From 6791eee713f4aecbb77a2651b7ad3fd4c0b59236 Mon Sep 17 00:00:00 2001 From: rlaplaza Date: Thu, 11 Apr 2024 10:49:08 +0200 Subject: [PATCH] Added the example from the manuscript --- examples/tropanes_example/1a.xyz | 39 ++++++++++++++++ examples/tropanes_example/1b.xyz | 39 ++++++++++++++++ examples/tropanes_example/2a.xyz | 43 ++++++++++++++++++ examples/tropanes_example/2b.xyz | 43 ++++++++++++++++++ examples/tropanes_example/I.xyz | 3 ++ examples/tropanes_example/MeI.xyz | 7 +++ examples/tropanes_example/energies.dat | 13 ++++++ examples/tropanes_example/tsa.xyz | 44 +++++++++++++++++++ .../tsa_conformers/energies.dat | 23 ++++++++++ .../tsa_conformers/tsa_conformer1.xyz | 44 +++++++++++++++++++ .../tsa_conformers/tsa_conformer10.xyz | 44 +++++++++++++++++++ .../tsa_conformers/tsa_conformer10_reopt.xyz | 44 +++++++++++++++++++ .../tsa_conformers/tsa_conformer11.xyz | 44 +++++++++++++++++++ .../tsa_conformers/tsa_conformer11_reopt.xyz | 44 +++++++++++++++++++ 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create mode 100644 examples/tropanes_example/1a.xyz create mode 100644 examples/tropanes_example/1b.xyz create mode 100644 examples/tropanes_example/2a.xyz create mode 100644 examples/tropanes_example/2b.xyz create mode 100644 examples/tropanes_example/I.xyz create mode 100644 examples/tropanes_example/MeI.xyz create mode 100644 examples/tropanes_example/energies.dat create mode 100644 examples/tropanes_example/tsa.xyz create mode 100644 examples/tropanes_example/tsa_conformers/energies.dat create mode 100644 examples/tropanes_example/tsa_conformers/tsa_conformer1.xyz create mode 100644 examples/tropanes_example/tsa_conformers/tsa_conformer10.xyz create mode 100644 examples/tropanes_example/tsa_conformers/tsa_conformer10_reopt.xyz create mode 100644 examples/tropanes_example/tsa_conformers/tsa_conformer11.xyz create mode 100644 examples/tropanes_example/tsa_conformers/tsa_conformer11_reopt.xyz create mode 100644 examples/tropanes_example/tsa_conformers/tsa_conformer12.xyz create mode 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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 diff --git a/examples/tropanes_example/2a.xyz b/examples/tropanes_example/2a.xyz new file mode 100644 index 0000000..d89b252 --- /dev/null +++ b/examples/tropanes_example/2a.xyz @@ -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 diff --git a/examples/tropanes_example/2b.xyz b/examples/tropanes_example/2b.xyz new file mode 100644 index 0000000..316cdd2 --- /dev/null +++ b/examples/tropanes_example/2b.xyz @@ -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 diff --git a/examples/tropanes_example/I.xyz b/examples/tropanes_example/I.xyz new file mode 100644 index 0000000..2e0d348 --- /dev/null +++ b/examples/tropanes_example/I.xyz @@ -0,0 +1,3 @@ +1 +I.log Energy: -186978.8279747 +I 0.00000 0.00000 0.00000 diff --git a/examples/tropanes_example/MeI.xyz b/examples/tropanes_example/MeI.xyz new file mode 100644 index 0000000..26c2f92 --- /dev/null +++ b/examples/tropanes_example/MeI.xyz @@ -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 diff --git a/examples/tropanes_example/energies.dat b/examples/tropanes_example/energies.dat new file mode 100644 index 0000000..8417396 --- /dev/null +++ b/examples/tropanes_example/energies.dat @@ -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 + ********************************************************************************************************************************************** diff --git a/examples/tropanes_example/tsa.xyz b/examples/tropanes_example/tsa.xyz new file mode 100644 index 0000000..18ccfe4 --- /dev/null +++ b/examples/tropanes_example/tsa.xyz @@ -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 diff --git a/examples/tropanes_example/tsa_conformers/energies.dat b/examples/tropanes_example/tsa_conformers/energies.dat new file mode 100644 index 0000000..da5a650 --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/energies.dat @@ -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 + ********************************************************************************************************************************************** diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer1.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer1.xyz new file mode 100644 index 0000000..73af37f --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer1.xyz @@ -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 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer10.