From f7e2bf239f8d83cd88928cb224d8dd0f0eec61fe Mon Sep 17 00:00:00 2001 From: Hendrik Heenen Date: Sun, 21 Jan 2018 11:40:48 +0100 Subject: [PATCH 1/8] Added MOF-FF src, doc and example files --- doc/src/Eqs/angle_class2_p6.jpg | Bin 0 -> 13873 bytes doc/src/Eqs/angle_cosine_buck6d.jpg | Bin 0 -> 5374 bytes doc/src/Eqs/improper_inversion_harmonic.jpg | Bin 0 -> 4649 bytes doc/src/Eqs/pair_buck6d.jpg | Bin 0 -> 7074 bytes doc/src/Eqs/pair_buck6d.txt | 9 + doc/src/Eqs/pair_coul_gauss.jpg | Bin 0 -> 7224 bytes doc/src/Section_packages.txt | 45 + doc/src/angle_class2.txt | 25 +- doc/src/angle_cosine_buck6d.txt | 65 + doc/src/improper_inversion_harmonic.txt | 65 + doc/src/pair_buck6d_coul_gauss.txt | 138 + examples/USER/mofff/hkust1.data | 5970 +++++++++++++++++ examples/USER/mofff/hkust1.in | 93 + examples/USER/mofff/hkust1_long.in | 94 + src/USER-MOFFF/angle_class2_p6.cpp | 487 ++ src/USER-MOFFF/angle_class2_p6.h | 60 + src/USER-MOFFF/angle_cosine_buck6d.cpp | 386 ++ src/USER-MOFFF/angle_cosine_buck6d.h | 62 + .../improper_inversion_harmonic.cpp | 337 + src/USER-MOFFF/improper_inversion_harmonic.h | 54 + src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp | 590 ++ src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h | 79 + .../pair_buck6d_coul_gauss_long.cpp | 646 ++ src/USER-MOFFF/pair_buck6d_coul_gauss_long.h | 80 + 24 files changed, 9282 insertions(+), 3 deletions(-) create mode 100644 doc/src/Eqs/angle_class2_p6.jpg create mode 100644 doc/src/Eqs/angle_cosine_buck6d.jpg create mode 100644 doc/src/Eqs/improper_inversion_harmonic.jpg create mode 100644 doc/src/Eqs/pair_buck6d.jpg create mode 100644 doc/src/Eqs/pair_buck6d.txt create mode 100644 doc/src/Eqs/pair_coul_gauss.jpg create mode 100644 doc/src/angle_cosine_buck6d.txt create mode 100644 doc/src/improper_inversion_harmonic.txt create mode 100644 doc/src/pair_buck6d_coul_gauss.txt create mode 100644 examples/USER/mofff/hkust1.data create mode 100644 examples/USER/mofff/hkust1.in create mode 100644 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zhcrpTCN?%|^m}FfLI)IToixMDU!RXWaXl@Fwc%uhmE8fRTGo4ZO36t1!NjV2b?nSs zQBhsnYTdX}bFUm+QA3KcvBJ)lC=On(=+}zYMLi(HOwY^{15Opx9G^SSKhpZC|Mr_- zSwm#aH>Oo@4wNMr&S@)M4?28}TD=WlL+q0_{U}Q!7Q1}evBR`9Zqqt45cBVg=Hg%f E0R|_68vp(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW + 2 12.0107 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene + 3 1.0079 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene + 4 63.5460 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW + 5 15.9994 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW + 6 12.0107 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +Atoms + + 1 1 1 0.15000 8.511363 10.227518 8.511602 # buck6d->(c3_c2h1@ph)|benzene + 2 1 2 -0.12000 9.663229 9.663426 7.945909 # buck6d->(c3_c2h1@ph)|benzene + 3 1 1 0.15000 10.227441 8.511503 8.511368 # buck6d->(c3_c2h1@ph)|benzene + 4 1 2 -0.12000 9.663300 7.945929 9.663330 # buck6d->(c3_c2h1@ph)|benzene + 5 1 1 0.15000 8.511325 8.511388 10.227535 # buck6d->(c3_c2h1@ph)|benzene + 6 1 2 -0.12000 7.945739 9.663310 9.663470 # buck6d->(c3_c2h1@ph)|benzene + 7 1 3 0.12000 10.109919 10.110287 7.050035 # buck6d->(h1_c1@ph)|benzene + 8 1 3 0.12000 10.110158 7.050114 10.110112 # buck6d->(h1_c1@ph)|benzene + 9 1 3 0.12000 7.049841 10.110023 10.110259 # buck6d->(h1_c1@ph)|benzene + 10 1 4 1.06000 7.499041 0.000097 7.499090 # buck6d->(cu5_cu1o4@cu2)|CuPW + 11 1 4 1.06000 5.721043 0.000123 5.721760 # buck6d->(cu5_cu1o4@cu2)|CuPW + 12 1 5 -0.65000 4.840530 -1.387225 6.780507 # buck6d->(o2_c1cu1@co2)|CuPW + 13 1 6 0.62000 5.372812 -1.829110 7.847543 # buck6d->(c3_c1o2@co2)|CuPW + 14 1 5 -0.65000 6.440249 -1.387650 8.379219 # buck6d->(o2_c1cu1@co2)|CuPW + 15 1 5 -0.65000 4.841104 1.387548 6.780755 # buck6d->(o2_c1cu1@co2)|CuPW + 16 1 6 0.62000 5.373309 1.829329 7.847836 # buck6d->(c3_c1o2@co2)|CuPW + 17 1 5 -0.65000 6.440724 1.387871 8.379592 # buck6d->(o2_c1cu1@co2)|CuPW + 18 1 5 -0.65000 6.779575 -1.388074 4.841738 # buck6d->(o2_c1cu1@co2)|CuPW + 19 1 6 0.62000 7.847131 -1.829545 5.373362 # buck6d->(c3_c1o2@co2)|CuPW + 20 1 5 -0.65000 8.379258 -1.387691 6.440418 # buck6d->(o2_c1cu1@co2)|CuPW + 21 1 5 -0.65000 6.779295 1.388308 4.841441 # buck6d->(o2_c1cu1@co2)|CuPW + 22 1 6 0.62000 7.846839 1.829774 5.373125 # buck6d->(c3_c1o2@co2)|CuPW + 23 1 5 -0.65000 8.378904 1.387962 6.440208 # buck6d->(o2_c1cu1@co2)|CuPW + 24 1 1 0.15000 8.511270 -2.993007 -4.708908 # buck6d->(c3_c2h1@ph)|benzene + 25 1 2 -0.12000 9.663288 -3.557042 -5.274424 # buck6d->(c3_c2h1@ph)|benzene + 26 1 1 0.15000 10.227456 -4.709002 -4.708971 # buck6d->(c3_c2h1@ph)|benzene + 27 1 2 -0.12000 9.663390 -5.274613 -3.557016 # buck6d->(c3_c2h1@ph)|benzene + 28 1 1 0.15000 8.511535 -4.709026 -2.992754 # buck6d->(c3_c2h1@ph)|benzene + 29 1 2 -0.12000 7.945844 -3.557174 -3.556922 # buck6d->(c3_c2h1@ph)|benzene + 30 1 3 0.12000 10.110196 -3.110041 -6.170110 # buck6d->(h1_c1@ph)|benzene + 31 1 3 0.12000 10.110157 -6.170515 -3.110298 # buck6d->(h1_c1@ph)|benzene + 32 1 3 0.12000 7.049967 -3.110477 -3.110076 # buck6d->(h1_c1@ph)|benzene + 33 1 4 1.06000 7.498974 13.220478 -5.721375 # buck6d->(cu5_cu1o4@cu2)|CuPW + 34 1 4 1.06000 5.721723 -13.220289 -7.499457 # buck6d->(cu5_cu1o4@cu2)|CuPW + 35 1 5 -0.65000 6.780497 -11.832922 -8.379807 # buck6d->(o2_c1cu1@co2)|CuPW + 36 1 6 0.62000 7.847466 -11.391090 -7.847518 # buck6d->(c3_c1o2@co2)|CuPW + 37 1 5 -0.65000 8.379136 -11.832518 -6.779997 # buck6d->(o2_c1cu1@co2)|CuPW + 38 1 5 -0.65000 6.780824 11.833153 -8.379478 # buck6d->(o2_c1cu1@co2)|CuPW + 39 1 6 0.62000 7.847799 11.391293 -7.847244 # buck6d->(c3_c1o2@co2)|CuPW + 40 1 5 -0.65000 8.379519 11.832732 -6.779737 # buck6d->(o2_c1cu1@co2)|CuPW + 41 1 5 -0.65000 4.841857 -11.832064 -6.440915 # buck6d->(o2_c1cu1@co2)|CuPW + 42 1 6 0.62000 5.373386 -11.390666 -5.373363 # buck6d->(c3_c1o2@co2)|CuPW + 43 1 5 -0.65000 6.440464 -11.832509 -4.841135 # buck6d->(o2_c1cu1@co2)|CuPW + 44 1 5 -0.65000 4.841241 11.832334 -6.441203 # buck6d->(o2_c1cu1@co2)|CuPW + 45 1 6 0.62000 5.372825 11.390858 -5.373695 # buck6d->(c3_c1o2@co2)|CuPW + 46 1 5 -0.65000 6.439927 11.832729 -4.841529 # buck6d->(o2_c1cu1@co2)|CuPW + 47 1 1 0.15000 -2.992911 8.511494 -4.708848 # buck6d->(c3_c2h1@ph)|benzene + 48 1 2 -0.12000 -3.557058 9.663335 -5.274575 # buck6d->(c3_c2h1@ph)|benzene + 49 1 1 0.15000 -4.708922 10.227604 -4.709070 # buck6d->(c3_c2h1@ph)|benzene + 50 1 2 -0.12000 -5.274608 9.663473 -3.557176 # buck6d->(c3_c2h1@ph)|benzene + 51 1 1 0.15000 -4.709132 8.511529 -2.992979 # buck6d->(c3_c2h1@ph)|benzene + 52 1 2 -0.12000 -3.557187 7.945925 -3.556994 # buck6d->(c3_c2h1@ph)|benzene + 53 1 3 0.12000 -3.110356 10.109923 -6.170583 # buck6d->(h1_c1@ph)|benzene + 54 1 3 0.12000 -6.170511 10.110286 -3.110515 # buck6d->(h1_c1@ph)|benzene + 55 1 3 0.12000 -3.110480 7.050049 -3.110170 # buck6d->(h1_c1@ph)|benzene + 56 1 4 1.06000 -7.499259 -0.000141 -7.498795 # buck6d->(cu5_cu1o4@cu2)|CuPW + 57 1 4 1.06000 -5.721249 -0.000151 -5.721463 # buck6d->(cu5_cu1o4@cu2)|CuPW + 58 1 5 -0.65000 -4.841384 -1.387826 -6.780384 # buck6d->(o2_c1cu1@co2)|CuPW + 59 1 6 0.62000 -5.373470 -1.829621 -7.847437 # buck6d->(c3_c1o2@co2)|CuPW + 60 1 5 -0.65000 -6.441010 -1.388185 -8.379170 # buck6d->(o2_c1cu1@co2)|CuPW + 61 1 5 -0.65000 -4.841019 1.387474 -6.780240 # buck6d->(o2_c1cu1@co2)|CuPW + 62 1 6 0.62000 -5.373147 1.829327 -7.847262 # buck6d->(c3_c1o2@co2)|CuPW + 63 1 5 -0.65000 -6.440701 1.387868 -8.378943 # buck6d->(o2_c1cu1@co2)|CuPW + 64 1 5 -0.65000 -6.779589 -1.388034 -4.841127 # buck6d->(o2_c1cu1@co2)|CuPW + 65 1 6 0.62000 -7.847015 -1.829455 -5.372819 # buck6d->(c3_c1o2@co2)|CuPW + 66 1 5 -0.65000 -8.379225 -1.387675 -6.439938 # buck6d->(o2_c1cu1@co2)|CuPW + 67 1 5 -0.65000 -6.779875 1.387669 -4.841177 # buck6d->(o2_c1cu1@co2)|CuPW + 68 1 6 0.62000 -7.847291 1.829136 -5.372820 # buck6d->(c3_c1o2@co2)|CuPW + 69 1 5 -0.65000 -8.379551 1.387268 -6.439913 # buck6d->(o2_c1cu1@co2)|CuPW + 70 1 1 0.15000 -2.992840 -4.709207 8.511555 # buck6d->(c3_c2h1@ph)|benzene + 71 1 2 -0.12000 -3.556778 -3.557266 7.945804 # buck6d->(c3_c2h1@ph)|benzene + 72 1 1 0.15000 -4.708723 -2.992906 8.511175 # buck6d->(c3_c2h1@ph)|benzene + 73 1 2 -0.12000 -5.274412 -3.556902 9.663096 # buck6d->(c3_c2h1@ph)|benzene + 74 1 1 0.15000 -4.709052 -4.708822 10.227435 # buck6d->(c3_c2h1@ph)|benzene + 75 1 2 -0.12000 -3.557127 -5.274597 9.663476 # buck6d->(c3_c2h1@ph)|benzene + 76 1 3 0.12000 -3.109808 -3.110623 7.049972 # buck6d->(h1_c1@ph)|benzene + 77 1 3 0.12000 -6.170267 -3.109948 10.109738 # buck6d->(h1_c1@ph)|benzene + 78 1 3 0.12000 -3.110474 -6.170423 10.110455 # buck6d->(h1_c1@ph)|benzene + 79 1 4 1.06000 -7.499097 13.220344 5.721412 # buck6d->(cu5_cu1o4@cu2)|CuPW + 80 1 4 1.06000 -5.721189 -13.220461 7.498841 # buck6d->(cu5_cu1o4@cu2)|CuPW + 81 1 5 -0.65000 -4.841336 11.832778 6.439781 # buck6d->(o2_c1cu1@co2)|CuPW + 82 1 6 0.62000 -5.373437 11.391033 5.372626 # buck6d->(c3_c1o2@co2)|CuPW + 83 1 5 -0.65000 -6.440805 11.832560 4.840820 # buck6d->(o2_c1cu1@co2)|CuPW + 84 1 5 -0.65000 -4.840683 -11.832921 6.440310 # buck6d->(o2_c1cu1@co2)|CuPW + 85 1 6 0.62000 -5.372868 -11.391140 5.373201 # buck6d->(c3_c1o2@co2)|CuPW + 86 1 5 -0.65000 -6.440282 -11.832640 4.841484 # buck6d->(o2_c1cu1@co2)|CuPW + 87 1 5 -0.65000 -6.779436 11.832347 8.379275 # buck6d->(o2_c1cu1@co2)|CuPW + 88 1 6 0.62000 -7.846868 11.390837 7.847497 # buck6d->(c3_c1o2@co2)|CuPW + 89 1 5 -0.65000 -8.378901 11.832576 6.780336 # buck6d->(o2_c1cu1@co2)|CuPW + 90 1 5 -0.65000 -6.779945 -11.832475 8.378790 # buck6d->(o2_c1cu1@co2)|CuPW + 91 1 6 0.62000 -7.847394 -11.390970 7.847101 # buck6d->(c3_c1o2@co2)|CuPW + 92 1 5 -0.65000 -8.379521 -11.832777 6.779978 # buck6d->(o2_c1cu1@co2)|CuPW + 93 1 4 1.06000 7.498935 7.499097 -0.000096 # buck6d->(cu5_cu1o4@cu2)|CuPW + 94 1 4 1.06000 5.721634 5.721055 -0.000027 # buck6d->(cu5_cu1o4@cu2)|CuPW + 95 1 5 -0.65000 6.780060 4.840449 -1.387512 # buck6d->(o2_c1cu1@co2)|CuPW + 96 1 6 0.62000 7.847107 5.372757 -1.829320 # buck6d->(c3_c1o2@co2)|CuPW + 97 1 5 -0.65000 8.378716 6.440237 -1.387898 # buck6d->(o2_c1cu1@co2)|CuPW + 98 1 5 -0.65000 6.780809 4.841177 1.387428 # buck6d->(o2_c1cu1@co2)|CuPW + 99 1 6 0.62000 7.847879 5.373372 1.829219 # buck6d->(c3_c1o2@co2)|CuPW + 100 1 5 -0.65000 8.379591 6.440817 1.387706 # buck6d->(o2_c1cu1@co2)|CuPW + 101 1 5 -0.65000 4.841688 6.779724 -1.388098 # buck6d->(o2_c1cu1@co2)|CuPW + 102 1 6 0.62000 5.373262 7.847219 -1.829573 # buck6d->(c3_c1o2@co2)|CuPW + 103 1 5 -0.65000 6.440362 8.379445 -1.387779 # buck6d->(o2_c1cu1@co2)|CuPW + 104 1 5 -0.65000 4.841333 6.779413 1.387965 # buck6d->(o2_c1cu1@co2)|CuPW + 105 1 6 0.62000 5.372968 7.846900 1.829427 # buck6d->(c3_c1o2@co2)|CuPW + 106 1 5 -0.65000 6.440067 8.379074 1.387611 # buck6d->(o2_c1cu1@co2)|CuPW + 107 1 4 1.06000 -0.000100 5.721669 5.721032 # buck6d->(cu5_cu1o4@cu2)|CuPW + 108 1 4 1.06000 -0.000003 7.498948 7.499090 # buck6d->(cu5_cu1o4@cu2)|CuPW + 109 1 5 -0.65000 -1.387770 6.440216 8.379026 # buck6d->(o2_c1cu1@co2)|CuPW + 110 1 6 0.62000 -1.829603 5.373135 7.846857 # buck6d->(c3_c1o2@co2)|CuPW + 111 1 5 -0.65000 -1.388227 4.841508 6.779327 # buck6d->(o2_c1cu1@co2)|CuPW + 112 1 5 -0.65000 1.387578 6.439913 8.379094 # buck6d->(o2_c1cu1@co2)|CuPW + 113 1 6 0.62000 1.829462 5.372843 7.846910 # buck6d->(c3_c1o2@co2)|CuPW + 114 1 5 -0.65000 1.387989 4.841219 6.779413 # buck6d->(o2_c1cu1@co2)|CuPW + 115 1 5 -0.65000 -1.387839 8.379652 6.440817 # buck6d->(o2_c1cu1@co2)|CuPW + 116 1 6 0.62000 -1.829317 7.847910 5.373340 # buck6d->(c3_c1o2@co2)|CuPW + 117 1 5 -0.65000 -1.387482 6.780886 4.841157 # buck6d->(o2_c1cu1@co2)|CuPW + 118 1 5 -0.65000 1.387882 8.379065 6.440566 # buck6d->(o2_c1cu1@co2)|CuPW + 119 1 6 0.62000 1.829245 7.847386 5.373025 # buck6d->(c3_c1o2@co2)|CuPW + 120 1 5 -0.65000 1.387369 6.780401 4.840793 # buck6d->(o2_c1cu1@co2)|CuPW + 121 1 4 1.06000 -5.721500 7.499153 13.220484 # buck6d->(cu5_cu1o4@cu2)|CuPW + 122 1 4 1.06000 -7.498868 5.721192 -13.220262 # buck6d->(cu5_cu1o4@cu2)|CuPW + 123 1 5 -0.65000 -6.439922 4.841089 11.832946 # buck6d->(o2_c1cu1@co2)|CuPW + 124 1 6 0.62000 -5.372793 5.373245 11.391120 # buck6d->(c3_c1o2@co2)|CuPW + 125 1 5 -0.65000 -4.841096 6.440660 11.832631 # buck6d->(o2_c1cu1@co2)|CuPW + 126 1 5 -0.65000 -6.440187 4.840996 -11.832629 # buck6d->(o2_c1cu1@co2)|CuPW + 127 1 6 0.62000 -5.373059 5.373161 -11.390863 # buck6d->(c3_c1o2@co2)|CuPW + 128 1 5 -0.65000 -4.841384 6.440612 -11.832335 # buck6d->(o2_c1cu1@co2)|CuPW + 129 1 5 -0.65000 -8.379426 6.779471 11.832581 # buck6d->(o2_c1cu1@co2)|CuPW + 130 1 6 0.62000 -7.847682 7.846929 11.391067 # buck6d->(c3_c1o2@co2)|CuPW + 131 1 5 -0.65000 -6.780577 8.379017 11.832865 # buck6d->(o2_c1cu1@co2)|CuPW + 132 1 5 -0.65000 -8.378810 6.779928 -11.832332 # buck6d->(o2_c1cu1@co2)|CuPW + 133 1 6 0.62000 -7.847144 7.847392 -11.390870 # buck6d->(c3_c1o2@co2)|CuPW + 134 1 5 -0.65000 -6.780036 8.379568 -11.832670 # buck6d->(o2_c1cu1@co2)|CuPW + 135 1 4 1.06000 -13.220418 -7.499243 5.721546 # buck6d->(cu5_cu1o4@cu2)|CuPW + 136 1 4 1.06000 13.220417 -5.721179 7.498824 # buck6d->(cu5_cu1o4@cu2)|CuPW + 137 1 5 -0.65000 -11.832889 -4.841212 6.439769 # buck6d->(o2_c1cu1@co2)|CuPW + 138 1 6 0.62000 -11.391005 -5.373398 5.372742 # buck6d->(c3_c1o2@co2)|CuPW + 139 1 5 -0.65000 -11.832425 -6.440917 4.841067 # buck6d->(o2_c1cu1@co2)|CuPW + 140 1 5 -0.65000 11.832850 -4.841033 6.440096 # buck6d->(o2_c1cu1@co2)|CuPW + 141 1 6 0.62000 11.391015 -5.373241 5.373065 # buck6d->(c3_c1o2@co2)|CuPW + 142 1 5 -0.65000 11.832418 -6.440767 4.841407 # buck6d->(o2_c1cu1@co2)|CuPW + 143 1 5 -0.65000 -11.832415 -6.779606 8.379007 # buck6d->(o2_c1cu1@co2)|CuPW + 144 1 6 0.62000 -11.391012 -7.847121 7.847366 # buck6d->(c3_c1o2@co2)|CuPW + 145 1 5 -0.65000 -11.832851 -8.379345 6.780323 # buck6d->(o2_c1cu1@co2)|CuPW + 146 1 5 -0.65000 11.832446 -6.779531 8.379277 # buck6d->(o2_c1cu1@co2)|CuPW + 147 1 6 0.62000 11.391002 -7.847026 7.847626 # buck6d->(c3_c1o2@co2)|CuPW + 148 1 5 -0.65000 11.832863 -8.379236 6.780574 # buck6d->(o2_c1cu1@co2)|CuPW + 149 1 4 1.06000 -5.721201 -5.721523 0.000071 # buck6d->(cu5_cu1o4@cu2)|CuPW + 150 1 4 1.06000 -7.499230 -7.498822 0.000120 # buck6d->(cu5_cu1o4@cu2)|CuPW + 151 1 5 -0.65000 -8.379037 -6.439774 1.387713 # buck6d->(o2_c1cu1@co2)|CuPW + 152 1 6 0.62000 -7.846871 -5.372683 1.829509 # buck6d->(c3_c1o2@co2)|CuPW + 153 1 5 -0.65000 -6.779414 -4.840980 1.388036 # buck6d->(o2_c1cu1@co2)|CuPW + 154 1 5 -0.65000 -8.379706 -6.440235 -1.387483 # buck6d->(o2_c1cu1@co2)|CuPW + 155 1 6 0.62000 -7.847468 -5.373190 -1.829340 # buck6d->(c3_c1o2@co2)|CuPW + 156 1 5 -0.65000 -6.779967 -4.841576 -1.387880 # buck6d->(o2_c1cu1@co2)|CuPW + 157 1 5 -0.65000 -6.440907 -8.379136 1.388117 # buck6d->(o2_c1cu1@co2)|CuPW + 