SEQCROW: read ORCA output: could not convert string to float: '( -0.0'

[chimerax-bug-report@…]

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
Replace this text with list of actions that caused this problem to occur

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/User1/Downloads/MeBiH_mon.out

Unrecognized file suffix '.out'  

> toolshed show

[Repeated 1 time(s)]Downloading bundle SEQCROW-1.8.18-py3-none-any.whl  
Installed SEQCROW (1.8.18)  

> open C:/Users/User1/Downloads/MeBiH_mon.out

Opened MeBiH_mon.out as an ORCA output file  

> ui tool show "UV/Vis Spectrum"

[Repeated 1 time(s)]frequency jobs must be given if you are not weighting
based on electronic energy  

> open C:/Users/User1/Downloads/MeBiH.out

Opened MeBiH.out as an ORCA output file  

> close session

> open C:\Users\User1\Downloads\MeBiH.out format out

Opened MeBiH.out as an ORCA output file  

> ui tool show "UV/Vis Spectrum"

> close session

> open C:\Users\User1\Downloads\MeBiH_mon.out format out

Opened MeBiH_mon.out as an ORCA output file  

> ui tool show "UV/Vis Spectrum"

> close session

> open C:/Users/User1/Downloads/Bi_SOC.out

Summary of feedback from opening C:/Users/User1/Downloads/Bi_SOC.out  
---  
error | unable to open Bi_SOC.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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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:\Program Files\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:\Program Files\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:\Program Files\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Program Files\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:\Program Files\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Program Files\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:\Program Files\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py", line 526, in collated_open  
return remember_data_format()  
^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Program Files\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\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\\__init__.py", line 596, in open  
return open_aarontools(  
^^^^^^^^^^^^^^^^  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 46, in open_aarontools  
raise e  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 33, in open_aarontools  
fr = FileReader(  
^^^^^^^^^^^  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 1630, in __init__  
self.read_orca_out(f, get_all, just_geom, log=None)  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3189, in read_orca_out  
raise e  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3000, in read_orca_out  
re_y = float(line[71:78])  
^^^^^^^^^^^^^^^^^^  
ValueError: could not convert string to float: '( -0.0'  
  
ValueError: could not convert string to float: '( -0.0'  
  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3000, in read_orca_out  
re_y = float(line[71:78])  
^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  

> open C:/Users/User1/Downloads/Bi_SOC.out

Summary of feedback from opening C:/Users/User1/Downloads/Bi_SOC.out  
---  
error | unable to open Bi_SOC.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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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:\Program Files\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:\Program Files\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:\Program Files\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Program Files\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:\Program Files\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Program Files\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:\Program Files\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py", line 526, in collated_open  
return remember_data_format()  
^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Program Files\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\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\\__init__.py", line 596, in open  
return open_aarontools(  
^^^^^^^^^^^^^^^^  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 46, in open_aarontools  
raise e  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 33, in open_aarontools  
fr = FileReader(  
^^^^^^^^^^^  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 1630, in __init__  
self.read_orca_out(f, get_all, just_geom, log=None)  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3189, in read_orca_out  
raise e  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3000, in read_orca_out  
re_y = float(line[71:78])  
^^^^^^^^^^^^^^^^^^  
ValueError: could not convert string to float: '( -0.0'  
  
ValueError: could not convert string to float: '( -0.0'  
  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3000, in read_orca_out  
re_y = float(line[71:78])  
^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  

> open C:/Users/User1/Downloads/Sb_SOC.out

Opened Sb_SOC.out as an ORCA output file  

> ui tool show "UV/Vis Spectrum"

> close session

> open C:/Users/User1/Downloads/Bi_SOC.out

Summary of feedback from opening C:/Users/User1/Downloads/Bi_SOC.out  
---  
error | unable to open Bi_SOC.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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
[deleted to fit within ticket size limits]

  
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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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 = Bi_SOC_C6H6.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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 = Bi_SOC_C6H6.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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_psi4_out  
error while parsing Psi4 output  
WARNING AaronTools.fileIO.FileReader.read_psi4_out  
last line read: * O R C A *  
  
