Example: Orbital dependent DFTB: Excitations¶
Download SP_LR-TDDFTB_ldep.run
#!/bin/sh
echo 'SINGLET-SINGLET (atomic)'
AMS_JOBNAME=SS_atomic $AMSBIN/ams << eor
Task SinglePoint
System
Atoms
C 0.81279382 -0.19089242 -7.80488100
H 5.07095595 1.79589101 -2.49503084
O -4.34169576 0.18496986 6.16216037
H 0.65114558 -2.34332052 3.04942157
H -3.72094001 -0.30746453 10.65629162
C -5.57421344 -4.70045219 5.73919974
O -1.36633817 0.16493071 6.55850374
H -1.46686146 -1.86573607 -2.18086178
C -3.01691915 1.21584087 8.51312360
H 0.85684819 0.38891329 -5.92035442
H -0.85768102 -0.39560272 5.91987385
C 4.58793450 0.45500454 -7.38543703
C -3.96886809 0.03106136 8.54450871
H -3.33250841 1.95291681 9.26711187
C 3.92209138 -0.59739278 -2.62315330
C 1.59592218 -0.78493633 -8.81907146
C 5.37967772 1.61610989 -7.38157700
H -3.06208979 1.69077468 7.52509148
H 3.33153483 -1.95208262 -9.27107004
H -5.94850232 -1.45420297 5.29308601
H -1.63880964 1.21218459 -4.01748238
C 5.59481994 2.26846676 -8.60056436
C -5.08388814 -3.39466282 5.62101538
C 1.05877651 -0.90567994 -10.10253961
H -6.26086371 -5.15389973 -0.52026711
C -3.69329118 -0.44136733 1.61892397
O -2.12246826 0.96951335 0.48734843
H -3.36468025 -5.09261646 1.88651583
H 3.06148271 -1.69152499 -7.52879231
H 3.17373326 -1.41052238 -2.65483607
N -4.93118484 0.57668964 3.42288416
C 5.02671217 1.78315021 -9.77819438
C -2.76322583 -0.21060941 0.58045389
C 1.61310315 4.08163625 -4.15853296
H 1.65781749 -1.38443872 -10.88135435
H 5.20362845 2.30053217 -10.72284683
N 0.98411405 -0.08507509 1.63291837
C -0.11811043 0.25869794 -2.77564955
H -6.45048439 -5.05126436 1.93188479
H 1.59815263 3.20254199 -3.50183331
H 1.34234482 -0.41208751 6.12452565
H 1.63737674 -1.21173256 4.01945340
C 4.20911444 0.65414989 -9.74493762
H 6.57696147 4.84639419 -6.15450696
C -0.21818699 -0.42562635 -10.40106016
C 5.70951738 4.20198950 0.53163316
H 3.72582808 0.30473367 -10.65974126
H 1.30002230 4.95753032 -3.56997865
C -5.38332193 1.10327004 5.76258524
O 2.11876506 -0.96761719 -0.48368602
H 3.36747987 5.09257434 -1.88669707
C 3.96955931 -0.03154911 -8.54709739
H -5.45202800 1.91756888 6.50354887
H -0.05604443 -0.66172821 -3.38565283
C -1.29259172 1.02692065 -7.03188178
C 4.92598760 4.02834229 -0.78640963
H 5.41810069 4.00816916 -2.92592937
H 0.62681991 0.54013154 11.40524357
N 4.92387904 -0.57709179 -3.42327889
H -6.67262735 -3.28997925 1.88188980
C -5.01964339 1.65230714 4.39464527
N -0.98529210 0.08880229 -1.62845425
C 0.96153143 -0.19336875 9.39922574
H -2.32333946 1.12272724 -7.40204855
H 0.89745958 0.50420958 -2.43123110
C -2.52759360 -1.24514953 -0.37160649
C -4.16508398 -2.69707260 0.74479053
H 1.95792265 -0.58228753 9.62376812
H -4.08676441 2.24629054 4.46107261
H 6.43082358 3.38289578 0.66634506
H 5.82384519 -2.33703188 -4.09740481
H -5.83676722 2.33355915 4.09698464
C -3.92859324 0.59805505 2.62379415
C 0.46851796 -0.32472735 8.09496128
C -0.81292062 0.18985987 7.80374992
C -4.37031926 -1.67149537 1.67363244
C -1.61111027 -4.08066448 4.15769794
H -3.18127053 1.41209360 2.65618469
C -1.59618119 0.78622700 8.81666658
C -3.22571504 -2.45726125 -0.26496047
C -0.03721842 -2.64149792 5.57203231
H 6.45378047 5.04688468 -1.93244382
C -1.05947475 0.90972314 10.10003828
H -0.62806832 -0.53344921 -11.40625539
H 6.26468464 5.15196874 0.51871132
H -1.59669820 -3.20085654 3.50197697
H -1.65873209 1.39040088 10.87751570
C 0.76170014 -2.41223156 6.70387740
C -0.96223359 0.19573796 -9.39859424
H -6.57418468 -4.84847602 6.15445239
C 0.21729712 0.43018409 10.40014258
H -3.02101125 -3.22412477 -1.01674298
H -1.33836424 0.41028647 -6.12174251
H -1.95871363 0.58505816 -9.62203947
C 0.99557164 -3.48608765 7.57009940