158 1 6 0.62000 -5.373424 -7.847461 1.829569 # buck6d->(c3_c1o2@co2)|CuPW + 159 1 5 -0.65000 -4.841254 -6.780374 1.387773 # buck6d->(o2_c1cu1@co2)|CuPW + 160 1 5 -0.65000 -6.440605 -8.378984 -1.387845 # buck6d->(o2_c1cu1@co2)|CuPW + 161 1 6 0.62000 -5.373138 -7.847371 -1.829336 # buck6d->(c3_c1o2@co2)|CuPW + 162 1 5 -0.65000 -4.840896 -6.780300 -1.387486 # buck6d->(o2_c1cu1@co2)|CuPW + 163 1 4 1.06000 0.000023 -7.498980 -7.499117 # buck6d->(cu5_cu1o4@cu2)|CuPW + 164 1 4 1.06000 0.000084 -5.721700 -5.721060 # buck6d->(cu5_cu1o4@cu2)|CuPW + 165 1 5 -0.65000 -1.387329 -6.780659 -4.840773 # buck6d->(o2_c1cu1@co2)|CuPW + 166 1 6 0.62000 -1.829224 -7.847682 -5.373024 # buck6d->(c3_c1o2@co2)|CuPW + 167 1 5 -0.65000 -1.387763 -8.379347 -6.440498 # buck6d->(o2_c1cu1@co2)|CuPW + 168 1 5 -0.65000 1.387524 -6.780535 -4.841045 # buck6d->(o2_c1cu1@co2)|CuPW + 169 1 6 0.62000 1.829335 -7.847578 -5.373295 # buck6d->(c3_c1o2@co2)|CuPW + 170 1 5 -0.65000 1.387948 -8.379247 -6.440785 # buck6d->(o2_c1cu1@co2)|CuPW + 171 1 5 -0.65000 -1.388059 -4.841323 -6.779208 # buck6d->(o2_c1cu1@co2)|CuPW + 172 1 6 0.62000 -1.829480 -5.372976 -7.846749 # buck6d->(c3_c1o2@co2)|CuPW + 173 1 5 -0.65000 -1.387659 -6.440033 -8.378897 # buck6d->(o2_c1cu1@co2)|CuPW + 174 1 5 -0.65000 1.388158 -4.841621 -6.779683 # buck6d->(o2_c1cu1@co2)|CuPW + 175 1 6 0.62000 1.829588 -5.373232 -7.847238 # buck6d->(c3_c1o2@co2)|CuPW + 176 1 5 -0.65000 1.387697 -6.440257 -8.379429 # buck6d->(o2_c1cu1@co2)|CuPW + 177 1 4 1.06000 5.721101 -7.498732 -13.220510 # buck6d->(cu5_cu1o4@cu2)|CuPW + 178 1 4 1.06000 7.499124 -5.721413 13.220216 # buck6d->(cu5_cu1o4@cu2)|CuPW + 179 1 5 -0.65000 8.379506 -6.780087 -11.832904 # buck6d->(o2_c1cu1@co2)|CuPW + 180 1 6 0.62000 7.847282 -7.847173 -11.391015 # buck6d->(c3_c1o2@co2)|CuPW + 181 1 5 -0.65000 6.779800 -8.378757 -11.832483 # buck6d->(o2_c1cu1@co2)|CuPW + 182 1 5 -0.65000 8.378897 -6.780279 11.832493 # buck6d->(o2_c1cu1@co2)|CuPW + 183 1 6 0.62000 7.846732 -7.847418 11.390732 # buck6d->(c3_c1o2@co2)|CuPW + 184 1 5 -0.65000 6.779278 -8.379076 11.832184 # buck6d->(o2_c1cu1@co2)|CuPW + 185 1 5 -0.65000 6.440596 -4.841116 -11.832759 # buck6d->(o2_c1cu1@co2)|CuPW + 186 1 6 0.62000 5.373106 -5.372836 -11.391273 # buck6d->(c3_c1o2@co2)|CuPW + 187 1 5 -0.65000 4.840898 -6.439842 -11.833101 # buck6d->(o2_c1cu1@co2)|CuPW + 188 1 5 -0.65000 6.440669 -4.841149 11.832379 # buck6d->(o2_c1cu1@co2)|CuPW + 189 1 6 0.62000 5.373163 -5.372900 11.390944 # buck6d->(c3_c1o2@co2)|CuPW + 190 1 5 -0.65000 4.840989 -6.439912 11.832746 # buck6d->(o2_c1cu1@co2)|CuPW + 191 1 4 1.06000 13.220340 5.721208 -7.498793 # buck6d->(cu5_cu1o4@cu2)|CuPW + 192 1 4 1.06000 -13.220340 7.499268 -5.721521 # buck6d->(cu5_cu1o4@cu2)|CuPW + 193 1 5 -0.65000 -11.832779 8.379301 -6.780392 # buck6d->(o2_c1cu1@co2)|CuPW + 194 1 6 0.62000 -11.390960 7.847121 -7.847394 # buck6d->(c3_c1o2@co2)|CuPW + 195 1 5 -0.65000 -11.832399 6.779562 -8.379065 # buck6d->(o2_c1cu1@co2)|CuPW + 196 1 5 -0.65000 11.832877 8.379317 -6.780505 # buck6d->(o2_c1cu1@co2)|CuPW + 197 1 6 0.62000 11.390986 7.847146 -7.847504 # buck6d->(c3_c1o2@co2)|CuPW + 198 1 5 -0.65000 11.832409 6.779601 -8.379192 # buck6d->(o2_c1cu1@co2)|CuPW + 199 1 5 -0.65000 -11.832370 6.440538 -4.841524 # buck6d->(o2_c1cu1@co2)|CuPW + 200 1 6 0.62000 -11.390986 5.373029 -5.373112 # buck6d->(c3_c1o2@co2)|CuPW + 201 1 5 -0.65000 -11.832919 4.840757 -6.440147 # buck6d->(o2_c1cu1@co2)|CuPW + 202 1 5 -0.65000 11.832417 6.441155 -4.840907 # buck6d->(o2_c1cu1@co2)|CuPW + 203 1 6 0.62000 11.390962 5.373697 -5.372577 # buck6d->(c3_c1o2@co2)|CuPW + 204 1 5 -0.65000 11.832768 4.841515 -6.439680 # buck6d->(o2_c1cu1@co2)|CuPW + 205 1 1 0.15000 10.227460 8.511311 -8.511565 # buck6d->(c3_c2h1@ph)|benzene + 206 1 2 -0.12000 9.663493 9.663225 -7.945786 # buck6d->(c3_c2h1@ph)|benzene + 207 1 1 0.15000 8.511666 10.227623 -8.511244 # buck6d->(c3_c2h1@ph)|benzene + 208 1 2 -0.12000 7.945801 9.663629 -9.663104 # buck6d->(c3_c2h1@ph)|benzene + 209 1 1 0.15000 8.511115 8.511679 -10.227423 # buck6d->(c3_c2h1@ph)|benzene + 210 1 2 -0.12000 9.663095 7.945977 -9.663492 # buck6d->(c3_c2h1@ph)|benzene + 211 1 3 0.12000 10.110332 10.109755 -7.049822 # buck6d->(h1_c1@ph)|benzene + 212 1 3 0.12000 7.049903 10.110573 -10.109653 # buck6d->(h1_c1@ph)|benzene + 213 1 3 0.12000 10.109766 7.050179 -10.110507 # buck6d->(h1_c1@ph)|benzene + 214 1 4 1.06000 7.498802 -0.000109 -7.499331 # buck6d->(cu5_cu1o4@cu2)|CuPW + 215 1 4 1.06000 5.721290 -0.000080 -5.721511 # buck6d->(cu5_cu1o4@cu2)|CuPW + 216 1 5 -0.65000 6.779695 -1.387998 -4.841239 # buck6d->(o2_c1cu1@co2)|CuPW + 217 1 6 0.62000 7.846913 -1.829736 -5.373269 # buck6d->(c3_c1o2@co2)|CuPW + 218 1 5 -0.65000 8.378637 -1.388230 -6.440685 # buck6d->(o2_c1cu1@co2)|CuPW + 219 1 5 -0.65000 6.780240 1.387762 -4.841626 # buck6d->(o2_c1cu1@co2)|CuPW + 220 1 6 0.62000 7.847478 1.829541 -5.373610 # buck6d->(c3_c1o2@co2)|CuPW + 221 1 5 -0.65000 8.379241 1.387975 -6.440983 # buck6d->(o2_c1cu1@co2)|CuPW + 222 1 5 -0.65000 4.841159 -1.387774 -6.780242 # buck6d->(o2_c1cu1@co2)|CuPW + 223 1 6 0.62000 5.373009 -1.829308 -7.847604 # buck6d->(c3_c1o2@co2)|CuPW + 224 1 5 -0.65000 6.440140 -1.387579 -8.379712 # buck6d->(o2_c1cu1@co2)|CuPW + 225 1 5 -0.65000 4.840791 1.387572 -6.779979 # buck6d->(o2_c1cu1@co2)|CuPW + 226 1 6 0.62000 5.372677 1.829102 -7.847333 # buck6d->(c3_c1o2@co2)|CuPW + 227 1 5 -0.65000 6.439804 1.387330 -8.379403 # buck6d->(o2_c1cu1@co2)|CuPW + 228 1 1 0.15000 10.227566 -4.709048 4.708958 # buck6d->(c3_c2h1@ph)|benzene + 229 1 2 -0.12000 9.663406 -3.557113 5.274545 # buck6d->(c3_c2h1@ph)|benzene + 230 1 1 0.15000 8.511418 -2.992944 4.709068 # buck6d->(c3_c2h1@ph)|benzene + 231 1 2 -0.12000 7.945965 -3.557087 3.557099 # buck6d->(c3_c2h1@ph)|benzene + 232 1 1 0.15000 8.511576 -4.708996 2.992933 # buck6d->(c3_c2h1@ph)|benzene + 233 1 2 -0.12000 9.663454 -5.274625 3.557061 # buck6d->(c3_c2h1@ph)|benzene + 234 1 3 0.12000 10.110260 -3.110333 6.170363 # buck6d->(h1_c1@ph)|benzene + 235 1 3 0.12000 7.050152 -3.110280 3.110247 # buck6d->(h1_c1@ph)|benzene + 236 1 3 0.12000 10.110221 -6.170504 3.110276 # buck6d->(h1_c1@ph)|benzene + 237 1 4 1.06000 7.499068 -13.220525 5.721472 # buck6d->(cu5_cu1o4@cu2)|CuPW + 238 1 4 1.06000 5.721639 13.220300 7.499368 # buck6d->(cu5_cu1o4@cu2)|CuPW + 239 1 5 -0.65000 6.780240 11.832821 8.379797 # buck6d->(o2_c1cu1@co2)|CuPW + 240 1 6 0.62000 7.847294 11.391067 7.847652 # buck6d->(c3_c1o2@co2)|CuPW + 241 1 5 -0.65000 8.379096 11.832548 6.780199 # buck6d->(o2_c1cu1@co2)|CuPW + 242 1 5 -0.65000 6.780742 -11.833071 8.379438 # buck6d->(o2_c1cu1@co2)|CuPW + 243 1 6 0.62000 7.847802 -11.391294 7.847352 # buck6d->(c3_c1o2@co2)|CuPW + 244 1 5 -0.65000 8.379662 -11.832856 6.779934 # buck6d->(o2_c1cu1@co2)|CuPW + 245 1 5 -0.65000 4.841679 11.832140 6.440746 # buck6d->(o2_c1cu1@co2)|CuPW + 246 1 6 0.62000 5.373318 11.390629 5.373325 # buck6d->(c3_c1o2@co2)|CuPW + 247 1 5 -0.65000 6.440532 11.832394 4.841224 # buck6d->(o2_c1cu1@co2)|CuPW + 248 1 5 -0.65000 4.841360 -11.832387 6.440958 # buck6d->(o2_c1cu1@co2)|CuPW + 249 1 6 0.62000 5.373028 -11.390862 5.373563 # buck6d->(c3_c1o2@co2)|CuPW + 250 1 5 -0.65000 6.440253 -11.832658 4.841490 # buck6d->(o2_c1cu1@co2)|CuPW + 251 1 1 0.15000 -2.992926 8.511771 4.709197 # buck6d->(c3_c2h1@ph)|benzene + 252 1 2 -0.12000 -3.556843 7.945883 3.557300 # buck6d->(c3_c2h1@ph)|benzene + 253 1 1 0.15000 -4.708766 8.511148 2.992869 # buck6d->(c3_c2h1@ph)|benzene + 254 1 2 -0.12000 -5.274594 9.663071 3.556765 # buck6d->(c3_c2h1@ph)|benzene + 255 1 1 0.15000 -4.709267 10.227500 4.708672 # buck6d->(c3_c2h1@ph)|benzene + 256 1 2 -0.12000 -3.557372 9.663629 5.274532 # buck6d->(c3_c2h1@ph)|benzene + 257 1 3 0.12000 -3.109849 7.049988 3.110802 # buck6d->(h1_c1@ph)|benzene + 258 1 3 0.12000 -6.170479 10.109610 3.109791 # buck6d->(h1_c1@ph)|benzene + 259 1 3 0.12000 -3.110888 10.110587 6.170464 # buck6d->(h1_c1@ph)|benzene + 260 1 4 1.06000 -7.498966 0.000065 7.499083 # buck6d->(cu5_cu1o4@cu2)|CuPW + 261 1 4 1.06000 -5.721540 0.000055 5.721171 # buck6d->(cu5_cu1o4@cu2)|CuPW + 262 1 5 -0.65000 -6.780596 -1.387504 4.841296 # buck6d->(o2_c1cu1@co2)|CuPW + 263 1 6 0.62000 -7.847683 -1.829257 5.373354 # buck6d->(c3_c1o2@co2)|CuPW + 264 1 5 -0.65000 -8.379528 -1.387726 6.440789 # buck6d->(o2_c1cu1@co2)|CuPW + 265 1 5 -0.65000 -6.780057 1.387605 4.840649 # buck6d->(o2_c1cu1@co2)|CuPW + 266 1 6 0.62000 -7.847115 1.829369 5.372787 # buck6d->(c3_c1o2@co2)|CuPW + 267 1 5 -0.65000 -8.378881 1.387864 6.440254 # buck6d->(o2_c1cu1@co2)|CuPW + 268 1 5 -0.65000 -4.841088 -1.387887 6.779536 # buck6d->(o2_c1cu1@co2)|CuPW + 269 1 6 0.62000 -5.372790 -1.829430 7.846886 # buck6d->(c3_c1o2@co2)|CuPW + 270 1 5 -0.65000 -6.440014 -1.387659 8.379000 # buck6d->(o2_c1cu1@co2)|CuPW + 271 1 5 -0.65000 -4.841684 1.388065 6.779901 # buck6d->(o2_c1cu1@co2)|CuPW + 272 1 6 0.62000 -5.373317 1.829558 7.847292 # buck6d->(c3_c1o2@co2)|CuPW + 273 1 5 -0.65000 -6.440519 1.387801 8.379470 # buck6d->(o2_c1cu1@co2)|CuPW + 274 1 1 0.15000 -4.709142 -2.992974 -8.511608 # buck6d->(c3_c2h1@ph)|benzene + 275 1 2 -0.12000 -3.557176 -3.556874 -7.945827 # buck6d->(c3_c2h1@ph)|benzene + 276 1 1 0.15000 -2.992848 -4.708824 -8.511121 # buck6d->(c3_c2h1@ph)|benzene + 277 1 2 -0.12000 -3.556757 -5.274582 -9.663088 # buck6d->(c3_c2h1@ph)|benzene + 278 1 1 0.15000 -4.708656 -4.709208 -10.227517 # buck6d->(c3_c2h1@ph)|benzene + 279 1 2 -0.12000 -5.274438 -3.557307 -9.663551 # buck6d->(c3_c2h1@ph)|benzene + 280 1 3 0.12000 -3.110505 -3.109812 -7.050050 # buck6d->(h1_c1@ph)|benzene + 281 1 3 0.12000 -3.109781 -6.170435 -10.109684 # buck6d->(h1_c1@ph)|benzene + 282 1 3 0.12000 -6.170273 -3.110669 -10.110545 # buck6d->(h1_c1@ph)|benzene + 283 1 4 1.06000 -5.721424 -13.220256 -7.499080 # buck6d->(cu5_cu1o4@cu2)|CuPW + 284 1 4 1.06000 -7.498863 13.220549 -5.721174 # buck6d->(cu5_cu1o4@cu2)|CuPW + 285 1 5 -0.65000 -6.439959 11.833056 -4.840957 # buck6d->(o2_c1cu1@co2)|CuPW + 286 1 6 0.62000 -5.372908 11.391258 -5.373051 # buck6d->(c3_c1o2@co2)|CuPW + 287 1 5 -0.65000 -4.841086 11.832798 -6.440498 # buck6d->(o2_c1cu1@co2)|CuPW + 288 1 5 -0.65000 -6.440255 -11.832657 -4.840937 # buck6d->(o2_c1cu1@co2)|CuPW + 289 1 6 0.62000 -5.373196 -11.390940 -5.373036 # buck6d->(c3_c1o2@co2)|CuPW + 290 1 5 -0.65000 -4.841379 -11.832425 -6.440510 # buck6d->(o2_c1cu1@co2)|CuPW + 291 1 5 -0.65000 -8.379137 11.832590 -6.779659 # buck6d->(o2_c1cu1@co2)|CuPW + 292 1 6 0.62000 -7.847460 11.391067 -7.847019 # buck6d->(c3_c1o2@co2)|CuPW + 293 1 5 -0.65000 -6.780252 11.832858 -8.379163 # buck6d->(o2_c1cu1@co2)|CuPW + 294 1 5 -0.65000 -8.378797 -11.832267 -6.779822 # buck6d->(o2_c1cu1@co2)|CuPW + 295 1 6 0.62000 -7.847134 -11.390772 -7.847196 # buck6d->(c3_c1o2@co2)|CuPW + 296 1 5 -0.65000 -6.779924 -11.832507 -8.379363 # buck6d->(o2_c1cu1@co2)|CuPW + 297 1 4 1.06000 -0.000010 7.499438 -7.498626 # buck6d->(cu5_cu1o4@cu2)|CuPW + 298 1 4 1.06000 0.000010 5.721381 -5.721351 # buck6d->(cu5_cu1o4@cu2)|CuPW + 299 1 5 -0.65000 -1.387801 4.841250 -6.779912 # buck6d->(o2_c1cu1@co2)|CuPW + 300 1 6 0.62000 -1.829646 5.373411 -7.846952 # buck6d->(c3_c1o2@co2)|CuPW + 301 1 5 -0.65000 -1.388259 6.441006 -8.378542 # buck6d->(o2_c1cu1@co2)|CuPW + 302 1 5 -0.65000 1.387788 4.841580 -6.780471 # buck6d->(o2_c1cu1@co2)|CuPW + 303 1 6 0.62000 1.829665 5.373674 -7.847533 # buck6d->(c3_c1o2@co2)|CuPW + 304 1 5 -0.65000 1.388188 6.441224 -8.379182 # buck6d->(o2_c1cu1@co2)|CuPW + 305 1 5 -0.65000 -1.387766 6.780039 -4.841004 # buck6d->(o2_c1cu1@co2)|CuPW + 306 1 6 0.62000 -1.829202 7.847504 -5.372670 # buck6d->(c3_c1o2@co2)|CuPW + 307 1 5 -0.65000 -1.387295 8.379799 -6.439675 # buck6d->(o2_c1cu1@co2)|CuPW + 308 1 5 -0.65000 1.387775 6.779674 -4.840895 # buck6d->(o2_c1cu1@co2)|CuPW + 309 1 6 0.62000 1.829182 7.847134 -5.372619 # buck6d->(c3_c1o2@co2)|CuPW + 310 1 5 -0.65000 1.387369 8.379378 -6.439651 # buck6d->(o2_c1cu1@co2)|CuPW + 311 1 4 1.06000 -13.220410 -7.498949 -5.721227 # buck6d->(cu5_cu1o4@cu2)|CuPW + 312 1 4 1.06000 13.220309 -5.721668 -7.499283 # buck6d->(cu5_cu1o4@cu2)|CuPW + 313 1 5 -0.65000 -11.833003 -6.780528 -8.379427 # buck6d->(o2_c1cu1@co2)|CuPW + 314 1 6 0.62000 -11.391125 -7.847567 -7.847181 # buck6d->(c3_c1o2@co2)|CuPW + 315 1 5 -0.65000 -11.832518 -8.379221 -6.779694 # buck6d->(o2_c1cu1@co2)|CuPW + 316 1 5 -0.65000 11.832909 -6.780553 -8.379442 # buck6d->(o2_c1cu1@co2)|CuPW + 317 1 6 0.62000 11.391063 -7.847628 -7.847167 # buck6d->(c3_c1o2@co2)|CuPW + 318 1 5 -0.65000 11.832501 -8.379270 -6.779728 # buck6d->(o2_c1cu1@co2)|CuPW + 319 1 5 -0.65000 -11.832449 -4.841200 -6.440983 # buck6d->(o2_c1cu1@co2)|CuPW + 320 1 6 0.62000 -11.390961 -5.372861 -5.373458 # buck6d->(c3_c1o2@co2)|CuPW + 321 1 5 -0.65000 -11.832801 -6.439904 -4.841301 # buck6d->(o2_c1cu1@co2)|CuPW + 322 1 5 -0.65000 11.832196 -4.841640 -6.440822 # buck6d->(o2_c1cu1@co2)|CuPW + 323 1 6 0.62000 11.390813 -5.373270 -5.373232 # buck6d->(c3_c1o2@co2)|CuPW + 324 1 5 -0.65000 11.832670 -6.440280 -4.841060 # buck6d->(o2_c1cu1@co2)|CuPW + 325 1 4 1.06000 0.000030 -7.499270 7.498800 # buck6d->(cu5_cu1o4@cu2)|CuPW + 326 1 4 1.06000 -0.000028 -5.721208 5.721520 # buck6d->(cu5_cu1o4@cu2)|CuPW + 327 1 5 -0.65000 -1.387619 -4.841330 6.780412 # buck6d->(o2_c1cu1@co2)|CuPW + 328 1 6 0.62000 -1.829436 -5.373528 7.847480 # buck6d->(c3_c1o2@co2)|CuPW + 329 1 5 -0.65000 -1.388035 -6.441034 8.379128 # buck6d->(o2_c1cu1@co2)|CuPW + 330 1 5 -0.65000 1.387492 -4.840985 6.780379 # buck6d->(o2_c1cu1@co2)|CuPW + 331 1 6 0.62000 1.829389 -5.373244 7.847456 # buck6d->(c3_c1o2@co2)|CuPW + 332 1 5 -0.65000 1.387963 -6.440704 8.379062 # buck6d->(o2_c1cu1@co2)|CuPW + 333 1 5 -0.65000 -1.387919 -6.779725 4.841184 # buck6d->(o2_c1cu1@co2)|CuPW + 334 1 6 0.62000 -1.829339 -7.847253 5.372857 # buck6d->(c3_c1o2@co2)|CuPW + 335 1 5 -0.65000 -1.387437 -8.379461 6.439857 # buck6d->(o2_c1cu1@co2)|CuPW + 336 1 5 -0.65000 1.387970 -6.779478 4.841197 # buck6d->(o2_c1cu1@co2)|CuPW + 337 1 6 0.62000 1.829392 -7.847032 5.372900 # buck6d->(c3_c1o2@co2)|CuPW + 338 1 5 -0.65000 1.387598 -8.379192 6.439910 # buck6d->(o2_c1cu1@co2)|CuPW + 339 1 4 1.06000 13.220449 5.721503 7.499118 # buck6d->(cu5_cu1o4@cu2)|CuPW + 340 1 4 1.06000 -13.220348 7.498781 5.721059 # buck6d->(cu5_cu1o4@cu2)|CuPW + 341 1 5 -0.65000 -11.832864 6.439763 4.841039 # buck6d->(o2_c1cu1@co2)|CuPW + 342 1 6 0.62000 -11.391025 5.372737 5.373238 # buck6d->(c3_c1o2@co2)|CuPW + 343 1 5 -0.65000 -11.832477 4.841034 6.440735 # buck6d->(o2_c1cu1@co2)|CuPW + 344 1 5 -0.65000 11.833025 6.439854 4.840996 # buck6d->(o2_c1cu1@co2)|CuPW + 345 1 6 0.62000 11.391159 5.372844 5.373227 # buck6d->(c3_c1o2@co2)|CuPW + 346 1 5 -0.65000 11.832558 4.841161 6.440735 # buck6d->(o2_c1cu1@co2)|CuPW + 347 1 5 -0.65000 -11.832247 