Example 3: Singlet-Triplet Energy Gap (ΔE S→T)
This tutorial demonstrates how to calculate the Singlet-Triplet energy gap for an aminoborane derivative. The workflow involves manipulating the multiplicity settings across different steps to optimize Ground State (S\(_0\)), Excited Singlet (S\(_1\)), and Triplet (T\(_1\)) states.
ensemble_analyzer -e ensemble_aminoborane.xyz -p protocol_st_gap.json -cpu 16
67
CONFORMER 4 -1727.664704
N 0.532285 0.049415 0.054161
C -1.833862 1.153774 -0.044490
C 2.681298 0.900856 0.066130
C 2.758362 -0.509938 -0.220963
F -2.054065 -1.264801 -1.941885
C 1.318721 1.217223 0.218769
C 1.440107 -1.001544 -0.217322
C -1.450602 -1.431837 0.821720
C -1.741691 1.848374 -1.277471
C -2.846138 1.543651 0.868262
C 3.678092 1.870621 0.220858
H 4.720555 1.599611 0.098781
C -3.702623 2.597170 0.557477
H -4.456765 2.897328 1.282990
C 3.847534 -1.345741 -0.488822
H 4.853774 -0.942429 -0.486651
C -2.642767 2.875442 -1.565252
H -2.567913 3.386185 -2.523986
C -3.625550 3.270255 -0.661898
C 0.936129 2.509913 0.578552
H -0.103409 2.772675 0.735656
F -3.561529 -2.821501 -1.803249
B -0.890391 -0.064784 0.245044
C 1.187542 -2.335814 -0.537003
H 0.180394 -2.731645 -0.589560
C -0.968362 -1.883828 2.073488
C -2.471885 -2.183977 0.211412
C 3.283078 3.164646 0.543789
C 3.588114 -2.685284 -0.762344
C 1.921409 3.472466 0.726674
H 1.653881 4.489668 0.996328
C -0.694905 1.552014 -2.325124
H -1.072880 1.813565 -3.317820
H -0.381441 0.507676 -2.341376
H 0.204313 2.155970 -2.148232
F -3.993854 -0.838764 -1.037394
C -3.026600 0.865992 2.204165
H -3.687514 1.456351 2.844726
H -2.077971 0.732251 2.731843
H -3.474167 -0.127877 2.087804
C -4.596405 4.367420 -0.999168
H -5.528153 3.946359 -1.397517
H -4.188393 5.041750 -1.757464
H -4.857779 4.952229 -0.111902
C 0.136584 -1.174366 2.817044
H 0.133710 -1.467004 3.870269
H 0.053995 -0.084838 2.764588
H 1.116311 -1.437450 2.398753
C 2.265729 -3.167664 -0.793073
H 2.102897 -4.213226 -1.036185
C -3.012706 -3.324580 0.800963
H -3.792977 -3.885621 0.298236
C -3.016165 -1.778044 -1.130822
C -1.526103 -3.021986 2.660439
H -1.155369 -3.349473 3.628844
C -2.538845 -3.739492 2.037667
H -2.955926 -4.623002 2.511836
O 4.548819 -3.618703 -1.031629
O 4.140962 4.213538 0.720917
C 5.536971 3.953444 0.555446
H 5.756074 3.603536 -0.461550
H 6.040541 4.905122 0.730989
H 5.890125 3.211272 1.282842
C 5.909789 -3.181238 -1.018290
H 6.188291 -2.786224 -0.032890
H 6.509185 -4.065208 -1.240546
H 6.087330 -2.415499 -1.784416
67
CONFORMER 3 -1727.664127
N 0.577786 0.132280 0.090052
C -1.841382 1.111302 -0.047806
C 2.677745 1.102285 0.065252
C 2.832567 -0.308657 -0.193980
F -1.906434 -1.347537 -1.898031
C 1.301610 1.344274 0.224345
C 1.539408 -0.875183 -0.166917
C -1.335652 -1.433122 0.870517
C -1.776069 1.784944 -1.294293
C -2.880936 1.465118 0.848891
C 3.620181 2.128174 0.189903
H 4.674730 1.911865 0.062903
C -3.791515 2.463006 0.509320
H -4.566813 2.736609 1.222919
C 3.951949 -1.089932 -0.457939
H 4.950960 -0.664421 -0.484895
C -2.729381 2.755127 -1.610205
H -2.673683 3.249889 -2.578578
C -3.740805 3.113632 -0.723492
C 0.850467 2.620714 0.562652
H -0.200582 2.828028 0.726186
F -3.314606 -2.993589 -1.755345
B -0.837791 -0.050751 0.273023
C 1.361866 -2.222715 -0.453733
H 0.378359 -2.676039 -0.485856
C -0.849438 -1.833616 2.138391
C -2.311979 -2.246523 0.265858
C 3.156516 3.405271 0.489056
C 3.772222 -2.450799 -0.704407
C 1.781654 3.639679 0.680718
H 1.459903 4.645594 0.932978
C -0.705240 1.525908 -2.327293
H -1.085457 1.753562 -3.327423
H -0.339627 0.498515 -2.324827
H 0.161228 2.176125 -2.151141
F -3.888751 -1.026099 -1.044229
C -3.032523 0.809962 2.199657
H -3.732550 1.374918 2.821251
H -2.081590 0.746423 2.736248
H -3.418412 -0.211618 2.104642
C -4.767451 4.148191 -1.091870
H -5.670957 3.668153 -1.488600
H -4.390434 4.828171 -1.861107
H -5.068961 4.736189 -0.219528
C 0.215588 -1.058792 2.874812
H 0.220095 -1.331494 3.933362
H 0.081808 0.024317 2.801113
H 1.209068 -1.282662 2.466371
C 2.483823 -3.010314 -0.708464
H 2.336514 -4.061920 -0.923403
C -2.809488 -3.395720 0.877037
H -3.556148 -4.003671 0.377710
C -2.851749 -1.902811 -1.095293
C -1.363602 -2.980829 2.746756
H -0.991095 -3.267556 3.727292
C -2.335813 -3.757799 2.130175
H -2.720274 -4.646683 2.621581
O 4.913354 -3.162810 -0.949693
O 3.955994 4.503815 0.633144
C 5.362095 4.318453 0.451956
H 5.585832 3.956094 -0.559593
H 5.813380 5.301076 0.596421
H 5.767469 3.616040 1.191500
C 4.779319 -4.558446 -1.231596
H 4.178150 -4.725277 -2.134237
H 5.793383 -4.925525 -1.396664
H 4.329824 -5.093666 -0.385566
67
CONFORMER 2 -1727.663900
N 0.587595 0.006379 0.029651
C -1.787422 1.091996 -0.072293
C 2.736001 0.868697 0.017167
C 2.817528 -0.549053 -0.238521
F -2.007299 -1.363932 -1.918319
C 1.367484 1.183714 0.166136
C 1.501889 -1.045168 -0.221242
C -1.379746 -1.472315 0.842104
C -1.713451 1.759642 -1.321506
C -2.793853 1.493707 0.841405
C 3.716033 1.846854 0.148089
H 4.771259 1.614111 0.037786
C -3.663897 2.531698 0.515101
H -4.413829 2.841147 1.241058
C 3.909874 -1.384585 -0.490548
H 4.913780 -0.975690 -0.499242
C -2.627005 2.771261 -1.623606
H -2.566210 3.260854 -2.594319
C -3.605544 3.176865 -0.720063
C 0.982466 2.477909 0.492527
H -0.058105 2.739779 0.644540
F -3.499206 -2.931059 -1.737071
B -0.831930 -0.113783 0.233762
C 1.254668 -2.387088 -0.512303
H 0.249137 -2.788073 -0.555368
C -0.885957 -1.895177 2.099744
C -2.402067 -2.242352 0.256414
C 3.321300 3.151636 0.439704
C 3.656398 -2.731172 -0.734591
C 1.962743 3.461134 0.617371
H 1.651546 4.469807 0.861457
C -0.672288 1.450083 -2.370865
H -1.056139 1.696185 -3.365210
H -0.356618 0.406234 -2.373333
H 0.226744 2.057938 -2.207149
F -3.944737 -0.936877 -1.009447
C -2.953656 0.846057 2.194702
H -3.612988 1.445137 2.828757
H -1.997863 0.733610 2.714343
H -3.392869 -0.154438 2.106862
C -4.591286 4.255164 -1.074711
H -5.507876 3.815941 -1.488395
H -4.183940 4.935843 -1.827830
H -4.878397 4.836293 -0.193120
C 0.221884 -1.165329 2.818732
H 0.230335 -1.436801 3.877568
H 0.132975 -0.077524 2.745130
H 1.199135 -1.431455 2.396564
C 2.336127 -3.219431 -0.752584
H 2.177244 -4.270482 -0.973741
C -2.933417 -3.372111 0.875008
H -3.714768 -3.947314 0.390294
C -2.958816 -1.868966 -1.090126
C -1.434287 -3.022434 2.715832
H -1.054493 -3.326789 3.688234
C -2.448686 -3.757750 2.116908
H -2.858313 -4.632359 2.613535
O 4.620722 -3.665574 -0.985731
O 4.332552 4.065997 0.547470
C 3.978666 5.414647 0.865063
H 3.477834 5.475032 1.839620
H 4.919389 5.965852 0.904645
H 3.332504 5.848841 0.091621
C 5.979750 -3.221168 -0.986147
H 6.259092 -2.803211 -0.010561
H 6.582730 -4.106933 -1.190741
H 6.151026 -2.471596 -1.769427
67
CONFORMER 8 -1727.663835
N -0.272933 0.069355 -0.189371
C 2.203608 0.850936 -0.457561
C -2.239447 1.252153 0.077865
C -2.565275 -0.047598 -0.454047
F 0.654156 -0.547972 2.445845
C -0.841005 1.296781 0.222924
C -1.353700 -0.749194 -0.597821
C 1.538838 -1.780230 0.012010
C 3.395123 0.964771 0.302934
C 2.034007 1.723388 -1.565355
C -3.044627 2.333516 0.453242
H -4.120657 2.275209 0.335100
C 3.010853 2.675917 -1.858128
H 2.868547 3.327818 -2.718490
C -3.788340 -0.622798 -0.815596
H -4.707901 -0.061942 -0.692524
C 4.333927 1.947515 -0.008698
H 5.230202 2.034047 0.602985
C 4.161548 2.814964 -1.086165
C -0.227415 2.410384 0.796485
H 0.844148 2.450007 0.955351
F -0.916966 -2.025436 2.147632
B 1.130506 -0.261958 -0.185630
C -1.346037 -2.026675 -1.157914