C 2.52728814 1.24669288 0.37476371
H -1.29763246 -4.95571538 3.56810592
C 5.91215643 2.21280288 -6.08973566
C -0.46874333 0.32431833 -8.09425711
C 3.22697000 2.45791773 0.26752851
H 6.19838453 3.17876306 -8.61634613
H 1.60525462 -3.32686188 8.46233319
H 5.04370683 4.21405615 1.40646415
H 3.02419610 3.22494895 1.01966091
C 0.03796998 2.64154211 -5.57021148
C 1.29391356 -1.02858260 7.03463312
H -6.94337647 -2.55729410 6.25033158
C 0.44422052 -4.74079106 7.31190581
C -0.76019298 2.41089752 -6.70235581
O -0.30854601 -1.55602015 4.72689111
C -5.70709602 -4.20307659 -0.53194180
C 3.92154498 5.18836628 -0.94315623
C -0.99252733 3.48334068 -7.57075461
H 5.94851729 1.45248334 -5.29512213
O -3.23388160 -1.97990720 4.89463888
H 0.63641924 -5.57147390 7.99331049
H -1.60151250 3.32281756 -8.46323999
C 5.37718603 -1.10386498 -5.76265521
C 3.68958071 0.44168957 -1.61727297
H -4.45119723 -6.15159749 0.95621376
C -0.44029160 4.73806913 -7.31466302
H -3.79047474 -1.23510905 5.24022747
H -6.42953925 -3.38488638 -0.66602236
C 2.76065892 0.21188975 -0.57755797
H -0.63125189 5.56756528 -7.99785314
C -0.37619636 -4.92848081 6.20030574
H 2.32363204 -1.12532089 7.40739960
H -6.19333565 -3.18218232 8.61380622
C 0.37977422 4.92707746 -6.20301510
C -0.62330686 1.41385499 -3.63375315
H 5.44526365 -1.91794390 -6.50389777
H -0.84603671 -5.89907747 6.02769899
H 0.85074323 5.89743958 -6.03213250
H 6.94435956 2.55526827 -6.25170134
H 4.45511515 6.15074627 -0.95680824
H -5.07444981 -1.79709374 2.49486194
C 0.64209808 3.88039463 -5.31002856
C -0.64007530 -3.88038447 5.30939434
H -5.41692966 -4.01081395 2.92588066
H -0.65579031 2.34681310 -3.04768782
C 3.79761163 3.20232022 -5.07690932
C -3.91857929 -5.18868521 0.94289180
C -5.91142065 -2.21425858 6.08792264
C -3.79656900 -3.20281743 5.07502995
C 3.02092796 4.30891399 -4.66697576
C 4.16519226 2.69671733 -0.74350579
H -6.35193486 0.57780531 5.72398567
C -4.58861684 -0.45480589 7.38332328
C 3.55447069 5.59373051 -4.79121698
C 5.00971521 -1.65242908 -4.39564865
C 4.36776079 1.67112262 -1.67288393
H 6.34696806 -0.58066583 -5.72209568
H 2.95800170 6.44665309 -4.45743689
C -3.01881386 -4.30896131 4.66601867
C -5.37863287 -1.61713107 7.37944408
H -3.19524634 -5.21394510 0.11518976
C 4.82895730 5.79998572 -5.32277400
C 5.92123014 4.08538851 -1.95322332
C -5.91969598 -4.08879523 1.95306303
C -5.59119031 -2.27093964 8.59813012
H 5.23641015 6.80821376 -5.40846166
C -3.55114085 -5.59417826 4.79140898
C -4.92424440 -4.02961195 0.78653208
C -1.60888032 -1.03118918 -1.46946159
C 5.57678188 4.69894843 -5.73953640
O 0.30792351 1.55817533 -4.72234841
H -5.04089930 -4.21310846 -1.40650801
H 3.19829313 5.21450999 -0.11539003
H -2.95396593 -6.44685493 4.45827526
C 0.62107613 -1.41110213 3.63669716
O 3.23393255 1.97982570 -4.89735589
C 1.60923028 1.03399767 1.47346350
O 4.33848133 -0.18282864 -6.16375879
C -5.02194271 -1.78615195 9.77540439
H 4.07470090 -2.24285276 -4.46378030
H 1.46939706 1.86861800 2.18521111
H 3.78928004 1.23433567 -5.24433158
C -4.82536099 -5.80111641 5.32332451
C 5.08519491 3.39352371 -5.62257098
C 0.11730322 -0.25386051 2.78062472
H 6.67266617 3.28517127 -1.88201051
H -5.19673746 -2.30474679 10.71978984
C 3.01657412 -1.21552394 -8.51632426
H 0.05797623 0.66601530 3.39171136
O 1.36660360 -0.16880782 -6.55959668
H -5.23189059 -6.80964319 5.40983229
C -4.20556541 -0.65628284 9.74197413
H -0.89911822 -0.49654458 2.43669069
H -1.52529996 0.88966309 -0.35559018
H 1.52209394 -0.88701370 0.35943608
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
SCC
OrbitalDependent false
End
Properties
Excitations
SingleOrbTrans
Filter
OSMin 0.0001
End
PrintLowest 50
End
TDDFTB
