
================================================================================  
NAME = msu_cl4_TDDFT_from_XRD.inp  
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)  
grid6 finalgrid7  
| 2>  
| 3> # ISS zinc dipyran ground state optimization  
| 4>  
| 5> %pal nprocs 8 end  
| 6>  
| 7> %maxcore 8000  
| 8>  
| 9> %scf  
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.  
Intended for systems that require sometimes 1000 iterations before  
converging (very rare).  
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for  
difficult systems.  
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)  
is sometimes required. A value between 1 and 15 may be more  
cost-effective.  
| 13> end  
| 14>  
| 15> %tddft  
| 16> nroots 100  
| 17> maxdim 5  
| 18> end  
| 19>  
| 20> * xyz 0 1  
| 21> Zn 10.87500 16.31200 4.85200  
| 22> O 9.89800 8.23000 8.13100  
| 23> O 13.94700 9.84700 5.20400  
| 24> N 11.39200 14.71200 3.79500  
| 25> N 12.62000 16.37100 5.81800  
| 26> N 14.13600 11.92300 6.12000  
| 27> H 13.82800 12.43800 6.76400  
| 28> C 12.62900 14.06000 3.85800  
| 29> C 13.68200 14.43000 4.69600  
| 30> C 13.68900 15.49100 5.60700  
| 31> C 11.00700 9.03300 8.19900  
| 32> C 11.35300 9.45700 9.48500  
| 33> H 10.82100 9.20500 10.23100  
| 34> C 12.46400 10.24100 9.66300  
| 35> H 12.71700 10.50100 10.54100  
| 36> C 13.22700 10.66100 8.57700  
| 37> H 13.97600 11.23100 8.70800  
| 38> C 12.88100 10.23900 7.30200  
| 39> C 11.77500 9.40400 7.10400  
| 40> H 11.55400 9.09500 6.23300  
| 41> C 9.63700 7.57900 6.90700  
| 42> H 9.42400 8.24500 6.22100  
| 43> H 8.87900 6.96800 7.01600  
| 44> H 10.42900 7.07000 6.63200  
| 45> C 13.69400 10.63400 6.10500  
| 46> C 15.12900 12.41900 5.24100  
| 47> C 16.32400 11.70100 5.09000  
| 48> H 16.43900 10.87800 5.54900  
| 49> C 17.33000 12.17800 4.28200  
| 50> H 18.13300 11.68100 4.18000  
| 51> C 17.17300 13.38800 3.61600  
| 52> H 17.86500 13.71900 3.05600  
| 53> C 15.99800 14.10900 3.77600  
| 54> H 15.90000 14.94300 3.33200  
| 55> C 14.95700 13.63300 4.57700  
| 56> C 13.02500 17.22700 6.76100  
| 57> H 12.49500 17.94200 7.09300  
| 58> C 14.33000 16.94200 7.20500  
| 59> H 14.82200 17.41500 7.86600  
| 60> C 14.75200 15.84500 6.49100  
| 61> H 15.59000 15.40600 6.57200  
| 62> C 12.63000 12.98900 2.92000  
| 63> H 13.33800 12.37700 2.75500  
| 64> C 11.39900 13.01800 2.29800  
| 65> H 11.09800 12.43300 1.61300  
| 66> C 10.67500 14.07400 2.86900  
| 67> H 9.78600 14.30600 2.62700  
| 68> O 11.85200 24.39300 8.13100  
| 69> O 7.80200 22.77700 5.20400  
| 70> N 10.35700 17.91200 3.79500  
| 71> N 9.12900 16.25200 5.81800  
| 72> N 7.61400 20.70000 6.12000  
| 73> H 7.92100 20.18500 6.76400  
| 74> C 9.12000 18.56300 3.85800  
| 75> C 8.06700 18.19400 4.69600  
| 76> C 8.06000 17.13200 5.60700  
| 77> C 10.74200 23.59100 8.19900  
| 78> C 10.39700 23.16700 9.48500  
| 79> H 10.92800 23.41900 10.23100  
| 80> C 9.28500 22.38300 9.66300  
| 81> H 9.03200 22.12300 10.54100  
| 82> C 8.52200 21.96200 8.57700  
| 83> H 7.77300 21.39300 8.70800  
| 84> C 8.86900 22.38400 7.30200  
| 85> C 9.97400 23.22000 7.10400  
| 86> H 10.19600 23.52800 6.23300  
| 87> C 12.11200 25.04500 6.90700  
| 88> H 12.32600 24.37800 6.22100  
| 89> H 12.87100 25.65600 7.01600  
| 90> H 11.32000 25.55400 6.63200  
| 91> C 8.05600 21.99000 6.10500  
| 92> C 6.62000 20.20500 5.24100  
| 93> C 5.42600 20.92300 5.09000  
| 94> H 5.31000 21.74600 5.54900  
| 95> C 4.41900 20.44500 4.28200  
| 96> H 3.61600 20.94300 4.18000  
| 97> C 4.57600 19.23600 3.61600  
| 98> H 3.88400 18.90500 3.05600  
| 99> C 5.75100 18.51400 3.77600  
|100> H 5.84900 17.68100 3.33200  
|101> C 6.79200 18.99100 4.57700  
|102> C 8.72400 15.39700 6.76100  
|103> H 9.25400 14.68200 7.09300  
|104> C 7.41900 15.68100 7.20500  