H -0.427000 -2.578664 -1.315894
C 2.279657 -2.451718 -0.986599
C 1.207378 -2.504526 1.174600
C -2.419284 3.456504 0.985688
C -3.773213 -1.912985 -1.335775
C -1.022007 3.484717 1.160852
H -0.575110 4.370384 1.602181
C 3.688822 0.070367 1.481489
H 3.716387 -0.983856 1.187831
H 2.929219 0.165555 2.262406
H 4.656982 0.325104 1.920446
F 0.728047 -2.441160 3.500241
C 0.840027 1.667923 -2.489978
H 1.090875 2.124246 -3.451617
H -0.009527 2.222800 -2.073442
H 0.491801 0.649041 -2.677969
C 5.208501 3.837425 -1.430297
H 5.985103 3.394270 -2.066507
H 5.702535 4.217739 -0.531120
H 4.776778 4.680280 -1.977680
C 2.676164 -1.758134 -2.264721
H 3.105896 -2.471431 -2.972632
H 3.414721 -0.972148 -2.074041
H 1.816617 -1.280275 -2.747189
C -2.557179 -2.599985 -1.510980
H -2.584663 -3.597936 -1.937877
C 1.570637 -3.840515 1.340643
H 1.304627 -4.371477 2.248377
C 0.425694 -1.878652 2.303019
C 2.630130 -3.791751 -0.812556
H 3.187220 -4.298019 -1.597053
C 2.280272 -4.486264 0.338593
H 2.563780 -5.527701 0.458501
O -3.072929 4.587179 1.388561
O -4.887686 -2.603827 -1.722807
C -4.494928 4.608600 1.246091
H -4.965074 3.818197 1.845278
H -4.816771 5.584424 1.612708
H -4.789347 4.495854 0.194676
C -6.149995 -1.953975 -1.559259
H -6.205873 -1.038276 -2.162027
H -6.899633 -2.665885 -1.907702
H -6.335987 -1.710798 -0.505187
67
CONFORMER 6 -1727.663524
N -0.322808 0.059955 -0.179702
C 2.231712 0.486005 -0.494954
C -2.103486 1.524174 0.015642
C -2.607741 0.262578 -0.470401
F 0.569616 -0.587711 2.470929
C -0.709618 1.373125 0.177824
C -1.509521 -0.611251 -0.566802
C 1.217058 -2.014098 0.074093
C 3.432120 0.482964 0.259182
C 2.170367 1.313952 -1.647008
C -2.735402 2.720053 0.340352
H -3.807905 2.848325 0.225504
C 3.263005 2.110082 -1.991864
H 3.201832 2.727910 -2.886389
C -3.897385 -0.141981 -0.829015
H -4.724825 0.553189 -0.744152
C 4.492453 1.311535 -0.107293
H 5.397026 1.309891 0.498469
C 4.429100 2.134339 -1.230412
C 0.050050 2.405938 0.711469
H 1.115463 2.298001 0.880644
F -1.215709 -1.811649 2.230851
B 1.021212 -0.460439 -0.171306
C -1.684503 -1.900563 -1.070338
H -0.855958 -2.589021 -1.187418
C 1.838834 -2.818670 -0.907169
C 0.800147 -2.644063 1.263865
C -1.962679 3.768336 0.838393
C -4.066634 -1.441233 -1.297138
C -0.579618 3.608135 1.028852
H 0.020250 4.412729 1.437012
C 3.603667 -0.361636 1.496761
H 3.380225 -1.414890 1.302838
H 2.935827 -0.034372 2.299645
H 4.630127 -0.293362 1.866692
F 0.357852 -2.434020 3.588657
C 0.969852 1.371828 -2.562946
H 1.267202 1.743571 -3.547438
H 0.205354 2.053085 -2.169369
H 0.487883 0.400192 -2.698068
C 5.600630 2.986326 -1.632428
H 6.304375 2.409065 -2.245313
H 6.149818 3.344570 -0.756452
H 5.279961 3.848771 -2.223874
C 2.305879 -2.235502 -2.215945
H 2.632764 -3.026504 -2.895678
H 3.140003 -1.541698 -2.066686
H 1.506984 -1.673742 -2.712402
C -2.962764 -2.305472 -1.420337
H -3.130961 -3.306533 -1.805774
C 0.968998 -4.011941 1.473977
H 0.641793 -4.468085 2.402179
C 0.134766 -1.870470 2.374828
C 1.995349 -4.188689 -0.688513
H 2.462870 -4.796321 -1.459469
C 1.564959 -4.786559 0.489235
H 1.697554 -5.853345 0.643183
O -2.643971 4.917774 1.130512
O -5.265353 -1.976010 -1.678317
C -1.899940 6.014741 1.666413
H -1.127518 6.353109 0.964134
H -2.624550 6.815334 1.822906
H -1.435194 5.750172 2.624780
C -6.417177 -1.134861 -1.581761
H -6.316418 -0.250205 -2.223602
H -7.258042 -1.740015 -1.923735
H -6.590073 -0.818023 -0.545183
67
CONFORMER 7 -1727.663503
N -0.283438 0.164975 -0.145205
C 2.284933 0.501736 -0.469620
C -2.007598 1.691823 0.059858
C -2.563222 0.449776 -0.420106
F 0.593009 -0.510068 2.499191
C -0.624841 1.490469 0.212554
C -1.494364 -0.467823 -0.523316
C 1.187153 -1.960224 0.099739
C 3.491417 0.440761 0.273518
C 2.246318 1.349618 -1.608055
C -2.606846 2.912829 0.386271
H -3.676117 3.041132 0.263085
C 3.363337 2.114536 -1.945945
H 3.317654 2.749601 -2.829249
C -3.859220 0.082754 -0.765548
H -4.688168 0.780581 -0.689258
C 4.575943 1.240917 -0.084227
H 5.483993 1.196923 0.514633
C 4.533050 2.087550 -1.190827
C 0.178333 2.498740 0.745747
H 1.239739 2.352297 0.910494
F -1.216315 -1.702257 2.284194
B 1.042089 -0.400930 -0.144594
C -1.719951 -1.746432 -1.016717
H -0.917458 -2.464475 -1.136798
C 1.769530 -2.783522 -0.890031
C 0.770318 -2.576087 1.296440
C -1.791104 3.926818 0.878551
C -4.085785 -1.213581 -1.225954
C -0.411375 3.711647 1.061748
H 0.186882 4.519840 1.471471
C 3.649369 -0.444799 1.484294
H 3.451551 -1.494060 1.243988
H 2.957829 -0.162988 2.283549
H 4.666063 -0.372893 1.879537
F 0.361841 -2.348631 3.625778
C 1.045589 1.463575 -2.518604
H 1.356054 1.822642 -3.503806
H 0.315351 2.179757 -2.121861
H 0.518499 0.515724 -2.652887
C 5.729175 2.909497 -1.582385
H 6.413136 2.321093 -2.206967
H 6.291442 3.235610 -0.702173
H 5.434045 3.791462 -2.158136
C 2.225717 -2.214501 -2.208831
H 2.524609 -3.013934 -2.891587
H 3.075617 -1.536564 -2.076770
H 1.428682 -1.638763 -2.692635
C -3.020047 -2.118656 -1.356575
H -3.187000 -3.122091 -1.729583
C 0.906639 -3.947627 1.507569
H 0.580937 -4.393088 2.441490
C 0.134745 -1.785110 2.412638
C 1.894367 -4.156432 -0.670171
H 2.333300 -4.777966 -1.446841
C 1.468513 -4.739667 0.516686
H 1.577080 -5.808935 0.672304
O -2.233290 5.170231 1.233159
O -5.383725 -1.511788 -1.539382
C -3.629368 5.437077 1.079300
H -4.231934 4.765252 1.703912
H -3.773837 6.467625 1.406856
H -3.937747 5.337862 0.030614
C -5.668306 -2.832045 -2.008035
H -5.401054 -3.586537 -1.257213
H -6.744947 -2.858502 -2.183020
H -5.140714 -3.044480 -2.946690
67
CONFORMER 1 -1727.663323
N 0.622923 0.126956 0.041053
C -1.851320 0.961582 -0.082726
C 2.671416 1.208337 0.000588
C 2.900770 -0.198729 -0.230640
F -1.799629 -1.546522 -1.871741
C 1.278653 1.380795 0.151140
C 1.639657 -0.831459 -0.194522
C -1.180851 -1.527903 0.886941
C -1.840848 1.612525 -1.343103
C -2.897363 1.274533 0.821550
C 3.544913 2.284147 0.112401
H 4.618211 2.159796 0.001446
C -3.867119 2.212956 0.475888
H -4.647864 2.455957 1.194585
C 4.060702 -0.924091 -0.475387
H 5.035494 -0.446104 -0.507856
C -2.850819 2.522132 -1.663496
H -2.835897 2.999812 -2.641878
C -3.868917 2.841266 -0.769363
C 0.762151 2.633158 0.459321
H -0.299522 2.787699 0.612601
F -3.104967 -3.269224 -1.666417
B -0.777059 -0.133058 0.247709
C 1.534933 -2.192263 -0.453435
H 0.577263 -2.698216 -0.477761
C -0.649758 -1.864406 2.155205
C -2.109801 -2.418544 0.317908
C 3.017970 3.545553 0.386376
C 3.954833 -2.297774 -0.693086
C 1.635263 3.714832 0.564853
H 1.221464 4.689312 0.795303
C -0.771568 1.391321 -2.386189
H -1.171230 1.597127 -3.383378
H -0.365216 0.379211 -2.381631
H 0.070311 2.076177 -2.222921
F -3.780899 -1.323571 -0.985706
C -2.994462 0.638397 2.186552
H -3.729199 1.165150 2.801622
H -2.037879 0.654927 2.716883
H -3.306814 -0.409664 2.115626
C -4.956900 3.809093 -1.143141
H -5.836212 3.271538 -1.519966
H -4.628045 4.494695 -1.929327
H -5.281300 4.395417 -0.277916
C 0.368332 -1.000205 2.857998
H 0.400751 -1.242309 3.923529
H 0.161085 0.068993 2.756585
H 1.370934 -1.168961 2.445313
C 2.698026 -2.924442 -0.688802
H 2.607356 -3.986755 -0.881620
C -2.516778 -3.585331 0.961968
H -3.228044 -4.253732 0.488963
C -2.695313 -2.139032 -1.038730
C -1.073029 -3.030525 2.796675
H -0.665859 -3.268871 3.776357
C -1.997990 -3.886714 2.213318
H -2.311461 -4.789462 2.729227
O 5.133375 -2.952403 -0.918783
O 3.929493 4.560667 0.477071
C 3.439295 5.870693 0.774179
H 2.938967 5.896165 1.750573