Calc singlet
Lowest 20
Print evcontribs
End
End
End
EndEngine
eor
echo 'SINGLET-SINGLET (l-dependent)'
AMS_JOBNAME=SS_ldep $AMSBIN/ams << eor
Task SinglePoint
System
Atoms
C 0.81279382 -0.19089242 -7.80488100
H 5.07095595 1.79589101 -2.49503084
O -4.34169576 0.18496986 6.16216037
H 0.65114558 -2.34332052 3.04942157
H -3.72094001 -0.30746453 10.65629162
C -5.57421344 -4.70045219 5.73919974
O -1.36633817 0.16493071 6.55850374
H -1.46686146 -1.86573607 -2.18086178
C -3.01691915 1.21584087 8.51312360
H 0.85684819 0.38891329 -5.92035442
H -0.85768102 -0.39560272 5.91987385
C 4.58793450 0.45500454 -7.38543703
C -3.96886809 0.03106136 8.54450871
H -3.33250841 1.95291681 9.26711187
C 3.92209138 -0.59739278 -2.62315330
C 1.59592218 -0.78493633 -8.81907146
C 5.37967772 1.61610989 -7.38157700
H -3.06208979 1.69077468 7.52509148
H 3.33153483 -1.95208262 -9.27107004
H -5.94850232 -1.45420297 5.29308601
H -1.63880964 1.21218459 -4.01748238
C 5.59481994 2.26846676 -8.60056436
C -5.08388814 -3.39466282 5.62101538
C 1.05877651 -0.90567994 -10.10253961
H -6.26086371 -5.15389973 -0.52026711
C -3.69329118 -0.44136733 1.61892397
O -2.12246826 0.96951335 0.48734843
H -3.36468025 -5.09261646 1.88651583
H 3.06148271 -1.69152499 -7.52879231
H 3.17373326 -1.41052238 -2.65483607
N -4.93118484 0.57668964 3.42288416
C 5.02671217 1.78315021 -9.77819438
C -2.76322583 -0.21060941 0.58045389
C 1.61310315 4.08163625 -4.15853296
H 1.65781749 -1.38443872 -10.88135435
H 5.20362845 2.30053217 -10.72284683
N 0.98411405 -0.08507509 1.63291837
C -0.11811043 0.25869794 -2.77564955
H -6.45048439 -5.05126436 1.93188479
H 1.59815263 3.20254199 -3.50183331
H 1.34234482 -0.41208751 6.12452565
H 1.63737674 -1.21173256 4.01945340
C 4.20911444 0.65414989 -9.74493762
H 6.57696147 4.84639419 -6.15450696
C -0.21818699 -0.42562635 -10.40106016
C 5.70951738 4.20198950 0.53163316
H 3.72582808 0.30473367 -10.65974126
H 1.30002230 4.95753032 -3.56997865
C -5.38332193 1.10327004 5.76258524
O 2.11876506 -0.96761719 -0.48368602
H 3.36747987 5.09257434 -1.88669707
C 3.96955931 -0.03154911 -8.54709739
H -5.45202800 1.91756888 6.50354887
H -0.05604443 -0.66172821 -3.38565283
C -1.29259172 1.02692065 -7.03188178
C 4.92598760 4.02834229 -0.78640963
H 5.41810069 4.00816916 -2.92592937
H 0.62681991 0.54013154 11.40524357
N 4.92387904 -0.57709179 -3.42327889
H -6.67262735 -3.28997925 1.88188980
C -5.01964339 1.65230714 4.39464527
N -0.98529210 0.08880229 -1.62845425
C 0.96153143 -0.19336875 9.39922574
H -2.32333946 1.12272724 -7.40204855
H 0.89745958 0.50420958 -2.43123110
C -2.52759360 -1.24514953 -0.37160649
C -4.16508398 -2.69707260 0.74479053
H 1.95792265 -0.58228753 9.62376812
H -4.08676441 2.24629054 4.46107261
H 6.43082358 3.38289578 0.66634506
H 5.82384519 -2.33703188 -4.09740481
H -5.83676722 2.33355915 4.09698464
C -3.92859324 0.59805505 2.62379415
C 0.46851796 -0.32472735 8.09496128
C -0.81292062 0.18985987 7.80374992
C -4.37031926 -1.67149537 1.67363244
C -1.61111027 -4.08066448 4.15769794
H -3.18127053 1.41209360 2.65618469
C -1.59618119 0.78622700 8.81666658
C -3.22571504 -2.45726125 -0.26496047
C -0.03721842 -2.64149792 5.57203231
H 6.45378047 5.04688468 -1.93244382
C -1.05947475 0.90972314 10.10003828
H -0.62806832 -0.53344921 -11.40625539
H 6.26468464 5.15196874 0.51871132
H -1.59669820 -3.20085654 3.50197697
H -1.65873209 1.39040088 10.87751570
C 0.76170014 -2.41223156 6.70387740
C -0.96223359 0.19573796 -9.39859424
H -6.57418468 -4.84847602 6.15445239
C 0.21729712 0.43018409 10.40014258
H -3.02101125 -3.22412477 -1.01674298
H -1.33836424 0.41028647 -6.12174251
H -1.95871363 0.58505816 -9.62203947
C 0.99557164 -3.48608765 7.57009940
