Skip to content

Commit

Permalink
Added the example from the manuscript
Browse files Browse the repository at this point in the history
  • Loading branch information
@rlaplaza
rlaplaza committed Apr 11, 2024
1 parent 432039f commit 6791eee
Show file tree
Hide file tree
Showing 285 changed files with 12,372 additions and 0 deletions.
39 changes: 39 additions & 0 deletions examples/tropanes_example/1a.xyz
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,39 @@
37
1a.log Energy: -494666.2319555
C -1.90678 -0.68191 1.55840
C -1.01692 -1.32206 0.49482
C -1.63941 -1.26789 -0.90263
C -2.66961 0.55357 1.02539
C -2.38674 0.06088 -1.17123
C -4.10677 0.20813 0.53567
C -3.91986 -0.07978 -0.96997
H -2.61663 -1.43557 1.93203
H -2.32977 -2.11961 -1.00494
H -4.78154 1.06239 0.69244
H -1.26252 -0.40467 2.40440
H -0.79817 -2.36829 0.75170
H -0.84423 -1.43653 -1.64146
H -2.68393 1.33595 1.79732
H -2.13756 0.42974 -2.17627
H -4.53825 -0.64004 1.08633
H -4.45458 0.66257 -1.58082
H -4.29269 -1.06803 -1.27439
N -1.97446 1.04103 -0.16545
C -2.25593 2.41577 -0.51018
H -1.90926 3.07658 0.29837
H -1.70098 2.68817 -1.42031
H -3.32944 2.64066 -0.69035
O 0.23022 -0.61484 0.51423
C 1.31463 -1.22811 0.04662
O 1.33803 -2.37732 -0.32290
C 2.49887 -0.31631 0.03253
C 3.75427 -0.85875 -0.25655
C 2.36646 1.05418 0.28129
C 4.87691 -0.03632 -0.28503
H 3.82830 -1.92938 -0.45680
C 3.49136 1.87441 0.24586
H 1.37500 1.46047 0.48776
C 4.74554 1.33007 -0.03321
H 5.85864 -0.46043 -0.50614
H 3.39027 2.94517 0.43569
H 5.62650 1.97569 -0.05764
39 changes: 39 additions & 0 deletions examples/tropanes_example/1b.xyz
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,39 @@
37
1b.log Energy: -494670.4903358
C 1.53581 -0.16233 -1.28144
C 0.95527 -0.77004 -0.00093
C 1.53428 -0.16308 1.28058
C 3.06252 0.01443 -1.14205
C 3.06119 0.01376 1.14297
C 3.77389 -1.30230 -0.77424
C 3.77302 -1.30273 0.77520
H 1.29825 -0.81358 -2.13744
H 1.29590 -0.81486 2.13594
H 4.80126 -1.29198 -1.16193
H 1.07564 0.81570 -1.47504
H 1.18661 -1.84527 -0.00100
H 1.07400 0.81487 1.47431
H 3.45993 0.45574 -2.06972
H 3.45750 0.45445 2.07140
H 3.26973 -2.17993 -1.20634
H 4.79997 -1.29250 1.16401
H 3.26850 -2.18067 1.20628
N 3.40351 0.85181 0.00093
O -0.48340 -0.78613 -0.00205
C -1.18987 0.34408 -0.00101
O -0.71444 1.45453 -0.00062
C -2.66346 0.08440 -0.00044
C -3.52124 1.18914 -0.00021
C -3.19417 -1.21006 0.00000
C -4.90017 1.00189 0.00044
H -3.08389 2.18917 -0.00054
C -4.57460 -1.39409 0.00067
H -2.51871 -2.06592 -0.00019
C -5.42742 -0.29006 0.00089
H -5.56771 1.86603 0.00062
H -4.98817 -2.40476 0.00102
H -6.50981 -0.43757 0.00142
C 2.93366 2.21630 0.00103
H 1.83151 2.33420 0.00069
H 3.32740 2.73549 0.88877
H 3.32797 2.73578 -0.88629
43 changes: 43 additions & 0 deletions examples/tropanes_example/2a.xyz
