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#17495 assigned defect

Read ORCA output: first arg of complex() is None

Reported by:	chimerax-bug-report@…	Owned by:	Tony Schaefer
Priority:	normal	Milestone:
Component:	Third Party	Version:
Keywords:		Cc:
Blocked By:		Blocking:
Notify when closed:		Platform:	all
Project:	ChimeraX

Description (last modified by pett)

The following bug report has been submitted:
Platform:        Windows-10-10.0.22631
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  
  
UCSF ChimeraX version: 1.9 (2024-12-11)  
© 2016-2024 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> ui tool show "Add to Personal Library"

> ui tool show "File Info"

> open C:/Users/12/Desktop/14544708.out

Summary of feedback from opening C:/Users/12/Desktop/14544708.out  
---  
error | unable to open 14544708.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:  
\--------------------------------------------------------------------------------  
  
  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT 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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
  
127 messages similar to the above omitted  
  
Traceback (most recent call last):  
File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\ui\gui.py", line 731, in
dropEvent  
_open_dropped_file(self.session, p)  
File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\ui\gui.py", line 2117, in
_open_dropped_file  
run(session, 'open %s' % FileNameArg.unparse(path))  
File "E:\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 "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\cli.py",
line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "E:\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 "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\cli.py",
line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "E:\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 "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
line 526, in collated_open  
return remember_data_format()  
^^^^^^^^^^^^^^^^^^^^^^  
File "E:\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\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\\__init__.py", line 596, in open  
return open_aarontools(  
^^^^^^^^^^^^^^^^  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 46, in open_aarontools  
raise e  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 33, in open_aarontools  
fr = FileReader(  
^^^^^^^^^^^  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 1632, in __init__  
self.read_orca_out(f, get_all, just_geom, log=None)  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3222, in read_orca_out  
raise e  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3032, in read_orca_out  
soc_z.append(complex(re_z, im_z))  
^^^^^^^^^^^^^^^^^^^  
TypeError: complex() first argument must be a string or a number, not
'NoneType'  
  
TypeError: complex() first argument must be a string or a number, not
'NoneType'  
  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3032, in read_orca_out  
soc_z.append(complex(re_z, im_z))  
^^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  

> open C:/Users/12/Desktop/S.out

Summary of feedback from opening C:/Users/12/Desktop/S.out  
---  
error | unable to open S.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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 230000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 24 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.64409500 4.31967000 0.47598700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.88006300 3.66435400 0.31572700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.91705300 2.29386800 0.06506300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.69069100 1.60259600 -0.02634400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.42531800 2.18581300 0.08936900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.45737000 3.57015100 0.36026900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.96753200 1.30283700 -0.14268100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.30955600 0.06783600 -0.33624500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.93184300 0.25723600 -0.26083200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.36247800 1.33320100 -0.18527700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 6.09374300 0.15731200 -0.42307300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.39015300 -1.04960500 -0.61101800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.99388300 -1.12086700 -0.56238500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.95279800 -0.71432400 -0.39652900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.32317300 -2.05141500 -0.64944600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.28775000 -2.97355000 -0.84934100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.04713500 -2.62353800 -0.73129800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.40323200 -1.30278400 -0.40318500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.40535300 -0.29009800 -0.28388400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.55478200 5.83184700 0.77225400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.63429500 0.14147500 -0.48630500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.18484100 -0.81274900 0.60032900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 8.08751900 -0.35258800 -1.88084900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.24369400 1.53634100 -0.24954900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.94211500 6.49684300 0.85572200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.83672700 6.05313300 2.12483300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.75745200 6.53455000 -0.35236100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.76703000 1.20971400 -0.10601300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.73864100 -0.93134000 -0.22992400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.91673100 -1.72137200 -0.14115800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.03918500 -0.85873000 -0.14440200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.53452700 0.50156700 -0.18992200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.12777300 0.40937000 -0.20496000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.12531800 1.75829900 -0.20162400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.32773200 2.92206900 -0.22179400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -2.93472700 2.77288000 -0.20487900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.27686400 1.51994600 -0.18055300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.10754500 -3.09581600 0.02148300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.41155700 -3.57900500 0.11093100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.54907000 -2.74784700 0.05980000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.33569700 -1.37145000 -0.05627500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.01719300 4.30085100 -0.25431400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -5.89419000 4.40912300 -1.52446000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -5.90947700 4.46193300 0.99949800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.00789400 5.46482500 -0.27240000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.95413800 -3.37105400 0.15258800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.09302800 -4.14329100 1.48610200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.16178600 -4.34816800 -1.02887900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.06798200 -2.30852100 0.09733400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.04684700 -2.65826800 -0.78634600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.33071900 -3.62300600 0.76076000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.04272600 -1.73948800 -0.83784000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 4.10203900 -5.33735500 -0.27421900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.50903000 -6.63656700 1.81428700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.95621500 -5.63840900 4.02143900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.99892500 -3.34763200 4.14052900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.59819800 -2.06290200 2.07133700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 230000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 24 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.64409500 4.31967000 0.47598700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.88006300 3.66435400 0.31572700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.91705300 2.29386800 0.06506300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.69069100 1.60259600 -0.02634400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.42531800 2.18581300 0.08936900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.45737000 3.57015100 0.36026900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.96753200 1.30283700 -0.14268100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.30955600 0.06783600 -0.33624500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.93184300 0.25723600 -0.26083200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.36247800 1.33320100 -0.18527700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 6.09374300 0.15731200 -0.42307300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.39015300 -1.04960500 -0.61101800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.99388300 -1.12086700 -0.56238500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.95279800 -0.71432400 -0.39652900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.32317300 -2.05141500 -0.64944600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.28775000 -2.97355000 -0.84934100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.04713500 -2.62353800 -0.73129800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.40323200 -1.30278400 -0.40318500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.40535300 -0.29009800 -0.28388400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.55478200 5.83184700 0.77225400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.63429500 0.14147500 -0.48630500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.18484100 -0.81274900 0.60032900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 8.08751900 -0.35258800 -1.88084900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.24369400 1.53634100 -0.24954900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.94211500 6.49684300 0.85572200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.83672700 6.05313300 2.12483300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.75745200 6.53455000 -0.35236100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.76703000 1.20971400 -0.10601300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.73864100 -0.93134000 -0.22992400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.91673100 -1.72137200 -0.14115800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.03918500 -0.85873000 -0.14440200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.53452700 0.50156700 -0.18992200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.12777300 0.40937000 -0.20496000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.12531800 1.75829900 -0.20162400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.32773200 2.92206900 -0.22179400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -2.93472700 2.77288000 -0.20487900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.27686400 1.51994600 -0.18055300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.10754500 -3.09581600 0.02148300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.41155700 -3.57900500 0.11093100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.54907000 -2.74784700 0.05980000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.33569700 -1.37145000 -0.05627500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.01719300 4.30085100 -0.25431400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -5.89419000 4.40912300 -1.52446000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -5.90947700 4.46193300 0.99949800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.00789400 5.46482500 -0.27240000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.95413800 -3.37105400 0.15258800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.09302800 -4.14329100 1.48610200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.16178600 -4.34816800 -1.02887900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.06798200 -2.30852100 0.09733400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.04684700 -2.65826800 -0.78634600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.33071900 -3.62300600 0.76076000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.04272600 -1.73948800 -0.83784000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 4.10203900 -5.33735500 -0.27421900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.50903000 -6.63656700 1.81428700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.95621500 -5.63840900 4.02143900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.99892500 -3.34763200 4.14052900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.59819800 -2.06290200 2.07133700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
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:  
\--------------------------------------------------------------------------------  
  