|105> H 6.92700 15.20900 7.86600  
|106> C 6.99800 16.77900 6.49100  
|107> H 6.15900 17.21800 6.57200  
|108> C 9.11900 19.63500 2.92000  
|109> H 8.41100 20.24700 2.75500  
|110> C 10.35000 19.60600 2.29800  
|111> H 10.65100 20.19100 1.61300  
|112> C 11.07400 18.55000 2.86900  
|113> H 11.96300 18.31800 2.62700  
|114> *  
|115>  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
an error occured while reading the ORCA output file  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
  
================================================================================  
NAME = msu_cl4_TDDFT_from_XRD.inp  
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)  
grid6 finalgrid7  
| 2>  
| 3> # ISS zinc dipyran ground state optimization  
| 4>  
| 5> %pal nprocs 8 end  
| 6>  
| 7> %maxcore 8000  
| 8>  
| 9> %scf  
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.  
Intended for systems that require sometimes 1000 iterations before  
converging (very rare).  
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for  
difficult systems.  
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)  
is sometimes required. A value between 1 and 15 may be more  
cost-effective.  
| 13> end  
| 14>  
| 15> %tddft  
| 16> nroots 100  
| 17> maxdim 5  
| 18> end  
| 19>  
| 20> * xyz 0 1  
| 21> Zn 10.87500 16.31200 4.85200  
| 22> O 9.89800 8.23000 8.13100  
| 23> O 13.94700 9.84700 5.20400  
| 24> N 11.39200 14.71200 3.79500  
| 25> N 12.62000 16.37100 5.81800  
| 26> N 14.13600 11.92300 6.12000  
| 27> H 13.82800 12.43800 6.76400  
| 28> C 12.62900 14.06000 3.85800  
| 29> C 13.68200 14.43000 4.69600  
| 30> C 13.68900 15.49100 5.60700  
| 31> C 11.00700 9.03300 8.19900  
| 32> C 11.35300 9.45700 9.48500  
| 33> H 10.82100 9.20500 10.23100  
| 34> C 12.46400 10.24100 9.66300  
| 35> H 12.71700 10.50100 10.54100  
| 36> C 13.22700 10.66100 8.57700  
| 37> H 13.97600 11.23100 8.70800  
| 38> C 12.88100 10.23900 7.30200  
| 39> C 11.77500 9.40400 7.10400  
| 40> H 11.55400 9.09500 6.23300  
| 41> C 9.63700 7.57900 6.90700  
| 42> H 9.42400 8.24500 6.22100  
| 43> H 8.87900 6.96800 7.01600  
| 44> H 10.42900 7.07000 6.63200  
| 45> C 13.69400 10.63400 6.10500  
| 46> C 15.12900 12.41900 5.24100  
| 47> C 16.32400 11.70100 5.09000  
| 48> H 16.43900 10.87800 5.54900  
| 49> C 17.33000 12.17800 4.28200  
| 50> H 18.13300 11.68100 4.18000  
| 51> C 17.17300 13.38800 3.61600  
| 52> H 17.86500 13.71900 3.05600  
| 53> C 15.99800 14.10900 3.77600  
| 54> H 15.90000 14.94300 3.33200  
| 55> C 14.95700 13.63300 4.57700  
| 56> C 13.02500 17.22700 6.76100  
| 57> H 12.49500 17.94200 7.09300  
| 58> C 14.33000 16.94200 7.20500  
| 59> H 14.82200 17.41500 7.86600  
| 60> C 14.75200 15.84500 6.49100  
| 61> H 15.59000 15.40600 6.57200  
| 62> C 12.63000 12.98900 2.92000  
| 63> H 13.33800 12.37700 2.75500  
| 64> C 11.39900 13.01800 2.29800  
| 65> H 11.09800 12.43300 1.61300  
| 66> C 10.67500 14.07400 2.86900  
| 67> H 9.78600 14.30600 2.62700  
| 68> O 11.85200 24.39300 8.13100  
| 69> O 7.80200 22.77700 5.20400  
| 70> N 10.35700 17.91200 3.79500  
| 71> N 9.12900 16.25200 5.81800  
| 72> N 7.61400 20.70000 6.12000  
| 73> H 7.92100 20.18500 6.76400  
| 74> C 9.12000 18.56300 3.85800  
| 75> C 8.06700 18.19400 4.69600  
| 76> C 8.06000 17.13200 5.60700  
| 77> C 10.74200 23.59100 8.19900  
| 78> C 10.39700 23.16700 9.48500  
| 79> H 10.92800 23.41900 10.23100  
| 80> C 9.28500 22.38300 9.66300  
| 81> H 9.03200 22.12300 10.54100  
| 82> C 8.52200 21.96200 8.57700  
| 83> H 7.77300 21.39300 8.70800  
| 84> C 8.86900 22.38400 7.30200  
| 85> C 9.97400 23.22000 7.10400  
| 86> H 10.19600 23.52800 6.23300  
| 87> C 12.11200 25.04500 6.90700  
| 88> H 12.32600 24.37800 6.22100  
| 89> H 12.87100 25.65600 7.01600  
| 90> H 11.32000 25.55400 6.63200  