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer10.xyz new file mode 100644 index 0000000..70c7b25 --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer10.xyz @@ -0,0 +1,44 @@ +42 +-60.34480197 +C -0.45532 1.80550 1.03279 +C -1.19375 1.80336 -0.31272 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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 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer10_reopt.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer10_reopt.xyz new file mode 100644 index 0000000..106725b --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer10_reopt.xyz @@ -0,0 +1,44 @@ +42 +tsa_conformer10.log Energy: -706580.4127611 +C -0.05146 1.72780 -1.08571 +C 0.63542 1.82428 0.28316 +C -0.32898 1.64098 1.45587 +C -1.40589 2.43588 -1.08415 +C -1.65276 2.36449 1.20528 +C -1.27517 3.91373 -0.64441 +C -1.43653 3.86497 0.89440 +H 0.59663 2.18651 -1.84593 +H 0.12867 2.03748 2.37409 +H -2.05410 4.53391 -1.10869 +H -0.16995 0.67190 -1.36586 +H 1.12896 2.80549 0.35590 +H -0.50260 0.57091 1.63219 +H -1.88878 2.32197 -2.06474 +H -2.33493 2.19704 2.05056 +H -0.30932 4.33258 -0.95845 +H -2.29529 4.46425 1.22650 +H -0.55733 4.25406 1.42616 +N -2.27638 1.83641 -0.03726 +C -3.67758 2.23665 -0.17498 +H -3.81523 3.32807 -0.14379 +H -4.06928 1.86307 -1.13067 +H -4.26470 1.78752 0.63745 +O 1.63640 0.82197 0.40141 +C 2.83854 1.07333 -0.14390 +O 3.11103 2.12261 -0.67155 +C 3.76940 -0.08170 -0.01603 +C 3.35254 -1.31696 0.49363 +C 5.09166 0.09240 -0.43953 +C 4.25936 -2.36999 0.57941 +H 2.31804 -1.45182 0.81121 +C 5.99514 -0.96123 -0.34667 +H 5.39182 1.06252 -0.83974 +C 5.57866 -2.19223 0.16255 +H 3.93249 -3.33543 0.97034 +H 7.02755 -0.82487 -0.67477 +H 6.28718 -3.02072 0.23180 +C -2.38493 -0.12669 -0.08096 +H -2.87880 -0.15958 -1.04770 +H -1.32617 -0.33369 -0.02740 +H -2.98079 -0.18289 0.82508 +I -2.55195 -2.83536 -0.09923 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer11.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer11.xyz new file mode 100644 index 0000000..772b315 --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer11.xyz @@ -0,0 +1,44 @@ +42 +-60.34474399 +C -0.48104 1.85221 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+H -5.89377 -3.91083 -0.27654 +C 2.23818 0.45724 0.06182 +H 1.21708 0.15191 -0.02159 +H 2.83300 0.59643 -0.81943 +H 2.67494 0.62805 1.02822 +I 2.99875 -2.04280 0.07337 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer11_reopt.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer11_reopt.xyz new file mode 100644 index 0000000..7137312 --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer11_reopt.xyz @@ -0,0 +1,44 @@ +42 +tsa_conformer11.log Energy: -706580.4076971 +C -0.05155 1.72778 -1.08568 +C 0.63531 1.82432 0.28322 +C -0.32911 1.64099 1.45591 +C -1.40602 2.43577 -1.08415 +C -1.65291 2.36444 1.20527 +C -1.27537 3.91365 -0.64446 +C -1.43677 3.86494 0.89434 +H 0.59653 2.18656 -1.84587 +H 0.12850 2.03751 2.37413 +H -2.05431 4.53378 -1.10879 +H -0.16992 0.67188 -1.36584 +H 1.12875 2.80558 0.35596 +H -0.50272 0.57090 1.63226 +H -1.88888 2.32180 -2.06475 +H -2.33510 2.19698 2.05054 +H -0.30953 4.33253 -0.95849 +H -2.29558 4.46416 1.22640 +H -0.55761 4.25410 1.42612 +N -2.27648 1.83630 -0.03727 +C -3.67769 2.23648 -0.17503 +H -3.81538 3.32791 -0.14403 +H -4.06941 1.86273 -1.13064 +H -4.26479 1.78747 0.63749 +O 1.63635 0.82208 0.40149 +C 2.83847 1.07346 -0.14385 +O 3.11093 2.12275 -0.67151 +C 3.76935 -0.08155 -0.01599 +C 5.09160 0.09257 -0.43955 +C 3.35253 -1.31682 0.49367 +C 5.99510 -0.96105 -0.34673 +H 5.39172 1.06270 -0.83977 +C 4.25938 -2.36984 0.57941 +H 2.31805 -1.45170 0.81131 +C 5.57866 -2.19205 0.16250 +H 7.02749 -0.82466 -0.67488 +H 3.93254 -3.33528 0.97034 +H 6.28719 -3.02053 0.23170 +C -2.38491 -0.12685 -0.08101 +H -1.32609 -0.33361 -0.02760 +H -2.98061 -0.18308 0.82513 +H -2.87891 -0.15966 -1.04768 +I -2.55172 -2.83544 -0.09923 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer12.