WARNING AaronTools.fileIO.FileReader.read_psi4_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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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 = Bi_SOC_C6H6.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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 = Bi_SOC_C6H6.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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_psi4_out  
error while parsing Psi4 output  
WARNING AaronTools.fileIO.FileReader.read_psi4_out  
last line read: * O R C A *  
  
WARNING AaronTools.fileIO.FileReader.read_psi4_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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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 = Bi_SOC_C6H6.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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 = Bi_SOC_C6H6.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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_psi4_out  
error while parsing Psi4 output  
WARNING AaronTools.fileIO.FileReader.read_psi4_out  
last line read: * O R C A *  
  
WARNING AaronTools.fileIO.FileReader.read_psi4_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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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 = Bi_SOC_C6H6.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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 = Bi_SOC_C6H6.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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_psi4_out  
error while parsing Psi4 output  
WARNING AaronTools.fileIO.FileReader.read_psi4_out  
last line read: * O R C A *  
  
WARNING AaronTools.fileIO.FileReader.read_psi4_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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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 = Bi_SOC_C6H6.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1545.55 ) ( 0.00 ,  
-3140.22 ) ( -0.00 , -0.05 )  
  
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 = Bi_SOC.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(THF) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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 = Bi_SOC_C6H6.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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 = Bi_SOC_C6H6.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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_psi4_out  
error while parsing Psi4 output  
WARNING AaronTools.fileIO.FileReader.read_psi4_out  
last line read: * O R C A *  
  
WARNING AaronTools.fileIO.FileReader.read_psi4_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: 1 0 ( 0.00 , -1547.07 ) ( 0.00 ,  
-3165.91 ) ( -0.00 , -0.08 )  
  
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 = Bi_SOC_C6H6.inp  
| 1> !PBE0 ZORA ZORA-DEF2-TZVP SARC/J CPCM(benzene) RI-SOMF(1X)  
| 2>  
| 3> %TDDFT NROOTS 25  
| 4> DOSOC TRUE  
| 5> TDA FALSE  
| 6> END  
| 7>  
| 8> %BASIS NEWGTO Bi "SARC-ZORA-TZVP" END  
| 9> END  
| 10>  
| 11> %maxcore 2000  
| 12>  
| 13> %pal  
| 14> nprocs 12  
| 15> end  
| 16>  
| 17> * xyz 0 1  
| 18> 83 2.087667 -0.000006 0.240438  
| 19> 7 -0.722927 -1.283564 -0.590160  
| 20> 7 0.780328 -2.841111 -0.865204  
| 21> 7 -0.722946 1.283803 -0.589769  
| 22> 7 0.780342 2.841352 -0.864592  
| 23> 6 0.591892 -1.549430 -0.473449  
| 24> 6 -1.368830 -2.404456 -1.056748  
| 25> 1 -2.442504 -2.422303 -1.213077  
| 26> 6 -0.441020 -3.379910 -1.230352  
| 27> 1 -0.562202 -4.401319 -1.569019  
| 28> 6 2.079684 -3.548714 -0.969445  
| 29> 6 2.827188 -3.432702 0.358577  
| 30> 1 3.152953 -2.404579 0.569640  
| 31> 1 2.197191 -3.772086 1.193434  
| 32> 1 3.735026 -4.052325 0.327173  
| 33> 6 2.880588 -2.941690 -2.121368  
| 34> 1 2.340868 -3.071433 -3.071403  
| 35> 1 3.044465 -1.864918 -1.959166  
| 36> 1 3.859185 -3.437304 -2.205090  
| 37> 6 1.833016 -5.030163 -1.247417  
| 38> 1 1.229672 -5.499777 -0.456228  
| 39> 1 1.341645 -5.192451 -2.217409  
| 40> 1 2.803010 -5.545025 -1.282487  
| 41> 6 0.591897 1.549559 -0.473190  
| 42> 6 -1.368876 2.404872 -1.055882  
| 43> 1 -2.442571 2.422814 -1.212066  
| 44> 6 -0.441043 3.380333 -1.229347  
| 45> 1 -0.562226 4.401842 -1.567709  
| 46> 6 2.079725 3.548932 -0.968696  
| 47> 6 2.827026 3.432959 0.359443  
| 48> 1 2.197012 3.772739 1.194130  
| 49> 1 3.152358 2.404767 0.570836  
| 50> 1 3.735079 4.052266 0.328044  
| 51> 6 2.880767 2.941894 -2.120510  
| 52> 1 3.044676 1.865128 -1.958307  
| 53> 1 2.341144 3.071607 -3.070602  
| 54> 1 3.859354 3.437545 -2.204129  
| 55> 6 1.833137 5.030376 -1.246780  
| 56> 1 1.341794 5.192600 -2.216798  
| 57> 1 1.229808 5.500099 -0.455645  
| 58> 1 2.803162 5.545180 -1.281858  
| 59> 6 -1.425573 -0.000240 1.564746  
| 60> 6 -1.454734 -1.191981 2.300664  
| 61> 1 -1.438611 -2.150559 1.772074  
| 62> 6 -1.498438 -1.196708 3.693008  
| 63> 1 -1.517218 -2.149726 4.231254  
| 64> 6 -1.516109 -0.000716 4.418659  
| 65> 6 -1.498565 1.195518 3.693405  
| 66> 1 -1.517446 2.148364 4.231954  
| 67> 6 -1.454858 1.191261 2.301058  
| 68> 1 -1.438835 2.150023 1.772805  
| 69> 6 -1.521565 -0.000961 5.920459  
| 70> 1 -0.493824 -0.000693 6.322221  
| 71> 1 -2.027515 0.889255 6.323092  
| 72> 1 -2.026951 -0.891632 6.322796  
| 73> 6 -2.978046 0.000118 -0.646992  
| 74> 6 -3.210226 0.000387 -2.035249  
| 75> 1 -2.355365 0.000545 -2.720246  
| 76> 6 -4.494468 0.000420 -2.568700  
| 77> 1 -4.631459 0.000599 -3.654844  
| 78> 6 -5.620878 0.000200 -1.732934  
| 79> 6 -5.402668 -0.000076 -0.353731  
| 80> 1 -6.262348 -0.000294 0.323388  
| 81> 6 -4.109548 -0.000107 0.174887  
| 82> 1 -3.976434 -0.000333 1.260187  
| 83> 6 -7.006606 0.000463 -2.311382  
| 84> 1 -7.177030 0.886959 -2.943501  
| 85> 1 -7.175919 -0.883630 -2.947122  
| 86> 1 -7.772077 -0.001572 -1.522490  
| 87> 5 -1.469006 0.000019 -0.051702  
| 88> *  
| 89>  
  