8.379174 6.779233 # buck6d->(o2_c1cu1@co2)|CuPW + 348 1 6 0.62000 -11.390851 7.847509 7.846762 # buck6d->(c3_c1o2@co2)|CuPW + 349 1 5 -0.65000 -11.832690 6.780445 8.378912 # buck6d->(o2_c1cu1@co2)|CuPW + 350 1 5 -0.65000 11.832371 8.379020 6.779574 # buck6d->(o2_c1cu1@co2)|CuPW + 351 1 6 0.62000 11.390927 7.847385 7.847114 # buck6d->(c3_c1o2@co2)|CuPW + 352 1 5 -0.65000 11.832813 6.780349 8.379283 # buck6d->(o2_c1cu1@co2)|CuPW + 353 1 1 0.15000 -10.227492 8.511619 8.511151 # buck6d->(c3_c2h1@ph)|benzene + 354 1 2 -0.12000 -9.663604 7.945829 9.663108 # buck6d->(c3_c2h1@ph)|benzene + 355 1 1 0.15000 -8.511709 8.511159 10.227540 # buck6d->(c3_c2h1@ph)|benzene + 356 1 2 -0.12000 -7.945900 9.663082 9.663594 # buck6d->(c3_c2h1@ph)|benzene + 357 1 1 0.15000 -8.511196 10.227457 8.511650 # buck6d->(c3_c2h1@ph)|benzene + 358 1 2 -0.12000 -9.663148 9.663574 7.945871 # buck6d->(c3_c2h1@ph)|benzene + 359 1 3 0.12000 -10.110612 7.049979 10.109690 # buck6d->(h1_c1@ph)|benzene + 360 1 3 0.12000 -7.050060 10.109680 10.110600 # buck6d->(h1_c1@ph)|benzene + 361 1 3 0.12000 -10.109816 10.110647 7.050096 # buck6d->(h1_c1@ph)|benzene + 362 1 1 0.15000 -10.227474 -4.708764 -4.709211 # buck6d->(c3_c2h1@ph)|benzene + 363 1 2 -0.12000 -9.663153 -3.556847 -5.274570 # buck6d->(c3_c2h1@ph)|benzene + 364 1 1 0.15000 -8.511250 -2.992887 -4.708810 # buck6d->(c3_c2h1@ph)|benzene + 365 1 2 -0.12000 -7.945794 -3.557149 -3.556888 # buck6d->(c3_c2h1@ph)|benzene + 366 1 1 0.15000 -8.511532 -4.709040 -2.992888 # buck6d->(c3_c2h1@ph)|benzene + 367 1 2 -0.12000 -9.663448 -5.274443 -3.557247 # buck6d->(c3_c2h1@ph)|benzene + 368 1 3 0.12000 -10.109784 -3.109891 -6.170431 # buck6d->(h1_c1@ph)|benzene + 369 1 3 0.12000 -7.049932 -3.110483 -3.109989 # buck6d->(h1_c1@ph)|benzene + 370 1 3 0.12000 -10.110364 -6.170308 -3.110621 # buck6d->(h1_c1@ph)|benzene + 371 1 1 0.15000 2.992750 8.511225 -4.708744 # buck6d->(c3_c2h1@ph)|benzene + 372 1 2 -0.12000 3.556734 9.663083 -5.274610 # buck6d->(c3_c2h1@ph)|benzene + 373 1 1 0.15000 4.708687 10.227423 -4.709301 # buck6d->(c3_c2h1@ph)|benzene + 374 1 2 -0.12000 5.274315 9.663417 -3.557309 # buck6d->(c3_c2h1@ph)|benzene + 375 1 1 0.15000 4.708996 8.511436 -2.992969 # buck6d->(c3_c2h1@ph)|benzene + 376 1 2 -0.12000 3.557062 7.945717 -3.556901 # buck6d->(c3_c2h1@ph)|benzene + 377 1 3 0.12000 3.109773 10.109633 -6.170499 # buck6d->(h1_c1@ph)|benzene + 378 1 3 0.12000 6.170080 10.110434 -3.110583 # buck6d->(h1_c1@ph)|benzene + 379 1 3 0.12000 3.110427 7.049830 -3.110006 # buck6d->(h1_c1@ph)|benzene + 380 1 1 0.15000 4.708882 -2.992819 8.511422 # buck6d->(c3_c2h1@ph)|benzene + 381 1 2 -0.12000 5.274592 -3.556944 9.663275 # buck6d->(c3_c2h1@ph)|benzene + 382 1 1 0.15000 4.709074 -4.708832 10.227451 # buck6d->(c3_c2h1@ph)|benzene + 383 1 2 -0.12000 3.557154 -5.274516 9.663398 # buck6d->(c3_c2h1@ph)|benzene + 384 1 1 0.15000 2.992933 -4.709046 8.511459 # buck6d->(c3_c2h1@ph)|benzene + 385 1 2 -0.12000 3.557040 -3.557138 7.945853 # buck6d->(c3_c2h1@ph)|benzene + 386 1 3 0.12000 6.170521 -3.110156 10.109929 # buck6d->(h1_c1@ph)|benzene + 387 1 3 0.12000 3.110442 -6.170369 10.110252 # buck6d->(h1_c1@ph)|benzene + 388 1 3 0.12000 3.110320 -3.110521 7.049872 # buck6d->(h1_c1@ph)|benzene + 389 1 4 1.06000 -5.721514 5.721203 -0.000136 # buck6d->(cu5_cu1o4@cu2)|CuPW + 390 1 4 1.06000 -7.498914 7.499138 -0.000087 # buck6d->(cu5_cu1o4@cu2)|CuPW + 391 1 5 -0.65000 -6.439861 8.378982 1.387531 # buck6d->(o2_c1cu1@co2)|CuPW + 392 1 6 0.62000 -5.372746 7.846892 1.829340 # buck6d->(c3_c1o2@co2)|CuPW + 393 1 5 -0.65000 -4.840981 6.779463 1.387834 # buck6d->(o2_c1cu1@co2)|CuPW + 394 1 5 -0.65000 -6.440386 8.379527 -1.387728 # buck6d->(o2_c1cu1@co2)|CuPW + 395 1 6 0.62000 -5.373303 7.847372 -1.829536 # buck6d->(c3_c1o2@co2)|CuPW + 396 1 5 -0.65000 -4.841590 6.779905 -1.388084 # buck6d->(o2_c1cu1@co2)|CuPW + 397 1 5 -0.65000 -8.379308 6.440683 1.387776 # buck6d->(o2_c1cu1@co2)|CuPW + 398 1 6 0.62000 -7.847549 5.373250 1.829282 # buck6d->(c3_c1o2@co2)|CuPW + 399 1 5 -0.65000 -6.780459 4.841131 1.387452 # buck6d->(o2_c1cu1@co2)|CuPW + 400 1 5 -0.65000 -8.379017 6.440635 -1.388074 # buck6d->(o2_c1cu1@co2)|CuPW + 401 1 6 0.62000 -7.847280 5.373165 -1.829540 # buck6d->(c3_c1o2@co2)|CuPW + 402 1 5 -0.65000 -6.780193 4.841036 -1.387769 # buck6d->(o2_c1cu1@co2)|CuPW + 403 1 4 1.06000 7.499192 5.721480 13.220423 # buck6d->(cu5_cu1o4@cu2)|CuPW + 404 1 4 1.06000 5.721037 7.498670 -13.220306 # buck6d->(cu5_cu1o4@cu2)|CuPW + 405 1 5 -0.65000 4.840494 6.440026 11.833091 # buck6d->(o2_c1cu1@co2)|CuPW + 406 1 6 0.62000 5.372850 5.373077 11.391171 # buck6d->(c3_c1o2@co2)|CuPW + 407 1 5 -0.65000 6.440405 4.841512 11.832556 # buck6d->(o2_c1cu1@co2)|CuPW + 408 1 5 -0.65000 4.841373 6.439463 -11.832893 # buck6d->(o2_c1cu1@co2)|CuPW + 409 1 6 0.62000 5.373628 5.372448 -11.391076 # buck6d->(c3_c1o2@co2)|CuPW + 410 1 5 -0.65000 6.441132 4.840775 -11.832494 # buck6d->(o2_c1cu1@co2)|CuPW + 411 1 5 -0.65000 6.779525 8.378728 11.832372 # buck6d->(o2_c1cu1@co2)|CuPW + 412 1 6 0.62000 7.847104 7.847192 11.390964 # buck6d->(c3_c1o2@co2)|CuPW + 413 1 5 -0.65000 8.379390 6.780194 11.832833 # buck6d->(o2_c1cu1@co2)|CuPW + 414 1 5 -0.65000 6.779236 8.379127 -11.832228 # buck6d->(o2_c1cu1@co2)|CuPW + 415 1 6 0.62000 7.846796 7.847532 -11.390822 # buck6d->(c3_c1o2@co2)|CuPW + 416 1 5 -0.65000 8.379012 6.780505 -11.832691 # buck6d->(o2_c1cu1@co2)|CuPW + 417 1 4 1.06000 5.721629 -5.721062 0.000180 # buck6d->(cu5_cu1o4@cu2)|CuPW + 418 1 4 1.06000 7.498938 -7.499088 0.000113 # buck6d->(cu5_cu1o4@cu2)|CuPW + 419 1 5 -0.65000 6.440437 -8.379354 1.387863 # buck6d->(o2_c1cu1@co2)|CuPW + 420 1 6 0.62000 5.373345 -7.847165 1.829657 # buck6d->(c3_c1o2@co2)|CuPW + 421 1 5 -0.65000 4.841735 -6.779644 1.388239 # buck6d->(o2_c1cu1@co2)|CuPW + 422 1 5 -0.65000 6.439901 -8.379075 -1.387532 # buck6d->(o2_c1cu1@co2)|CuPW + 423 1 6 0.62000 5.372808 -7.846935 -1.829371 # buck6d->(c3_c1o2@co2)|CuPW + 424 1 5 -0.65000 4.841162 -6.779443 -1.387859 # buck6d->(o2_c1cu1@co2)|CuPW + 425 1 5 -0.65000 8.379182 -6.440576 1.387981 # buck6d->(o2_c1cu1@co2)|CuPW + 426 1 6 0.62000 7.847505 -5.373107 1.829449 # buck6d->(c3_c1o2@co2)|CuPW + 427 1 5 -0.65000 6.780434 -4.840886 1.387680 # buck6d->(o2_c1cu1@co2)|CuPW + 428 1 5 -0.65000 8.379239 -6.440518 -1.387662 # buck6d->(o2_c1cu1@co2)|CuPW + 429 1 6 0.62000 7.847566 -5.373053 -1.829119 # buck6d->(c3_c1o2@co2)|CuPW + 430 1 5 -0.65000 6.780517 -4.840822 -1.387267 # buck6d->(o2_c1cu1@co2)|CuPW + 431 1 4 1.06000 -5.721481 -7.499133 -13.220518 # buck6d->(cu5_cu1o4@cu2)|CuPW + 432 1 4 1.06000 -7.498886 -5.721212 13.220327 # buck6d->(cu5_cu1o4@cu2)|CuPW + 433 1 5 -0.65000 -6.439843 -4.841307 -11.832829 # buck6d->(o2_c1cu1@co2)|CuPW + 434 1 6 0.62000 -5.372675 -5.373411 -11.391061 # buck6d->(c3_c1o2@co2)|CuPW + 435 1 5 -0.65000 -4.840940 -6.440799 -11.832612 # buck6d->(o2_c1cu1@co2)|CuPW + 436 1 5 -0.65000 -6.440426 -4.840729 11.832648 # buck6d->(o2_c1cu1@co2)|CuPW + 437 1 6 0.62000 -5.373254 -5.372925 11.390891 # buck6d->(c3_c1o2@co2)|CuPW + 438 1 5 -0.65000 -4.841595 -6.440313 11.832402 # buck6d->(o2_c1cu1@co2)|CuPW + 439 1 5 -0.65000 -8.379253 -6.779733 -11.832607 # buck6d->(o2_c1cu1@co2)|CuPW + 440 1 6 0.62000 -7.847514 -7.847150 -11.391064 # buck6d->(c3_c1o2@co2)|CuPW + 441 1 5 -0.65000 -6.780381 -8.379252 -11.832864 # buck6d->(o2_c1cu1@co2)|CuPW + 442 1 5 -0.65000 -8.378933 -6.779810 11.832354 # buck6d->(o2_c1cu1@co2)|CuPW + 443 1 6 0.62000 -7.847208 -7.847261 11.390834 # buck6d->(c3_c1o2@co2)|CuPW + 444 1 5 -0.65000 -6.780081 -8.379371 11.832560 # buck6d->(o2_c1cu1@co2)|CuPW + 445 1 1 0.15000 -10.227503 8.511331 -8.511515 # buck6d->(c3_c2h1@ph)|benzene + 446 1 2 -0.12000 -9.663471 9.663281 -7.945823 # buck6d->(c3_c2h1@ph)|benzene + 447 1 1 0.15000 -8.511527 10.227561 -8.511273 # buck6d->(c3_c2h1@ph)|benzene + 448 1 2 -0.12000 -7.945893 9.663485 -9.663176 # buck6d->(c3_c2h1@ph)|benzene + 449 1 1 0.15000 -8.511335 8.511544 -10.227437 # buck6d->(c3_c2h1@ph)|benzene + 450 1 2 -0.12000 -9.663267 7.945873 -9.663410 # buck6d->(c3_c2h1@ph)|benzene + 451 1 3 0.12000 -10.110353 10.109983 -7.049983 # buck6d->(h1_c1@ph)|benzene + 452 1 3 0.12000 -7.050025 10.110354 -10.109875 # buck6d->(h1_c1@ph)|benzene + 453 1 3 0.12000 -10.109984 7.050043 -10.110331 # buck6d->(h1_c1@ph)|benzene + 454 1 1 0.15000 -8.511137 -4.708656 2.992972 # buck6d->(c3_c2h1@ph)|benzene + 455 1 2 -0.12000 -9.663076 -5.274450 3.556858 # buck6d->(c3_c2h1@ph)|benzene + 456 1 1 0.15000 -10.227483 -4.709149 4.708774 # buck6d->(c3_c2h1@ph)|benzene + 457 1 2 -0.12000 -9.663548 -3.557234 5.274594 # buck6d->(c3_c2h1@ph)|benzene + 458 1 1 0.15000 -8.511671 -2.992819 4.709247 # buck6d->(c3_c2h1@ph)|benzene + 459 1 2 -0.12000 -7.945812 -3.556742 3.557346 # buck6d->(c3_c2h1@ph)|benzene + 460 1 3 0.12000 -10.109672 -6.170289 3.109845 # buck6d->(h1_c1@ph)|benzene + 461 1 3 0.12000 -10.110479 -3.110700 6.170510 # buck6d->(h1_c1@ph)|benzene + 462 1 3 0.12000 -7.049927 -3.109766 3.110806 # buck6d->(h1_c1@ph)|benzene + 463 1 1 0.15000 4.708798 8.511155 2.992854 # buck6d->(c3_c2h1@ph)|benzene + 464 1 2 -0.12000 3.556867 7.945676 3.557062 # buck6d->(c3_c2h1@ph)|benzene + 465 1 1 0.15000 2.992773 8.511412 4.708931 # buck6d->(c3_c2h1@ph)|benzene + 466 1 2 -0.12000 3.556995 9.663287 5.274489 # buck6d->(c3_c2h1@ph)|benzene + 467 1 1 0.15000 4.708997 10.227321 4.708944 # buck6d->(c3_c2h1@ph)|benzene + 468 1 2 -0.12000 5.274382 9.663112 3.556953 # buck6d->(c3_c2h1@ph)|benzene + 469 1 3 0.12000 3.110053 7.049770 3.110391 # buck6d->(h1_c1@ph)|benzene + 470 1 3 0.12000 3.110176 10.110166 6.170281 # buck6d->(h1_c1@ph)|benzene + 471 1 3 0.12000 6.170147 10.109901 3.109987 # buck6d->(h1_c1@ph)|benzene + 472 1 1 0.15000 4.709029 -2.992893 -8.511585 # buck6d->(c3_c2h1@ph)|benzene + 473 1 2 -0.12000 5.274703 -3.557035 -9.663444 # buck6d->(c3_c2h1@ph)|benzene + 474 1 1 0.15000 4.709105 -4.708875 -10.227633 # buck6d->(c3_c2h1@ph)|benzene + 475 1 2 -0.12000 3.557209 -5.274508 -9.663436 # buck6d->(c3_c2h1@ph)|benzene + 476 1 1 0.15000 2.993037 -4.709024 -8.511464 # buck6d->(c3_c2h1@ph)|benzene + 477 1 2 -0.12000 3.557149 -3.557068 -7.945966 # buck6d->(c3_c2h1@ph)|benzene + 478 1 3 0.12000 6.170693 -3.110358 -10.110101 # buck6d->(h1_c1@ph)|benzene + 479 1 3 0.12000 3.110500 -6.170392 -10.110228 # buck6d->(h1_c1@ph)|benzene + 480 1 3 0.12000 3.110370 -3.110237 -7.050128 # buck6d->(h1_c1@ph)|benzene + 481 1 1 0.15000 8.511679 -10.227580 8.511305 # buck6d->(c3_c2h1@ph)|benzene + 482 1 2 -0.12000 9.663502 -9.663155 7.945863 # buck6d->(c3_c2h1@ph)|benzene + 483 1 1 0.15000 10.227484 -8.511244 8.511629 # buck6d->(c3_c2h1@ph)|benzene + 484 1 2 -0.12000 9.663120 -7.945893 9.663552 # buck6d->(c3_c2h1@ph)|benzene + 485 1 1 0.15000 8.511133 -8.511584 10.227426 # buck6d->(c3_c2h1@ph)|benzene + 486 1 2 -0.12000 7.945810 -9.663557 9.663154 # buck6d->(c3_c2h1@ph)|benzene + 487 1 3 0.12000 10.110339 -10.109672 7.049889 # buck6d->(h1_c1@ph)|benzene + 488 1 3 0.12000 10.109816 -7.050112 10.110583 # buck6d->(h1_c1@ph)|benzene + 489 1 3 0.12000 7.049929 -10.110490 10.109737 # buck6d->(h1_c1@ph)|benzene + 490 1 1 0.15000 -4.709023 -8.511450 -2.992905 # buck6d->(c3_c2h1@ph)|benzene + 491 1 2 -0.12000 -5.274614 -9.663359 -3.557037 # buck6d->(c3_c2h1@ph)|benzene + 492 1 1 0.15000 -4.709029 -10.227503 -4.708971 # buck6d->(c3_c2h1@ph)|benzene + 493 1 2 -0.12000 -3.557127 -9.663456 -5.274583 # buck6d->(c3_c2h1@ph)|benzene + 494 1 1 0.15000 -2.992894 -8.511596 -4.709006 # buck6d->(c3_c2h1@ph)|benzene + 495 1 2 -0.12000 -3.557102 -7.945954 -3.557130 # buck6d->(c3_c2h1@ph)|benzene + 496 1 3 0.12000 -6.170479 -10.110118 -3.110248 # buck6d->(h1_c1@ph)|benzene + 497 1 3 0.12000 -3.110423 -10.110257 -6.170486 # buck6d->(h1_c1@ph)|benzene + 498 1 3 0.12000 -3.110358 -7.050008 -3.110481 # buck6d->(h1_c1@ph)|benzene + 499 1 1 0.15000 8.511258 4.708780 -2.992828 # buck6d->(c3_c2h1@ph)|benzene + 500 1 2 -0.12000 7.945892 3.556890 -3.557243 # buck6d->(c3_c2h1@ph)|benzene + 501 1 1 0.15000 8.511611 2.992972 -4.709205 # buck6d->(c3_c2h1@ph)|benzene + 502 1 2 -0.12000 9.663599 3.557404 -5.274419 # buck6d->(c3_c2h1@ph)|benzene + 503 1 1 0.15000 10.227505 4.709346 -4.708605 # buck6d->(c3_c2h1@ph)|benzene + 504 1 2 -0.12000 9.663136 5.274681 -3.556702 # buck6d->(c3_c2h1@ph)|benzene + 505 1 3 0.12000 7.050026 3.109925 -3.110642 # buck6d->(h1_c1@ph)|benzene + 506 1 3 0.12000 10.110685 3.110798 -6.170207 # buck6d->(h1_c1@ph)|benzene + 507 1 3 0.12000 10.109649 6.170567 -3.109688 # buck6d->(h1_c1@ph)|benzene + 508 1 1 0.15000 -2.992911 4.708913 8.511240 # buck6d->(c3_c2h1@ph)|benzene + 509 1 2 -0.12000 -3.556887 5.274570 9.663205 # buck6d->(c3_c2h1@ph)|benzene + 510 1 1 0.15000 -4.708782 4.709099 10.227544 # buck6d->(c3_c2h1@ph)|benzene + 511 1 2 -0.12000 -5.274472 3.557208 9.663457 # buck6d->(c3_c2h1@ph)|benzene + 512 1 1 0.15000 -4.709077 2.992940 8.511525 # buck6d->(c3_c2h1@ph)|benzene + 513 1 2 -0.12000 -3.557111 3.556937 7.945847 # buck6d->(c3_c2h1@ph)|benzene + 514 1 3 0.12000 -3.109988 6.170416 10.109898 # buck6d->(h1_c1@ph)|benzene + 515 1 3 0.12000 -6.170356 3.110557 10.110346 # buck6d->(h1_c1@ph)|benzene + 516 1 3 0.12000 -3.110329 3.109915 7.050112 # buck6d->(h1_c1@ph)|benzene + 517 1 1 0.15000 8.511448 -8.511329 -10.227492 # buck6d->(c3_c2h1@ph)|benzene + 518 1 2 -0.12000 9.663386 -7.945898 -9.663234 # buck6d->(c3_c2h1@ph)|benzene + 519 1 1 0.15000 10.227507 -8.511542 -8.511330 # buck6d->(c3_c2h1@ph)|benzene + 520 1 2 -0.12000 9.663309 -9.663427 -7.945774 # buck6d->(c3_c2h1@ph)|benzene + 521 1 1 0.15000 8.511470 -10.227501 -8.511487 # buck6d->(c3_c2h1@ph)|benzene + 522 1 2 -0.12000 7.945881 -9.663279 -9.663377 # buck6d->(c3_c2h1@ph)|benzene + 523 1 3 0.12000 10.110223 -7.050007 -10.109909 # buck6d->(h1_c1@ph)|benzene + 524 1 3 0.12000 10.109967 -10.110199 -7.049837 # buck6d->(h1_c1@ph)|benzene + 525 1 3 0.12000 7.049998 -10.110001 -10.110164 # buck6d->(h1_c1@ph)|benzene + 526 1 1 0.15000 -2.992912 -8.511380 4.708857 # buck6d->(c3_c2h1@ph)|benzene + 527 1 2 -0.12000 -3.556975 -9.663276 5.274577 # buck6d->(c3_c2h1@ph)|benzene + 528 1 1 0.15000 -4.708863 -10.227580 4.709107 # buck6d->(c3_c2h1@ph)|benzene + 529 1 2 -0.12000 -5.274601 -9.663549 3.557218 # buck6d->(c3_c2h1@ph)|benzene + 530 1 1 0.15000 -4.709178 -8.511611 2.992973 # buck6d->(c3_c2h1@ph)|benzene + 531 1 2 -0.12000 -3.557220 -7.945949 3.556960 # buck6d->(c3_c2h1@ph)|benzene + 532 1 3 0.12000 -3.110165 -10.109862 6.170526 # buck6d->(h1_c1@ph)|benzene + 533 1 3 0.12000 -6.170449 -10.110475 3.110554 # buck6d->(h1_c1@ph)|benzene + 534 1 3 0.12000 -3.110519 -7.050112 3.110049 # buck6d->(h1_c1@ph)|benzene + 535 1 1 0.15000 10.227608 4.708889 4.709090 # buck6d->(c3_c2h1@ph)|benzene + 536 1 2 -0.12000 9.663249 3.556998 5.274500 # buck6d->(c3_c2h1@ph)|benzene + 537 1 1 0.15000 8.511239 2.993082 4.708831 # buck6d->(c3_c2h1@ph)|benzene + 538 1 2 -0.12000 7.946003 3.557382 3.556831 # buck6d->(c3_c2h1@ph)|benzene + 539 1 1 0.15000 8.511804 4.709277 2.992826 # buck6d->(c3_c2h1@ph)|benzene + 540 1 2 -0.12000 9.663650 5.274722 3.557217 # buck6d->(c3_c2h1@ph)|benzene + 541 1 3 0.12000 10.109958 3.110026 6.170297 # buck6d->(h1_c1@ph)|benzene + 542 1 3 0.12000 7.050200 3.110743 3.109790 # buck6d->(h1_c1@ph)|benzene + 543 1 3 0.12000 10.110488 6.170709 3.110720 # buck6d->(h1_c1@ph)|benzene + 544 1 1 0.15000 -4.708901 4.708949 -10.227450 # buck6d->(c3_c2h1@ph)|benzene + 545 1 2 -0.12000 -3.556979 5.274522 -9.663292 # buck6d->(c3_c2h1@ph)|benzene + 546 1 1 0.15000 -2.992919 4.709034 -8.511308 # buck6d->(c3_c2h1@ph)|benzene + 547 1 2 -0.12000 -3.557045 3.557023 -7.945834 # buck6d->(c3_c2h1@ph)|benzene + 548 1 1 0.15000 -4.708978 2.992831 -8.511424 # buck6d->(c3_c2h1@ph)|benzene + 549 1 2 -0.12000 -5.274494 3.557022 -9.663325 # buck6d->(c3_c2h1@ph)|benzene + 550 1 3 0.12000 -3.110088 6.170273 -10.110190 # buck6d->(h1_c1@ph)|benzene + 551 1 3 0.12000 -3.110234 3.110172 -7.050031 # buck6d->(h1_c1@ph)|benzene + 552 1 3 0.12000 -6.170354 3.110243 -10.110132 # buck6d->(h1_c1@ph)|benzene + 553 1 1 0.15000 -8.511582 -8.511282 -10.227503 # buck6d->(c3_c2h1@ph)|benzene + 554 1 2 -0.12000 -7.945951 -9.663204 -9.663400 # buck6d->(c3_c2h1@ph)|benzene + 555 1 1 0.15000 -8.511367 -10.227417 -8.511453 # buck6d->(c3_c2h1@ph)|benzene + 556 1 2 -0.12000 -9.663341 -9.663429 -7.945813 # buck6d->(c3_c2h1@ph)|benzene + 557 1 1 0.15000 -10.227575 -8.511535 -8.511330 # buck6d->(c3_c2h1@ph)|benzene + 558 1 2 -0.12000 -9.663487 -7.945814 -9.663204 # buck6d->(c3_c2h1@ph)|benzene + 559 1 3 0.12000 -7.050112 -10.109934 -10.110289 # buck6d->(h1_c1@ph)|benzene + 560 1 3 0.12000 -10.110082 -10.110336 -7.049997 # buck6d->(h1_c1@ph)|benzene + 561 1 3 0.12000 -10.110290 -7.049881 -10.109826 # buck6d->(h1_c1@ph)|benzene + 562 1 1 0.15000 -8.511552 4.709117 2.992867 # buck6d->(c3_c2h1@ph)|benzene + 563 1 2 -0.12000 -9.663456 5.274515 3.557199 # buck6d->(c3_c2h1@ph)|benzene + 564 1 1 0.15000 -10.227472 4.708760 4.709113 # buck6d->(c3_c2h1@ph)|benzene + 565 1 2 -0.12000 -9.663159 3.556876 5.274549 # buck6d->(c3_c2h1@ph)|benzene + 566 1 1 0.15000 -8.511271 2.992898 4.708810 # buck6d->(c3_c2h1@ph)|benzene + 567 1 2 -0.12000 -7.945824 3.557215 3.556894 # buck6d->(c3_c2h1@ph)|benzene + 568 1 3 0.12000 -10.110344 6.170412 3.110599 # buck6d->(h1_c1@ph)|benzene + 569 1 3 0.12000 -10.109768 3.109969 6.170443 # buck6d->(h1_c1@ph)|benzene + 570 1 3 0.12000 -7.049905 3.110624 3.110041 # buck6d->(h1_c1@ph)|benzene + 571 1 1 0.15000 2.992821 -8.511249 4.708791 # buck6d->(c3_c2h1@ph)|benzene + 572 1 2 -0.12000 3.557063 -7.945779 3.556914 # buck6d->(c3_c2h1@ph)|benzene + 573 1 1 0.15000 4.709026 -8.511430 2.992956 # buck6d->(c3_c2h1@ph)|benzene + 574 1 2 -0.12000 5.274426 -9.663408 3.557214 # buck6d->(c3_c2h1@ph)|benzene + 575 1 1 0.15000 4.708832 -10.227459 4.709167 # buck6d->(c3_c2h1@ph)|benzene + 576 1 2 -0.12000 3.556850 -9.663183 5.274534 # buck6d->(c3_c2h1@ph)|benzene + 577 1 3 0.12000 3.110318 -7.049975 3.109954 # buck6d->(h1_c1@ph)|benzene + 578 1 3 0.12000 6.170202 -10.110358 3.110429 # buck6d->(h1_c1@ph)|benzene + 579 1 3 0.12000 3.109890 -10.109872 6.170342 # buck6d->(h1_c1@ph)|benzene + 580 1 1 0.15000 4.709421 4.708545 -10.227566 # buck6d->(c3_c2h1@ph)|benzene + 581 1 2 -0.12000 3.557498 5.274423 -9.663687 # buck6d->(c3_c2h1@ph)|benzene + 582 1 1 0.15000 2.993081 4.709264 -8.511704 # buck6d->(c3_c2h1@ph)|benzene + 583 1 2 -0.12000 3.556971 3.557262 -7.945974 # buck6d->(c3_c2h1@ph)|benzene + 584 1 1 0.15000 4.708834 2.992776 -8.511350 # buck6d->(c3_c2h1@ph)|benzene + 585 1 2 -0.12000 5.274785 3.556684 -9.663172 # buck6d->(c3_c2h1@ph)|benzene + 586 1 3 0.12000 3.110945 6.170220 -10.110820 # buck6d->(h1_c1@ph)|benzene + 587 1 3 0.12000 3.110012 3.110676 -7.050112 # buck6d->(h1_c1@ph)|benzene + 588 1 3 0.12000 6.170787 3.109798 -10.109598 # buck6d->(h1_c1@ph)|benzene + 589 1 1 0.15000 -8.511446 -8.511431 10.227428 # buck6d->(c3_c2h1@ph)|benzene + 590 1 2 -0.12000 -7.945961 -9.663387 9.663227 # buck6d->(c3_c2h1@ph)|benzene + 591 1 1 0.15000 -8.511558 -10.227488 8.511293 # buck6d->(c3_c2h1@ph)|benzene + 592 1 2 -0.12000 -9.663484 -9.663246 7.945824 # buck6d->(c3_c2h1@ph)|benzene + 593 1 1 0.15000 -10.227567 -8.511318 8.511466 # buck6d->(c3_c2h1@ph)|benzene + 594 1 2 -0.12000 -9.663367 -7.945805 9.663378 # buck6d->(c3_c2h1@ph)|benzene + 595 1 3 0.12000 -7.050151 -10.110286 10.109983 # buck6d->(h1_c1@ph)|benzene + 596 1 3 0.12000 -10.110344 -10.109936 7.049952 # buck6d->(h1_c1@ph)|benzene + 597 1 3 0.12000 -10.110136 -7.049977 10.110250 # buck6d->(h1_c1@ph)|benzene + 598 1 1 0.15000 -10.227461 4.708876 -4.709049 # buck6d->(c3_c2h1@ph)|benzene + 599 1 2 -0.12000 -9.663222 3.556970 -5.274564 # buck6d->(c3_c2h1@ph)|benzene + 600 1 1 0.15000 -8.511366 2.992789 -4.708915 # buck6d->(c3_c2h1@ph)|benzene + 601 1 2 -0.12000 -7.945800 3.557031 -3.557029 # buck6d->(c3_c2h1@ph)|benzene + 602 1 1 0.15000 -8.511428 4.708966 -2.992963 # buck6d->(c3_c2h1@ph)|benzene + 603 1 2 -0.12000 -9.663360 5.274470 -3.557110 # buck6d->(c3_c2h1@ph)|benzene + 604 1 3 0.12000 -10.109855 3.110235 -6.170533 # buck6d->(h1_c1@ph)|benzene + 605 1 3 0.12000 -7.049905 3.110310 -3.110259 # buck6d->(h1_c1@ph)|benzene + 606 1 3 0.12000 -10.110239 6.170270 -3.110307 # buck6d->(h1_c1@ph)|benzene + 607 1 1 0.15000 4.708720 -8.511190 -2.992896 # buck6d->(c3_c2h1@ph)|benzene + 608 1 2 -0.12000 5.274366 -9.663136 -3.556992 # buck6d->(c3_c2h1@ph)|benzene + 609 1 1 0.15000 4.709030 -10.227389 -4.709003 # buck6d->(c3_c2h1@ph)|benzene + 610 1 2 -0.12000 3.557043 -9.663451 -5.274617 # buck6d->(c3_c2h1@ph)|benzene + 611 1 1 0.15000 2.992800 -8.511566 -4.709105 # buck6d->(c3_c2h1@ph)|benzene + 612 1 2 -0.12000 3.556811 -7.945789 -3.557218 # buck6d->(c3_c2h1@ph)|benzene + 613 1 3 0.12000 6.170145 -10.109882 -3.110023 # buck6d->(h1_c1@ph)|benzene + 614 1 3 0.12000 3.110259 -10.110395 -6.170399 # buck6d->(h1_c1@ph)|benzene + 615 1 3 0.12000 3.109923 -7.049884 -3.110617 # buck6d->(h1_c1@ph)|benzene + 616 1 1 0.15000 2.992974 4.708806 8.511215 # buck6d->(c3_c2h1@ph)|benzene + 617 1 2 -0.12000 3.557316 3.556866 7.945895 # buck6d->(c3_c2h1@ph)|benzene + 618 1 1 0.15000 4.709193 2.992885 8.511718 # buck6d->(c3_c2h1@ph)|benzene + 619 1 2 -0.12000 5.274668 3.557179 9.663585 # buck6d->(c3_c2h1@ph)|benzene + 620 1 1 0.15000 4.708875 4.709040 10.227563 # buck6d->(c3_c2h1@ph)|benzene + 621 1 2 -0.12000 3.556982 5.274471 9.663177 # buck6d->(c3_c2h1@ph)|benzene + 622 1 3 0.12000 3.110737 3.109918 7.050015 # buck6d->(h1_c1@ph)|benzene + 623 1 3 0.12000 6.170608 3.110615 10.110446 # buck6d->(h1_c1@ph)|benzene + 624 1 3 0.12000 3.110106 6.170366 10.109792 # buck6d->(h1_c1@ph)|benzene + +Bonds + + 1 1 1 2 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2 1 1 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 3 2 1 240 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 4 1 2 3 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 5 3 2 7 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 6 1 3 4 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 7 2 3 351 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 8 1 4 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 9 3 4 8 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 10 1 5 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 11 2 5 412 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 12 3 6 9 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 13 4 10 11 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',) + 14 5 10 14 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 15 5 10 17 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 16 5 10 20 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 17 5 10 23 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 18 5 11 12 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 19 5 11 15 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 20 5 11 18 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 21 5 11 21 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 22 6 12 13 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 23 6 13 14 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 24 2 13 380 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 25 6 15 16 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 26 6 16 17 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 27 2 16 618 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 28 6 18 19 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 29 6 19 20 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 30 2 19 230 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 31 6 21 22 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 32 6 22 23 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 33 2 22 537 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 34 1 24 25 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 35 1 24 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 36 2 24 217 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 37 1 25 26 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 38 3 25 30 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 39 1 26 27 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 40 2 26 323 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 41 1 27 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 42 3 27 31 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 43 1 28 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 44 2 28 429 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 45 3 29 32 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 46 4 33 34 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',) + 47 5 33 37 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 48 5 33 40 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 49 5 33 43 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 50 5 33 46 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 51 5 34 35 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 52 5 34 38 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 53 5 34 41 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 54 5 34 44 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 55 6 35 36 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 56 6 36 37 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 57 2 36 521 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 58 6 38 39 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 59 6 39 40 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 60 2 39 207 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 61 6 41 42 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 62 6 42 43 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 63 2 42 609 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 64 6 44 45 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 65 6 45 46 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 66 2 45 373 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 67 1 47 48 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 68 1 47 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 69 2 47 306 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 70 1 48 49 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 71 3 48 53 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 72 1 49 50 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 73 2 49 286 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 74 1 50 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 75 3 50 54 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 76 1 51 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 77 2 51 395 # ('mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW',) + 78 3 52 55 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 79 4 56 57 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW',) + 80 5 56 60 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 81 5 56 63 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 82 5 56 66 # ('morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 83 5 56 69 # 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531 534 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 703 1 535 536 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 704 1 535 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 705 1 536 537 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 706 3 536 541 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 707 1 537 538 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 708 1 538 539 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 709 3 538 542 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 710 1 539 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 711 3 540 543 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 712 1 544 545 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 713 1 544 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 714 1 545 546 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 715 3 545 550 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 716 1 546 547 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 717 1 547 548 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 718 3 547 551 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) 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('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 736 3 565 569 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 737 1 566 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 738 3 567 570 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 739 1 571 572 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 740 1 571 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 741 1 572 573 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 742 3 572 577 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 743 1 573 574 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 744 1 574 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 745 3 574 578 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 746 1 575 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 747 3 576 579 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 748 1 580 581 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 749 1 580 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 750 1 581 582 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 751 3 581 586 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 752 1 582 583 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 753 1 583 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 754 3 