| 91> C 8.05600 21.99000 6.10500  
| 92> C 6.62000 20.20500 5.24100  
| 93> C 5.42600 20.92300 5.09000  
| 94> H 5.31000 21.74600 5.54900  
| 95> C 4.41900 20.44500 4.28200  
| 96> H 3.61600 20.94300 4.18000  
| 97> C 4.57600 19.23600 3.61600  
| 98> H 3.88400 18.90500 3.05600  
| 99> C 5.75100 18.51400 3.77600  
|100> H 5.84900 17.68100 3.33200  
|101> C 6.79200 18.99100 4.57700  
|102> C 8.72400 15.39700 6.76100  
|103> H 9.25400 14.68200 7.09300  
|104> C 7.41900 15.68100 7.20500  
|105> H 6.92700 15.20900 7.86600  
|106> C 6.99800 16.77900 6.49100  
|107> H 6.15900 17.21800 6.57200  
|108> C 9.11900 19.63500 2.92000  
|109> H 8.41100 20.24700 2.75500  
|110> C 10.35000 19.60600 2.29800  
|111> H 10.65100 20.19100 1.61300  
|112> C 11.07400 18.55000 2.86900  
|113> H 11.96300 18.31800 2.62700  
|114> *  
|115>  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, charge, n_basis,  
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken  
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,  
Mayer's total valence, Mayer's bonded valence, Mayer's free valence  
  
Traceback (most recent call last):  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\dialog.py"", line 334, in _qt_safe  
run(session, ""open "" + "" "".join([FileNameArg.unparse(p) for p in paths]) + (""""  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\run.py"", line 49, in run  
results = command.run(text, log=log, return_json=return_json)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py"", line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py"", line 132, in cmd_open  
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py"", line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py"", line 215, in provider_open  
models, status = collated_open(session, None, [data], data_format,
_add_models,  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py"", line 526, in collated_open  
return remember_data_format()  
^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py"", line 497, in remember_data_format  
models, status = func(*func_args, **func_kw)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\\__init__.py"", line 596, in open  
return open_aarontools(  
^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py"", line 46, in open_aarontools  
raise e  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py"", line 33, in open_aarontools  
fr = FileReader(  
^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py"", line 1629, in __init__  
self.read_orca_out(f, get_all, just_geom, log=None)  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py"", line 3189, in read_orca_out  
raise e  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py"", line 3031, in read_orca_out  
self.other[""uv_vis""] = ValenceExcitations(s, orca_version=orca_version,
style=""orca"")  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py"", line 1423, in __init__  
super().__init__(*args, **kwargs)  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py"", line 78, in __init__  
self.parse_orca_lines(lines, *args, **kwargs)  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py"", line 1704, in parse_orca_lines  
corr.append(float(info[-1]))  
^^^^^^^^^^^^^^^  
ValueError: could not convert string to float: 'ECI+SHIFT(eV)'  
  
ValueError: could not convert string to float: 'ECI+SHIFT(eV)'  
  
File ""C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py"", line 1704, in parse_orca_lines  
corr.append(float(info[-1]))  
^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  




OpenGL version: 3.3.0 NVIDIA 556.12
OpenGL renderer: NVIDIA GeForce GTX 1650 SUPER/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation

Python: 3.11.4
Locale: en_US.cp1252
Qt version: PyQt6 6.7.1, Qt 6.7.1
Qt runtime version: 6.7.3
Qt platform: windows

Manufacturer: Dell Inc.