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer12.xyz new file mode 100644 index 0000000..d015c8b --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer12.xyz @@ -0,0 +1,44 @@ +42 +-60.34467372 +C -0.32018 1.92900 1.32347 +C -1.22020 1.84059 0.08947 +C -0.41359 1.78219 -1.21502 +C 0.85141 2.88154 1.08647 +C 0.76889 2.74750 -1.17920 +C 0.34004 4.27298 0.65452 +C 0.28414 4.18219 -0.87925 +H -0.90427 2.27897 2.17599 +H -1.06889 2.03794 -2.04935 +H 1.02459 5.05458 0.98320 +H 0.04447 0.93283 1.56951 +H -1.90368 2.69791 0.05099 +H -0.06421 0.76245 -1.37741 +H 1.47016 2.92623 1.98548 +H 1.32091 2.68070 -2.11909 +H -0.63265 4.48397 1.09244 +H 0.93880 4.91738 -1.34645 +H -0.71895 4.34125 -1.26751 +N 1.64690 2.40940 -0.05230 +C 2.93298 3.08919 -0.14144 +H 3.45962 2.74570 -1.02991 +H 2.83905 4.17485 -0.19674 +H 3.53352 2.84135 0.73195 +O -2.01536 0.66196 0.22046 +C -3.18456 0.64601 -0.43991 +O -3.57818 1.57702 -1.10227 +C -3.92172 -0.62316 -0.25588 +C -5.18869 -0.73818 -0.82455 +C -3.38071 -1.69233 0.45425 +C -5.90794 -1.90873 -0.68103 +H -5.58743 0.10177 -1.37312 +C -4.10544 -2.86122 0.59182 +H -2.39791 -1.60205 0.88896 +C -5.36662 -2.97059 0.02690 +H -6.88995 -1.99654 -1.12132 +H -3.68560 -3.69159 1.13952 +H -5.92814 -3.88656 0.13744 +C 2.23834 0.45802 0.07832 +H 1.21886 0.13438 0.06956 +H 2.77977 0.54762 -0.84372 +H 2.71810 0.71267 1.00488 +I 3.01277 -2.04557 0.24814 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer12_reopt.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer12_reopt.xyz new file mode 100644 index 0000000..af17c6e --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer12_reopt.xyz @@ -0,0 +1,44 @@ +42 +tsa_conformer12.log Energy: -706580.4077285 +C 0.32913 1.64076 1.45586 +C -0.63541 1.82421 0.28330 +C 0.05131 1.72786 -1.08567 +C 1.65285 2.36437 1.20518 +C 1.40573 2.43596 -1.08420 +C 1.43653 3.86488 0.89446 +C 1.27500 3.91377 -0.64433 +H -0.12842 2.03709 2.37420 +H -0.59687 2.18666 -1.84576 +H 2.29532 4.46414 1.22652 +H 0.50285 0.57066 1.63201 +H -1.12887 2.80545 0.35621 +H 0.16975 0.67199 -1.36594 +H 2.33512 2.19687 2.05038 +H 1.88851 2.32214 -2.06487 +H 0.55739 4.25389 1.42636 +H 2.05385 4.53403 -1.10864 +H 0.30909 4.33261 -0.95822 +N 2.27636 1.83644 -0.03748 +C 3.67751 2.23678 -0.17533 +H 4.06915 1.86322 -1.13105 +H 3.81510 3.32821 -0.14416 +H 4.26475 1.78768 0.63705 +O -1.63642 0.82193 0.40153 +C -2.83861 1.07336 -0.14366 +O -3.11116 2.12272 -0.67111 +C -3.76942 -0.08172 -0.01594 +C -5.09172 0.09243 -0.43933 +C -3.35249 -1.31708 0.49341 +C -5.99515 -0.96125 -0.34665 +H -5.39193 1.06263 -0.83931 +C -4.25927 -2.37017 0.57900 +H -2.31797 -1.45198 0.81091 +C -5.57861 -2.19236 0.16226 +H -7.02759 -0.82485 -0.67468 +H -3.93235 -3.33568 0.96968 +H -6.28709 -3.02089 0.23134 +C 2.38500 -0.12671 -0.08118 +H 1.32619 -0.33354 -0.02804 +H 2.87922 -0.15960 -1.04774 +H 2.98052 -0.18280 0.82509 +I 2.55200 -2.83530 -0.09916 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer13.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer13.xyz new file mode 100644 index 0000000..b4dca39 --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer13.xyz @@ -0,0 +1,44 @@ +42 +-60.34466953 +C -0.45433 1.85825 1.06516 +C -1.18178 1.83944 -0.28640 +C -0.21114 1.86161 -1.46901 +C 0.73169 2.81973 1.04394 +C 0.94724 2.82619 -1.21686 +C 0.26930 4.23498 0.63563 +C 0.41516 4.23951 -0.89485 +H -1.15729 2.16310 1.84232 +H -0.74408 2.16479 -2.37153 +H 0.89728 4.99578 1.09841 +H -0.11971 0.84981 1.30877 +H -1.86728 2.69448 -0.33732 +H 0.16473 0.85394 -1.64012 +H 1.22769 2.80645 2.01679 +H 1.61804 2.82006 -2.07882 +H -0.75446 4.41503 0.95459 +H 1.11997 5.00175 -1.22617 +H -0.52973 4.42497 -1.40006 +N 1.67306 2.41885 -0.00867 +C 2.95360 3.10332 0.11675 +H 3.60042 2.81171 -0.70878 +H 2.85960 4.19044 0.11145 +H 3.42983 2.80591 1.04925 +O -1.96618 0.65149 -0.39583 +C -3.18158 0.67400 0.17480 +O -3.62478 1.64566 0.74028 +C -3.90113 -0.60960 0.02393 +C -3.30246 -1.72501 -0.55709 +C -5.21135 -0.69009 0.49151 +C -4.01312 -2.90535 -0.66771 +H -2.28642 -1.66145 -0.91290 +C -5.91621 -1.87236 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1.63214 +H -1.88875 2.32194 -2.06480 +H -2.33516 2.19683 2.05047 +H -0.30945 4.33258 -0.95831 +H -2.29562 4.46406 1.22649 +H -0.55766 4.25400 1.42628 +N -2.27646 1.83630 -0.03737 +C -3.67765 2.23651 -0.17517 +H -4.26480 1.78744 0.63728 +H -3.81533 3.32794 -0.14408 +H -4.06932 1.86286 -1.13084 +O 1.63636 0.82204 0.40151 +C 2.83850 1.07345 -0.14378 +O 3.11097 2.12276 -0.67138 +C 3.76937 -0.08157 -0.01598 +C 3.35252 -1.31688 0.49356 +C 5.09164 0.09258 -0.43946 +C 4.25935 -2.36992 0.57925 +H 2.31802 -1.45179 0.81113 +C 5.99512 -0.96105 -0.34669 +H 5.39178 1.06274 -0.83958 +C 5.57866 -2.19210 0.16241 +H 3.93249 -3.33539 0.97008 +H 7.02754 -0.82464 -0.67477 +H 6.28718 -3.02059 0.23158 +C -2.38492 -0.12684 -0.08114 +H -2.87916 -0.15968 -1.04769 +H -1.32608 -0.33358 -0.02803 +H -2.98040 -0.18300 0.82516 +I -2.55176 -2.83540 -0.09920 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer14.