C6f5-ps-py singlett 25 UV-Spektrum

UV-VIS (B3LYP/LANL2DZ//PBE//TZVP)

Update NSTATES=40

<jmol>

 <jmolApplet>
  <title>tddft-c6f5-niporph-cis-25-s</title><color>white</color>
  <script>set frank false;</script>
  <size>200</size>
  <uploadedFileContents>tddft-c6f5-niporph-cis-25-s.log</uploadedFileContents>
 </jmolApplet>

</jmol>

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• Logfile: Datei:Tddft-c6f5-niporph-cis-25-s.log

wichtige Anregungen

State 4

Excited State   4:   Singlet-A      2.3230 eV  533.72 nm  f=0.0109
    274 ->279         0.12284
    275 ->279         0.15198
    276 ->278        -0.26064
    276 ->279         0.53577

from:

• 

  MO274

• 

  MO275

• 

  MO276

• 

  MO276

to:

• 

  MO279

• 

  MO279

• 

  MO278

• 

  MO279

State 13

Excited State  13:   Singlet-A      3.0669 eV  404.26 nm  f=0.0854
    274 ->277        -0.14349
    274 ->279         0.11623
    275 ->278        -0.16097
    275 ->279         0.60482
    276 ->279        -0.19493

from:

• 

  MO274

• 

  MO274

• 

  MO275

• 

  MO275

• 

  MO276

to:

• 

  MO277

• 

  MO279

• 

  MO278

• 

  MO279

• 

  MO279

State 17

Excited State  17:   Singlet-A      3.2364 eV  383.09 nm  f=0.6023
    270 ->278        -0.13732
    271 ->278        -0.10505
    274 ->277         0.30692
    274 ->278        -0.11741
    275 ->278         0.31462
    275 ->279         0.24028

from:

• 

  MO270

• 

  MO271

• 

  MO274

• 

  MO274

• 

  MO275

• 

  MO275

to:

• 

  MO278

• 

  MO278

• 

  MO277

• 

  MO278

• 

  MO278

• 

  MO279

State 18

Excited State  18:   Singlet-A      3.2632 eV  379.95 nm  f=0.6442
    271 ->277         0.23710
    274 ->277         0.11779
    274 ->278         0.31600
    274 ->279         0.20270
    274 ->280        -0.14398
    275 ->277        -0.28518

• 

  MO271

• 

  MO274

• 

  MO274

• 

  MO274

• 

  MO274

• 

  MO275

to:

• 

  MO277

• 

  MO277

• 

  MO278

• 

  MO279

• 

  MO280

• 

  MO277

alle Anregungen

Excited State   1:   Singlet-A      2.0547 eV  603.43 nm  f=0.0000
    269 ->280         0.50094
    270 ->280         0.31797
This state for optimization and/or second-order correction.
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited State   2:   Singlet-A      2.2775 eV  544.38 nm  f=0.0001
    253 ->280         0.15671
    254 ->280         0.16931
    255 ->280         0.21778
    271 ->280        -0.13196
    272 ->280         0.18986
    273 ->280         0.47945

Excited State   3:   Singlet-A      2.2798 eV  543.84 nm  f=0.0000
    252 ->280         0.12445
    253 ->280        -0.17482
    254 ->280         0.21316
    271 ->280         0.15397
    272 ->280         0.49449
    273 ->280        -0.14750

Excited State   4:   Singlet-A      2.3230 eV  533.72 nm  f=0.0109
    274 ->279         0.12284
    275 ->279         0.15198
    276 ->278        -0.26064
    276 ->279         0.53577

Excited State   5:   Singlet-A      2.3992 eV  516.77 nm  f=0.0035
    274 ->277        -0.25702
    274 ->278        -0.35372
    275 ->277        -0.30056
    275 ->278         0.31103
    276 ->277         0.35934

Excited State   6:   Singlet-A      2.4121 eV  514.01 nm  f=0.0011
    274 ->277         0.36400
    274 ->278        -0.28291
    275 ->277        -0.35392
    275 ->278        -0.32544
    276 ->278         0.23689