Model: XPS 8940
OS: Microsoft Windows 10 Enterprise (Build 19045)
Memory: 16,761,790,464
MaxProcessMemory: 137,438,953,344
CPU: 12 11th Gen Intel(R) Core(TM) i5-11400 @ 2.60GHz
OSLanguage: en-US

Installed Packages:
    alabaster: 1.0.0
    anyio: 4.7.0
    appdirs: 1.4.4
    asttokens: 3.0.0
    auditwheel: 6.1.0
    babel: 2.16.0
    beautifulsoup4: 4.12.3
    blockdiag: 3.0.0
    blosc2: 3.0.0
    build: 1.2.1
    certifi: 2024.8.30
    cftime: 1.6.4.post1
    charset-normalizer: 3.4.0
    ChimeraX-AddCharge: 1.5.18
    ChimeraX-AddH: 2.2.6
    ChimeraX-AlignmentAlgorithms: 2.0.2
    ChimeraX-AlignmentHdrs: 3.5
    ChimeraX-AlignmentMatrices: 2.1
    ChimeraX-Alignments: 2.16.1
    ChimeraX-AlphaFold: 1.0.1
    ChimeraX-AltlocExplorer: 1.1.2
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Arrays: 1.1
    ChimeraX-Atomic: 1.58.8
    ChimeraX-AtomicLibrary: 14.1.11
    ChimeraX-AtomSearch: 2.0.1
    ChimeraX-AxesPlanes: 2.4
    ChimeraX-BasicActions: 1.1.2
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 3.0.0
    ChimeraX-BondRot: 2.0.4
    ChimeraX-BugReporter: 1.0.1
    ChimeraX-BuildStructure: 2.13.1
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.4.0
    ChimeraX-ButtonPanel: 1.0.1
    ChimeraX-CageBuilder: 1.0.1
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.4
    ChimeraX-ChangeChains: 1.1
    ChimeraX-CheckWaters: 1.4
    ChimeraX-ChemGroup: 2.0.1
    ChimeraX-Clashes: 2.3
    ChimeraX-ColorActions: 1.0.5
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.6
    ChimeraX-CommandLine: 1.2.5
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.9
    ChimeraX-CoreFormats: 1.2
    ChimeraX-coulombic: 1.4.4
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-DataFormats: 1.2.3
    ChimeraX-Dicom: 1.2.6
    ChimeraX-DistMonitor: 1.4.2
    ChimeraX-DockPrep: 1.1.3
    ChimeraX-Dssp: 2.0
    ChimeraX-EMDB-SFF: 1.0
    ChimeraX-ESMFold: 1.0
    ChimeraX-FileHistory: 1.0.1
    ChimeraX-FunctionKey: 1.0.1
    ChimeraX-Geometry: 1.3
    ChimeraX-gltf: 1.0
    ChimeraX-Graphics: 1.4.1
    ChimeraX-Hbonds: 2.5
    ChimeraX-Help: 1.3
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.1
    ChimeraX-ImageFormats: 1.2
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.3
    ChimeraX-ItemsInspection: 1.0.1
    ChimeraX-IUPAC: 1.0
    ChimeraX-KVFinder: 1.2.1
    ChimeraX-Label: 1.1.14
    ChimeraX-ListInfo: 1.2.2
    ChimeraX-Log: 1.2
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.9.1
    ChimeraX-Map: 1.3
    ChimeraX-MapData: 2.0
    ChimeraX-MapEraser: 1.0.1
    ChimeraX-MapFilter: 2.0.1
    ChimeraX-MapFit: 2.0
    ChimeraX-MapSeries: 2.1.1
    ChimeraX-Markers: 1.0.1
    ChimeraX-Mask: 1.0.2