C 2.52728814 1.24669288 0.37476371
H -1.29763246 -4.95571538 3.56810592
C 5.91215643 2.21280288 -6.08973566
C -0.46874333 0.32431833 -8.09425711
C 3.22697000 2.45791773 0.26752851
H 6.19838453 3.17876306 -8.61634613
H 1.60525462 -3.32686188 8.46233319
H 5.04370683 4.21405615 1.40646415
H 3.02419610 3.22494895 1.01966091
C 0.03796998 2.64154211 -5.57021148
C 1.29391356 -1.02858260 7.03463312
H -6.94337647 -2.55729410 6.25033158
C 0.44422052 -4.74079106 7.31190581
C -0.76019298 2.41089752 -6.70235581
O -0.30854601 -1.55602015 4.72689111
C -5.70709602 -4.20307659 -0.53194180
C 3.92154498 5.18836628 -0.94315623
C -0.99252733 3.48334068 -7.57075461
H 5.94851729 1.45248334 -5.29512213
O -3.23388160 -1.97990720 4.89463888
H 0.63641924 -5.57147390 7.99331049
H -1.60151250 3.32281756 -8.46323999
C 5.37718603 -1.10386498 -5.76265521
C 3.68958071 0.44168957 -1.61727297
H -4.45119723 -6.15159749 0.95621376
C -0.44029160 4.73806913 -7.31466302
H -3.79047474 -1.23510905 5.24022747
H -6.42953925 -3.38488638 -0.66602236
C 2.76065892 0.21188975 -0.57755797
H -0.63125189 5.56756528 -7.99785314
C -0.37619636 -4.92848081 6.20030574
H 2.32363204 -1.12532089 7.40739960
H -6.19333565 -3.18218232 8.61380622
C 0.37977422 4.92707746 -6.20301510
C -0.62330686 1.41385499 -3.63375315
H 5.44526365 -1.91794390 -6.50389777
H -0.84603671 -5.89907747 6.02769899
H 0.85074323 5.89743958 -6.03213250
H 6.94435956 2.55526827 -6.25170134
H 4.45511515 6.15074627 -0.95680824
H -5.07444981 -1.79709374 2.49486194
C 0.64209808 3.88039463 -5.31002856
C -0.64007530 -3.88038447 5.30939434
H -5.41692966 -4.01081395 2.92588066
H -0.65579031 2.34681310 -3.04768782
C 3.79761163 3.20232022 -5.07690932
C -3.91857929 -5.18868521 0.94289180
C -5.91142065 -2.21425858 6.08792264
C -3.79656900 -3.20281743 5.07502995
C 3.02092796 4.30891399 -4.66697576
C 4.16519226 2.69671733 -0.74350579
H -6.35193486 0.57780531 5.72398567
C -4.58861684 -0.45480589 7.38332328
C 3.55447069 5.59373051 -4.79121698
C 5.00971521 -1.65242908 -4.39564865
C 4.36776079 1.67112262 -1.67288393
H 6.34696806 -0.58066583 -5.72209568
H 2.95800170 6.44665309 -4.45743689
C -3.01881386 -4.30896131 4.66601867
C -5.37863287 -1.61713107 7.37944408
H -3.19524634 -5.21394510 0.11518976
C 4.82895730 5.79998572 -5.32277400
C 5.92123014 4.08538851 -1.95322332
C -5.91969598 -4.08879523 1.95306303
C -5.59119031 -2.27093964 8.59813012
H 5.23641015 6.80821376 -5.40846166
C -3.55114085 -5.59417826 4.79140898
C -4.92424440 -4.02961195 0.78653208
C -1.60888032 -1.03118918 -1.46946159
C 5.57678188 4.69894843 -5.73953640
O 0.30792351 1.55817533 -4.72234841
H -5.04089930 -4.21310846 -1.40650801
H 3.19829313 5.21450999 -0.11539003
H -2.95396593 -6.44685493 4.45827526
C 0.62107613 -1.41110213 3.63669716
O 3.23393255 1.97982570 -4.89735589
C 1.60923028 1.03399767 1.47346350
O 4.33848133 -0.18282864 -6.16375879
C -5.02194271 -1.78615195 9.77540439
H 4.07470090 -2.24285276 -4.46378030
H 1.46939706 1.86861800 2.18521111
H 3.78928004 1.23433567 -5.24433158
C -4.82536099 -5.80111641 5.32332451
C 5.08519491 3.39352371 -5.62257098
C 0.11730322 -0.25386051 2.78062472
H 6.67266617 3.28517127 -1.88201051
H -5.19673746 -2.30474679 10.71978984
C 3.01657412 -1.21552394 -8.51632426
H 0.05797623 0.66601530 3.39171136
O 1.36660360 -0.16880782 -6.55959668
H -5.23189059 -6.80964319 5.40983229
C -4.20556541 -0.65628284 9.74197413
H -0.89911822 -0.49654458 2.43669069
H -1.52529996 0.88966309 -0.35559018
H 1.52209394 -0.88701370 0.35943608
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
SCC
OrbitalDependent true
End
Properties
Excitations
SingleOrbTrans
Filter
OSMin 0.0001
End
printlowest 50
End
TDDFTB
Calc singlet
Lowest 20