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:\Program Files\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:\Program Files\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:\Program Files\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Program Files\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:\Program Files\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Program Files\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:\Program Files\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py", line 526, in collated_open  
return remember_data_format()  
^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Program Files\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\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\\__init__.py", line 596, in open  
return open_aarontools(  
^^^^^^^^^^^^^^^^  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 46, in open_aarontools  
raise e  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 33, in open_aarontools  
fr = FileReader(  
^^^^^^^^^^^  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 1630, in __init__  
self.read_orca_out(f, get_all, just_geom, log=None)  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3189, in read_orca_out  
raise e  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3000, in read_orca_out  
re_y = float(line[71:78])  
^^^^^^^^^^^^^^^^^^  
ValueError: could not convert string to float: '( -0.0'  
  
ValueError: could not convert string to float: '( -0.0'  
  
File "C:\Users\User1\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3000, in read_orca_out  
re_y = float(line[71:78])  
^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  




OpenGL version: 3.3.13596 Core Profile Forward-Compatible Context 20.10.18.08 27.20.11018.8002
OpenGL renderer: AMD Radeon(TM) RX Vega 11 Processor Graphics
OpenGL vendor: ATI Technologies Inc.

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

Manufacturer: HP
Model: HP EliteDesk 705 G4 MT
OS: Microsoft Windows 10 Pro (Build 19045)
Memory: 16,036,085,760
MaxProcessMemory: 137,438,953,344
CPU: 8 AMD Ryzen 5 PRO 2400G with Radeon Vega Graphics
OSLanguage: en-GB

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: 1.8.18
    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

[Tony Schaefer]

This is the same error as #16790, and should be fixed in the latest version
of seqcrow

On Wed, Apr 9, 2025 at 11:00 AM ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
wrote:

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