    ChimeraX-MatchMaker: 2.1.6
    ChimeraX-MCopy: 1.0
    ChimeraX-MDcrds: 2.7.2
    ChimeraX-MedicalToolbar: 1.1
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1.1
    ChimeraX-mmCIF: 2.14.2
    ChimeraX-MMTF: 2.2
    ChimeraX-ModelArchive: 1.0
    ChimeraX-Modeller: 1.5.18
    ChimeraX-ModelPanel: 1.5
    ChimeraX-ModelSeries: 1.0.1
    ChimeraX-Mol2: 2.0.3
    ChimeraX-Mole: 1.0
    ChimeraX-Morph: 1.0.2
    ChimeraX-MouseModes: 1.2
    ChimeraX-Movie: 1.0
    ChimeraX-MutationScores: 1.0
    ChimeraX-Neuron: 1.0
    ChimeraX-Nifti: 1.2
    ChimeraX-NMRSTAR: 1.0.2
    ChimeraX-NRRD: 1.2
    ChimeraX-Nucleotides: 2.0.3
    ChimeraX-OpenCommand: 1.14
    ChimeraX-OrthoPick: 1.0.1
    ChimeraX-PDB: 2.7.6
    ChimeraX-PDBBio: 1.0.1
    ChimeraX-PDBLibrary: 1.0.4
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0.1
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.1.2
    ChimeraX-PubChem: 2.2
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.2
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenderByAttr: 1.6.2
    ChimeraX-RenumberResidues: 1.1
    ChimeraX-ResidueFit: 1.0.1
    ChimeraX-RestServer: 1.3.1
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 4.0
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.5.1
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0.2
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0.1
    ChimeraX-Segmentations: 3.5.6
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.14
    ChimeraX-Shape: 1.0.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.2.0
    ChimeraX-ShowSequences: 1.0.3
    ChimeraX-SideView: 1.0.1
    ChimeraX-SimilarStructures: 1.0.1
    ChimeraX-Smiles: 2.1.2
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.18.1
    ChimeraX-STL: 1.0.1
    ChimeraX-Storm: 1.0
    ChimeraX-StructMeasure: 1.2.1
    ChimeraX-Struts: 1.0.1
    ChimeraX-Surface: 1.0.1
    ChimeraX-SwapAA: 2.0.1
    ChimeraX-SwapRes: 2.5
    ChimeraX-TapeMeasure: 1.0
    ChimeraX-TaskManager: 1.0
    ChimeraX-Test: 1.0
    ChimeraX-Toolbar: 1.2.3
    ChimeraX-ToolshedUtils: 1.2.4
    ChimeraX-Topography: 1.0
    ChimeraX-ToQuest: 1.0
    ChimeraX-Tug: 1.0.1
    ChimeraX-UI: 1.41
    ChimeraX-Umap: 1.0
    ChimeraX-uniprot: 2.3.1
    ChimeraX-UnitCell: 1.0.1
    ChimeraX-ViewDockX: 1.4.4
    ChimeraX-VIPERdb: 1.0
    ChimeraX-Vive: 1.1
    ChimeraX-VolumeMenu: 1.0.1
    ChimeraX-vrml: 1.0
    ChimeraX-VTK: 1.0
    ChimeraX-WavefrontOBJ: 1.0
    ChimeraX-WebCam: 1.0.2
    ChimeraX-WebServices: 1.1.4
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.6
    comm: 0.2.2
    comtypes: 1.4.5
    contourpy: 1.3.1
    cxservices: 1.2.3
    cycler: 0.12.1
    Cython: 3.0.10