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,43 @@
41
2a.log Energy: -519634.9985298
C -1.38337 0.69635 1.23455
C -0.59335 -0.29969 0.38090
C -1.19074 -0.48609 -1.02373
C -2.88914 0.49115 1.09074
C -2.71110 -0.59134 -0.98402
C -3.29939 -0.96624 1.36351
C -3.18326 -1.68043 -0.00582
H -1.12861 0.55967 2.29522
H -0.79836 -1.41627 -1.45719
H -4.31712 -1.02809 1.77002
H -1.08903 1.72622 0.98937
H -0.58291 -1.28285 0.87647
H -0.85563 0.32325 -1.68788
H -3.44326 1.22403 1.69324
H -3.12508 -0.69871 -1.99606
H -2.63893 -1.40474 2.12221
H -4.14057 -2.11655 -0.31913
H -2.45953 -2.50514 0.01018
N -3.30344 0.68107 -0.37045
C -4.79275 0.68740 -0.50017
H -5.18733 1.56789 0.02074
H -5.05213 0.74024 -1.56420
H -5.22643 -0.21591 -0.06588
O 0.73517 0.17218 0.30828
C 1.68675 -0.75548 0.02083
O 1.39695 -1.90415 -0.19412
C 3.05648 -0.19169 0.00294
C 4.11130 -1.05884 -0.30823
C 3.31483 1.15552 0.28646
C 5.41667 -0.58007 -0.33664
H 3.88998 -2.10557 -0.52390
C 4.62282 1.62873 0.25671
H 2.49179 1.82723 0.53182
C 5.67185 0.76252 -0.05458
H 6.23944 -1.25514 -0.57854
H 4.82779 2.67762 0.47871
H 6.69729 1.13732 -0.07641
C -2.81961 1.94682 -0.99038
H -3.27134 2.79086 -0.45491
H -1.73349 2.02854 -0.94229
H -3.13726 1.96256 -2.04012
43 changes: 43 additions & 0 deletions examples/tropanes_example/2b.xyz
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,43 @@
41
2b.log Energy: -519634.9985298
C -1.38337 0.69635 1.23455
C -0.59335 -0.29969 0.38090
C -1.19074 -0.48609 -1.02373
C -2.88914 0.49115 1.09074
C -2.71110 -0.59134 -0.98402
C -3.29939 -0.96624 1.36351
C -3.18326 -1.68043 -0.00582
H -1.12861 0.55967 2.29522
H -0.79836 -1.41627 -1.45719
H -4.31712 -1.02809 1.77002
H -1.08903 1.72622 0.98937
H -0.58291 -1.28285 0.87647
H -0.85563 0.32325 -1.68788
H -3.44326 1.22403 1.69324
H -3.12508 -0.69871 -1.99606
H -2.63893 -1.40474 2.12221
H -4.14057 -2.11655 -0.31913
H -2.45953 -2.50514 0.01018
N -3.30344 0.68107 -0.37045
C -4.79275 0.68740 -0.50017
H -5.18733 1.56789 0.02074
H -5.05213 0.74024 -1.56420
H -5.22643 -0.21591 -0.06588
O 0.73517 0.17218 0.30828
C 1.68675 -0.75548 0.02083
O 1.39695 -1.90415 -0.19412
C 3.05648 -0.19169 0.00294
C 4.11130 -1.05884 -0.30823
C 3.31483 1.15552 0.28646
C 5.41667 -0.58007 -0.33664
H 3.88998 -2.10557 -0.52390
C 4.62282 1.62873 0.25671
H 2.49179 1.82723 0.53182
C 5.67185 0.76252 -0.05458
H 6.23944 -1.25514 -0.57854
H 4.82779 2.67762 0.47871
H 6.69729 1.13732 -0.07641
C -2.81961 1.94682 -0.99038
H -3.27134 2.79086 -0.45491
H -1.73349 2.02854 -0.94229
H -3.13726 1.96256 -2.04012
3 changes: 3 additions & 0 deletions examples/tropanes_example/I.xyz
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,3 @@
1
I.log Energy: -186978.8279747
I 0.00000 0.00000 0.00000
7 changes: 7 additions & 0 deletions examples/tropanes_example/MeI.xyz