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer14.xyz new file mode 100644 index 0000000..71d4d67 --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer14.xyz @@ -0,0 +1,44 @@ +42 +-60.34464765 +C -0.48866 1.81891 1.04869 +C -1.21801 1.80396 -0.30168 +C -0.24808 1.82473 -1.48475 +C 0.69609 2.78277 1.02685 +C 0.91223 2.78725 -1.23128 +C 0.22982 4.19676 0.61804 +C 0.37755 4.20057 -0.91198 +H -1.19058 2.12149 1.82763 +H -0.78032 2.13102 -2.38666 +H 0.85466 4.95959 1.08177 +H -0.15393 0.80936 1.28869 +H -1.89951 2.66221 -0.35065 +H 0.12380 0.81579 -1.65928 +H 1.18963 2.77361 2.00133 +H 1.58266 2.78035 -2.09362 +H -0.79482 4.37340 0.93619 +H 1.08125 4.96361 -1.24370 +H -0.56700 4.38372 -1.41869 +N 1.64062 2.37741 -0.02323 +C 2.91181 3.08330 0.09750 +H 2.80317 4.16868 0.09283 +H 3.39880 2.79430 1.02739 +H 3.55939 2.80167 -0.73102 +O -2.00872 0.62002 -0.41328 +C -3.21538 0.64243 0.17501 +O -3.64425 1.60880 0.76029 +C -3.94689 -0.63367 0.01597 +C -3.37047 -1.74052 -0.60255 +C -5.24622 -0.71502 0.51280 +C -4.09245 -2.91317 -0.72146 +H -2.36288 -1.67581 -0.98153 +C -5.96238 -1.88967 0.38847 +H -5.67221 0.15402 0.99105 +C -5.38587 -2.98903 -0.22856 +H -3.64550 -3.77261 -1.19834 +H -6.96947 -1.95139 0.77301 +H -5.94510 -3.90808 -0.32418 +C 2.25028 0.42474 0.03745 +H 2.85166 0.66060 -0.82159 +H 2.56448 0.73871 1.01351 +H 1.21317 0.18930 -0.08515 +I 3.04273 -2.00580 0.12456 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer14_reopt.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer14_reopt.xyz new file mode 100644 index 0000000..6548c1c --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer14_reopt.xyz @@ -0,0 +1,44 @@ +42 +tsa_conformer14.log Energy: -706580.4136710 +C -0.05175 1.72782 -1.08560 +C 0.63509 1.82444 0.28328 +C -0.32931 1.64100 1.45597 +C -1.40631 2.43565 -1.08408 +C -1.65320 2.36431 1.20532 +C -1.27578 3.91354 -0.64440 +C -1.43722 3.86482 0.89439 +H 0.59626 2.18668 -1.84581 +H 0.12827 2.03761 2.37419 +H -2.05474 4.53361 -1.10877 +H -0.16996 0.67193 -1.36572 +H 1.12844 2.80574 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b/examples/tropanes_example/tsa_conformers/tsa_conformer15.xyz new file mode 100644 index 0000000..342f170 --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer15.xyz @@ -0,0 +1,44 @@ +42 +-60.34460493 +C -0.51908 1.80400 1.01451 +C -1.25735 1.80255 -0.33060 +C -0.29223 1.83004 -1.51692 +C 0.65898 2.77510 0.99658 +C 0.86356 2.79780 -1.26544 +C 0.18864 4.19078 0.60015 +C 0.32891 4.20711 -0.93092 +H -1.21749 2.08908 1.80300 +H -0.82910 2.13202 -2.41746 +H 0.81499 4.95111 1.06595 +H -0.17105 0.79489 1.23417 +H -1.93713 2.66280 -0.36892 +H 0.08801 0.82427 -1.68900 +H 1.15922 2.75838 1.96720 +H 1.53016 2.79920 -2.13068 +H -0.83459 4.36379 0.92473 +H 1.03091 4.97341 -1.25880 +H -0.61801 4.39419 -1.43170 +N 1.59635 2.38505 -0.06329 +C 2.87745 3.06820 0.05864 +H 2.78031 4.15483 0.06820 +H 3.36424 2.75996 0.98209 +H 3.51648 2.78821 -0.77684 +O -2.05189 0.62189 -0.44775 +C -3.25271 0.64201 0.15335 +O -3.67092 1.60361 0.75401 +C -3.99141 -0.62891 -0.01181 +C -3.43603 -1.72364 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a/examples/tropanes_example/tsa_conformers/tsa_conformer16.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer16.xyz new file mode 100644 index 0000000..b52c0e8 --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer16.xyz @@ -0,0 +1,44 @@ +42 +-60.34459726 +C -0.14733 1.73124 1.60619 +C -1.17683 1.78762 0.47606 +C -0.51685 1.89419 -0.90542 +C 0.99509 2.71726 1.36240 +C 0.66919 2.85560 -0.87947 +C 0.44516 4.14572 1.15946 +C 0.22476 4.23972 -0.35904 +H -0.63357 1.96761 2.55389 +H -1.25650 2.24703 -1.62613 +H 1.16395 4.88827 1.50521 +H 0.23840 0.71587 1.68494 +H -1.85425 2.63901 0.61673 +H -0.19661 0.90392 -1.22991 +H 1.70607 2.65984 2.18982 +H 1.11663 2.90703 -1.87434 +H -0.47406 4.29314 1.72141 +H 0.82776 5.03202 -0.80176 +H -0.81369 4.43474 -0.61571 +N 1.66282 2.39005 0.09708 +C 2.93009 3.09627 -0.04849 +H 2.82858 4.17957 0.03144 +H 3.62240 2.76084 0.72186 +H 3.35953 2.86436 -1.02150 +O -1.96196 0.59708 0.54797 +C -3.19489 0.65500 0.01928 +O -3.64983 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-2.83576 -0.09922 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer17.