H 4.318166 6.516686 0.799168
H 2.748725 6.222725 -0.002602
C 5.077460 -4.360742 -1.160617
H 4.493168 -4.586849 -2.061529
H 6.111199 -4.676428 -1.309019
H 4.651600 -4.894892 -0.301810
67
CONFORMER 5 -1727.662598
N -0.292296 0.249082 -0.177258
C 2.249100 -0.252431 -0.516582
C -1.453624 2.244008 0.006830
C -2.377780 1.223785 -0.429562
F 0.343953 -0.593805 2.475337
C -0.194113 1.623892 0.146862
C -1.648862 0.018103 -0.521018
C 0.437665 -2.224163 0.124093
C 3.381174 -0.670999 0.227541
C 2.470174 0.521763 -1.686459
C -1.625251 3.591258 0.304312
H -2.590816 4.078697 0.204934
C 3.769753 0.868488 -2.057821
H 3.919204 1.451953 -2.964882
C -3.729662 1.271759 -0.749152
H -4.297792 2.195087 -0.681641
C 4.661564 -0.282728 -0.165931
H 5.514878 -0.596662 0.432737
C 4.879181 0.487629 -1.306819
C 0.889628 2.343143 0.633639
H 1.857091 1.878647 0.786453
F -1.744993 -1.189544 2.331850
B 0.787096 -0.704569 -0.162811
C -2.270299 -1.136669 -0.979165
H -1.732751 -2.070557 -1.093143
C 0.722352 -3.213999 -0.843201
C -0.142067 -2.647303 1.336501
C -0.524606 4.320115 0.753557
C -4.357545 0.100973 -1.172492
C 0.722530 3.696072 0.923912
H 1.574382 4.253159 1.295248
C 3.260878 -1.501921 1.480547
H 2.707595 -2.428517 1.300212
H 2.732477 -0.960739 2.271297
H 4.251734 -1.765590 1.859601
F -0.396861 -2.248728 3.663784
C 1.355765 0.989463 -2.593485
H 1.753179 1.225355 -3.584538
H 0.883281 1.898551 -2.201590
H 0.561998 0.247460 -2.713346
C 6.271830 0.856758 -1.736274
H 6.709642 0.059381 -2.350008
H 6.928009 1.000090 -0.872535
H 6.274081 1.771778 -2.335636
C 1.332907 -2.854286 -2.173312
H 1.339125 -3.719649 -2.841006
H 2.363483 -2.502877 -2.054752
H 0.775760 -2.050947 -2.667841
C -3.628216 -1.092729 -1.293157
H -4.105598 -2.001771 -1.639213
C -0.449412 -3.985276 1.581362
H -0.892246 -4.281262 2.526468
C -0.478477 -1.672692 2.437566
C 0.403445 -4.549281 -0.589872
H 0.615946 -5.296175 -1.350931
C -0.179079 -4.938130 0.609991
H -0.417765 -5.981948 0.791129
O -0.759319 5.640732 1.020030
O -5.689385 0.214973 -1.462232
C 0.334130 6.428174 1.498148
H 1.151876 6.458982 0.766893
H -0.065118 7.433653 1.639687
H 0.711036 6.046390 2.455538
C -6.379691 -0.961803 -1.889204
H -6.343650 -1.744097 -1.120396
H -7.414825 -0.656305 -2.049302
H -5.963998 -1.349402 -2.828127
{
"0": {
"functional": "r2SCAN-3c",
"basis": "def2-mTZVPP",
"solvent": {
"solvent": "CHCl3",
"smd": false
},
"mult": 1,
"charge": 0,
"opt": true,
"freq": true,
"no_prune": true,
"comment": "Opt Freq S0"
},
"1": {
"functional": "CAM-B3LYP D4",
"basis": "def2-TZVPP",
"solvent": {
"solvent": "CHCl3",
"smd": false
},
"mult": 1,
"charge": 0,
"no_prune": true,
"comment": "SP S0"
},
"2": {
"functional": "r2SCAN-3c",
"basis": "def2-mTZVPP",
"solvent": {
"solvent": "CHCl3",
"smd": false
},
"calculator": "orca",
"mult": 1,
"charge": 0,
"opt": true,
"freq": true,
"read_orbitals": "2",
"add_input": "\n! DeltaSCF UKS FreezeAndRelease SCFCheckGrad VerySlowConv\n %scf alphaconf 0,1 end",
"no_prune": true,
"comment": "Opt Freq S1"
},
"4": {
"functional": "CAM-B3LYP D4",
"basis": "def2-TZVPP",
"solvent": {
"solvent": "CHCl3",
"smd": false
},
"calculator": "orca",
"mult": 1,
"charge": 0,
"opt": false,
"freq": false,
"no_prune": true,
"comment": "Prepare SP S1"
},
"5": {
"functional": "CAM-B3LYP D4",
"basis": "def2-TZVPP",
"solvent": {
"solvent": "CHCl3",
"smd": false
},
"mult": 1,
"charge": 0,
"read_orbitals": "4",
"add_input": "\n! DeltaSCF UKS FreezeAndRelease SCFCheckGrad\n %scf alphaconf 0,1 end %pal nprocs_group 4 end",
"no_prune": true,
"comment": "SP S1"
},
"6": {
"functional": "r2SCAN-3c",
"basis": "def2-mTZVPP",
"solvent": {
"solvent": "CHCl3",
"smd": false
},
"mult": 3,
"charge": 0,
"opt": true,
"freq": true,
"no_prune": true,
"comment": "Opt Freq T1"
},
"7": {
"functional": "CAM-B3LYP D4",
"basis": "def2-TZVPP",
"solvent": {
"solvent": "CHCl3",
"smd": false
},
"calculator": "orca",
"mult": 3,
"charge": 0,
"no_prune": true,
"comment": "SP T1"
}
}
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--- Andrea Pellegrini ---
MIT license
v. 1.0.0
GitHub: https://github.com/andre-cloud/Ensemble_Analyser.git
======================================================================
Calculation Input
======================================================================
Ensemble: 8 confromer(s)
Protocols: 8
Temperature: 298.15 K
CPU cores: 44
Protocol Steps:
000. → r2scan-3c/def2-mTZVPP [CPCM(CHCl3)] | FREQ | Opt Freq S0
thrG : 0.5 kcal/mol
thrB : 5e-05 cm-1
thrGMAX : 3.75 kcal/mol
001. → CAM-B3LYP D4/def2-tzvpp [CPCM(CHCl3)] | SP | SP S0
thrG : 0.25 kcal/mol
thrB : 1e-05 cm-1
thrGMAX : 6 kcal/mol
002. → r2scan-3c/def2-mTZVPP [CPCM(CHCl3)] | SP | Prep Opt S1
thrG : 0.25 kcal/mol
thrB : 1e-05 cm-1
thrGMAX : 6 kcal/mol
003. → r2scan-3c/def2-mTZVPP [CPCM(CHCl3)] | OPT+FREQ | Opt Freq S1
thrG : 0.5 kcal/mol
thrB : 5e-05 cm-1
thrGMAX : 3.5 kcal/mol
004. → CAM-B3LYP D4/def2-tzvpp [CPCM(CHCl3)] | SP | Prepare SP S1
thrG : 0.25 kcal/mol
thrB : 1e-05 cm-1
thrGMAX : 6 kcal/mol
005. → CAM-B3LYP D4/def2-tzvpp [CPCM(CHCl3)] | SP | SP S1
thrG : 0.25 kcal/mol
thrB : 1e-05 cm-1
thrGMAX : 6 kcal/mol
006. → r2scan-3c/def2-mTZVPP [CPCM(CHCl3)] | OPT+FREQ | Opt Freq T1
thrG : 0.5 kcal/mol
thrB : 5e-05 cm-1
thrGMAX : 3.5 kcal/mol
007. → CAM-B3LYP D4/def2-tzvpp [CPCM(CHCl3)] | SP | SP T1
thrG : 0.25 kcal/mol
thrB : 1e-05 cm-1
thrGMAX : 6 kcal/mol
======================================================================
======================================================================
PROTOCOL 0 - FREQ
======================================================================
Level: r2scan-3c/def2-mTZVPP
Active conformers: 8
======================================================================
001. → CONF 001 | Protocol 0
✓ E = -1728.12934499 Eh | Time: 1581.5s | Imag. Freq 0
002. → CONF 002 | Protocol 0
✓ E = -1728.12854045 Eh | Time: 1583.1s | Imag. Freq 0
003. → CONF 003 | Protocol 0
✓ E = -1728.12849328 Eh | Time: 1589.8s | Imag. Freq 0
004. → CONF 004 | Protocol 0
✓ E = -1728.12758964 Eh | Time: 1609.5s | Imag. Freq 0
005. → CONF 005 | Protocol 0
✓ E = -1728.12671335 Eh | Time: 1633.5s | Imag. Freq 0
006. → CONF 006 | Protocol 0
✓ E = -1728.12675317 Eh | Time: 1618.8s | Imag. Freq 0
007. → CONF 007 | Protocol 0
✓ E = -1728.12767174 Eh | Time: 1599.7s | Imag. Freq 0
008. → CONF 008 | Protocol 0
✓ E = -1728.12577442 Eh | Time: 1625.5s | Imag. Freq 0
Total elapsed time for protocol 0: 3:34:01.706283
**********************************************************************
Summary Before Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
1 -1728.129344993753 0.4643884005147356 -1727.6649565932382 0.00547 nan nan 1581.54
2 -1728.128540446828 0.46415237165479084 -1727.6643880751733 0.00539 nan nan 1583.10
3 -1728.128493283893 0.4643394901077045 -1727.6641537937853 0.00539 nan nan 1589.80
4 -1728.127589638509 0.46348358969589754 -1727.6641060488132 0.00544 nan nan 1609.47
5 -1728.126713346781 0.46288169984927663 -1727.6638316469316 0.00538 nan nan 1633.45
6 -1728.126753173986 0.4629537533155599 -1727.6637994206703 0.00538 nan nan 1618.84
7 -1728.127671735997 0.4640834731985706 -1727.6635882627984 0.00534 nan nan 1599.67
8 -1728.125774419955 0.4628592318797473 -1727.6629151880752 0.00536 nan nan 1625.47
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Pruning sequence
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
⊗ Pruning skipped for Protocol Step 0.