Excited State   7:   Singlet-A      2.4858 eV  498.77 nm  f=0.0010
    274 ->277         0.26407
    275 ->277         0.27238
    275 ->278        -0.12034
    276 ->277         0.57826

Excited State   8:   Singlet-A      2.5565 eV  484.98 nm  f=0.0027
    274 ->278         0.19159
    275 ->278         0.22929
    276 ->278         0.58495
    276 ->279         0.22345

Excited State   9:   Singlet-A      2.7901 eV  444.37 nm  f=0.0000
    251 ->280         0.55764
    264 ->280         0.15516
    265 ->280         0.10524
    274 ->280         0.11653
    275 ->280         0.32901
    276 ->280        -0.14507

Excited State  10:   Singlet-A      2.9860 eV  415.22 nm  f=0.0005
    271 ->277        -0.19339
    272 ->277        -0.29182
    272 ->278        -0.29030
    273 ->277         0.48427
    273 ->278        -0.17047

Excited State  11:   Singlet-A      3.0451 eV  407.16 nm  f=0.0054
    271 ->278         0.12733
    272 ->277         0.48579
    273 ->277         0.17273
    273 ->278        -0.42279

Excited State  12:   Singlet-A      3.0576 eV  405.50 nm  f=0.0006
    269 ->277         0.56204
    270 ->277         0.39364
    271 ->277        -0.12927

Excited State  13:   Singlet-A      3.0669 eV  404.26 nm  f=0.0853
    274 ->277        -0.14348
    274 ->279         0.11624
    275 ->278        -0.16096
    275 ->279         0.60483
    276 ->279        -0.19492

Excited State  14:   Singlet-A      3.1148 eV  398.05 nm  f=0.0602
    272 ->278        -0.10359
    274 ->278        -0.15840
    274 ->279         0.62769
    275 ->277         0.11813
    275 ->279        -0.14899
    276 ->279        -0.10219

Excited State  15:   Singlet-A      3.1274 eV  396.44 nm  f=0.0008
    269 ->278         0.51911
    270 ->278         0.36860
    271 ->278        -0.14560
    272 ->278        -0.17751
    273 ->277        -0.13069

Excited State  16:   Singlet-A      3.1304 eV  396.07 nm  f=0.0007
    269 ->278         0.21968
    270 ->278         0.13227
    272 ->278         0.50021
    273 ->277         0.32260
    273 ->278         0.17460
    274 ->279         0.11346

Excited State  17:   Singlet-A      3.2364 eV  383.09 nm  f=0.6018
    270 ->278        -0.13725
    271 ->278        -0.10543
    274 ->277         0.30689
    274 ->278        -0.11746
    275 ->278         0.31459
    275 ->279         0.24025

Excited State  18:   Singlet-A      3.2632 eV  379.95 nm  f=0.6454
    271 ->277         0.23563
    274 ->277         0.11789
    274 ->278         0.31623
    274 ->279         0.20283
    274 ->280        -0.14367
    275 ->277        -0.28536

Excited State  19:   Singlet-A      3.2737 eV  378.73 nm  f=0.0528
    272 ->277        -0.11363
    273 ->278        -0.14301
    274 ->280         0.56566
    275 ->280        -0.28496

Excited State  20:   Singlet-A      3.3224 eV  373.18 nm  f=0.0004
    251 ->280        -0.36959
    274 ->280         0.16425
    275 ->280         0.47874
    276 ->280        -0.27041

Excited State  21:   Singlet-A      3.3411 eV  371.09 nm  f=0.0176
    272 ->277         0.31684
    272 ->278        -0.26995
    273 ->277         0.16098
    273 ->278         0.41344
    274 ->280         0.24311

Excited State  22:   Singlet-A      3.3468 eV  370.45 nm  f=0.1013
    269 ->277         0.23920
    270 ->277        -0.12096
    271 ->277         0.57744
    273 ->277         0.16757
    274 ->278        -0.11714