Print evcontribs
End
End
End
EndEngine
eor
echo 'SINGLET-TRIPLET (atomic)'
AMS_JOBNAME=ST_atomic $AMSBIN/ams << eor
Task SinglePoint
System
Atoms
C 0.81279382 -0.19089242 -7.80488100
H 5.07095595 1.79589101 -2.49503084
O -4.34169576 0.18496986 6.16216037
H 0.65114558 -2.34332052 3.04942157
H -3.72094001 -0.30746453 10.65629162
C -5.57421344 -4.70045219 5.73919974
O -1.36633817 0.16493071 6.55850374
H -1.46686146 -1.86573607 -2.18086178
C -3.01691915 1.21584087 8.51312360
H 0.85684819 0.38891329 -5.92035442
H -0.85768102 -0.39560272 5.91987385
C 4.58793450 0.45500454 -7.38543703
C -3.96886809 0.03106136 8.54450871
H -3.33250841 1.95291681 9.26711187
C 3.92209138 -0.59739278 -2.62315330
C 1.59592218 -0.78493633 -8.81907146
C 5.37967772 1.61610989 -7.38157700
H -3.06208979 1.69077468 7.52509148
H 3.33153483 -1.95208262 -9.27107004
H -5.94850232 -1.45420297 5.29308601
H -1.63880964 1.21218459 -4.01748238
C 5.59481994 2.26846676 -8.60056436
C -5.08388814 -3.39466282 5.62101538
C 1.05877651 -0.90567994 -10.10253961
H -6.26086371 -5.15389973 -0.52026711
C -3.69329118 -0.44136733 1.61892397
O -2.12246826 0.96951335 0.48734843
H -3.36468025 -5.09261646 1.88651583
H 3.06148271 -1.69152499 -7.52879231
H 3.17373326 -1.41052238 -2.65483607
N -4.93118484 0.57668964 3.42288416
C 5.02671217 1.78315021 -9.77819438
C -2.76322583 -0.21060941 0.58045389
C 1.61310315 4.08163625 -4.15853296
H 1.65781749 -1.38443872 -10.88135435
H 5.20362845 2.30053217 -10.72284683
N 0.98411405 -0.08507509 1.63291837
C -0.11811043 0.25869794 -2.77564955
H -6.45048439 -5.05126436 1.93188479
H 1.59815263 3.20254199 -3.50183331
H 1.34234482 -0.41208751 6.12452565
H 1.63737674 -1.21173256 4.01945340
C 4.20911444 0.65414989 -9.74493762
H 6.57696147 4.84639419 -6.15450696
C -0.21818699 -0.42562635 -10.40106016
C 5.70951738 4.20198950 0.53163316
H 3.72582808 0.30473367 -10.65974126
H 1.30002230 4.95753032 -3.56997865
C -5.38332193 1.10327004 5.76258524
O 2.11876506 -0.96761719 -0.48368602
H 3.36747987 5.09257434 -1.88669707
C 3.96955931 -0.03154911 -8.54709739
H -5.45202800 1.91756888 6.50354887
H -0.05604443 -0.66172821 -3.38565283
C -1.29259172 1.02692065 -7.03188178
C 4.92598760 4.02834229 -0.78640963
H 5.41810069 4.00816916 -2.92592937
H 0.62681991 0.54013154 11.40524357
N 4.92387904 -0.57709179 -3.42327889
H -6.67262735 -3.28997925 1.88188980
C -5.01964339 1.65230714 4.39464527
N -0.98529210 0.08880229 -1.62845425
C 0.96153143 -0.19336875 9.39922574
H -2.32333946 1.12272724 -7.40204855
H 0.89745958 0.50420958 -2.43123110
C -2.52759360 -1.24514953 -0.37160649
C -4.16508398 -2.69707260 0.74479053
H 1.95792265 -0.58228753 9.62376812
H -4.08676441 2.24629054 4.46107261
H 6.43082358 3.38289578 0.66634506
H 5.82384519 -2.33703188 -4.09740481
H -5.83676722 2.33355915 4.09698464
C -3.92859324 0.59805505 2.62379415
C 0.46851796 -0.32472735 8.09496128
C -0.81292062 0.18985987 7.80374992
C -4.37031926 -1.67149537 1.67363244
C -1.61111027 -4.08066448 4.15769794
H -3.18127053 1.41209360 2.65618469
C -1.59618119 0.78622700 8.81666658
C -3.22571504 -2.45726125 -0.26496047
C -0.03721842 -2.64149792 5.57203231
H 6.45378047 5.04688468 -1.93244382
C -1.05947475 0.90972314 10.10003828
H -0.62806832 -0.53344921 -11.40625539
H 6.26468464 5.15196874 0.51871132
H -1.59669820 -3.20085654 3.50197697
H -1.65873209 1.39040088 10.87751570
C 0.76170014 -2.41223156 6.70387740
C -0.96223359 0.19573796 -9.39859424
H -6.57418468 -4.84847602 6.15445239
C 0.21729712 0.43018409 10.40014258
H -3.02101125 -3.22412477 -1.01674298
H -1.33836424 0.41028647 -6.12174251
H -1.95871363 0.58505816 -9.62203947
C 0.99557164 -3.48608765 7.57009940
C 2.52728814 1.24669288 0.37476371