✓ Pruning completed in 0.0004s
Initial: 8 → Final: 8 (100.0% retained)
Deactivated: 0
**********************************************************************
Summary After Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
1 -1728.129344993753 0.4643884005147356 -1727.6649565932382 0.00547 0.00 30.05 1581.54
2 -1728.128540446828 0.46415237165479084 -1727.6643880751733 0.00539 0.36 16.45 1583.10
3 -1728.128493283893 0.4643394901077045 -1727.6641537937853 0.00539 0.50 12.84 1589.80
4 -1728.127589638509 0.46348358969589754 -1727.6641060488132 0.00544 0.53 12.20 1609.47
5 -1728.126713346781 0.46288169984927663 -1727.6638316469316 0.00538 0.71 9.12 1633.45
6 -1728.126753173986 0.4629537533155599 -1727.6637994206703 0.00538 0.73 8.82 1618.84
7 -1728.127671735997 0.4640834731985706 -1727.6635882627984 0.00534 0.86 7.05 1599.67
8 -1728.125774419955 0.4628592318797473 -1727.6629151880752 0.00536 1.28 3.46 1625.47
**************************************************
Energetic Summary of the active conformers
**************************************************
Conformer ∆E [Eh] Boltzamnn Pop. on ∆E ∆(E+ZPVE) [Eh] Boltzamnn Pop. on ∆(E+ZPVE) ∆H [Eh] Boltzamnn Pop. on ∆H ∆G [Eh] Boltzamnn Pop. on ∆G
----------- ------------------ ---------------------- ------------------- ----------------------------- ------------------- ---------------------- ------------------- ----------------------
Conf 1 -1728.129344993753 43.37 -1727.600515537341 38.91 -1727.5685153577297 38.67 -1727.6649565932382 30.05
Conf 2 -1728.128540446828 18.49 -1727.5997942118795 18.12 -1727.5678183580287 18.47 -1727.6643880751733 16.45
Conf 3 -1728.128493283893 17.59 -1727.599719004701 16.73 -1727.5677141667413 16.54 -1727.6641537937853 12.84
Conf 4 -1728.127589638509 6.75 -1727.5990624038145 8.34 -1727.5670517583333 8.20 -1727.6641060488132 12.20
Conf 5 -1728.126713346781 2.67 -1727.5984336577806 4.29 -1727.56642963353 4.24 -1727.6638316469316 9.12
Conf 6 -1728.126753173986 2.78 -1727.5984250967051 4.25 -1727.5664242700939 4.22 -1727.6637994206703 8.82
Conf 7 -1728.127671735997 7.36 -1727.599002229734 7.83 -1727.5670354656186 8.06 -1727.6635882627984 7.05
Conf 8 -1728.125774419955 0.99 -1727.5974601711516 1.53 -1727.5655086868364 1.60 -1727.6629151880752 3.46
**************************************************
Ensemble Average Energies
**************************************************
T [K] E_av [Eh] E+ZPVE_av [Eh] H_av [Eh] G_av [Eh]
------- ------------------ ------------------- ------------------- ------------------
298.15 -1728.128627146053 -1727.5997871341465 -1727.5677900551857 -1727.664284479933
----------------------------------------
Spectra convolution
----------------------------------------
-----------------------------------
IR Spectra convolution
-----------------------------------
Using default parameters, Reference IR Spectra not found
Shift: 1 FWHM: 10
-----------------------------------
VCD Spectra convolution
-----------------------------------
Using default parameters, Reference VCD Spectra not found
Shift: 1 FWHM: 10
⊗ No calculation of UV graphs. Skipping
⊗ No calculation of ECD graphs. Skipping
✓ Sprectra convolution completed in 0.5504s
Protocol 0 completed in 3:34:02.270130
Active: 8 | Deactivated: 0
======================================================================
END PROTOCOL 0
======================================================================
======================================================================
PROTOCOL 1 - SP
======================================================================
Level: CAM-B3LYP D4/def2-tzvpp
Active conformers: 8
======================================================================
001. → CONF 001 | Protocol 1
✓ E = -1728.35065434 Eh | Time: 314.4s
002. → CONF 002 | Protocol 1
✓ E = -1728.34988958 Eh | Time: 314.2s
003. → CONF 003 | Protocol 1
✓ E = -1728.34982432 Eh | Time: 314.6s
004. → CONF 004 | Protocol 1
✓ E = -1728.34945795 Eh | Time: 314.4s
005. → CONF 005 | Protocol 1
✓ E = -1728.34864070 Eh | Time: 313.8s
006. → CONF 006 | Protocol 1
✓ E = -1728.34864820 Eh | Time: 313.7s
007. → CONF 007 | Protocol 1
✓ E = -1728.34902291 Eh | Time: 319.0s
008. → CONF 008 | Protocol 1
✓ E = -1728.34771914 Eh | Time: 320.6s
Total elapsed time for protocol 1: 0:42:05.043164
**********************************************************************
Summary Before Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
1 -1728.350654340839 0.4643884005147356 -1727.8862659403242 0.00547 nan nan 314.37
2 -1728.34988957631 0.46415237165479084 -1727.8857372046552 0.00539 nan nan 314.24
3 -1728.349824318298 0.4643394901077045 -1727.8854848281903 0.00539 nan nan 314.59
4 -1728.349457952494 0.46348358969589754 -1727.8859743627982 0.00544 nan nan 314.35
5 -1728.348640702173 0.46288169984927663 -1727.8857590023238 0.00538 nan nan 313.84
6 -1728.348648203038 0.4629537533155599 -1727.8856944497225 0.00538 nan nan 313.70
7 -1728.349022912871 0.4640834731985706 -1727.8849394396725 0.00534 nan nan 318.97
8 -1728.347719135403 0.4628592318797473 -1727.8848599035232 0.00536 nan nan 320.63
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Pruning sequence
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
⊗ Pruning skipped for Protocol Step 1.