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
5
MeI.log Energy: -211911.3350244
C -1.81402 0.00007 -0.00006
H -2.15745 1.03721 -0.07667
H -2.15633 -0.45228 0.93690
H -2.15743 -0.58551 -0.85953
I 0.32746 0.00000 -0.00001
13 changes: 13 additions & 0 deletions examples/tropanes_example/energies.dat
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,13 @@
Structure E_SPC E ZPE H_SPC T.S T.qh-S G(T)_SPC qh-G(T)_SPC
**********************************************************************************************************************************************
o 1a -788.300825 -787.440720 0.321198 -787.963352 0.060763 0.057735 -788.024115 -788.021087
o 1b -788.307611 -787.449999 0.322349 -787.969477 0.058404 0.056377 -788.027881 -788.025854
o 2a -828.091087 -827.109757 0.365138 -827.708838 0.061337 0.058946 -827.770175 -827.767784
o 2b -828.091087 -827.109757 0.365138 -827.708837 0.061336 0.058946 -827.770173 -827.767783
o I -297.969731 -297.969731 0.000000 -297.967371 0.019209 0.019209 -297.986580 -297.986580
o MeI -337.702211 -337.643562 0.036415 -337.661677 0.029979 0.029979 -337.691656 -337.691656
o tsa -1126.007562 -1125.060614 0.361277 -1125.626499 0.071144 0.066694 -1125.697644 -1125.693193
o tsb -1126.005392 -1125.062755 0.361891 -1125.623939 0.069547 0.065732 -1125.693487 -1125.689672
o tsi -788.297272 -787.441185 0.320297 -787.961088 0.059926 0.057010 -788.021014 -788.018098
o tsud -1125.998534 -1125.051241 0.361024 -1125.618499 0.068525 0.064731 -1125.687024 -1125.683229
**********************************************************************************************************************************************
44 changes: 44 additions & 0 deletions examples/tropanes_example/tsa.xyz
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,44 @@
42
tsa.log Energy: -706580.4070382
C 0.32908 1.64100 1.45586
C -0.63526 1.82431 0.28310
C 0.05168 1.72769 -1.08574
C 1.65291 2.36443 1.20528
C 1.40614 2.43570 -1.08416
C 1.43681 3.86492 0.89429
C 1.27545 3.91358 -0.64452
H -0.12859 2.03755 2.37405
H -0.59635 2.18642 -1.84601
H 2.29563 4.46413 1.22635
H 0.50267 0.57091 1.63224
H -1.12867 2.80559 0.35578
H 0.17009 0.67178 -1.36583
H 2.33504 2.19698 2.05060
H 1.88906 2.32170 -2.06473
H 0.55765 4.25412 1.42603
H 2.05439 4.53372 -1.10884
H 0.30961 4.33243 -0.95858
N 2.27655 1.83625 -0.03722
C 3.67777 2.23641 -0.17492
H 4.06955 1.86256 -1.13047
H 3.81546 3.32784 -0.14402
H 4.26482 1.78749 0.63768
O -1.63634 0.82210 0.40137
C -2.83852 1.07354 -0.14384
O -3.11104 2.12286 -0.67139
C -3.76938 -0.08149 -0.01600
C -5.09167 0.09265 -0.43940
C -3.35249 -1.31680 0.49352
C -5.99514 -0.96098 -0.34658
H -5.39184 1.06281 -0.83951
C -4.25932 -2.36984 0.57926
H -2.31797 -1.45171 0.81104
C -5.57864 -2.19203 0.16249
H -7.02757 -0.82458 -0.67461
H -3.93243 -3.33532 0.97007