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer17.xyz new file mode 100644 index 0000000..891eb7e --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer17.xyz @@ -0,0 +1,44 @@ +42 +-60.34456221 +C -0.49476 1.83269 1.05613 +C -1.22603 1.81206 -0.29287 +C -0.25598 1.83076 -1.47561 +C 0.68098 2.80693 1.03213 +C 0.89569 2.80489 -1.22892 +C 0.20631 4.21629 0.61775 +C 0.35245 4.21550 -0.91287 +H -1.19807 2.12744 1.83677 +H -0.79028 2.12394 -2.38062 +H 0.82798 4.98425 1.07723 +H -0.14730 0.82712 1.29317 +H -1.90911 2.66902 -0.34410 +H 0.12626 0.82423 -1.63928 +H 1.17665 2.80280 2.00525 +H 1.56632 2.79941 -2.09095 +H -0.81884 4.38900 0.93633 +H 1.05139 4.98177 -1.24726 +H -0.59359 4.39160 -1.41924 +N 1.62558 2.41060 -0.01886 +C 2.90071 3.10607 0.10026 +H 3.38067 2.82081 1.03459 +H 3.54873 2.81194 -0.72329 +H 2.79756 4.19226 0.08577 +O -2.01543 0.62719 -0.40025 +C -3.22612 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-1.27604 3.91358 -0.64446 +C -1.43746 3.86482 0.89434 +H 0.59618 2.18683 -1.84585 +H 0.12809 2.03766 2.37413 +H -2.05508 4.53359 -1.10879 +H -0.17007 0.67201 -1.36591 +H 1.12830 2.80580 0.35600 +H -0.50290 0.57093 1.63229 +H -1.88926 2.32165 -2.06479 +H -2.33555 2.19670 2.05049 +H -0.31027 4.33263 -0.95847 +H -2.29638 4.46389 1.22639 +H -0.55838 4.25412 1.42613 +N -2.27682 1.83605 -0.03732 +C -3.67810 2.23597 -0.17511 +H -4.06971 1.86219 -1.13075 +H -4.26514 1.78681 0.63737 +H -3.81599 3.32737 -0.14406 +O 1.63609 0.82235 0.40149 +C 2.83822 1.07385 -0.14380 +O 3.11062 2.12318 -0.67141 +C 3.76917 -0.08110 -0.01598 +C 3.35240 -1.31645 0.49355 +C 5.09144 0.09315 -0.43942 +C 4.25931 -2.36941 0.57926 +H 2.31790 -1.45144 0.81109 +C 5.99500 -0.96041 -0.34663 +H 5.39152 1.06334 -0.83954 +C 5.57862 -2.19150 0.16246 +H 3.93251 -3.33491 0.97008 +H 7.02741 -0.82392 -0.67469 +H 6.28720 -3.01993 0.23164 +C -2.38486 -0.12715 -0.08101 +H -1.32598 -0.33363 -0.02771 +H -2.98045 -0.18352 0.82520 +H -2.87897 -0.16010 -1.04762 +I -2.55095 -2.83580 -0.09921 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer18.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer18.xyz new file mode 100644 index 0000000..cd691a0 --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer18.xyz @@ -0,0 +1,44 @@ +42 +-60.34455353 +C -0.48284 1.85847 1.07516 +C -1.20151 1.82854 -0.28081 +C -0.22267 1.84000 -1.45674 +C 0.70130 2.82247 1.05434 +C 0.93394 2.80691 -1.20479 +C 0.24037 4.23307 0.62885 +C 0.39779 4.22276 -0.90047 +H -1.19151 2.16734 1.84545 +H -0.74902 2.13566 -2.36559 +H 0.86431 4.99883 1.08891 +H -0.14730 0.85240 1.32745 +H -1.88572 2.68383 -0.34346 +H 0.15306 0.83047 -1.61724 +H 1.18928 2.81972 2.03138 +H 1.61144 2.79300 -2.06137 +H -0.78588 4.41510 0.93859 +H 1.10388 4.98275 -1.23414 +H -0.54349 4.40192 -1.41458 +N 1.65140 2.41294 0.01303 +C 2.92962 3.10190 0.13943 +H 2.83435 4.18851 0.11131 +H 3.39616 2.82416 1.08279 +H 3.58563 2.79384 -0.67264 +O 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-0.02785 +H -2.98053 -0.18283 0.82518 +H -2.87917 -0.15943 -1.04766 +I -2.55215 -2.83524 -0.09922 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer19.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer19.xyz new file mode 100644 index 0000000..77b6f1c --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer19.xyz @@ -0,0 +1,44 @@ +42 +-60.34450075 +C -0.32020 1.91666 1.31475 +C -1.22340 1.83251 0.08293 +C -0.41906 1.77760 -1.22298 +C 0.84912 2.87200 1.07850 +C 0.76024 2.74670 -1.18800 +C 0.33470 4.26424 0.65322 +C 0.27379 4.17908 -0.88078 +H -0.90225 2.26165 2.17065 +H -1.07668 2.03140 -2.05604 +H 1.01935 5.04554 0.98238 +H 0.04696 0.92006 1.55475 +H -1.90641 2.69040 0.04843 +H -0.06557 0.75940 -1.38527 +H 1.47067 2.91370 1.97566 +H 1.30954 2.68499 -2.12985 +H -0.63676 4.47252 1.09514 +H 0.92546 4.91736 -1.34730 +H -0.73089 4.33767 -1.26514 +N 1.64197 2.40659 -0.06485 +C 2.92794 3.08615 -0.15372 +H 2.83321 4.17194 -0.20334 +H 3.53015 2.83358 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a/examples/tropanes_example/tsa_conformers/tsa_conformer69.