✓ Pruning completed in 0.0005s
Initial: 8 → Final: 8 (100.0% retained)
Deactivated: 0
**********************************************************************
Summary After Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
1 -1728.350654340839 0.4643884005147356 -1727.8862659403242 0.00547 0.00 23.02 314.37
4 -1728.349457952494 0.46348358969589754 -1727.8859743627982 0.00544 0.18 16.91 314.35
5 -1728.348640702173 0.46288169984927663 -1727.8857590023238 0.00538 0.32 13.46 313.84
2 -1728.34988957631 0.46415237165479084 -1727.8857372046552 0.00539 0.33 13.15 314.24
6 -1728.348648203038 0.4629537533155599 -1727.8856944497225 0.00538 0.36 12.57 313.70
3 -1728.349824318298 0.4643394901077045 -1727.8854848281903 0.00539 0.49 10.06 314.59
7 -1728.349022912871 0.4640834731985706 -1727.8849394396725 0.00534 0.83 5.65 318.97
8 -1728.347719135403 0.4628592318797473 -1727.8848599035232 0.00536 0.88 5.19 320.63
**************************************************
Energetic Summary of the active conformers
**************************************************
Conformer ∆E [Eh] Boltzamnn Pop. on ∆E ∆(E+ZPVE) [Eh] Boltzamnn Pop. on ∆(E+ZPVE) ∆H [Eh] Boltzamnn Pop. on ∆H ∆G [Eh] Boltzamnn Pop. on ∆G
----------- ------------------ ---------------------- ------------------- ----------------------------- ------------------- ---------------------- ------------------- ----------------------
Conf 1 -1728.350654340839 38.45 -1727.8218248844269 33.16 -1727.7898247048156 32.98 -1727.8862659403242 23.02
Conf 4 -1728.349457952494 10.82 -1727.8209307177995 12.86 -1727.7889200723182 12.64 -1727.8859743627982 16.91
Conf 5 -1728.348640702173 4.55 -1727.8203610131727 7.03 -1727.7883569889223 6.96 -1727.8857590023238 13.46
Conf 2 -1728.34988957631 17.10 -1727.8211433413614 16.11 -1727.7891674875107 16.43 -1727.8857372046552 13.15
Conf 6 -1728.348648203038 4.59 -1727.8203201257572 6.73 -1727.788319299146 6.69 -1727.8856944497225 12.57
Conf 3 -1728.349824318298 15.95 -1727.821050039106 14.59 -1727.7890452011463 14.44 -1727.8854848281903 10.06
Conf 7 -1728.349022912871 6.82 -1727.820353406608 6.97 -1727.7883866424927 7.18 -1727.8849394396725 5.65
Conf 8 -1728.347719135403 1.71 -1727.8194048865996 2.55 -1727.7874534022844 2.67 -1727.8848599035232 5.19
**************************************************
Ensemble Average Energies
**************************************************
T [K] E_av [Eh] E+ZPVE_av [Eh] H_av [Eh] G_av [Eh]
------- ------------------- ------------------- ------------------- -------------------
298.15 -1728.3499163146412 -1727.8211185146529 -1727.7891201820985 -1727.8857806258009
----------------------------------------
Spectra convolution
----------------------------------------
⊗ No calculation of IR graphs. Skipping
⊗ No calculation of VCD graphs. Skipping
⊗ No calculation of UV graphs. Skipping
⊗ No calculation of ECD graphs. Skipping
✓ Sprectra convolution completed in 0.0020s
Protocol 1 completed in 0:42:05.057312
Active: 8 | Deactivated: 0
======================================================================
END PROTOCOL 1
======================================================================
======================================================================
PROTOCOL 2 - SP
======================================================================
Level: r2scan-3c/def2-mTZVPP
Active conformers: 8
======================================================================
001. → CONF 001 | Protocol 2
✓ E = -1728.12934488 Eh | Time: 208.5s
002. → CONF 002 | Protocol 2
✓ E = -1728.12854043 Eh | Time: 223.4s
003. → CONF 003 | Protocol 2
✓ E = -1728.12849328 Eh | Time: 217.4s
004. → CONF 004 | Protocol 2
✓ E = -1728.12758961 Eh | Time: 215.3s
005. → CONF 005 | Protocol 2
✓ E = -1728.12670945 Eh | Time: 215.5s
006. → CONF 006 | Protocol 2
✓ E = -1728.12675303 Eh | Time: 229.0s
007. → CONF 007 | Protocol 2
✓ E = -1728.12767169 Eh | Time: 256.3s
008. → CONF 008 | Protocol 2
✓ E = -1728.12577472 Eh | Time: 234.5s
Total elapsed time for protocol 2: 0:30:00.240956
**********************************************************************
Summary Before Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
1 -1728.129344884751 0.4643884005147356 -1727.6649564842362 0.00547 nan nan 208.45
2 -1728.128540429267 0.46415237165479084 -1727.6643880576123 0.00539 nan nan 223.37
3 -1728.128493284733 0.4643394901077045 -1727.6641537946252 0.00539 nan nan 217.39
4 -1728.127589614743 0.46348358969589754 -1727.6641060250472 0.00544 nan nan 215.33
5 -1728.126709453466 0.46288169984927663 -1727.6638277536167 0.00538 nan nan 215.48
6 -1728.126753029178 0.4629537533155599 -1727.6637992758624 0.00538 nan nan 229.05
7 -1728.127671687657 0.4640834731985706 -1727.6635882144585 0.00534 nan nan 256.25
8 -1728.125774717885 0.4628592318797473 -1727.6629154860052 0.00536 nan nan 234.54
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Pruning sequence
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
⊗ Pruning skipped for Protocol Step 2.
✓ Pruning completed in 0.0004s
Initial: 8 → Final: 8 (100.0% retained)
Deactivated: 0
**********************************************************************
Summary After Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
1 -1728.129344884751 0.4643884005147356 -1727.6649564842362 0.00547 0.00 30.06 208.45
2 -1728.128540429267 0.46415237165479084 -1727.6643880576123 0.00539 0.36 16.46 223.37
3 -1728.128493284733 0.4643394901077045 -1727.6641537946252 0.00539 0.50 12.84 217.39
4 -1728.127589614743 0.46348358969589754 -1727.6641060250472 0.00544 0.53 12.21 215.33
5 -1728.126709453466 0.46288169984927663 -1727.6638277536167 0.00538 0.71 9.09 215.48
6 -1728.126753029178 0.4629537533155599 -1727.6637992758624 0.00538 0.73 8.82 229.05
7 -1728.127671687657 0.4640834731985706 -1727.6635882144585 0.00534 0.86 7.05 256.25
8 -1728.125774717885 0.4628592318797473 -1727.6629154860052 0.00536 1.28 3.46 234.54
**************************************************
Energetic Summary of the active conformers
**************************************************
Conformer ∆E [Eh] Boltzamnn Pop. on ∆E ∆(E+ZPVE) [Eh] Boltzamnn Pop. on ∆(E+ZPVE) ∆H [Eh] Boltzamnn Pop. on ∆H ∆G [Eh] Boltzamnn Pop. on ∆G
----------- ------------------ ---------------------- ------------------- ----------------------------- ------------------- ---------------------- ------------------- ----------------------
Conf 1 -1728.129344884751 43.37 -1727.600515428339 38.92 -1727.5685152487276 38.67 -1727.6649564842362 30.06
Conf 2 -1728.128540429267 18.49 -1727.5997941943185 18.12 -1727.5678183404677 18.48 -1727.6643880576123 16.46
Conf 3 -1728.128493284733 17.59 -1727.599719005541 16.74 -1727.5677141675812 16.55 -1727.6641537946252 12.84
Conf 4 -1728.127589614743 6.75 -1727.5990623800485 8.35 -1727.5670517345673 8.20 -1727.6641060250472 12.21
Conf 5 -1728.126709453466 2.66 -1727.5984297644657 4.27 -1727.5664257402152 4.22 -1727.6638277536167 9.09
Conf 6 -1728.126753029178 2.78 -1727.5984249518972 4.25 -1727.566424125286 4.22 -1727.6637992758624 8.82
Conf 7 -1728.127671687657 7.37 -1727.599002181394 7.83 -1727.5670354172787 8.06 -1727.6635882144585 7.05
Conf 8 -1728.125774717885 0.99 -1727.5974604690816 1.53 -1727.5655089847664 1.60 -1727.6629154860052 3.46
**************************************************
Ensemble Average Energies
**************************************************
T [K] E_av [Eh] E+ZPVE_av [Eh] H_av [Eh] G_av [Eh]
------- ------------------- ----------------- ------------------- -------------------
298.15 -1728.1286271649926 -1727.59978712352 -1727.5677900453131 -1727.6642842228487
----------------------------------------
Spectra convolution
----------------------------------------
⊗ No calculation of IR graphs. Skipping
⊗ No calculation of VCD graphs. Skipping
⊗ No calculation of UV graphs. Skipping
⊗ No calculation of ECD graphs. Skipping
✓ Sprectra convolution completed in 0.0019s
Protocol 2 completed in 0:30:00.254830
Active: 8 | Deactivated: 0
======================================================================
END PROTOCOL 2
======================================================================
======================================================================
PROTOCOL 3 - OPT+FREQ
======================================================================
Level: r2scan-3c/def2-mTZVPP
Active conformers: 8
======================================================================
001. → CONF 001 | Protocol 3
✓ E = -1728.04140683 Eh | Time: 6634.1s | Imag. Freq 0
002. → CONF 002 | Protocol 3
✓ E = -1728.04165930 Eh | Time: 6830.2s | Imag. Freq 0
003. → CONF 003 | Protocol 3
✓ E = -1728.04129146 Eh | Time: 6773.4s | Imag. Freq 0
004. → CONF 004 | Protocol 3
✓ E = -1728.04171786 Eh | Time: 7575.0s | Imag. Freq 0
005. → CONF 005 | Protocol 3
✓ E = -1728.04042715 Eh | Time: 7017.5s | Imag. Freq 0
006. → CONF 006 | Protocol 3
✓ E = -1728.04358707 Eh | Time: 7056.2s | Imag. Freq 0
007. → CONF 007 | Protocol 3
✓ E = -1728.04601593 Eh | Time: 6992.8s | Imag. Freq 0
008. → CONF 008 | Protocol 3
✓ E = -1728.04377315 Eh | Time: 6974.5s | Imag. Freq 0
Total elapsed time for protocol 3: 15:30:54.374562
**********************************************************************
Summary Before Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
1 -1728.041406826134 0.46145336262543424 -1727.5799534635087 0.00539 nan nan 6634.07
2 -1728.04165929717 0.4614984638160422 -1727.580160833354 0.00532 nan nan 6830.17
3 -1728.041291456566 0.46185565147675334 -1727.5794358050891 0.00531 nan nan 6773.45
4 -1728.0417178556 0.4616746642841463 -1727.5800431913158 0.00540 nan nan 7574.96
5 -1728.040427150718 0.4617139149177092 -1727.5787132358003 0.00536 nan nan 7017.46
6 -1728.043587073986 0.4618092448538391 -1727.581777829132 0.00535 nan nan 7056.22
7 -1728.046015930756 0.4615604604316559 -1727.5844554703244 0.00527 nan nan 6992.78
8 -1728.043773153758 0.46186537522794424 -1727.58190777853 0.00533 nan nan 6974.55
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Pruning sequence
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
⊗ Pruning skipped for Protocol Step 3.