  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 230000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 24 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.64409500 4.31967000 0.47598700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.88006300 3.66435400 0.31572700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.91705300 2.29386800 0.06506300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.69069100 1.60259600 -0.02634400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.42531800 2.18581300 0.08936900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.45737000 3.57015100 0.36026900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.96753200 1.30283700 -0.14268100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.30955600 0.06783600 -0.33624500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.93184300 0.25723600 -0.26083200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.36247800 1.33320100 -0.18527700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 6.09374300 0.15731200 -0.42307300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.39015300 -1.04960500 -0.61101800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.99388300 -1.12086700 -0.56238500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.95279800 -0.71432400 -0.39652900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.32317300 -2.05141500 -0.64944600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.28775000 -2.97355000 -0.84934100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.04713500 -2.62353800 -0.73129800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.40323200 -1.30278400 -0.40318500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.40535300 -0.29009800 -0.28388400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.55478200 5.83184700 0.77225400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.63429500 0.14147500 -0.48630500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.18484100 -0.81274900 0.60032900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 8.08751900 -0.35258800 -1.88084900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.24369400 1.53634100 -0.24954900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.94211500 6.49684300 0.85572200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.83672700 6.05313300 2.12483300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.75745200 6.53455000 -0.35236100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.76703000 1.20971400 -0.10601300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.73864100 -0.93134000 -0.22992400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.91673100 -1.72137200 -0.14115800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.03918500 -0.85873000 -0.14440200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.53452700 0.50156700 -0.18992200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.12777300 0.40937000 -0.20496000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.12531800 1.75829900 -0.20162400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.32773200 2.92206900 -0.22179400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -2.93472700 2.77288000 -0.20487900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.27686400 1.51994600 -0.18055300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.10754500 -3.09581600 0.02148300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.41155700 -3.57900500 0.11093100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.54907000 -2.74784700 0.05980000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.33569700 -1.37145000 -0.05627500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.01719300 4.30085100 -0.25431400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -5.89419000 4.40912300 -1.52446000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -5.90947700 4.46193300 0.99949800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.00789400 5.46482500 -0.27240000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.95413800 -3.37105400 0.15258800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.09302800 -4.14329100 1.48610200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.16178600 -4.34816800 -1.02887900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.06798200 -2.30852100 0.09733400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.04684700 -2.65826800 -0.78634600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.33071900 -3.62300600 0.76076000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.04272600 -1.73948800 -0.83784000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 4.10203900 -5.33735500 -0.27421900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.50903000 -6.63656700 1.81428700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.95621500 -5.63840900 4.02143900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.99892500 -3.34763200 4.14052900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.59819800 -2.06290200 2.07133700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 230000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 24 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.64409500 4.31967000 0.47598700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.88006300 3.66435400 0.31572700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.91705300 2.29386800 0.06506300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.69069100 1.60259600 -0.02634400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.42531800 2.18581300 0.08936900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.45737000 3.57015100 0.36026900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.96753200 1.30283700 -0.14268100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.30955600 0.06783600 -0.33624500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.93184300 0.25723600 -0.26083200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.36247800 1.33320100 -0.18527700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 6.09374300 0.15731200 -0.42307300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.39015300 -1.04960500 -0.61101800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.99388300 -1.12086700 -0.56238500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.95279800 -0.71432400 -0.39652900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.32317300 -2.05141500 -0.64944600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.28775000 -2.97355000 -0.84934100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.04713500 -2.62353800 -0.73129800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.40323200 -1.30278400 -0.40318500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.40535300 -0.29009800 -0.28388400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.55478200 5.83184700 0.77225400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.63429500 0.14147500 -0.48630500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.18484100 -0.81274900 0.60032900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 8.08751900 -0.35258800 -1.88084900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.24369400 1.53634100 -0.24954900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.94211500 6.49684300 0.85572200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.83672700 6.05313300 2.12483300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.75745200 6.53455000 -0.35236100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.76703000 1.20971400 -0.10601300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.73864100 -0.93134000 -0.22992400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.91673100 -1.72137200 -0.14115800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.03918500 -0.85873000 -0.14440200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.53452700 0.50156700 -0.18992200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.12777300 0.40937000 -0.20496000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.12531800 1.75829900 -0.20162400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.32773200 2.92206900 -0.22179400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -2.93472700 2.77288000 -0.20487900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.27686400 1.51994600 -0.18055300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.10754500 -3.09581600 0.02148300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.41155700 -3.57900500 0.11093100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.54907000 -2.74784700 0.05980000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.33569700 -1.37145000 -0.05627500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.01719300 4.30085100 -0.25431400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -5.89419000 4.40912300 -1.52446000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -5.90947700 4.46193300 0.99949800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.00789400 5.46482500 -0.27240000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.95413800 -3.37105400 0.15258800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.09302800 -4.14329100 1.48610200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.16178600 -4.34816800 -1.02887900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.06798200 -2.30852100 0.09733400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.04684700 -2.65826800 -0.78634600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.33071900 -3.62300600 0.76076000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.04272600 -1.73948800 -0.83784000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 4.10203900 -5.33735500 -0.27421900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.50903000 -6.63656700 1.81428700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.95621500 -5.63840900 4.02143900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.99892500 -3.34763200 4.14052900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.59819800 -2.06290200 2.07133700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT 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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 230000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 24 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.64409500 4.31967000 0.47598700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.88006300 3.66435400 0.31572700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.91705300 2.29386800 0.06506300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.69069100 1.60259600 -0.02634400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.42531800 2.18581300 0.08936900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.45737000 3.57015100 0.36026900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.96753200 1.30283700 -0.14268100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.30955600 0.06783600 -0.33624500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.93184300 0.25723600 -0.26083200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.36247800 1.33320100 -0.18527700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 6.09374300 0.15731200 -0.42307300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.39015300 -1.04960500 -0.61101800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.99388300 -1.12086700 -0.56238500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.95279800 -0.71432400 -0.39652900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.32317300 -2.05141500 -0.64944600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.28775000 -2.97355000 -0.84934100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.04713500 -2.62353800 -0.73129800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.40323200 -1.30278400 -0.40318500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.40535300 -0.29009800 -0.28388400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.55478200 5.83184700 0.77225400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.63429500 0.14147500 -0.48630500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.18484100 -0.81274900 0.60032900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 8.08751900 -0.35258800 -1.88084900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.24369400 1.53634100 -0.24954900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.94211500 6.49684300 0.85572200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.83672700 6.05313300 2.12483300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.75745200 6.53455000 -0.35236100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.76703000 1.20971400 -0.10601300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.73864100 -0.93134000 -0.22992400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.91673100 -1.72137200 -0.14115800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.03918500 -0.85873000 -0.14440200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.53452700 0.50156700 -0.18992200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.12777300 0.40937000 -0.20496000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.12531800 1.75829900 -0.20162400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.32773200 2.92206900 -0.22179400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -2.93472700 2.77288000 -0.20487900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.27686400 1.51994600 -0.18055300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.10754500 -3.09581600 0.02148300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.41155700 -3.57900500 0.11093100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.54907000 -2.74784700 0.05980000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.33569700 -1.37145000 -0.05627500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.01719300 4.30085100 -0.25431400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -5.89419000 4.40912300 -1.52446000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -5.90947700 4.46193300 0.99949800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.00789400 5.46482500 -0.27240000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.95413800 -3.37105400 0.15258800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.09302800 -4.14329100 1.48610200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.16178600 -4.34816800 -1.02887900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.06798200 -2.30852100 0.09733400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.04684700 -2.65826800 -0.78634600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.33071900 -3.62300600 0.76076000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.04272600 -1.73948800 -0.83784000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 4.10203900 -5.33735500 -0.27421900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.50903000 -6.63656700 1.81428700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.95621500 -5.63840900 4.02143900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.99892500 -3.34763200 4.14052900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.59819800 -2.06290200 2.07133700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
  