    debugpy: 1.8.9
    decorator: 5.1.1
    docutils: 0.21.2
    executing: 2.1.0
    filelock: 3.15.4
    fonttools: 4.55.3
    funcparserlib: 2.0.0a0
    glfw: 2.8.0
    grako: 3.16.5
    h11: 0.14.0
    h5py: 3.12.1
    html2text: 2024.2.26
    httpcore: 1.0.7
    httpx: 0.28.1
    idna: 3.10
    ihm: 1.3
    imagecodecs: 2024.6.1
    imagesize: 1.4.1
    ipykernel: 6.29.5
    ipython: 8.26.0
    ipywidgets: 8.1.5
    jedi: 0.19.1
    Jinja2: 3.1.4
    jupyter_client: 8.6.2
    jupyter_core: 5.7.2
    jupyterlab_widgets: 3.0.13
    kiwisolver: 1.4.7
    line_profiler: 4.1.3
    lxml: 5.2.2
    lz4: 4.3.3
    MarkupSafe: 3.0.2
    matplotlib: 3.9.2
    matplotlib-inline: 0.1.7
    msgpack: 1.0.8
    ndindex: 1.9.2
    nest-asyncio: 1.6.0
    netCDF4: 1.6.5
    networkx: 3.3
    nibabel: 5.2.0
    nptyping: 2.5.0
    numexpr: 2.10.2
    numpy: 1.26.4
    openvr: 1.26.701
    packaging: 23.2
    ParmEd: 4.2.2
    parso: 0.8.4
    pep517: 0.13.1
    pillow: 10.4.0
    pip: 24.2
    pkginfo: 1.11.1
    platformdirs: 4.3.6
    prompt_toolkit: 3.0.48
    psutil: 6.0.0
    pure_eval: 0.2.3
    py-cpuinfo: 9.0.0
    pycollada: 0.8
    pydicom: 2.4.4
    pyelftools: 0.31
    Pygments: 2.18.0
    pynmrstar: 3.3.4
    pynrrd: 1.0.0
    PyOpenGL: 3.1.7
    PyOpenGL-accelerate: 3.1.7
    pyopenxr: 1.0.3401
    pyparsing: 3.2.0
    pyproject_hooks: 1.2.0
    PyQt6-commercial: 6.7.1
    PyQt6-Qt6: 6.7.3
    PyQt6-WebEngine-commercial: 6.7.0
    PyQt6-WebEngine-Qt6: 6.7.3
    PyQt6-WebEngineSubwheel-Qt6: 6.7.3
    PyQt6_sip: 13.8.0
    python-dateutil: 2.9.0.post0
    pytz: 2024.2
    pywin32: 306
    pyzmq: 26.2.0
    qtconsole: 5.5.2
    QtPy: 2.4.2
    qtshim: 1.0
    RandomWords: 0.4.0
    requests: 2.32.3
    scipy: 1.14.0
    Send2Trash: 1.8.3
    SEQCROW: 1.8.16
    setuptools: 72.1.0
    sfftk-rw: 0.8.1
    six: 1.16.0
    sniffio: 1.3.1
    snowballstemmer: 2.2.0
    sortedcontainers: 2.4.0
    soupsieve: 2.6
    Sphinx: 8.0.2
    sphinx-autodoc-typehints: 2.2.3
    sphinxcontrib-applehelp: 2.0.0
    sphinxcontrib-blockdiag: 3.0.0
    sphinxcontrib-devhelp: 2.0.0
    sphinxcontrib-htmlhelp: 2.1.0
    sphinxcontrib-jsmath: 1.0.1
    sphinxcontrib-qthelp: 2.0.0
    sphinxcontrib-serializinghtml: 2.0.0
    stack-data: 0.6.3
    superqt: 0.6.3
    tables: 3.10.1
    tcia_utils: 1.5.1
    tifffile: 2024.7.24
    tinyarray: 1.2.4
    tornado: 6.4.2
    traitlets: 5.14.3
    typing_extensions: 4.12.2
    tzdata: 2024.2
    urllib3: 2.2.3
    wcwidth: 0.2.13
    webcolors: 24.6.0
    wheel: 0.43.0
    wheel-filename: 1.4.1
    widgetsnbextension: 4.0.13
    WMI: 1.5.1
}}}
"	defect	assigned	normal		Third Party								all	ChimeraX