✓ Pruning completed in 0.0004s
Initial: 8 → Final: 8 (100.0% retained)
Deactivated: 0
**********************************************************************
Summary After Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
7 -1728.046015930756 0.4615604604316559 -1727.5844554703244 0.00527 0.00 86.11 6992.78
8 -1728.043773153758 0.46186537522794424 -1727.58190777853 0.00533 1.60 5.79 6974.55
6 -1728.043587073986 0.4618092448538391 -1727.581777829132 0.00535 1.68 5.04 7056.22
2 -1728.04165929717 0.4614984638160422 -1727.580160833354 0.00532 2.69 0.91 6830.17
4 -1728.0417178556 0.4616746642841463 -1727.5800431913158 0.00540 2.77 0.80 7574.96
1 -1728.041406826134 0.46145336262543424 -1727.5799534635087 0.00539 2.83 0.73 6634.07
3 -1728.041291456566 0.46185565147675334 -1727.5794358050891 0.00531 3.15 0.42 6773.45
5 -1728.040427150718 0.4617139149177092 -1727.5787132358003 0.00536 3.60 0.20 7017.46
**************************************************
Energetic Summary of the active conformers
**************************************************
Conformer ∆E [Eh] Boltzamnn Pop. on ∆E ∆(E+ZPVE) [Eh] Boltzamnn Pop. on ∆(E+ZPVE) ∆H [Eh] Boltzamnn Pop. on ∆H ∆G [Eh] Boltzamnn Pop. on ∆G
----------- ------------------ ---------------------- ------------------- ----------------------------- ------------------- ---------------------- ------------------- ----------------------
Conf 7 -1728.046015930756 82.89 -1727.52020750687 83.06 -1727.488097868265 84.54 -1727.5844554703244 86.11
Conf 8 -1728.043773153758 7.70 -1727.5179208751451 7.36 -1727.4857006922307 6.67 -1727.58190777853 5.79
Conf 6 -1728.043587073986 6.32 -1727.5177751872852 6.31 -1727.4855426284616 5.64 -1727.581777829132 5.04
Conf 2 -1728.04165929717 0.82 -1727.51587636598 0.84 -1727.483778778366 0.87 -1727.580160833354 0.91
Conf 4 -1728.0417178556 0.87 -1727.51597896139 0.94 -1727.483743247579 0.84 -1727.5800431913158 0.80
Conf 1 -1728.041406826134 0.63 -1727.5157428608575 0.73 -1727.4835959871739 0.72 -1727.5799534635087 0.73
Conf 3 -1728.041291456566 0.56 -1727.515416327932 0.52 -1727.4833090620323 0.53 -1727.5794358050891 0.42
Conf 5 -1728.040427150718 0.22 -1727.5146590731806 0.23 -1727.4824250485358 0.21 -1727.5787132358003 0.20
**************************************************
Ensemble Average Energies
**************************************************
T [K] E_av [Eh] E+ZPVE_av [Eh] H_av [Eh] G_av [Eh]
------- ------------------ ------------------- ------------------- -------------------
298.15 -1728.045549029123 -1727.5197388852087 -1727.4876506004282 -1727.5840331444674
----------------------------------------
Spectra convolution
----------------------------------------
-----------------------------------
IR Spectra convolution
-----------------------------------
Using default parameters, Reference IR Spectra not found
Shift: 1 FWHM: 10
-----------------------------------
VCD Spectra convolution
-----------------------------------
Using default parameters, Reference VCD Spectra not found
Shift: 1 FWHM: 10
⊗ No calculation of UV graphs. Skipping
⊗ No calculation of ECD graphs. Skipping
✓ Sprectra convolution completed in 0.2971s
Protocol 3 completed in 15:30:54.684535
Active: 8 | Deactivated: 0
======================================================================
END PROTOCOL 3
======================================================================
======================================================================
PROTOCOL 4 - SP
======================================================================
Level: CAM-B3LYP D4/def2-tzvpp
Active conformers: 8
======================================================================
001. → CONF 001 | Protocol 4
✓ E = -1728.33144370 Eh | Time: 313.1s
002. → CONF 002 | Protocol 4
✓ E = -1728.33026747 Eh | Time: 313.2s
003. → CONF 003 | Protocol 4
✓ E = -1728.33031618 Eh | Time: 315.5s
004. → CONF 004 | Protocol 4
✓ E = -1728.32889353 Eh | Time: 309.9s
005. → CONF 005 | Protocol 4
✓ E = -1728.32803817 Eh | Time: 310.9s
006. → CONF 006 | Protocol 4
✓ E = -1728.32779135 Eh | Time: 315.9s
007. → CONF 007 | Protocol 4
✓ E = -1728.32948086 Eh | Time: 316.2s
008. → CONF 008 | Protocol 4
✓ E = -1728.32683582 Eh | Time: 312.7s
Total elapsed time for protocol 4: 0:41:47.917447
**********************************************************************
Summary Before Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
1 -1728.331443702375 0.46145336262543424 -1727.8699903397496 0.00539 nan nan 313.08
2 -1728.330267465632 0.4614984638160422 -1727.868769001816 0.00532 nan nan 313.22
3 -1728.330316179593 0.46185565147675334 -1727.8684605281162 0.00531 nan nan 315.54
4 -1728.328893527906 0.4616746642841463 -1727.867218863622 0.00540 nan nan 309.88
5 -1728.328038173441 0.4617139149177092 -1727.8663242585233 0.00536 nan nan 310.93
6 -1728.327791346106 0.4618092448538391 -1727.8659821012523 0.00535 nan nan 315.93
7 -1728.329480862108 0.4615604604316559 -1727.8679204016764 0.00527 nan nan 316.15
8 -1728.326835821157 0.46186537522794424 -1727.864970445929 0.00533 nan nan 312.67
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Pruning sequence
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Filtering conformers above 6 kcal/mol energy window
✓ No conformers above threshold
******************************
Conformer pruned by ∆B and ∆E
******************************
Check Ref ∆E [kcal/mol] ∆B [cm⁻¹] ∆m [Debye] λi RMSD Deactivate
------- ----- --------------- ----------- ------------ --------- ------------
3 2 0.19 0.00 0.51 0.05 True
✓ Pruning completed in 0.0049s
Initial: 8 → Final: 7 (87.5% retained)
Deactivated: 1
**********************************************************************
Summary After Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
1 -1728.331443702375 0.46145336262543424 -1727.8699903397496 0.00539 0.00 67.64 313.08
2 -1728.330267465632 0.4614984638160422 -1727.868769001816 0.00532 0.77 18.54 313.22
7 -1728.329480862108 0.4615604604316559 -1727.8679204016764 0.00527 1.30 7.54 316.15
4 -1728.328893527906 0.4616746642841463 -1727.867218863622 0.00540 1.74 3.59 309.88
5 -1728.328038173441 0.4617139149177092 -1727.8663242585233 0.00536 2.30 1.39 310.93
6 -1728.327791346106 0.4618092448538391 -1727.8659821012523 0.00535 2.52 0.97 315.93
8 -1728.326835821157 0.46186537522794424 -1727.864970445929 0.00533 3.15 0.33 312.67
**************************************************
Energetic Summary of the active conformers
**************************************************
Conformer ∆E [Eh] Boltzamnn Pop. on ∆E ∆(E+ZPVE) [Eh] Boltzamnn Pop. on ∆(E+ZPVE) ∆H [Eh] Boltzamnn Pop. on ∆H ∆G [Eh] Boltzamnn Pop. on ∆G
----------- ------------------ ---------------------- ------------------- ----------------------------- ------------------- ---------------------- ------------------- ----------------------
Conf 1 -1728.331443702375 65.14 -1727.8057797370984 67.98 -1727.7736328634148 67.61 -1727.8699903397496 67.64
Conf 2 -1728.330267465632 18.73 -1727.8044845344418 17.23 -1727.772386946828 18.06 -1727.868769001816 18.54
Conf 7 -1728.329480862108 8.14 -1727.803672438222 7.29 -1727.771562799617 7.54 -1727.8679204016764 7.54
Conf 4 -1728.328893527906 4.37 -1727.803154633696 4.21 -1727.7709189198852 3.81 -1727.867218863622 3.59
Conf 5 -1728.328038173441 1.76 -1727.8022700959036 1.65 -1727.7700360712588 1.50 -1727.8663242585233 1.39
Conf 6 -1728.327791346106 1.36 -1727.8019794594054 1.21 -1727.7697469005818 1.10 -1727.8659821012523 0.97
Conf 8 -1728.326835821157 0.49 -1727.8009835425441 0.42 -1727.7687633596297 0.39 -1727.864970445929 0.33
**************************************************
Ensemble Average Energies
**************************************************
T [K] E_av [Eh] E+ZPVE_av [Eh] H_av [Eh] G_av [Eh]
------- ------------------- ------------------- ------------------- -------------------
298.15 -1728.3308197412089 -1727.8051682083556 -1727.7730328967773 -1727.8694019197367
----------------------------------------
Spectra convolution
----------------------------------------
⊗ No calculation of IR graphs. Skipping
⊗ No calculation of VCD graphs. Skipping
⊗ No calculation of UV graphs. Skipping
⊗ No calculation of ECD graphs. Skipping
✓ Sprectra convolution completed in 0.0018s
Protocol 4 completed in 0:41:47.934902
Active: 7 | Deactivated: 1
======================================================================
END PROTOCOL 4
======================================================================
======================================================================
PROTOCOL 5 - SP
======================================================================
Level: CAM-B3LYP D4/def2-tzvpp
Active conformers: 8
======================================================================
001. → CONF 001 | Protocol 5
✓ E = -1728.24195217 Eh | Time: 699.9s
002. → CONF 002 | Protocol 5
✓ E = -1728.24101002 Eh | Time: 733.3s
003. → CONF 003 | Protocol 5
✓ E = -1728.24308442 Eh | Time: 750.0s
004. → CONF 004 | Protocol 5
✓ E = -1728.24429564 Eh | Time: 663.4s
005. → CONF 005 | Protocol 5
✓ E = -1728.24510265 Eh | Time: 686.9s
006. → CONF 006 | Protocol 5
✓ E = -1728.24514517 Eh | Time: 766.5s
007. → CONF 007 | Protocol 5
✓ E = -1728.24355463 Eh | Time: 704.1s
008. → CONF 008 | Protocol 5
✓ E = -1728.24550052 Eh | Time: 651.8s
Total elapsed time for protocol 5: 1:34:16.163782
**********************************************************************
Summary Before Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
1 -1728.241952173627 0.46145336262543424 -1727.7804988110015 0.00539 nan nan 699.87
2 -1728.241010022711 0.4614984638160422 -1727.779511558895 0.00532 nan nan 733.28
3 -1728.243084423642 0.46185565147675334 -1727.7812287721652 0.00531 nan nan 750.03
4 -1728.244295639191 0.4616746642841463 -1727.7826209749069 0.00540 nan nan 663.40
5 -1728.245102649501 0.4617139149177092 -1727.7833887345832 0.00536 nan nan 686.89
6 -1728.245145172147 0.4618092448538391 -1727.7833359272931 0.00535 nan nan 766.49
7 -1728.243554628002 0.4615604604316559 -1727.7819941675702 0.00527 nan nan 704.09
8 -1728.245500521427 0.46186537522794424 -1727.783635146199 0.00533 nan nan 651.79
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Pruning sequence
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
⊗ Pruning skipped for Protocol Step 5.