H -1.29763246 -4.95571538 3.56810592
C 5.91215643 2.21280288 -6.08973566
C -0.46874333 0.32431833 -8.09425711
C 3.22697000 2.45791773 0.26752851
H 6.19838453 3.17876306 -8.61634613
H 1.60525462 -3.32686188 8.46233319
H 5.04370683 4.21405615 1.40646415
H 3.02419610 3.22494895 1.01966091
C 0.03796998 2.64154211 -5.57021148
C 1.29391356 -1.02858260 7.03463312
H -6.94337647 -2.55729410 6.25033158
C 0.44422052 -4.74079106 7.31190581
C -0.76019298 2.41089752 -6.70235581
O -0.30854601 -1.55602015 4.72689111
C -5.70709602 -4.20307659 -0.53194180
C 3.92154498 5.18836628 -0.94315623
C -0.99252733 3.48334068 -7.57075461
H 5.94851729 1.45248334 -5.29512213
O -3.23388160 -1.97990720 4.89463888
H 0.63641924 -5.57147390 7.99331049
H -1.60151250 3.32281756 -8.46323999
C 5.37718603 -1.10386498 -5.76265521
C 3.68958071 0.44168957 -1.61727297
H -4.45119723 -6.15159749 0.95621376
C -0.44029160 4.73806913 -7.31466302
H -3.79047474 -1.23510905 5.24022747
H -6.42953925 -3.38488638 -0.66602236
C 2.76065892 0.21188975 -0.57755797
H -0.63125189 5.56756528 -7.99785314
C -0.37619636 -4.92848081 6.20030574
H 2.32363204 -1.12532089 7.40739960
H -6.19333565 -3.18218232 8.61380622
C 0.37977422 4.92707746 -6.20301510
C -0.62330686 1.41385499 -3.63375315
H 5.44526365 -1.91794390 -6.50389777
H -0.84603671 -5.89907747 6.02769899
H 0.85074323 5.89743958 -6.03213250
H 6.94435956 2.55526827 -6.25170134
H 4.45511515 6.15074627 -0.95680824
H -5.07444981 -1.79709374 2.49486194
C 0.64209808 3.88039463 -5.31002856
C -0.64007530 -3.88038447 5.30939434
H -5.41692966 -4.01081395 2.92588066
H -0.65579031 2.34681310 -3.04768782
C 3.79761163 3.20232022 -5.07690932
C -3.91857929 -5.18868521 0.94289180
C -5.91142065 -2.21425858 6.08792264
C -3.79656900 -3.20281743 5.07502995
C 3.02092796 4.30891399 -4.66697576
C 4.16519226 2.69671733 -0.74350579
H -6.35193486 0.57780531 5.72398567
C -4.58861684 -0.45480589 7.38332328
C 3.55447069 5.59373051 -4.79121698
C 5.00971521 -1.65242908 -4.39564865
C 4.36776079 1.67112262 -1.67288393
H 6.34696806 -0.58066583 -5.72209568
H 2.95800170 6.44665309 -4.45743689
C -3.01881386 -4.30896131 4.66601867
C -5.37863287 -1.61713107 7.37944408
H -3.19524634 -5.21394510 0.11518976
C 4.82895730 5.79998572 -5.32277400
C 5.92123014 4.08538851 -1.95322332
C -5.91969598 -4.08879523 1.95306303
C -5.59119031 -2.27093964 8.59813012
H 5.23641015 6.80821376 -5.40846166
C -3.55114085 -5.59417826 4.79140898
C -4.92424440 -4.02961195 0.78653208
C -1.60888032 -1.03118918 -1.46946159
C 5.57678188 4.69894843 -5.73953640
O 0.30792351 1.55817533 -4.72234841
H -5.04089930 -4.21310846 -1.40650801
H 3.19829313 5.21450999 -0.11539003
H -2.95396593 -6.44685493 4.45827526
C 0.62107613 -1.41110213 3.63669716
O 3.23393255 1.97982570 -4.89735589
C 1.60923028 1.03399767 1.47346350
O 4.33848133 -0.18282864 -6.16375879
C -5.02194271 -1.78615195 9.77540439
H 4.07470090 -2.24285276 -4.46378030
H 1.46939706 1.86861800 2.18521111
H 3.78928004 1.23433567 -5.24433158
C -4.82536099 -5.80111641 5.32332451
C 5.08519491 3.39352371 -5.62257098
C 0.11730322 -0.25386051 2.78062472
H 6.67266617 3.28517127 -1.88201051
H -5.19673746 -2.30474679 10.71978984
C 3.01657412 -1.21552394 -8.51632426
H 0.05797623 0.66601530 3.39171136
O 1.36660360 -0.16880782 -6.55959668
H -5.23189059 -6.80964319 5.40983229
C -4.20556541 -0.65628284 9.74197413
H -0.89911822 -0.49654458 2.43669069
H -1.52529996 0.88966309 -0.35559018
H 1.52209394 -0.88701370 0.35943608
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
SCC
orbitaldependent false
End
Properties
Excitations
SingleOrbTrans
Filter
OSMin 0.0001
End
PrintLowest 50
End
TDDFTB
Calc triplet
Lowest 20
Print evcontribs
End
End
End