583 587 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 755 1 584 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 756 3 585 588 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 757 1 589 590 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 758 1 589 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 759 1 590 591 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 760 3 590 595 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 761 1 591 592 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 762 1 592 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 763 3 592 596 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 764 1 593 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 765 3 594 597 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 766 1 598 599 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 767 1 598 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 768 1 599 600 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 769 3 599 604 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 770 1 600 601 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 771 1 601 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 772 3 601 605 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 773 1 602 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 774 3 603 606 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 775 1 607 608 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 776 1 607 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 777 1 608 609 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 778 3 608 613 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 779 1 609 610 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 780 1 610 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 781 3 610 614 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 782 1 611 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 783 3 612 615 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 784 1 616 617 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 785 1 616 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 786 1 617 618 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 787 3 617 622 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 788 1 618 619 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 789 1 619 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 790 3 619 623 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + 791 1 620 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 792 3 621 624 # ('mm3->(c3_c2h1@ph,h1_c1@ph)|benzene',) + +Angles + + 1 1 2 1 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 2 2 240 1 2 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 3 2 240 1 6 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 4 1 1 2 3 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 5 3 1 2 7 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 6 3 3 2 7 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 7 1 2 3 4 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 8 2 351 3 2 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 9 2 351 3 4 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 10 1 3 4 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 11 3 3 4 8 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 12 3 5 4 8 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 13 1 4 5 6 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 14 2 412 5 4 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 15 2 412 5 6 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 16 1 1 6 5 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 17 3 1 6 9 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 18 3 5 6 9 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 19 4 11 10 14 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 20 4 11 10 17 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 21 4 11 10 20 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 22 4 11 10 23 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 23 5 14 10 17 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 24 5 14 10 20 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 25 5 14 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 26 5 17 10 20 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 27 5 17 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 28 5 20 10 23 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 29 4 10 11 12 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 30 4 10 11 15 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 31 4 10 11 18 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 32 4 10 11 21 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 33 5 12 11 15 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 34 5 12 11 18 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 35 5 12 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 36 5 15 11 18 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 37 5 15 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 38 5 18 11 21 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 39 6 13 12 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 40 7 12 13 14 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 41 8 380 13 12 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 42 8 380 13 14 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 43 6 13 14 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 44 6 16 15 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 45 7 15 16 17 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 46 8 618 16 15 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 47 8 618 16 17 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 48 6 16 17 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 49 6 19 18 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 50 7 18 19 20 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 51 8 230 19 18 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 52 8 230 19 20 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 53 6 19 20 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 54 6 22 21 11 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 55 7 21 22 23 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 56 8 537 22 21 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 57 8 537 22 23 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 58 6 22 23 10 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 59 1 25 24 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 60 2 217 24 25 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 61 2 217 24 29 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 62 1 24 25 26 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 63 3 24 25 30 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 64 3 26 25 30 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 65 1 25 26 27 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 66 2 323 26 25 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 67 2 323 26 27 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 68 1 26 27 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 69 3 26 27 31 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 70 3 28 27 31 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 71 1 27 28 29 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 72 2 429 28 27 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 73 2 429 28 29 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 74 1 24 29 28 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 75 3 24 29 32 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 76 3 28 29 32 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 77 4 34 33 37 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 78 4 34 33 40 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 79 4 34 33 43 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 80 4 34 33 46 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 81 5 37 33 40 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 82 5 37 33 43 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 83 5 37 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 84 5 40 33 43 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 85 5 40 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 86 5 43 33 46 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 87 4 33 34 35 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 88 4 33 34 38 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 89 4 33 34 41 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 90 4 33 34 44 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 91 5 35 34 38 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 92 5 35 34 41 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 93 5 35 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 94 5 38 34 41 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 95 5 38 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 96 5 41 34 44 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 97 6 36 35 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 98 7 35 36 37 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 99 8 521 36 35 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 100 8 521 36 37 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 101 6 36 37 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 102 6 39 38 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 103 7 38 39 40 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 104 8 207 39 38 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 105 8 207 39 40 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 106 6 39 40 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 107 6 42 41 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 108 7 41 42 43 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 109 8 609 42 41 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 110 8 609 42 43 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 111 6 42 43 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 112 6 45 44 34 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 113 7 44 45 46 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 114 8 373 45 44 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 115 8 373 45 46 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 116 6 45 46 33 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 117 1 48 47 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 118 2 306 47 48 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 119 2 306 47 52 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 120 1 47 48 49 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 121 3 47 48 53 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 122 3 49 48 53 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 123 1 48 49 50 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 124 2 286 49 48 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 125 2 286 49 50 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 126 1 49 50 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 127 3 49 50 54 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 128 3 51 50 54 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 129 1 50 51 52 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 130 2 395 51 50 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 131 2 395 51 52 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 132 1 47 52 51 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 133 3 47 52 55 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 134 3 51 52 55 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 135 4 57 56 60 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 136 4 57 56 63 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 137 4 57 56 66 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 138 4 57 56 69 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 139 5 60 56 63 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 140 5 60 56 66 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 141 5 60 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 142 5 63 56 66 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 143 5 63 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 144 5 66 56 69 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 145 4 56 57 58 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 146 4 56 57 61 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 147 4 56 57 64 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 148 4 56 57 67 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 149 5 58 57 61 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 150 5 58 57 64 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 151 5 58 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 152 5 61 57 64 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 153 5 61 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 154 5 64 57 67 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 155 6 59 58 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 156 7 58 59 60 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 157 8 274 59 58 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 158 8 274 59 60 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 159 6 59 60 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 160 6 62 61 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 161 7 61 62 63 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 162 8 548 62 61 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 163 8 548 62 63 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 164 6 62 63 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 165 6 65 64 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 166 7 64 65 66 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 167 8 364 65 64 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 168 8 364 65 66 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 169 6 65 66 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 170 6 68 67 57 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 171 7 67 68 69 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 172 8 600 68 67 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 173 8 600 68 69 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 174 6 68 69 56 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 175 1 71 70 75 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 176 2 328 70 71 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 177 2 328 70 75 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 178 1 70 71 72 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 179 3 70 71 76 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 180 3 