127 messages similar to the above omitted  
  
Traceback (most recent call last):  
File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\ui\gui.py", line 731, in
dropEvent  
_open_dropped_file(self.session, p)  
File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\ui\gui.py", line 2117, in
_open_dropped_file  
run(session, 'open %s' % FileNameArg.unparse(path))  
File "E:\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 "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\cli.py",
line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "E:\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 "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\cli.py",
line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "E:\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 "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
line 526, in collated_open  
return remember_data_format()  
^^^^^^^^^^^^^^^^^^^^^^  
File "E:\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\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\\__init__.py", line 596, in open  
return open_aarontools(  
^^^^^^^^^^^^^^^^  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 46, in open_aarontools  
raise e  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 33, in open_aarontools  
fr = FileReader(  
^^^^^^^^^^^  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 1632, in __init__  
self.read_orca_out(f, get_all, just_geom, log=None)  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3222, in read_orca_out  
raise e  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3032, in read_orca_out  
soc_z.append(complex(re_z, im_z))  
^^^^^^^^^^^^^^^^^^^  
TypeError: complex() first argument must be a string or a number, not
'NoneType'  
  
TypeError: complex() first argument must be a string or a number, not
'NoneType'  
  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3032, in read_orca_out  
soc_z.append(complex(re_z, im_z))  
^^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  