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer69.xyz new file mode 100644 index 0000000..2fe3be8 --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer69.xyz @@ -0,0 +1,44 @@ +42 +-60.34291366 +C -0.52862 1.83302 1.06849 +C -1.25127 1.81220 -0.28572 +C -0.27568 1.82661 -1.46441 +C 0.65950 2.79209 1.04853 +C 0.88240 2.79182 -1.21235 +C 0.20007 4.20661 0.63449 +C 0.34959 4.20599 -0.89583 +H -1.23356 2.14280 1.84188 +H -0.80449 2.12581 -2.37066 +H 0.82776 4.96813 1.09638 +H -0.19893 0.82423 1.31828 +H -1.93240 2.67045 -0.34175 +H 0.09934 0.81747 -1.62928 +H 1.15217 2.78046 2.02299 +H 1.55586 2.78272 -2.07212 +H -0.82422 4.38905 0.95043 +H 1.05471 4.96742 -1.22822 +H -0.59413 4.38969 -1.40384 +N 1.60541 2.39018 -0.00020 +C 2.88348 3.07979 0.12757 +H 2.78638 4.16622 0.10929 +H 3.35272 2.79378 1.06703 +H 3.53721 2.77985 -0.68931 +O -2.04149 0.62819 -0.39548 +C -3.25144 0.65399 0.18716 +O -3.68116 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a/examples/tropanes_example/tsa_conformers/tsa_conformer8_reopt.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer8_reopt.xyz new file mode 100644 index 0000000..b978047 --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer8_reopt.xyz @@ -0,0 +1,44 @@ +42 +tsa_conformer8.log Energy: -706580.4068374 +C 0.32922 1.64090 1.45590 +C -0.63525 1.82433 0.28327 +C 0.05153 1.72784 -1.08566 +C 1.65303 2.36435 1.20523 +C 1.40602 2.43580 -1.08417 +C 1.43690 3.86486 0.89439 +C 1.27542 3.91366 -0.64440 +H -0.12833 2.03738 2.37417 +H -0.59657 2.18667 -1.84579 +H 2.29575 4.46404 1.22644 +H 0.50281 0.57080 1.63218 +H -1.12864 2.80561 0.35610 +H 0.16987 0.67195 -1.36587 +H 2.33525 2.19682 2.05046 +H 1.88882 2.32186 -2.06480 +H 0.55779 4.25402 1.42623 +H 2.05435 4.53380 -1.10874 +H 0.30957 4.33257 -0.95835 +N 2.27652 1.83625 -0.03737 +C 3.67773 2.23641 -0.17519 +H 3.81544 3.32783 -0.14413 +H 4.26487 1.78735 0.63727 +H 4.06938 1.86271 -1.13085 +O -1.63632 0.82212 0.40154 +C 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-2.06061 0.14062 diff --git a/examples/tropanes_example/tsa_conformers/tsa_conformer9_reopt.xyz b/examples/tropanes_example/tsa_conformers/tsa_conformer9_reopt.xyz new file mode 100644 index 0000000..f304083 --- /dev/null +++ b/examples/tropanes_example/tsa_conformers/tsa_conformer9_reopt.xyz @@ -0,0 +1,44 @@ +42 +tsa_conformer9.log Energy: -706580.4079983 +C -0.05185 1.72774 -1.08568 +C 0.63507 1.82446 0.28317 +C -0.32925 1.64115 1.45595 +C -1.40641 2.43558 -1.08411 +C -1.65316 2.36441 1.20533 +C -1.27591 3.91350 -0.64455 +C -1.43725 3.86490 0.89427 +H 0.59613 2.18656 -1.84593 +H 0.12839 2.03784 2.37409 +H -2.05493 4.53352 -1.10890 +H -0.17012 0.67181 -1.36577 +H 1.12842 2.80577 0.35581 +H -0.50273 0.57107 1.63245 +H -1.88932 2.32147 -2.06467 +H -2.33527 2.19692 2.05066 +H -0.31012 4.33246 -0.95864 +H -2.29614 4.46402 1.22630 +H -0.55813 4.25425 1.42597 +N -2.27673 1.83607 -0.03713 +C -3.67800 2.23604 -0.17485 +H -3.81582 3.32746 -0.14410 +H -4.06976 1.86201 -1.13033 +H -4.26496 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a/examples/tropanes_example/tsb_conformers/energies.dat b/examples/tropanes_example/tsb_conformers/energies.dat new file mode 100644 index 0000000..edde61f --- /dev/null +++ b/examples/tropanes_example/tsb_conformers/energies.dat @@ -0,0 +1,23 @@ + Structure E_SPC E ZPE H_SPC T.S T.qh-S G(T)_SPC qh-G(T)_SPC + ********************************************************************************************************************************************** +o tsb_conformer10 -1126.005390 -1125.062755 0.361894 -1125.623934 0.069551 0.065733 -1125.693485 -1125.689667 +o tsb_conformer11 -1126.005389 -1125.062755 0.361891 -1125.623936 0.069549 0.065733 -1125.693485 -1125.689669 +o tsb_conformer12 -1126.005390 -1125.062755 0.361893 -1125.623936 0.069549 0.065732 -1125.693485 -1125.689668 +o tsb_conformer13 -1126.005391 -1125.062755 0.361892 -1125.623938 0.069549 0.065733 -1125.693487 -1125.689670 +o tsb_conformer14 -1126.005391 -1125.062755 0.361892 -1125.623938 0.069550 0.065733 -1125.693488 -1125.689671 +o tsb_conformer15 -1126.005390 -1125.062755 0.361893 -1125.623935 0.069550 0.065732 -1125.693485 -1125.689668 +o tsb_conformer16 -1126.005390 -1125.062755 0.361893 -1125.623936 0.069549 0.065732 -1125.693485 -1125.689668 +o tsb_conformer17 -1126.005390 -1125.062755 0.361891 -1125.623938 0.069548 0.065732 -1125.693486 -1125.689670 +o tsb_conformer18 -1126.005391 -1125.062755 0.361894 -1125.623935 0.069551 0.065733 -1125.693485 -1125.689668 +o tsb_conformer19 -1126.005391 -1125.062755 0.361892 -1125.623937 0.069550 0.065733 -1125.693487 -1125.689669 +o tsb_conformer1 -1126.005392 -1125.062755 