72 71 76 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 181 1 71 72 73 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 182 2 269 72 71 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 183 2 269 72 73 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 184 1 72 73 74 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 185 3 72 73 77 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 186 3 74 73 77 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 187 1 73 74 75 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 188 2 437 74 73 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 189 2 437 74 75 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 190 1 70 75 74 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 191 3 70 75 78 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 192 3 74 75 78 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 193 4 80 79 83 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 194 4 80 79 86 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 195 4 80 79 89 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 196 4 80 79 92 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 197 5 83 79 86 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 198 5 83 79 89 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 199 5 83 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 200 5 86 79 89 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 201 5 86 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 202 5 89 79 92 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 203 4 79 80 81 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 204 4 79 80 84 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 205 4 79 80 87 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 206 4 79 80 90 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 207 5 81 80 84 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 208 5 81 80 87 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 209 5 81 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 210 5 84 80 87 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 211 5 84 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 212 5 87 80 90 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 213 6 82 81 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 214 7 81 82 83 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 215 8 255 82 81 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 216 8 255 82 83 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 217 6 82 83 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 218 6 85 84 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 219 7 84 85 86 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 220 8 528 85 84 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 221 8 528 85 86 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 222 6 85 86 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 223 6 88 87 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 224 7 87 88 89 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 225 8 357 88 87 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 226 8 357 88 89 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 227 6 88 89 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 228 6 91 90 80 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 229 7 90 91 92 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 230 8 591 91 90 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 231 8 591 91 92 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 232 6 91 92 79 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 233 4 94 93 97 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 234 4 94 93 100 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 235 4 94 93 103 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 236 4 94 93 106 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 237 5 97 93 100 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 238 5 97 93 103 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 239 5 97 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 240 5 100 93 103 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 241 5 100 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 242 5 103 93 106 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 243 4 93 94 95 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 244 4 93 94 98 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 245 4 93 94 101 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 246 4 93 94 104 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 247 5 95 94 98 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 248 5 95 94 101 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 249 5 95 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 250 5 98 94 101 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 251 5 98 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 252 5 101 94 104 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 253 6 96 95 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 254 7 95 96 97 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 255 8 499 96 95 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 256 8 499 96 97 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 257 6 96 97 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 258 6 99 98 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 259 7 98 99 100 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 260 8 539 99 98 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 261 8 539 99 100 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 262 6 99 100 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 263 6 102 101 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 264 7 101 102 103 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 265 8 375 102 101 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 266 8 375 102 103 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 267 6 102 103 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 268 6 105 104 94 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 269 7 104 105 106 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 270 8 463 105 104 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 271 8 463 105 106 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 272 6 105 106 93 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 273 4 108 107 111 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 274 4 108 107 114 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 275 4 108 107 117 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 276 4 108 107 120 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 277 5 111 107 114 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 278 5 111 107 117 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 279 5 111 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 280 5 114 107 117 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 281 5 114 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 282 5 117 107 120 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 283 4 107 108 109 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 284 4 107 108 112 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 285 4 107 108 115 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 286 4 107 108 118 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 287 5 109 108 112 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 288 5 109 108 115 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 289 5 109 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 290 5 112 108 115 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 291 5 112 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 292 5 115 108 118 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 293 6 110 109 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 294 7 109 110 111 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 295 8 508 110 109 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 296 8 508 110 111 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 297 6 110 111 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 298 6 113 112 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 299 7 112 113 114 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 300 8 616 113 112 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 301 8 616 113 114 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 302 6 113 114 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 303 6 116 115 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 304 7 115 116 117 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 305 8 251 116 115 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 306 8 251 116 117 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 307 6 116 117 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 308 6 119 118 108 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 309 7 118 119 120 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 310 8 465 119 118 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 311 8 465 119 120 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 312 6 119 120 107 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 313 4 122 121 125 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 314 4 122 121 128 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 315 4 122 121 131 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 316 4 122 121 134 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 317 5 125 121 128 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 318 5 125 121 131 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 319 5 125 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 320 5 128 121 131 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 321 5 128 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 322 5 131 121 134 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 323 4 121 122 123 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 324 4 121 122 126 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 325 4 121 122 129 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 326 4 121 122 132 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 327 5 123 122 126 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 328 5 123 122 129 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 329 5 123 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 330 5 126 122 129 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 331 5 126 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 332 5 129 122 132 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 333 6 124 123 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 334 7 123 124 125 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 335 8 510 124 123 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 336 8 510 124 125 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 337 6 124 125 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 338 6 127 126 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 339 7 126 127 128 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 340 8 544 127 126 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 341 8 544 127 128 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 342 6 127 128 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 343 6 130 129 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 344 7 129 130 131 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 345 8 355 130 129 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 346 8 355 130 131 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 347 6 130 131 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 348 6 133 132 122 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 349 7 132 133 134 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 350 8 449 133 132 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 351 8 449 133 134 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 352 6 133 134 121 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 353 4 136 135 139 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 354 4 136 135 142 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 355 4 136 135 145 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 356 4 136 135 148 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 357 5 139 135 142 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 358 5 139 135 145 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 359 5 139 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 360 5 142 135 145 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 361 5 142 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 362 5 145 135 148 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 363 4 135 136 137 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 364 4 135 136 140 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 365 4 135 136 143 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 366 4 135 136 146 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 367 5 137 136 140 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 368 5 137 136 143 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 369 5 137 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 370 5 140 136 143 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 371 5 140 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 372 5 143 136 146 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 373 6 138 137 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 374 7 137 138 139 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 375 8 456 138 137 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 376 8 456 138 139 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 377 6 138 139 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 378 6 141 140 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 379 7 140 141 142 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 380 8 228 141 140 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 381 8 228 141 142 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 382 6 141 142 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 383 6 144 143 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 384 7 143 144 145 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 385 8 593 144 143 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 386 8 593 144 145 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 387 6 144 145 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 388 6 147 146 136 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 389 7 146 147 148 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 390 8 483 147 146 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 