EndEngine
eor
echo 'SINGLET-TRIPLET (l-dependent)'
AMS_JOBNAME=ST_ldep $AMSBIN/ams << eor
Task SinglePoint
System
Atoms
C 0.81279382 -0.19089242 -7.80488100
H 5.07095595 1.79589101 -2.49503084
O -4.34169576 0.18496986 6.16216037
H 0.65114558 -2.34332052 3.04942157
H -3.72094001 -0.30746453 10.65629162
C -5.57421344 -4.70045219 5.73919974
O -1.36633817 0.16493071 6.55850374
H -1.46686146 -1.86573607 -2.18086178
C -3.01691915 1.21584087 8.51312360
H 0.85684819 0.38891329 -5.92035442
H -0.85768102 -0.39560272 5.91987385
C 4.58793450 0.45500454 -7.38543703
C -3.96886809 0.03106136 8.54450871
H -3.33250841 1.95291681 9.26711187
C 3.92209138 -0.59739278 -2.62315330
C 1.59592218 -0.78493633 -8.81907146
C 5.37967772 1.61610989 -7.38157700
H -3.06208979 1.69077468 7.52509148
H 3.33153483 -1.95208262 -9.27107004
H -5.94850232 -1.45420297 5.29308601
H -1.63880964 1.21218459 -4.01748238
C 5.59481994 2.26846676 -8.60056436
C -5.08388814 -3.39466282 5.62101538
C 1.05877651 -0.90567994 -10.10253961
H -6.26086371 -5.15389973 -0.52026711
C -3.69329118 -0.44136733 1.61892397
O -2.12246826 0.96951335 0.48734843
H -3.36468025 -5.09261646 1.88651583
H 3.06148271 -1.69152499 -7.52879231
H 3.17373326 -1.41052238 -2.65483607
N -4.93118484 0.57668964 3.42288416
C 5.02671217 1.78315021 -9.77819438
C -2.76322583 -0.21060941 0.58045389
C 1.61310315 4.08163625 -4.15853296
H 1.65781749 -1.38443872 -10.88135435
H 5.20362845 2.30053217 -10.72284683
N 0.98411405 -0.08507509 1.63291837
C -0.11811043 0.25869794 -2.77564955
H -6.45048439 -5.05126436 1.93188479
H 1.59815263 3.20254199 -3.50183331
H 1.34234482 -0.41208751 6.12452565
H 1.63737674 -1.21173256 4.01945340
C 4.20911444 0.65414989 -9.74493762
H 6.57696147 4.84639419 -6.15450696
C -0.21818699 -0.42562635 -10.40106016
C 5.70951738 4.20198950 0.53163316
H 3.72582808 0.30473367 -10.65974126
H 1.30002230 4.95753032 -3.56997865
C -5.38332193 1.10327004 5.76258524
O 2.11876506 -0.96761719 -0.48368602
H 3.36747987 5.09257434 -1.88669707
C 3.96955931 -0.03154911 -8.54709739
H -5.45202800 1.91756888 6.50354887
H -0.05604443 -0.66172821 -3.38565283
C -1.29259172 1.02692065 -7.03188178
C 4.92598760 4.02834229 -0.78640963
H 5.41810069 4.00816916 -2.92592937
H 0.62681991 0.54013154 11.40524357
N 4.92387904 -0.57709179 -3.42327889
H -6.67262735 -3.28997925 1.88188980
C -5.01964339 1.65230714 4.39464527
N -0.98529210 0.08880229 -1.62845425
C 0.96153143 -0.19336875 9.39922574
H -2.32333946 1.12272724 -7.40204855
H 0.89745958 0.50420958 -2.43123110
C -2.52759360 -1.24514953 -0.37160649
C -4.16508398 -2.69707260 0.74479053
H 1.95792265 -0.58228753 9.62376812
H -4.08676441 2.24629054 4.46107261
H 6.43082358 3.38289578 0.66634506
H 5.82384519 -2.33703188 -4.09740481
H -5.83676722 2.33355915 4.09698464
C -3.92859324 0.59805505 2.62379415
C 0.46851796 -0.32472735 8.09496128
C -0.81292062 0.18985987 7.80374992
C -4.37031926 -1.67149537 1.67363244
C -1.61111027 -4.08066448 4.15769794
H -3.18127053 1.41209360 2.65618469
C -1.59618119 0.78622700 8.81666658
C -3.22571504 -2.45726125 -0.26496047
C -0.03721842 -2.64149792 5.57203231
H 6.45378047 5.04688468 -1.93244382
C -1.05947475 0.90972314 10.10003828
H -0.62806832 -0.53344921 -11.40625539
H 6.26468464 5.15196874 0.51871132
H -1.59669820 -3.20085654 3.50197697
H -1.65873209 1.39040088 10.87751570
C 0.76170014 -2.41223156 6.70387740
C -0.96223359 0.19573796 -9.39859424
H -6.57418468 -4.84847602 6.15445239
C 0.21729712 0.43018409 10.40014258
H -3.02101125 -3.22412477 -1.01674298
H -1.33836424 0.41028647 -6.12174251
H -1.95871363 0.58505816 -9.62203947
C 0.99557164 -3.48608765 7.57009940
C 2.52728814 1.24669288 0.37476371
H -1.29763246 -4.95571538 3.56810592