✓ Pruning completed in 0.0002s
Initial: 8 → Final: 8 (100.0% retained)
Deactivated: 0
**********************************************************************
Summary After Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
8 -1728.245500521427 0.46186537522794424 -1727.783635146199 0.00533 0.00 31.82 651.79
5 -1728.245102649501 0.4617139149177092 -1727.7833887345832 0.00536 0.15 24.51 686.89
6 -1728.245145172147 0.4618092448538391 -1727.7833359272931 0.00535 0.19 23.18 766.49
4 -1728.244295639191 0.4616746642841463 -1727.7826209749069 0.00540 0.64 10.86 663.40
7 -1728.243554628002 0.4615604604316559 -1727.7819941675702 0.00527 1.03 5.59 704.09
3 -1728.243084423642 0.46185565147675334 -1727.7812287721652 0.00531 1.51 2.49 750.03
1 -1728.241952173627 0.46145336262543424 -1727.7804988110015 0.00539 1.97 1.15 699.87
2 -1728.241010022711 0.4614984638160422 -1727.779511558895 0.00532 2.59 0.40 733.28
**************************************************
Energetic Summary of the active conformers
**************************************************
Conformer ∆E [Eh] Boltzamnn Pop. on ∆E ∆(E+ZPVE) [Eh] Boltzamnn Pop. on ∆(E+ZPVE) ∆H [Eh] Boltzamnn Pop. on ∆H ∆G [Eh] Boltzamnn Pop. on ∆G
----------- ------------------ ---------------------- ------------------- ----------------------------- ------------------- ---------------------- ------------------- ----------------------
Conf 8 -1728.245500521427 34.99 -1727.7196482428142 33.40 -1727.6874280598997 33.34 -1727.783635146199 31.82
Conf 5 -1728.245102649501 22.96 -1727.7193345719636 23.95 -1727.6871005473188 23.57 -1727.7833887345832 24.51
Conf 6 -1728.245145172147 24.01 -1727.7193332854463 23.92 -1727.6871007266227 23.57 -1727.7833359272931 23.18
Conf 4 -1728.244295639191 9.76 -1727.718556744981 10.51 -1727.68632103117 10.32 -1727.7826209749069 10.86
Conf 7 -1728.243554628002 4.45 -1727.7177462041159 4.45 -1727.6856365655108 5.00 -1727.7819941675702 5.59
Conf 3 -1728.243084423642 2.70 -1727.717209295008 2.52 -1727.6851020291083 2.84 -1727.7812287721652 2.49
Conf 1 -1728.241952173627 0.81 -1727.7162882083503 0.95 -1727.6841413346667 1.02 -1727.7804988110015 1.15
Conf 2 -1728.241010022711 0.30 -1727.7152270915208 0.31 -1727.683129503907 0.35 -1727.779511558895 0.40
**************************************************
Ensemble Average Energies
**************************************************
T [K] E_av [Eh] E+ZPVE_av [Eh] H_av [Eh] G_av [Eh]
------- ------------------- ------------------- ------------------- ------------------
298.15 -1728.2450118501768 -1727.7191914811237 -1727.6869553346094 -1727.783191074417
----------------------------------------
Spectra convolution
----------------------------------------
⊗ No calculation of IR graphs. Skipping
⊗ No calculation of VCD graphs. Skipping
⊗ No calculation of UV graphs. Skipping
⊗ No calculation of ECD graphs. Skipping
✓ Sprectra convolution completed in 0.0018s
Protocol 5 completed in 1:34:16.170460
Active: 8 | Deactivated: 0
======================================================================
END PROTOCOL 5
======================================================================
======================================================================
PROTOCOL 6 - OPT+FREQ
======================================================================
Level: r2scan-3c/def2-mTZVPP
Active conformers: 8
======================================================================
001. → CONF 001 | Protocol 6
✓ E = -1728.04359708 Eh | Time: 3400.6s | Imag. Freq 0
002. → CONF 002 | Protocol 6
✓ E = -1728.04467568 Eh | Time: 3430.7s | Imag. Freq 0
003. → CONF 003 | Protocol 6
✓ E = -1728.04465535 Eh | Time: 3538.2s | Imag. Freq 0
004. → CONF 004 | Protocol 6
✓ E = -1728.04554000 Eh | Time: 3464.3s | Imag. Freq 0
005. → CONF 005 | Protocol 6
✓ E = -1728.04653341 Eh | Time: 3766.7s | Imag. Freq 0
006. → CONF 006 | Protocol 6
✓ E = -1728.04646862 Eh | Time: 3467.6s | Imag. Freq 0
007. → CONF 007 | Protocol 6
✓ E = -1728.04543446 Eh | Time: 3482.8s | Imag. Freq 0
008. → CONF 008 | Protocol 6
✓ E = -1728.04700127 Eh | Time: 3444.2s | Imag. Freq 0
Total elapsed time for protocol 6: 7:46:35.620199
**********************************************************************
Summary Before Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
1 -1728.043597080331 0.4602499984559927 -1727.583347081875 0.00540 nan nan 3400.61
2 -1728.04467567607 0.4603170984735243 -1727.5843585775965 0.00533 nan nan 3430.75
3 -1728.044655354109 0.4606719924729532 -1727.583983361636 0.00532 nan nan 3538.22
4 -1728.04554000176 0.4605116791169621 -1727.585028322643 0.00540 nan nan 3464.31
5 -1728.046533407727 0.46057309331467877 -1727.5859603144124 0.00537 nan nan 3766.75
6 -1728.046468623655 0.46065598239215433 -1727.585812641263 0.00536 nan nan 3467.56
7 -1728.045434461755 0.46043324494667104 -1727.5850012168082 0.00528 nan nan 3482.77
8 -1728.047001267163 0.4605871979144922 -1727.5864140692486 0.00534 nan nan 3444.18
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Pruning sequence
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
⊗ Pruning skipped for Protocol Step 6.