391 8 483 147 148 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 392 6 147 148 135 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 393 4 150 149 153 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 394 4 150 149 156 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 395 4 150 149 159 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 396 4 150 149 162 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 397 5 153 149 156 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 398 5 153 149 159 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 399 5 153 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 400 5 156 149 159 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 401 5 156 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 402 5 159 149 162 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 403 4 149 150 151 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 404 4 149 150 154 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 405 4 149 150 157 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 406 4 149 150 160 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 407 5 151 150 154 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 408 5 151 150 157 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 409 5 151 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 410 5 154 150 157 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 411 5 154 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 412 5 157 150 160 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 413 6 152 151 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 414 7 151 152 153 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 415 8 454 152 151 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 416 8 454 152 153 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 417 6 152 153 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 418 6 155 154 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 419 7 154 155 156 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 420 8 366 155 154 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 421 8 366 155 156 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 422 6 155 156 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 423 6 158 157 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 424 7 157 158 159 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 425 8 530 158 157 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 426 8 530 158 159 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 427 6 158 159 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 428 6 161 160 150 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 429 7 160 161 162 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 430 8 490 161 160 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 431 8 490 161 162 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 432 6 161 162 149 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 433 4 164 163 167 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 434 4 164 163 170 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 435 4 164 163 173 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 436 4 164 163 176 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 437 5 167 163 170 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 438 5 167 163 173 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 439 5 167 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 440 5 170 163 173 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 441 5 170 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 442 5 173 163 176 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 443 4 163 164 165 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 444 4 163 164 168 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 445 4 163 164 171 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 446 4 163 164 174 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 447 5 165 164 168 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 448 5 165 164 171 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 449 5 165 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 450 5 168 164 171 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 451 5 168 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 452 5 171 164 174 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 453 6 166 165 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 454 7 165 166 167 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 455 8 494 166 165 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 456 8 494 166 167 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 457 6 166 167 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 458 6 169 168 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 459 7 168 169 170 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 460 8 611 169 168 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 461 8 611 169 170 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 462 6 169 170 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 463 6 172 171 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 464 7 171 172 173 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 465 8 276 172 171 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 466 8 276 172 173 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 467 6 172 173 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 468 6 175 174 164 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 469 7 174 175 176 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 470 8 476 175 174 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 471 8 476 175 176 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 472 6 175 176 163 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 473 4 178 177 181 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 474 4 178 177 184 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 475 4 178 177 187 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 476 4 178 177 190 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 477 5 181 177 184 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 478 5 181 177 187 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 479 5 181 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 480 5 184 177 187 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 481 5 184 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 482 5 187 177 190 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 483 4 177 178 179 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 484 4 177 178 182 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 485 4 177 178 185 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 486 4 177 178 188 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 487 5 179 178 182 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 488 5 179 178 185 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 489 5 179 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 490 5 182 178 185 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 491 5 182 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 492 5 185 178 188 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 493 6 180 179 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 494 7 179 180 181 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 495 8 517 180 179 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 496 8 517 180 181 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 497 6 180 181 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 498 6 183 182 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 499 7 182 183 184 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 500 8 485 183 182 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 501 8 485 183 184 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 502 6 183 184 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 503 6 186 185 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 504 7 185 186 187 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 505 8 474 186 185 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 506 8 474 186 187 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 507 6 186 187 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 508 6 189 188 178 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 509 7 188 189 190 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 510 8 382 189 188 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 511 8 382 189 190 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 512 6 189 190 177 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 513 4 192 191 195 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 514 4 192 191 198 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 515 4 192 191 201 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 516 4 192 191 204 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 517 5 195 191 198 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 518 5 195 191 201 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 519 5 195 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 520 5 198 191 201 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 521 5 198 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 522 5 201 191 204 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 523 4 191 192 193 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 524 4 191 192 196 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 525 4 191 192 199 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 526 4 191 192 202 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 527 5 193 192 196 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 528 5 193 192 199 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 529 5 193 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 530 5 196 192 199 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 531 5 196 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 532 5 199 192 202 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 533 6 194 193 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 534 7 193 194 195 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 535 8 445 194 193 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 536 8 445 194 195 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 537 6 194 195 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 538 6 197 196 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 539 7 196 197 198 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 540 8 205 197 196 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 541 8 205 197 198 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 542 6 197 198 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 543 6 200 199 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 544 7 199 200 201 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 545 8 598 200 199 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 546 8 598 200 201 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 547 6 200 201 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 548 6 203 202 192 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 549 7 202 203 204 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 550 8 503 203 202 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 551 8 503 203 204 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 552 6 203 204 191 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 553 1 206 205 210 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 554 2 197 205 206 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 555 2 197 205 210 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 556 1 205 206 207 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 557 3 205 206 211 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 558 3 207 206 211 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 559 1 206 207 208 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 560 2 39 207 206 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 561 2 39 207 208 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 562 1 207 208 209 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 563 3 207 208 212 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 564 3 209 208 212 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 565 1 208 209 210 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 566 2 415 209 208 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 567 2 415 209 210 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 568 1 205 210 209 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 569 3 205 210 213 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 570 3 209 210 213 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 571 4 215 214 218 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 572 4 215 214 221 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 573 4 215 214 224 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 574 4 215 214 227 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 575 5 218 214 221 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 576 5 218 214 224 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 577 5 218 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 578 5 221 214 224 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 579 5 221 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 580 5 224 214 227 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 581 4 214 215 216 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 582 4 214 215 219 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 583 4 214 215 222 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 584 4 214 215 225 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 585 5 216 215 219 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 586 5 216 215 222 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 587 5 216 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 588 5 219 215 222 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 589 5 219 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 590 5 222 215 225 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 591 6 217 216 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 592 7 216 217 218 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 593 8 24 217 216 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 594 8 24 217 218 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 595 6 217 218 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 596 6 220 219 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 597 7 219 220 221 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 598 8 501 220 219 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 