> open C:/Users/12/Desktop/Se.out

Summary of feedback from opening C:/Users/12/Desktop/Se.out  
---  
error | unable to open Se.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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 230000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 24 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.64409500 4.31967000 0.47598700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.88006300 3.66435400 0.31572700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.91705300 2.29386800 0.06506300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.69069100 1.60259600 -0.02634400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.42531800 2.18581300 0.08936900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.45737000 3.57015100 0.36026900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.96753200 1.30283700 -0.14268100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.30955600 0.06783600 -0.33624500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.93184300 0.25723600 -0.26083200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.36247800 1.33320100 -0.18527700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 6.09374300 0.15731200 -0.42307300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.39015300 -1.04960500 -0.61101800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.99388300 -1.12086700 -0.56238500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.95279800 -0.71432400 -0.39652900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.32317300 -2.05141500 -0.64944600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.28775000 -2.97355000 -0.84934100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.04713500 -2.62353800 -0.73129800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.40323200 -1.30278400 -0.40318500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.40535300 -0.29009800 -0.28388400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.55478200 5.83184700 0.77225400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.63429500 0.14147500 -0.48630500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.18484100 -0.81274900 0.60032900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 8.08751900 -0.35258800 -1.88084900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.24369400 1.53634100 -0.24954900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.94211500 6.49684300 0.85572200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.83672700 6.05313300 2.12483300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.75745200 6.53455000 -0.35236100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.76703000 1.20971400 -0.10601300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.73864100 -0.93134000 -0.22992400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.91673100 -1.72137200 -0.14115800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.03918500 -0.85873000 -0.14440200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.53452700 0.50156700 -0.18992200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.12777300 0.40937000 -0.20496000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.12531800 1.75829900 -0.20162400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.32773200 2.92206900 -0.22179400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -2.93472700 2.77288000 -0.20487900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.27686400 1.51994600 -0.18055300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.10754500 -3.09581600 0.02148300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.41155700 -3.57900500 0.11093100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.54907000 -2.74784700 0.05980000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.33569700 -1.37145000 -0.05627500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.01719300 4.30085100 -0.25431400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -5.89419000 4.40912300 -1.52446000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -5.90947700 4.46193300 0.99949800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.00789400 5.46482500 -0.27240000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.95413800 -3.37105400 0.15258800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.09302800 -4.14329100 1.48610200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.16178600 -4.34816800 -1.02887900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.06798200 -2.30852100 0.09733400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.04684700 -2.65826800 -0.78634600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.33071900 -3.62300600 0.76076000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.04272600 -1.73948800 -0.83784000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 4.10203900 -5.33735500 -0.27421900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.50903000 -6.63656700 1.81428700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.95621500 -5.63840900 4.02143900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.99892500 -3.34763200 4.14052900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.59819800 -2.06290200 2.07133700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 230000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 24 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.64409500 4.31967000 0.47598700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.88006300 3.66435400 0.31572700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.91705300 2.29386800 0.06506300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.69069100 1.60259600 -0.02634400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.42531800 2.18581300 0.08936900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.45737000 3.57015100 0.36026900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.96753200 1.30283700 -0.14268100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.30955600 0.06783600 -0.33624500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.93184300 0.25723600 -0.26083200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.36247800 1.33320100 -0.18527700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 6.09374300 0.15731200 -0.42307300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.39015300 -1.04960500 -0.61101800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.99388300 -1.12086700 -0.56238500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.95279800 -0.71432400 -0.39652900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.32317300 -2.05141500 -0.64944600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.28775000 -2.97355000 -0.84934100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.04713500 -2.62353800 -0.73129800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.40323200 -1.30278400 -0.40318500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.40535300 -0.29009800 -0.28388400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.55478200 5.83184700 0.77225400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.63429500 0.14147500 -0.48630500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.18484100 -0.81274900 0.60032900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 8.08751900 -0.35258800 -1.88084900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.24369400 1.53634100 -0.24954900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.94211500 6.49684300 0.85572200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.83672700 6.05313300 2.12483300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.75745200 6.53455000 -0.35236100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.76703000 1.20971400 -0.10601300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.73864100 -0.93134000 -0.22992400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.91673100 -1.72137200 -0.14115800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.03918500 -0.85873000 -0.14440200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.53452700 0.50156700 -0.18992200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.12777300 0.40937000 -0.20496000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.12531800 1.75829900 -0.20162400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.32773200 2.92206900 -0.22179400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -2.93472700 2.77288000 -0.20487900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.27686400 1.51994600 -0.18055300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.10754500 -3.09581600 0.02148300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.41155700 -3.57900500 0.11093100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.54907000 -2.74784700 0.05980000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.33569700 -1.37145000 -0.05627500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.01719300 4.30085100 -0.25431400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -5.89419000 4.40912300 -1.52446000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -5.90947700 4.46193300 0.99949800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.00789400 5.46482500 -0.27240000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.95413800 -3.37105400 0.15258800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.09302800 -4.14329100 1.48610200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.16178600 -4.34816800 -1.02887900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.06798200 -2.30852100 0.09733400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.04684700 -2.65826800 -0.78634600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.33071900 -3.62300600 0.76076000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
[deleted to fit within ticket limits]

WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.04272600 -1.73948800 -0.83784000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 4.10203900 -5.33735500 -0.27421900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.50903000 -6.63656700 1.81428700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.95621500 -5.63840900 4.02143900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.99892500 -3.34763200 4.14052900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.59819800 -2.06290200 2.07133700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_qchem_out  
error while parsing Q-Chem output  
WARNING AaronTools.fileIO.FileReader.read_qchem_out  
last line read: * O R C A *  
  