H -6.28716 -3.02052 0.23170
C 2.38499 -0.12689 -0.08096
H 2.98098 -0.18308 0.82500
H 1.32619 -0.33363 -0.02724
H 2.87869 -0.15974 -1.04779
I 2.55165 -2.83544 -0.09921
23 changes: 23 additions & 0 deletions examples/tropanes_example/tsa_conformers/energies.dat
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
Structure E_SPC E ZPE H_SPC T.S T.qh-S G(T)_SPC qh-G(T)_SPC
**********************************************************************************************************************************************
o tsa_conformer10 -1126.007571 -1125.060614 0.361278 -1125.626508 0.071143 0.066693 -1125.697651 -1125.693201
o tsa_conformer11 -1126.007563 -1125.060614 0.361277 -1125.626501 0.071143 0.066694 -1125.697644 -1125.693195
o tsa_conformer12 -1126.007563 -1125.060614 0.361277 -1125.626501 0.071143 0.066693 -1125.697644 -1125.693195
o tsa_conformer13 -1126.007561 -1125.060614 0.361276 -1125.626500 0.071144 0.066694 -1125.697644 -1125.693194
o tsa_conformer14 -1126.007572 -1125.060614 0.361275 -1125.626511 0.071149 0.066698 -1125.697661 -1125.693209
o tsa_conformer15 -1126.007563 -1125.060614 0.361278 -1125.626500 0.071142 0.066693 -1125.697642 -1125.693193
o tsa_conformer16 -1126.007559 -1125.060614 0.361276 -1125.626498 0.071147 0.066695 -1125.697645 -1125.693194
o tsa_conformer17 -1126.007561 -1125.060614 0.361276 -1125.626500 0.071145 0.066695 -1125.697646 -1125.693195
o tsa_conformer18 -1126.007563 -1125.060614 0.361277 -1125.626501 0.071142 0.066693 -1125.697643 -1125.693194
o tsa_conformer19 -1126.007561 -1125.060614 0.361276 -1125.626499 0.071144 0.066694 -1125.697643 -1125.693193
o tsa_conformer1 -1126.007563 -1125.060614 0.361278 -1125.626501 0.071142 0.066693 -1125.697643 -1125.693194
o tsa_conformer20 -1126.007559 -1125.060614 0.361275 -1125.626499 0.071147 0.066696 -1125.697646 -1125.693195
o tsa_conformer2 -1126.007561 -1125.060614 0.361277 -1125.626499 0.071144 0.066694 -1125.697644 -1125.693193
o tsa_conformer3 -1126.007562 -1125.060614 0.361277 -1125.626501 0.071143 0.066693 -1125.697644 -1125.693194
o tsa_conformer4 -1126.007559 -1125.060614 0.361276 -1125.626498 0.071144 0.066694 -1125.697641 -1125.693192
o tsa_conformer5 -1126.007562 -1125.060614 0.361279 -1125.626499 0.071140 0.066691 -1125.697639 -1125.693190
o tsa_conformer6 -1126.007561 -1125.060614 0.361278 -1125.626498 0.071142 0.066693 -1125.697640 -1125.693191
o tsa_conformer7 -1126.007564 -1125.060614 0.361279 -1125.626501 0.071143 0.066693 -1125.697643 -1125.693194
o tsa_conformer8 -1126.007561 -1125.060614 0.361277 -1125.626499 0.071143 0.066693 -1125.697642 -1125.693193
o tsa_conformer9 -1126.007563 -1125.060614 0.361278 -1125.626501 0.071144 0.066694 -1125.697644 -1125.693194