C 5.91215643 2.21280288 -6.08973566
C -0.46874333 0.32431833 -8.09425711
C 3.22697000 2.45791773 0.26752851
H 6.19838453 3.17876306 -8.61634613
H 1.60525462 -3.32686188 8.46233319
H 5.04370683 4.21405615 1.40646415
H 3.02419610 3.22494895 1.01966091
C 0.03796998 2.64154211 -5.57021148
C 1.29391356 -1.02858260 7.03463312
H -6.94337647 -2.55729410 6.25033158
C 0.44422052 -4.74079106 7.31190581
C -0.76019298 2.41089752 -6.70235581
O -0.30854601 -1.55602015 4.72689111
C -5.70709602 -4.20307659 -0.53194180
C 3.92154498 5.18836628 -0.94315623
C -0.99252733 3.48334068 -7.57075461
H 5.94851729 1.45248334 -5.29512213
O -3.23388160 -1.97990720 4.89463888
H 0.63641924 -5.57147390 7.99331049
H -1.60151250 3.32281756 -8.46323999
C 5.37718603 -1.10386498 -5.76265521
C 3.68958071 0.44168957 -1.61727297
H -4.45119723 -6.15159749 0.95621376
C -0.44029160 4.73806913 -7.31466302
H -3.79047474 -1.23510905 5.24022747
H -6.42953925 -3.38488638 -0.66602236
C 2.76065892 0.21188975 -0.57755797
H -0.63125189 5.56756528 -7.99785314
C -0.37619636 -4.92848081 6.20030574
H 2.32363204 -1.12532089 7.40739960
H -6.19333565 -3.18218232 8.61380622
C 0.37977422 4.92707746 -6.20301510
C -0.62330686 1.41385499 -3.63375315
H 5.44526365 -1.91794390 -6.50389777
H -0.84603671 -5.89907747 6.02769899
H 0.85074323 5.89743958 -6.03213250
H 6.94435956 2.55526827 -6.25170134
H 4.45511515 6.15074627 -0.95680824
H -5.07444981 -1.79709374 2.49486194
C 0.64209808 3.88039463 -5.31002856
C -0.64007530 -3.88038447 5.30939434
H -5.41692966 -4.01081395 2.92588066
H -0.65579031 2.34681310 -3.04768782
C 3.79761163 3.20232022 -5.07690932
C -3.91857929 -5.18868521 0.94289180
C -5.91142065 -2.21425858 6.08792264
C -3.79656900 -3.20281743 5.07502995
C 3.02092796 4.30891399 -4.66697576
C 4.16519226 2.69671733 -0.74350579
H -6.35193486 0.57780531 5.72398567
C -4.58861684 -0.45480589 7.38332328
C 3.55447069 5.59373051 -4.79121698
C 5.00971521 -1.65242908 -4.39564865
C 4.36776079 1.67112262 -1.67288393
H 6.34696806 -0.58066583 -5.72209568
H 2.95800170 6.44665309 -4.45743689
C -3.01881386 -4.30896131 4.66601867
C -5.37863287 -1.61713107 7.37944408
H -3.19524634 -5.21394510 0.11518976
C 4.82895730 5.79998572 -5.32277400
C 5.92123014 4.08538851 -1.95322332
C -5.91969598 -4.08879523 1.95306303
C -5.59119031 -2.27093964 8.59813012
H 5.23641015 6.80821376 -5.40846166
C -3.55114085 -5.59417826 4.79140898
C -4.92424440 -4.02961195 0.78653208
C -1.60888032 -1.03118918 -1.46946159
C 5.57678188 4.69894843 -5.73953640
O 0.30792351 1.55817533 -4.72234841
H -5.04089930 -4.21310846 -1.40650801
H 3.19829313 5.21450999 -0.11539003
H -2.95396593 -6.44685493 4.45827526
C 0.62107613 -1.41110213 3.63669716
O 3.23393255 1.97982570 -4.89735589
C 1.60923028 1.03399767 1.47346350
O 4.33848133 -0.18282864 -6.16375879
C -5.02194271 -1.78615195 9.77540439
H 4.07470090 -2.24285276 -4.46378030
H 1.46939706 1.86861800 2.18521111
H 3.78928004 1.23433567 -5.24433158
C -4.82536099 -5.80111641 5.32332451
C 5.08519491 3.39352371 -5.62257098
C 0.11730322 -0.25386051 2.78062472
H 6.67266617 3.28517127 -1.88201051
H -5.19673746 -2.30474679 10.71978984
C 3.01657412 -1.21552394 -8.51632426
H 0.05797623 0.66601530 3.39171136
O 1.36660360 -0.16880782 -6.55959668
H -5.23189059 -6.80964319 5.40983229
C -4.20556541 -0.65628284 9.74197413
H -0.89911822 -0.49654458 2.43669069
H -1.52529996 0.88966309 -0.35559018
H 1.52209394 -0.88701370 0.35943608
End
End
Engine DFTB
Model SCC-DFTB
ResourcesDir DFTB.org/mio-1-1
SCC
OrbitalDependent true
End
Properties
Excitations
SingleOrbTrans
Filter
OSMin 0.0001
End
PrintLowest 50
End
TDDFTB
Calc triplet
Lowest 20
Print evcontribs
End
End
End
EndEngine
eor