WARNING AaronTools.fileIO.FileReader.read_qchem_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 230000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 24 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.64409500 4.31967000 0.47598700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.88006300 3.66435400 0.31572700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.91705300 2.29386800 0.06506300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.69069100 1.60259600 -0.02634400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.42531800 2.18581300 0.08936900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.45737000 3.57015100 0.36026900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.96753200 1.30283700 -0.14268100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.30955600 0.06783600 -0.33624500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.93184300 0.25723600 -0.26083200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.36247800 1.33320100 -0.18527700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 6.09374300 0.15731200 -0.42307300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.39015300 -1.04960500 -0.61101800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.99388300 -1.12086700 -0.56238500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.95279800 -0.71432400 -0.39652900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.32317300 -2.05141500 -0.64944600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.28775000 -2.97355000 -0.84934100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.04713500 -2.62353800 -0.73129800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.40323200 -1.30278400 -0.40318500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.40535300 -0.29009800 -0.28388400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.55478200 5.83184700 0.77225400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.63429500 0.14147500 -0.48630500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.18484100 -0.81274900 0.60032900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 8.08751900 -0.35258800 -1.88084900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.24369400 1.53634100 -0.24954900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.94211500 6.49684300 0.85572200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.83672700 6.05313300 2.12483300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.75745200 6.53455000 -0.35236100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.76703000 1.20971400 -0.10601300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.73864100 -0.93134000 -0.22992400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.91673100 -1.72137200 -0.14115800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.03918500 -0.85873000 -0.14440200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.53452700 0.50156700 -0.18992200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.12777300 0.40937000 -0.20496000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.12531800 1.75829900 -0.20162400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.32773200 2.92206900 -0.22179400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -2.93472700 2.77288000 -0.20487900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.27686400 1.51994600 -0.18055300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.10754500 -3.09581600 0.02148300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.41155700 -3.57900500 0.11093100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.54907000 -2.74784700 0.05980000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.33569700 -1.37145000 -0.05627500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.01719300 4.30085100 -0.25431400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -5.89419000 4.40912300 -1.52446000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -5.90947700 4.46193300 0.99949800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.00789400 5.46482500 -0.27240000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.95413800 -3.37105400 0.15258800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.09302800 -4.14329100 1.48610200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.16178600 -4.34816800 -1.02887900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.06798200 -2.30852100 0.09733400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.04684700 -2.65826800 -0.78634600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.33071900 -3.62300600 0.76076000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.04272600 -1.73948800 -0.83784000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 4.10203900 -5.33735500 -0.27421900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.50903000 -6.63656700 1.81428700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.95621500 -5.63840900 4.02143900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.99892500 -3.34763200 4.14052900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.59819800 -2.06290200 2.07133700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
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, opt_steps,  
scf_energy, n_alpha, n_beta  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT 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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 230000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 24 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.64409500 4.31967000 0.47598700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.88006300 3.66435400 0.31572700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.91705300 2.29386800 0.06506300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.69069100 1.60259600 -0.02634400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.42531800 2.18581300 0.08936900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.45737000 3.57015100 0.36026900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.96753200 1.30283700 -0.14268100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.30955600 0.06783600 -0.33624500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.93184300 0.25723600 -0.26083200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.36247800 1.33320100 -0.18527700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 6.09374300 0.15731200 -0.42307300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.39015300 -1.04960500 -0.61101800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.99388300 -1.12086700 -0.56238500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.95279800 -0.71432400 -0.39652900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.32317300 -2.05141500 -0.64944600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.28775000 -2.97355000 -0.84934100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.04713500 -2.62353800 -0.73129800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.40323200 -1.30278400 -0.40318500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.40535300 -0.29009800 -0.28388400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.55478200 5.83184700 0.77225400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.63429500 0.14147500 -0.48630500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.18484100 -0.81274900 0.60032900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 8.08751900 -0.35258800 -1.88084900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.24369400 1.53634100 -0.24954900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.94211500 6.49684300 0.85572200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.83672700 6.05313300 2.12483300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.75745200 6.53455000 -0.35236100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.76703000 1.20971400 -0.10601300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.73864100 -0.93134000 -0.22992400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.91673100 -1.72137200 -0.14115800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.03918500 -0.85873000 -0.14440200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.53452700 0.50156700 -0.18992200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.12777300 0.40937000 -0.20496000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.12531800 1.75829900 -0.20162400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.32773200 2.92206900 -0.22179400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -2.93472700 2.77288000 -0.20487900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.27686400 1.51994600 -0.18055300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.10754500 -3.09581600 0.02148300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.41155700 -3.57900500 0.11093100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.54907000 -2.74784700 0.05980000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.33569700 -1.37145000 -0.05627500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.01719300 4.30085100 -0.25431400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -5.89419000 4.40912300 -1.52446000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -5.90947700 4.46193300 0.99949800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.00789400 5.46482500 -0.27240000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.95413800 -3.37105400 0.15258800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.09302800 -4.14329100 1.48610200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.16178600 -4.34816800 -1.02887900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.06798200 -2.30852100 0.09733400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.04684700 -2.65826800 -0.78634600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.33071900 -3.62300600 0.76076000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.04272600 -1.73948800 -0.83784000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 4.10203900 -5.33735500 -0.27421900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.50903000 -6.63656700 1.81428700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.95621500 -5.63840900 4.02143900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.99892500 -3.34763200 4.14052900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.59819800 -2.06290200 2.07133700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 230000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 24 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.64409500 4.31967000 0.47598700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.88006300 3.66435400 0.31572700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.91705300 2.29386800 0.06506300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.69069100 1.60259600 -0.02634400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.42531800 2.18581300 0.08936900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.45737000 3.57015100 0.36026900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.96753200 1.30283700 -0.14268100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.30955600 0.06783600 -0.33624500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.93184300 0.25723600 -0.26083200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.36247800 1.33320100 -0.18527700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 6.09374300 0.15731200 -0.42307300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.39015300 -1.04960500 -0.61101800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.99388300 -1.12086700 -0.56238500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.95279800 -0.71432400 -0.39652900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.32317300 -2.05141500 -0.64944600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.28775000 -2.97355000 -0.84934100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.04713500 -2.62353800 -0.73129800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.40323200 -1.30278400 -0.40318500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.40535300 -0.29009800 -0.28388400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.55478200 5.83184700 0.77225400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.63429500 0.14147500 -0.48630500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.18484100 -0.81274900 0.60032900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 8.08751900 -0.35258800 -1.88084900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.24369400 1.53634100 -0.24954900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.94211500 6.49684300 0.85572200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.83672700 6.05313300 2.12483300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.75745200 6.53455000 -0.35236100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.76703000 1.20971400 -0.10601300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.73864100 -0.93134000 -0.22992400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.91673100 -1.72137200 -0.14115800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.03918500 -0.85873000 -0.14440200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.53452700 0.50156700 -0.18992200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.12777300 0.40937000 -0.20496000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.12531800 1.75829900 -0.20162400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.32773200 2.92206900 -0.22179400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -2.93472700 2.77288000 -0.20487900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.27686400 1.51994600 -0.18055300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.10754500 -3.09581600 0.02148300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.41155700 -3.57900500 0.11093100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.54907000 -2.74784700 0.05980000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.33569700 -1.37145000 -0.05627500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.01719300 4.30085100 -0.25431400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -5.89419000 4.40912300 -1.52446000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -5.90947700 4.46193300 0.99949800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.00789400 5.46482500 -0.27240000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.95413800 -3.37105400 0.15258800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.09302800 -4.14329100 1.48610200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.16178600 -4.34816800 -1.02887900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.06798200 -2.30852100 0.09733400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.04684700 -2.65826800 -0.78634600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.33071900 -3.62300600 0.76076000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.04272600 -1.73948800 -0.83784000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 4.10203900 -5.33735500 -0.27421900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.50903000 -6.63656700 1.81428700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.95621500 -5.63840900 4.02143900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.99892500 -3.34763200 4.14052900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.59819800 -2.06290200 2.07133700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 145000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 12 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.35058200 4.52952000 0.37951100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.60768600 3.91637200 0.21603000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.69445100 2.53509200 0.05234800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.49552000 1.78990100 0.05845800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.20893200 2.32969400 0.15529000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.19283900 3.72876800 0.33881700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.77711900 1.57736500 -0.15307500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.16650900 0.30688700 -0.22195000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.78587100 0.44217000 -0.08916600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.16317900 1.66030500 -0.30881400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 5.92605300 0.50432800 -0.54671600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.26829700 -0.74234000 -0.59972800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.88894000 -0.86453300 -0.41529200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.84058700 -0.56468300 -0.21658400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.26203700 -1.89375100 -0.42602600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.27414000 -2.84527300 -0.70284200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.07555500 -2.53595500 -0.65248700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.48870400 -1.23193300 -0.32268500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.53224600 -0.18378200 -0.16432600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.20651700 6.05098300 0.59578300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.45296400 0.55164500 -0.75451700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.14821800 -0.29776100 0.33596300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 7.79880600 -0.02093500 -2.14970700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.01129000 1.98488900 -0.67362500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.56706600 6.77404500 0.60059000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.52084100 6.31484800 1.95748400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.34752300 6.66026800 -0.53770300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.94897700 1.30499100 -0.01268400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.84099100 -0.90790200 -0.19483600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.99175100 -1.74061100 -0.15034800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.14378500 -0.91886600 -0.17912600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.68732800 0.45889600 -0.19372700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.27798900 0.41806600 -0.16878400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.32404800 1.69274600 -0.20835800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.56957300 2.88485600 -0.19252500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -3.17299400 2.78663000 -0.14105200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.46869300 1.55903100 -0.11372000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.13731800 -3.12293300 -0.00900900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.42516300 -3.65363500 0.03195300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.58998900 -2.86335300 -0.04822100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.42313800 -1.47874600 -0.14013400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.30800800 4.23810900 -0.22491600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -6.15834800 4.33143500 -1.51422800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -6.23509000 4.34937400 1.00894700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.34157100 5.43775700 -0.20425100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.97356700 -3.53847700 -0.01464400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.13187400 -4.33553200 1.30195700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.10121500 -4.50473700 -1.21631900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.12306900 -2.51640000 -0.09629100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.00377400 -2.44864300 -0.35025700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.22864900 -3.03537700 1.38772100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.71732900 -4.32289500 1.62943600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 3.88272100 -4.77262600 2.94044100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.56205300 -3.93991400 4.01275600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.07351300 -2.65252100 3.77514000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 2.90621400 -2.20005600 2.46776500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> Se 3.57296500 -3.90990100 -1.76212700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.51363500 4.51113500 0.21836800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.76511600 4.21923900 0.46392400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.64327200 2.63044100 -0.25940600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.83006700 -1.64968200 -0.79983000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.58938100 -3.84728200 -0.98153400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.79521600 -3.29277500 -0.92205700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.23492300 -0.27943700 0.19690400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.92707900 0.09032400 1.33569200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82694600 -1.34266500 0.30509100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 8.88244700 -0.00005200 -2.31116800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.32556700 0.56756900 -2.94233900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.46617900 -1.05665300 -2.26107700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.09450300 1.96470400 -0.82855200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.82798800 2.44128000 0.30484200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.58144600 2.63486700 -1.44293200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.21872700 6.41368600 1.40342200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.41353800 7.84620000 0.75903000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.09605500 6.65564900 -0.35084100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.11418700 5.90315100 2.78039400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.40735700 7.39175700 2.12532600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.47458700 5.86399700 2.00729400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 0.81221700 6.49264600 -1.51473900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.23746000 7.74110000 -0.39424300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.65638300 6.22683900 -0.56804900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.40889500 1.73494900 -0.23535300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.59309500 3.69859700 -0.13318200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.29359200 -3.78717000 0.10968800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.51871700 -4.72970000 0.13894100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.28184000 -0.81820100 -0.16932400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.90058700 3.52975300 -1.57222500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.69672300 5.28523300 -1.54881500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.52625000 4.26523100 -2.40564700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.65820700 4.29597600 1.93795400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.97973000 3.54830000 1.03293700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.77425900 5.30328500 0.99736500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.72896100 5.45211600 0.70328000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.67298300 5.43806500 -1.07143600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.91319800 6.37097400 -0.22943200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.11455200 -4.81896600 1.33842100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -8.04483800 -3.67640000 2.17176100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.37428900 -5.11859200 1.40008600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.07644200 -5.00429400 -1.20303300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.00853300 -3.96496700 -2.16432200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.32964800 -5.27989100 -1.19745400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.08398300 -3.04029400 -0.07718600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.11109300 -1.82050700 0.74904100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.08475200 -1.93288000 -1.02203000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 3.95930500 -4.95503300 0.77946000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.26217700 -5.77400800 3.12172200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.69117200 -4.29107500 5.03253300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.82239700 -2.00182000 4.60765400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.52441400 -1.19838800 2.29470900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 230000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 24 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.64409500 4.31967000 0.47598700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.88006300 3.66435400 0.31572700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.91705300 2.29386800 0.06506300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.69069100 1.60259600 -0.02634400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.42531800 2.18581300 0.08936900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.45737000 3.57015100 0.36026900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.96753200 1.30283700 -0.14268100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.30955600 0.06783600 -0.33624500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.93184300 0.25723600 -0.26083200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.36247800 1.33320100 -0.18527700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 6.09374300 0.15731200 -0.42307300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.39015300 -1.04960500 -0.61101800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.99388300 -1.12086700 -0.56238500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.95279800 -0.71432400 -0.39652900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.32317300 -2.05141500 -0.64944600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.28775000 -2.97355000 -0.84934100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.04713500 -2.62353800 -0.73129800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.40323200 -1.30278400 -0.40318500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.40535300 -0.29009800 -0.28388400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.55478200 5.83184700 0.77225400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.63429500 0.14147500 -0.48630500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.18484100 -0.81274900 0.60032900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 8.08751900 -0.35258800 -1.88084900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.24369400 1.53634100 -0.24954900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.94211500 6.49684300 0.85572200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.83672700 6.05313300 2.12483300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.75745200 6.53455000 -0.35236100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.76703000 1.20971400 -0.10601300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.73864100 -0.93134000 -0.22992400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.91673100 -1.72137200 -0.14115800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.03918500 -0.85873000 -0.14440200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.53452700 0.50156700 -0.18992200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.12777300 0.40937000 -0.20496000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.12531800 1.75829900 -0.20162400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.32773200 2.92206900 -0.22179400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -2.93472700 2.77288000 -0.20487900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.27686400 1.51994600 -0.18055300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.10754500 -3.09581600 0.02148300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.41155700 -3.57900500 0.11093100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.54907000 -2.74784700 0.05980000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.33569700 -1.37145000 -0.05627500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.01719300 4.30085100 -0.25431400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -5.89419000 4.40912300 -1.52446000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -5.90947700 4.46193300 0.99949800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.00789400 5.46482500 -0.27240000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.95413800 -3.37105400 0.15258800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.09302800 -4.14329100 1.48610200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.16178600 -4.34816800 -1.02887900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.06798200 -2.30852100 0.09733400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.04684700 -2.65826800 -0.78634600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.33071900 -3.62300600 0.76076000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.04272600 -1.73948800 -0.83784000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 4.10203900 -5.33735500 -0.27421900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.50903000 -6.63656700 1.81428700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.95621500 -5.63840900 4.02143900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.99892500 -3.34763200 4.14052900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.59819800 -2.06290200 2.07133700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_qchem_out  
error while parsing Q-Chem output  
WARNING AaronTools.fileIO.FileReader.read_qchem_out  
last line read: * O R C A *  
  