✓ Pruning completed in 0.0002s
Initial: 8 → Final: 8 (100.0% retained)
Deactivated: 0
**********************************************************************
Summary After Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
8 -1728.047001267163 0.4605871979144922 -1727.5864140692486 0.00534 0.00 35.35 3444.18
5 -1728.046533407727 0.46057309331467877 -1727.5859603144124 0.00537 0.28 21.85 3766.75
6 -1728.046468623655 0.46065598239215433 -1727.585812641263 0.00536 0.38 18.69 3467.56
4 -1728.04554000176 0.4605116791169621 -1727.585028322643 0.00540 0.87 8.14 3464.31
7 -1728.045434461755 0.46043324494667104 -1727.5850012168082 0.00528 0.89 7.91 3482.77
2 -1728.04467567607 0.4603170984735243 -1727.5843585775965 0.00533 1.29 4.00 3430.75
3 -1728.044655354109 0.4606719924729532 -1727.583983361636 0.00532 1.53 2.69 3538.22
1 -1728.043597080331 0.4602499984559927 -1727.583347081875 0.00540 1.92 1.37 3400.61
**************************************************
Energetic Summary of the active conformers
**************************************************
Conformer ∆E [Eh] Boltzamnn Pop. on ∆E ∆(E+ZPVE) [Eh] Boltzamnn Pop. on ∆(E+ZPVE) ∆H [Eh] Boltzamnn Pop. on ∆H ∆G [Eh] Boltzamnn Pop. on ∆G
----------- ------------------ ---------------------- ------------------- ----------------------------- ------------------- ---------------------- ------------------- ----------------------
Conf 8 -1728.047001267163 36.02 -1727.521294472335 35.36 -1727.489071194674 35.19 -1727.5864140692486 35.35
Conf 5 -1728.046533407727 21.94 -1727.5208663441424 22.46 -1727.4886262653322 21.96 -1727.5859603144124 21.85
Conf 6 -1728.046468623655 20.49 -1727.520756406788 19.99 -1727.4885179053651 19.58 -1727.585812641263 18.69
Conf 4 -1728.04554000176 7.66 -1727.5199017797775 8.08 -1727.4876575346268 7.87 -1727.585028322643 8.14
Conf 7 -1728.045434461755 6.85 -1727.5197546859947 6.92 -1727.4876142430253 7.52 -1727.5850012168082 7.91
Conf 2 -1728.04467567607 3.06 -1727.5190387754246 3.24 -1727.4869158625797 3.59 -1727.5843585775965 4.00
Conf 3 -1728.044655354109 3.00 -1727.5189053880042 2.81 -1727.486774028936 3.09 -1727.583983361636 2.69
Conf 1 -1728.043597080331 0.98 -1727.5180428543888 1.13 -1727.4858843533486 1.20 -1727.583347081875 1.37
**************************************************
Ensemble Average Energies
**************************************************
T [K] E_av [Eh] E+ZPVE_av [Eh] H_av [Eh] G_av [Eh]
------- ------------------- ------------------- ------------------- -------------------
298.15 -1728.0463953838453 -1727.5206946884111 -1727.4884578909432 -1727.5857882514285
----------------------------------------
Spectra convolution
----------------------------------------
-----------------------------------
IR Spectra convolution
-----------------------------------
Using default parameters, Reference IR Spectra not found
Shift: 1 FWHM: 10
-----------------------------------
VCD Spectra convolution
-----------------------------------
Using default parameters, Reference VCD Spectra not found
Shift: 1 FWHM: 10
⊗ No calculation of UV graphs. Skipping
⊗ No calculation of ECD graphs. Skipping
✓ Sprectra convolution completed in 0.2206s
Protocol 6 completed in 7:46:35.846066
Active: 8 | Deactivated: 0
======================================================================
END PROTOCOL 6
======================================================================
======================================================================
PROTOCOL 7 - SP
======================================================================
Level: CAM-B3LYP D4/def2-tzvpp
Active conformers: 8
======================================================================
001. → CONF 001 | Protocol 7
✓ E = -1728.24471963 Eh | Time: 339.9s
002. → CONF 002 | Protocol 7
✓ E = -1728.24567300 Eh | Time: 340.4s
003. → CONF 003 | Protocol 7
✓ E = -1728.24564572 Eh | Time: 331.0s
004. → CONF 004 | Protocol 7
✓ E = -1728.24679823 Eh | Time: 334.8s
005. → CONF 005 | Protocol 7
✓ E = -1728.24761186 Eh | Time: 334.2s
006. → CONF 006 | Protocol 7
✓ E = -1728.24764546 Eh | Time: 335.9s
007. → CONF 007 | Protocol 7
✓ E = -1728.24620113 Eh | Time: 334.5s
008. → CONF 008 | Protocol 7
✓ E = -1728.24804368 Eh | Time: 331.2s
Total elapsed time for protocol 7: 0:44:42.132805
**********************************************************************
Summary Before Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
1 -1728.244719630904 0.4602499984559927 -1727.784469632448 0.00540 nan nan 339.88
2 -1728.245672995576 0.4603170984735243 -1727.7853558971024 0.00533 nan nan 340.43
3 -1728.245645724518 0.4606719924729532 -1727.784973732045 0.00532 nan nan 330.96
4 -1728.246798231035 0.4605116791169621 -1727.786286551918 0.00540 nan nan 334.75
5 -1728.247611861849 0.46057309331467877 -1727.7870387685343 0.00537 nan nan 334.16
6 -1728.247645456373 0.46065598239215433 -1727.7869894739808 0.00536 nan nan 335.92
7 -1728.246201126831 0.46043324494667104 -1727.7857678818843 0.00528 nan nan 334.46
8 -1728.248043681987 0.4605871979144922 -1727.7874564840724 0.00534 nan nan 331.20
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Pruning sequence
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
⊗ Pruning skipped for Protocol Step 7.
✓ Pruning completed in 0.0002s
Initial: 8 → Final: 8 (100.0% retained)
Deactivated: 0
**********************************************************************
Summary After Pruning
**********************************************************************
Conformers E [Eh] G-E [Eh] G [Eh] B [cm-1] ∆G [kcal/mol] Pop [%] Elap. time [sec] # Cluster
------------ ------------------ ------------------- ------------------- ---------- --------------- --------- ------------------ -----------
8 -1728.248043681987 0.4605871979144922 -1727.7874564840724 0.00534 0.00 34.12 331.20
5 -1728.247611861849 0.46057309331467877 -1727.7870387685343 0.00537 0.26 21.92 334.16
6 -1728.247645456373 0.46065598239215433 -1727.7869894739808 0.00536 0.29 20.80 335.92
4 -1728.246798231035 0.4605116791169621 -1727.786286551918 0.00540 0.73 9.88 334.75
7 -1728.246201126831 0.46043324494667104 -1727.7857678818843 0.00528 1.06 5.70 334.46
2 -1728.245672995576 0.4603170984735243 -1727.7853558971024 0.00533 1.32 3.68 340.43
3 -1728.245645724518 0.4606719924729532 -1727.784973732045 0.00532 1.56 2.46 330.96
1 -1728.244719630904 0.4602499984559927 -1727.784469632448 0.00540 1.87 1.44 339.88
**************************************************
Energetic Summary of the active conformers
**************************************************
Conformer ∆E [Eh] Boltzamnn Pop. on ∆E ∆(E+ZPVE) [Eh] Boltzamnn Pop. on ∆(E+ZPVE) ∆H [Eh] Boltzamnn Pop. on ∆H ∆G [Eh] Boltzamnn Pop. on ∆G
----------- ------------------ ---------------------- ------------------- ----------------------------- ------------------- ---------------------- ------------------- ----------------------
Conf 8 -1728.248043681987 34.64 -1727.722336887159 33.98 -1727.6901136094978 33.92 -1727.7874564840724 34.12
Conf 5 -1728.247611861849 21.92 -1727.7219447982643 22.43 -1727.689704719454 22.00 -1727.7870387685343 21.92
Conf 6 -1728.247645456373 22.71 -1727.721933239506 22.16 -1727.689694738083 21.76 -1727.7869894739808 20.80
Conf 4 -1728.246798231035 9.26 -1727.7211600090525 9.76 -1727.6889157639018 9.53 -1727.786286551918 9.88
Conf 7 -1728.246201126831 4.92 -1727.7205213510708 4.96 -1727.6883809081014 5.41 -1727.7857678818843 5.70
Conf 2 -1728.245672995576 2.81 -1727.7200360949305 2.97 -1727.6879131820856 3.30 -1727.7853558971024 3.68
Conf 3 -1728.245645724518 2.73 -1727.7198957584133 2.56 -1727.687764399345 2.81 -1727.784973732045 2.46
Conf 1 -1728.244719630904 1.02 -1727.7191654049618 1.18 -1727.6870069039217 1.26 -1727.784469632448 1.44
**************************************************
Ensemble Average Energies
**************************************************
T [K] E_av [Eh] E+ZPVE_av [Eh] H_av [Eh] G_av [Eh]
------- ----------------- ------------------- ------------------- -------------------
298.15 -1728.24748669493 -1727.7217863482163 -1727.6895467498548 -1727.7868745360709
----------------------------------------
Spectra convolution
----------------------------------------
⊗ No calculation of IR graphs. Skipping
⊗ No calculation of VCD graphs. Skipping
⊗ No calculation of UV graphs. Skipping
⊗ No calculation of ECD graphs. Skipping
✓ Sprectra convolution completed in 0.0017s
Protocol 7 completed in 0:44:42.139611
Active: 8 | Deactivated: 0
======================================================================
END PROTOCOL 7
======================================================================
Saved IR_comparison.png
Saved VCD_comparison.png
======================================================================
Calculation COMPLETED
======================================================================
Total elapsed time: 1:7:04:24.357846
Final conformers: 8
======================================================================
**********************************************************************
CALCULATIONS COMPLETED SUCCESSFULLY
**********************************************************************
The workflow results in the energy values summarized in the diagram below:
The final results can be schematically obtained using the CLI command enan_get_energy, which can also perform some basic algebric calculation between the average energies of the various protocols:
enan_get_energy --sub 4 1 \ # S0-S1 adiabatic gap
--sub 7 1 \ # S0-T1 adiabatic gap
--sub 5 7 # T1-S1 adiabatic gap
Gap |
Energy |
|---|---|
S\(_0\)-S\(_1\) gap |
ΔG = 64.4 kcal/mol |
S\(_0\)-T\(_1\) gap |
ΔG = 62.1 kcal/mol |
T\(_1\)-S\(_1\) gap |
ΔG = 0.10 eV |