**********************************************************************************************************************************************
44 changes: 44 additions & 0 deletions examples/tropanes_example/tsa_conformers/tsa_conformer1.xyz
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,44 @@
42
-60.34593051
C -0.50116 1.82817 1.07348
C -1.22521 1.80262 -0.27954
C -0.25078 1.81602 -1.45891
C 0.68155 2.79408 1.05010
C 0.90602 2.78336 -1.20881
C 0.21639 4.20496 0.62959
C 0.36909 4.19813 -0.90015
H -1.20688 2.13358 1.84785
H -0.78043 2.11258 -2.36559
H 0.84028 4.97088 1.08949
H -0.16315 0.82167 1.32080
H -1.90784 2.65945 -0.33741
H 0.12525 0.80703 -1.62233
H 1.17290 2.79027 2.02548
H 1.58027 2.77173 -2.06802
H -0.80923 4.38429 0.94306
H 1.07364 4.95934 -1.23430
H -0.57385 4.37755 -1.41119
N 1.62835 2.38609 0.00513
C 2.90479 3.07925 0.12795
H 3.37885 2.79659 1.06619
H 3.55637 2.77930 -0.69078
H 2.80630 4.16580 0.10824
O -2.01399 0.61685 -0.38521
C -3.22800 0.64623 0.18775
O -3.66351 1.61938 0.75668
C -3.95858 -0.63090 0.03339
C -3.37240 -1.74809 -0.55675
C -5.26784 -0.70218 0.50516
C -4.09449 -2.92101 -0.67241
H -2.35715 -1.69138 -0.91611
C -5.98423 -1.87698 0.38367
H -5.70149 0.17493 0.96131
C -5.39791 -2.98668 -0.20501
H -3.63996 -3.78847 -1.12711
H -6.99930 -1.93061 0.74791
H -5.95741 -3.90578 -0.29846
C 2.23559 0.43068 0.05895
H 1.20938 0.14220 -0.03234
H 2.81610 0.59214 -0.82761
H 2.65834 0.63190 1.02727
I 3.06427 -2.00911 0.08341
44 changes: 44 additions & 0 deletions examples/tropanes_example/tsa_conformers/tsa_conformer10.xyz
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,44 @@
42
-60.34480197
C -0.45532 1.80550 1.03279
C -1.19375 1.80336 -0.31272
C -0.23142 1.83509 -1.50162
C 0.73096 2.76739 1.01153
C 0.92764 2.79935 -1.24864
C 0.26116 4.18620 0.62355
C 0.39438 4.20791 -0.90772
H -1.15116 2.10290 1.81919
H -0.77055 2.14504 -2.39815
H 0.89040 4.94368 1.09005
H -0.12274 0.79295 1.26278
H -1.87578 2.66179 -0.34930
H 0.14334 0.82853 -1.68279
H 1.23408 2.74550 1.98071
H 1.59022 2.80461 -2.11712
H -0.76045 4.35939 0.95313
H 1.09467 4.97527 -1.23676
H -0.55497 4.39628 -1.40346
N 1.66618 2.37733 -0.05210
C 2.93978 3.07753 0.07052
H 2.83424 4.16323 0.08784
H 3.43218 2.76727 0.99040
H 3.57986 2.80998 -0.76832
O -1.98468 0.62015 -0.42882
C -3.19214 0.64080 0.15812
O -3.62326 1.60659 0.74269
C -3.92091 -0.63680 -0.00091
C -3.33658 -1.74718 -0.60554
C -5.22506 -0.71658 0.48338
C -4.05545 -2.92189 -0.72298
H -2.32515 -1.68384 -0.97438
C -5.93820 -1.89319 0.36021
H -5.65717 0.15515 0.95115
C -5.35370 -2.99617 -0.24270
H -3.60218 -3.78417 -1.18860
H -6.94910 -1.95365 0.73482
H -5.91048 -3.91684 -0.33705
C 2.28070 0.43372 -0.04393
H 2.64150 0.63104 0.94050
H 1.24911 0.18619 -0.07657
H 2.82838 0.66434 -0.95056
I 2.98891 -2.00039 0.16218
Loading

0 comments on commit 6791eee

Please sign in to comment.