WARNING AaronTools.fileIO.FileReader.read_qchem_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
NAME = hxf.inp  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 1> ! B3LYP/G opt Def2-TZVP RIJCOSX cpcm(toluene) tightSCF miniprint  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 2> %maxcore 230000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 3> %pal nprocs 24 end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 4> %basis  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 5> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 6> %tddft  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 7> nroots=5  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 8> TDA false  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 9> dosoc true  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 10> printlevel 3  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 11> end  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 12> * xyz 0 1  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 13> C 1.64409500 4.31967000 0.47598700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 14> C 2.88006300 3.66435400 0.31572700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 15> C 2.91705300 2.29386800 0.06506300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 16> C 1.69069100 1.60259600 -0.02634400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 17> C 0.42531800 2.18581300 0.08936900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 18> C 0.45737000 3.57015100 0.36026900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 19> C 3.96753200 1.30283700 -0.14268100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 20> C 3.30955600 0.06783600 -0.33624500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 21> N 1.93184300 0.25723600 -0.26083200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 22> C 5.36247800 1.33320100 -0.18527700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 23> C 6.09374300 0.15731200 -0.42307300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 24> C 5.39015300 -1.04960500 -0.61101800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 25> C 3.99388300 -1.12086700 -0.56238500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 26> C 0.95279800 -0.71432400 -0.39652900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 27> C 1.32317300 -2.05141500 -0.64944600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 28> C 0.28775000 -2.97355000 -0.84934100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 29> C -1.04713500 -2.62353800 -0.73129800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 30> C -1.40323200 -1.30278400 -0.40318500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 31> C -0.40535300 -0.29009800 -0.28388400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 32> C 1.55478200 5.83184700 0.77225400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 33> C 7.63429500 0.14147500 -0.48630500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 34> C 8.18484100 -0.81274900 0.60032900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 35> C 8.08751900 -0.35258800 -1.88084900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 36> C 8.24369400 1.53634100 -0.24954900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 37> C 2.94211500 6.49684300 0.85572200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 38> C 0.83672700 6.05313300 2.12483300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 39> C 0.75745200 6.53455000 -0.35236100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 40> B -0.76703000 1.20971400 -0.10601300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 41> N -2.73864100 -0.93134000 -0.22992400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 42> C -3.91673100 -1.72137200 -0.14115800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 43> C -5.03918500 -0.85873000 -0.14440200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 44> C -4.53452700 0.50156700 -0.18992200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 45> C -3.12777300 0.40937000 -0.20496000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 46> C -5.12531800 1.75829900 -0.20162400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 47> C -4.32773200 2.92206900 -0.22179400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 48> C -2.93472700 2.77288000 -0.20487900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 49> C -2.27686400 1.51994600 -0.18055300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 50> C -4.10754500 -3.09581600 0.02148300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 51> C -5.41155700 -3.57900500 0.11093100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 52> C -6.54907000 -2.74784700 0.05980000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 53> C -6.33569700 -1.37145000 -0.05627500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 54> C -5.01719300 4.30085100 -0.25431400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 55> C -5.89419000 4.40912300 -1.52446000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 56> C -5.90947700 4.46193300 0.99949800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 57> C -4.00789400 5.46482500 -0.27240000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 58> C -7.95413800 -3.37105400 0.15258800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 59> C -8.09302800 -4.14329100 1.48610200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 60> C -8.16178600 -4.34816800 -1.02887900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 61> C -9.06798200 -2.30852100 0.09733400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 62> P 3.04684700 -2.65826800 -0.78634600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 63> C 3.33071900 -3.62300600 0.76076000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 64> C 3.86809900 -4.91240500 0.69724300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 65> C 4.09252000 -5.63509900 1.87066900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 66> C 3.78173600 -5.07452700 3.10958300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 67> C 3.24373200 -3.78670200 3.17783700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 68> C 3.01853200 -3.06264000 2.00889200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 69> S 3.45847100 -3.68798600 -2.42240900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 70> H 3.80892100 4.21743600 0.39053100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 71> H -0.48484500 4.08660600 0.50139500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 72> H 5.87522000 2.27602400 -0.03652800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 73> H 5.93914100 -1.96351600 -0.81300900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 74> H 0.54129700 -3.99257600 -1.12671400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 75> H -1.80125600 -3.36276400 -0.95011000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 76> H 9.27972100 -0.83729900 0.56536700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 77> H 7.88399800 -0.48307600 1.60018100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 78> H 7.82589300 -1.83696900 0.46476200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 79> H 9.18155200 -0.37521800 -1.93824600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 80> H 7.71890800 0.31038000 -2.67015200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 81> H 7.72186200 -1.36041900 -2.09628500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 82> H 9.33514500 1.47328900 -0.30196900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 83> H 7.98436700 1.93352700 0.73751800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 84> H 7.92041800 2.25824000 -1.00675900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 85> H 3.55357700 6.06872500 1.65689200  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 86> H 2.82598000 7.56460600 1.06681500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 87> H 3.49562200 6.40640500 -0.08474400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 88> H 1.38568300 5.57498800 2.94261700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 89> H 0.76170700 7.12380300 2.34596700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 90> H -0.17740200 5.64323100 2.12046100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 91> H 1.24226800 6.39187500 -1.32353400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 92> H 0.69299000 7.61130600 -0.15906300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 93> H -0.26373300 6.15052400 -0.43026000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 94> H -6.20817200 1.84066800 -0.19946400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 95> H -2.31962400 3.66160200 -0.22504900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 96> H -3.28500400 -3.78914500 0.12133900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 97> H -5.54037700 -4.64957700 0.23480500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 98> H -7.17072200 -0.68067300 -0.06543100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
| 99> H -6.66543200 3.63372300 -1.55502300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|100> H -6.39886200 5.38118900 -1.55873300  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|101> H -5.28599500 4.30970100 -2.42932600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|102> H -5.31303500 4.39720000 1.91536600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|103> H -6.68420900 3.69112700 1.05177100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|104> H -6.41126500 5.43602600 0.98848500  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|105> H -3.37389500 5.46902200 0.62044900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|106> H -3.36039000 5.43069500 -1.15470800  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|107> H -4.54644300 6.41758700 -0.29671100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|108> H -9.09080900 -4.58918900 1.56558600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|109> H -7.94978600 -3.47567200 2.34188100  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|110> H -7.36165100 -4.95264000 1.56880400  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|111> H -9.15405400 -4.80968600 -0.97247900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|112> H -8.08400100 -3.82537000 -1.98764700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|113> H -7.42023200 -5.15249800 -1.02683600  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|114> H -10.04592100 -2.79636400 0.15904900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|115> H -9.00007200 -1.60179900 0.93100900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|116> H -9.04272600 -1.73948800 -0.83784000  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|117> H 4.10203900 -5.33735500 -0.27421900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|118> H 4.50903000 -6.63656700 1.81428700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|119> H 3.95621500 -5.63840900 4.02143900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|120> H 2.99892500 -3.34763200 4.14052900  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|121> H 2.59819800 -2.06290200 2.07133700  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|122> *  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|123>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|124>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
|125>  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps,  
scf_energy, n_alpha, n_beta  
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, opt_steps,  
scf_energy, n_alpha, n_beta  
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:  
\--------------------------------------------------------------------------------  
  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
the following data has been read: error, multiplicity, opt_steps  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
INPUT FILE  
WARNING AaronTools.fileIO.FileReader.read_orca_out  
  