Excited State  23:   Singlet-A      3.3873 eV  366.02 nm  f=0.0150
    269 ->278         0.19184
    271 ->278         0.64594

Excited State  24:   Singlet-A      3.4837 eV  355.90 nm  f=0.1096
    269 ->277        -0.33580
    270 ->277         0.54058
    271 ->277         0.13522
    273 ->277         0.10091

Excited State  25:   Singlet-A      3.5164 eV  352.59 nm  f=0.1088
    269 ->278        -0.35477
    270 ->278         0.53502

Excited State  26:   Singlet-A      3.5600 eV  348.27 nm  f=0.0000
    274 ->280         0.22027
    275 ->280         0.24961
    276 ->280         0.62169

Excited State  27:   Singlet-A      3.6779 eV  337.11 nm  f=0.0021
    268 ->277         0.65298
    271 ->279         0.11497

Excited State  28:   Singlet-A      3.7174 eV  333.52 nm  f=0.1224
    268 ->277        -0.13522
    269 ->279         0.17587
    270 ->279        -0.26997
    271 ->279         0.52060
    272 ->279        -0.15777
    273 ->279         0.13401

Excited State  29:   Singlet-A      3.7460 eV  330.98 nm  f=0.0235
    268 ->278         0.66185

Excited State  30:   Singlet-A      3.7926 eV  326.91 nm  f=0.0085
    274 ->281         0.15598
    275 ->281         0.54862
    276 ->281        -0.38380

Excited State  31:   Singlet-A      3.8192 eV  324.64 nm  f=0.0007
    269 ->279        -0.17490
    270 ->279         0.37256
    271 ->279         0.10649
    273 ->279         0.49443
    276 ->288        -0.20572

Excited State  32:   Singlet-A      3.8477 eV  322.23 nm  f=0.0013
    274 ->281         0.52448
    275 ->281        -0.29140
    275 ->282        -0.20964
    276 ->281        -0.22202
    276 ->282         0.11514

Excited State  33:   Singlet-A      3.8637 eV  320.90 nm  f=0.0011
    274 ->281         0.13261
    274 ->282         0.21763
    275 ->281        -0.13838
    275 ->282         0.48000
    275 ->283         0.18221
    276 ->282        -0.33447
    276 ->283        -0.13036

Excited State  34:   Singlet-A      3.8749 eV  319.97 nm  f=0.0005
    272 ->279         0.47786
    273 ->279         0.11898
    275 ->282         0.10420
    275 ->283        -0.39705
    276 ->283         0.22858

Excited State  35:   Singlet-A      3.8758 eV  319.90 nm  f=0.0006
    272 ->279         0.44893
    273 ->279         0.14519
    274 ->281        -0.10488
    275 ->282        -0.13325
    275 ->283         0.38595
    276 ->283        -0.22631

Excited State  36:   Singlet-A      3.8879 eV  318.89 nm  f=0.0020
    269 ->279         0.12379
    270 ->279        -0.29653
    271 ->279        -0.36046
    272 ->279        -0.17649
    273 ->279         0.43328
    276 ->288         0.15541

Excited State  37:   Singlet-A      3.9029 eV  317.67 nm  f=0.0005
    274 ->281         0.37458
    275 ->281         0.24119
    276 ->281         0.50654
    276 ->284        -0.13570

Excited State  38:   Singlet-A      3.9165 eV  316.57 nm  f=0.0088
    274 ->282         0.59185
    275 ->282        -0.32858
    276 ->282        -0.15438

Excited State  39:   Singlet-A      3.9286 eV  315.59 nm  f=0.0039
    274 ->283         0.61285
    275 ->283        -0.25012
    276 ->283        -0.22371

Excited State  40:   Singlet-A      3.9440 eV  314.36 nm  f=0.0040
    267 ->277         0.51572
    267 ->278         0.42789