0.361891 -1125.623939 0.069547 0.065732 -1125.693487 -1125.689672 +o tsb_conformer20 -1126.005391 -1125.062755 0.361893 -1125.623936 0.069549 0.065732 -1125.693486 -1125.689669 +o tsb_conformer2 -1126.005391 -1125.062755 0.361892 -1125.623938 0.069550 0.065733 -1125.693488 -1125.689671 +o tsb_conformer3 -1126.005390 -1125.062755 0.361892 -1125.623936 0.069550 0.065733 -1125.693486 -1125.689669 +o tsb_conformer4 -1126.005391 -1125.062755 0.361891 -1125.623938 0.069550 0.065733 -1125.693488 -1125.689671 +o tsb_conformer5 -1126.005390 -1125.062755 0.361891 -1125.623937 0.069549 0.065733 -1125.693487 -1125.689670 +o tsb_conformer6 -1126.005393 -1125.062755 0.361892 -1125.623940 0.069547 0.065732 -1125.693486 -1125.689671 +o tsb_conformer7 -1126.005391 -1125.062755 0.361892 -1125.623937 0.069549 0.065732 -1125.693485 -1125.689669 +o tsb_conformer8 -1126.010502 -1125.062425 0.361113 -1125.629518 0.071260 0.066602 -1125.700778 -1125.696120 +o tsb_conformer9 -1126.005392 -1125.062755 0.361894 -1125.623936 0.069551 0.065733 -1125.693487 -1125.689669 + ********************************************************************************************************************************************** diff --git a/examples/tropanes_example/tsb_conformers/tsb_conformer1.xyz b/examples/tropanes_example/tsb_conformers/tsb_conformer1.xyz new file mode 100644 index 0000000..ddce1b2 --- 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--git a/examples/tropanes_example/tsb_conformers/tsb_conformer84.xyz b/examples/tropanes_example/tsb_conformers/tsb_conformer84.xyz new file mode 100644 index 0000000..d321ece --- /dev/null +++ b/examples/tropanes_example/tsb_conformers/tsb_conformer84.xyz @@ -0,0 +1,44 @@ +42 +-60.34495810 +C 1.29909 -0.75397 1.26088 +C 2.03937 -0.56257 -0.06458 +C 1.31173 0.40706 -1.00598 +C -0.21057 -0.89711 1.02578 +C -0.19858 0.14430 -1.00143 +C -0.49176 -2.02910 0.02602 +C -0.48924 -1.32425 -1.34289 +H 1.67522 -1.64548 1.76425 +H 1.70207 0.28186 -2.01689 +H -1.45300 -2.49671 0.23244 +H 1.50841 0.09611 1.91101 +H 2.16609 -1.52548 -0.57373 +H 1.52388 1.43301 -0.69952 +H -0.71922 -1.04366 1.98195 +H -0.69385 0.84054 -1.68271 +H 0.26722 -2.80560 0.09143 +H -1.45214 -1.41981 -1.84149 +H 0.26788 -1.72527 -2.01296 +N -0.75513 0.27806 0.34562 +C -2.78288 0.17905 0.27496 +H -2.78026 1.05505 -0.34681 +H -2.72499 -0.79738 -0.15563 +H -2.85938 0.29090 1.34021 +O 3.34623 -0.06501 0.24018 +C 4.29928 -0.28368 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a/examples/tropanes_example/tsb_conformers/tsb_conformer86.xyz b/examples/tropanes_example/tsb_conformers/tsb_conformer86.xyz new file mode 100644 index 0000000..b8decf0 --- /dev/null +++ b/examples/tropanes_example/tsb_conformers/tsb_conformer86.xyz @@ -0,0 +1,44 @@ +42 +-60.34492414 +C 1.35620 -0.66762 1.23393 +C 2.03279 -1.19472 -0.03906 +C 1.35758 -0.68333 -1.31939 +C -0.17130 -0.70398 1.09621 +C -0.16969 -0.72910 -1.18076 +C -0.65568 -2.11782 0.74353 +C -0.63419 -2.14251 -0.79556 +H 1.66039 -1.28145 2.08382 +H 1.66746 -1.30378 -2.16243 +H -1.66007 -2.28390 1.12897 +H 1.68583 0.35120 1.43249 +H 2.00263 -2.28975 -0.03166 +H 1.68105 0.33574 -1.52628 +H -0.62554 -0.32291 2.01412 +H -0.63062 -0.37166 -2.10502 +H -0.00787 -2.87552 1.17937 +H -1.62026 -2.35476 -1.20591 +H 0.04535 -2.89648 -1.18771 +N -0.61794 0.08628 -0.05123 +C -2.62070 0.23405 -0.02920 +H -2.57989 0.68705 0.94508 +H -2.60103 0.87633 -0.88547 +H -2.66203 -0.81973 -0.20103 +O 3.44378 -0.93491 -0.03992 +C 3.90013 0.32245 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a/examples/tropanes_example/tsb_conformers/tsb_conformer88.xyz b/examples/tropanes_example/tsb_conformers/tsb_conformer88.xyz new file mode 100644 index 0000000..034967a --- /dev/null +++ b/examples/tropanes_example/tsb_conformers/tsb_conformer88.xyz @@ -0,0 +1,44 @@ +42 +-60.34495463 +C 1.37267 -0.70874 1.24269 +C 2.04667 -1.22595 -0.03591 +C 1.36761 -0.70716 -1.31119 +C -0.15513 -0.75002 1.10829 +C -0.15954 -0.75212 -1.16997 +C -0.63346 -2.16264 0.74144 +C -0.63063 -2.16621 -0.79800 +H 1.68250 -1.32583 2.08814 +H 1.67563 -1.32188 -2.15904 +H -1.63099 -2.34455 1.13739 +H 1.69816 0.31070 1.44492 +H 2.01905 -2.32109 -0.03634 +H 1.69023 0.31349 -1.51199 +H -0.61043 -0.37878 2.02965 +H -0.62154 -0.38350 -2.08905 +H 0.02596 -2.92083 1.15876 +H -1.62481 -2.35884 -1.19747 +H 0.03590 -2.92166 -1.20902 +N -0.60100 0.05049 -0.03065 +C -2.61828 0.19697 -0.01818 +H -2.71757 -0.86456 -0.06670 +H -2.63631 0.68048 0.93727 +H -2.67411 0.79263 -0.91198 +O 3.45703 -0.96217 -0.03855 +C 3.90901 0.29690 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a/examples/tropanes_example/tsb_conformers/tsb_conformer8_reopt.xyz b/examples/tropanes_example/tsb_conformers/tsb_conformer8_reopt.xyz new file mode 100644 index 0000000..1229a3e --- /dev/null +++ b/examples/tropanes_example/tsb_conformers/tsb_conformer8_reopt.xyz @@ -0,0 +1,44 @@ +42 +tsb_conformer8.log Energy: -706582.2521545 +C 0.98468 0.49575 -0.95947 +C 1.64317 0.43978 0.42487 +C 0.86504 -0.42618 1.41587 +C -0.53289 0.68151 -0.83621 +C -0.64160 -0.15243 1.31563 +C -0.88230 1.90683 0.02937 +C -0.95781 1.34683 1.47179 +H 1.41141 1.33175 -1.53134 +H 1.20584 -0.21740 2.44070 +H -1.83991 2.34457 -0.28098 +H 1.22349 -0.42404 -1.51458 +H 1.72365 1.46682 0.81155 +H 1.08236 -1.48784 1.22654 +H -0.99820 0.71546 -1.83245 +H -1.19285 -0.78162 2.03017 +H -0.12377 2.69342 -0.08177 +H -1.95565 1.49086 1.90609 +H -0.24363 1.83049 2.15208 +N -1.12924 -0.43171 -0.05720 +C -3.07693 -0.29967 -0.09831 +H -3.15157 -0.50129 -1.16283 +H -3.22791 -1.10848 0.61065 +H -3.17012 0.72210 0.24570 +O 2.96202 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a/examples/tropanes_example/tsb_conformers/tsb_conformer98.xyz b/examples/tropanes_example/tsb_conformers/tsb_conformer98.xyz new file mode 100644 index 0000000..182f067 --- /dev/null +++ b/examples/tropanes_example/tsb_conformers/tsb_conformer98.xyz @@ -0,0 +1,44 @@ +42 +-60.34464783 +C 1.29000 -0.71323 1.22023 +C 2.03588 -0.53023 -0.10317 +C 1.31457 0.43800 -1.05093 +C -0.21984 -0.84937 0.98410 +C -0.19555 0.17412 -1.05267 +C -0.51160 -1.98696 -0.00528 +C -0.48171 -1.29846 -1.38202 +H 1.65998 -1.60479 1.72804 +H 1.71076 0.31031 -2.05922 +H -1.48587 -2.42814 0.19660 +H 1.50284 0.13792 1.86797 +H 2.16129 -1.49584 -0.60754 +H 1.52459 1.46451 -0.74492 +H -0.72870 -0.98433 1.94180 +H -0.69004 0.86390 -1.74092 +H 0.23009 -2.77838 0.07685 +H -1.43365 -1.40174 -1.89970 +H 0.28827 -1.70774 -2.03222 +N -0.75626 0.32146 0.29115 +C -2.77694 0.20713 0.23228 +H -2.81922 0.17151 1.30230 +H -2.86630 1.15727 -0.25999 +H -2.77101 -0.69113 -0.34490 +O 3.34301 -0.03636 0.20609 +C 4.29783 -0.25362 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a/examples/tropanes_example/tsb_conformers/tsb_conformer9_reopt.xyz b/examples/tropanes_example/tsb_conformers/tsb_conformer9_reopt.xyz new file mode 100644 index 0000000..a280412 --- /dev/null +++ b/examples/tropanes_example/tsb_conformers/tsb_conformer9_reopt.xyz @@ -0,0 +1,44 @@ +42 +tsb_conformer9.log Energy: -706579.0453803 +C -0.98450 0.65908 1.28916 +C -1.66037 1.15171 0.00002 +C -0.98448 0.65913 -1.28913 +C 0.54342 0.71883 1.15451 +C 0.54344 0.71890 -1.15446 +C 1.03608 2.12728 0.77411 +C 1.03608 2.12733 -0.77396 +H -1.29950 1.29378 2.13089 +H -1.29947 1.29386 -2.13085 +H 2.04199 2.30947 1.17435 +H -1.30211 -0.36422 1.52313 +H -1.61520 2.25014 0.00004 +H -1.30207 -0.36416 -1.52313 +H 1.01685 0.33700 2.07130 +H 1.01690 0.33713 -2.07126 +H 0.38279 2.90141 1.19998 +H 2.04198 2.30956 -1.17420 +H 0.38278 2.90148 -1.19977 +N 0.99008 -0.09460 0.00001 +C 2.95211 -0.21894 0.00009 +H 2.98901 -0.76461 0.93822 +H 2.98910 -0.76416 -0.93829 +H 3.16296 0.84231 0.00041 +O -3.07073 0.91345 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b/examples/tropanes_example/tsud.xyz @@ -0,0 +1,44 @@ +42 +tsud.log Energy: -706574.7423973 +C 0.94507 1.11151 -0.67194 +C 1.63563 0.58094 0.59081 +C 0.93415 -0.66793 1.14710 +C -0.57954 1.14257 -0.50634 +C -0.58600 -0.44062 1.16891 +C -0.99581 1.92796 0.75059 +C -0.98014 0.86792 1.88007 +H 1.30770 2.12697 -0.88942 +H 1.28551 -0.88188 2.16577 +H -1.99566 2.36271 0.62280 +H 1.23533 0.48888 -1.53149 +H 1.58246 1.36322 1.36440 +H 1.17666 -1.55867 0.55879 +H -1.05567 1.51963 -1.42367 +H -1.08529 -1.32271 1.59616 +H -0.30802 2.76359 0.94006 +H -1.96518 0.77401 2.35531 +H -0.26881 1.10914 2.68183 +N -1.09467 -0.21445 -0.20641 +C -3.04833 -0.18262 -0.20260 +H -3.12249 0.21683 -1.20995 +H -3.15171 -1.25185 -0.04345 +H -3.18934 0.48235 0.63924 +O 3.03222 0.50292 0.28970 +C 3.83011 -0.56663 0.40077 +O 3.48609 -1.65516 0.78322 +C 5.22986 -0.24462 -0.01632 +C 6.17768 -1.27185 0.04666 +C 5.60861 1.02754 -0.45933 +C 7.49467 -1.02913 -0.33101 +H 5.86077 -2.25618 0.39573 +C 6.92736 1.26669 -0.83662 +H 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