================================================================================  
  
127 messages similar to the above omitted  
  
Traceback (most recent call last):  
File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\ui\gui.py", line 731, in
dropEvent  
_open_dropped_file(self.session, p)  
File "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\ui\gui.py", line 2117, in
_open_dropped_file  
run(session, 'open %s' % FileNameArg.unparse(path))  
File "E:\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 "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\cli.py",
line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "E:\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 "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\core\commands\cli.py",
line 3213, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "E:\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 "E:\ChimeraX 1.9\bin\Lib\site-packages\chimerax\open_command\cmd.py",
line 526, in collated_open  
return remember_data_format()  
^^^^^^^^^^^^^^^^^^^^^^  
File "E:\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\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\\__init__.py", line 596, in open  
return open_aarontools(  
^^^^^^^^^^^^^^^^  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 46, in open_aarontools  
raise e  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 33, in open_aarontools  
fr = FileReader(  
^^^^^^^^^^^  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 1632, in __init__  
self.read_orca_out(f, get_all, just_geom, log=None)  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3222, in read_orca_out  
raise e  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3032, in read_orca_out  
soc_z.append(complex(re_z, im_z))  
^^^^^^^^^^^^^^^^^^^  
TypeError: complex() first argument must be a string or a number, not
'NoneType'  
  
TypeError: complex() first argument must be a string or a number, not
'NoneType'  
  
File "C:\Users\12\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3032, in read_orca_out  
soc_z.append(complex(re_z, im_z))  
^^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  




OpenGL version: 3.3.0 Core Profile Context 24.1.1.240110
OpenGL renderer: AMD Radeon(TM) Graphics
OpenGL vendor: ATI Technologies Inc.

Python: 3.11.4
Locale: zh_CN.cp936
Qt version: PyQt6 6.7.1, Qt 6.7.1
Qt runtime version: 6.7.3
Qt platform: windows

Manufacturer: LENOVO
Model: 21D1
OS: Microsoft Windows 11 家庭中文版 (Build 22631)
Memory: 33,492,508,672
MaxProcessMemory: 137,438,953,344
CPU: 16 AMD Ryzen 7 6800H with Radeon Graphics         
OSLanguage: zh-CN

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: 1.8.20
    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

Change History (1)

comment:1 by pett, 6 months ago

Component:	Unassigned → Third Party
Description:	modified (diff)
Owner:	set to Tony Schaefer
Platform:	→ all
Project:	→ ChimeraX
Status:	new → assigned
Summary:	ChimeraX bug report submission → Read ORCA output: first arg of complex() is None

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