599 8 501 220 221 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 600 6 220 221 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 601 6 223 222 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 602 7 222 223 224 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 603 8 472 223 222 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 604 8 472 223 224 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 605 6 223 224 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 606 6 226 225 215 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 607 7 225 226 227 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 608 8 584 226 225 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 609 8 584 226 227 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 610 6 226 227 214 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 611 1 229 228 233 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 612 2 141 228 229 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 613 2 141 228 233 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 614 1 228 229 230 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 615 3 228 229 234 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 616 3 230 229 234 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 617 1 229 230 231 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 618 2 19 230 229 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 619 2 19 230 231 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 620 1 230 231 232 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 621 3 230 231 235 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 622 3 232 231 235 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 623 1 231 232 233 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 624 2 426 232 231 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 625 2 426 232 233 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 626 1 228 233 232 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 627 3 228 233 236 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 628 3 232 233 236 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 629 4 238 237 241 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 630 4 238 237 244 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 631 4 238 237 247 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 632 4 238 237 250 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 633 5 241 237 244 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 634 5 241 237 247 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 635 5 241 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 636 5 244 237 247 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 637 5 244 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 638 5 247 237 250 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 639 4 237 238 239 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 640 4 237 238 242 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 641 4 237 238 245 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 642 4 237 238 248 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 643 5 239 238 242 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 644 5 239 238 245 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 645 5 239 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 646 5 242 238 245 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 647 5 242 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 648 5 245 238 248 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 649 6 240 239 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 650 7 239 240 241 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 651 8 1 240 239 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 652 8 1 240 241 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 653 6 240 241 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 654 6 243 242 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 655 7 242 243 244 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 656 8 481 243 242 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 657 8 481 243 244 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 658 6 243 244 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 659 6 246 245 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 660 7 245 246 247 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 661 8 467 246 245 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 662 8 467 246 247 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 663 6 246 247 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 664 6 249 248 238 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 665 7 248 249 250 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 666 8 575 249 248 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 667 8 575 249 250 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 668 6 249 250 237 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 669 1 252 251 256 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 670 2 116 251 252 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 671 2 116 251 256 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 672 1 251 252 253 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 673 3 251 252 257 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 674 3 253 252 257 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 675 1 252 253 254 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 676 2 392 253 252 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 677 2 392 253 254 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 678 1 253 254 255 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 679 3 253 254 258 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 680 3 255 254 258 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 681 1 254 255 256 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 682 2 82 255 254 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 683 2 82 255 256 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 684 1 251 256 255 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 685 3 251 256 259 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 686 3 255 256 259 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 687 4 261 260 264 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 688 4 261 260 267 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 689 4 261 260 270 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 690 4 261 260 273 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 691 5 264 260 267 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 692 5 264 260 270 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 693 5 264 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 694 5 267 260 270 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 695 5 267 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 696 5 270 260 273 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 697 4 260 261 262 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 698 4 260 261 265 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 699 4 260 261 268 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 700 4 260 261 271 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 701 5 262 261 265 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 702 5 262 261 268 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 703 5 262 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 704 5 265 261 268 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 705 5 265 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 706 5 268 261 271 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 707 6 263 262 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 708 7 262 263 264 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 709 8 458 263 262 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 710 8 458 263 264 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 711 6 263 264 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 712 6 266 265 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 713 7 265 266 267 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 714 8 566 266 265 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 715 8 566 266 267 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 716 6 266 267 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 717 6 269 268 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 718 7 268 269 270 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 719 8 72 269 268 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 720 8 72 269 270 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 721 6 269 270 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 722 6 272 271 261 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 723 7 271 272 273 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 724 8 512 272 271 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 725 8 512 272 273 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 726 6 272 273 260 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 727 1 275 274 279 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 728 2 59 274 275 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 729 2 59 274 279 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 730 1 274 275 276 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 731 3 274 275 280 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 732 3 276 275 280 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 733 1 275 276 277 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 734 2 172 276 275 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 735 2 172 276 277 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 736 1 276 277 278 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 737 3 276 277 281 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 738 3 278 277 281 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 739 1 277 278 279 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 740 2 434 278 277 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 741 2 434 278 279 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 742 1 274 279 278 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 743 3 274 279 282 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 744 3 278 279 282 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 745 4 284 283 287 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 746 4 284 283 290 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 747 4 284 283 293 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 748 4 284 283 296 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 749 5 287 283 290 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 750 5 287 283 293 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 751 5 287 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 752 5 290 283 293 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 753 5 290 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 754 5 293 283 296 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 755 4 283 284 285 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 756 4 283 284 288 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 757 4 283 284 291 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 758 4 283 284 294 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 759 5 285 284 288 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 760 5 285 284 291 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 761 5 285 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 762 5 288 284 291 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 763 5 288 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 764 5 291 284 294 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 765 6 286 285 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 766 7 285 286 287 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 767 8 49 286 285 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 768 8 49 286 287 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 769 6 286 287 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 770 6 289 288 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 771 7 288 289 290 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 772 8 492 289 288 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 773 8 492 289 290 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 774 6 289 290 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 775 6 292 291 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 776 7 291 292 293 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 777 8 447 292 291 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 778 8 447 292 293 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 779 6 292 293 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 780 6 295 294 284 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 781 7 294 295 296 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 782 8 555 295 294 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 783 8 555 295 296 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 784 6 295 296 283 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 785 4 298 297 301 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 786 4 298 297 304 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 787 4 298 297 307 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 788 4 298 297 310 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 789 5 301 297 304 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 790 5 301 297 307 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 791 5 301 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 792 5 304 297 307 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 793 5 304 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 794 5 307 297 310 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 795 4 297 298 299 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 796 4 297 298 302 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 797 4 297 298 305 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 798 4 297 298 308 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 799 5 299 298 302 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 800 5 299 298 305 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 801 5 299 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 802 5 302 298 305 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 803 5 302 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 804 5 305 298 308 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 805 6 300 299 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 806 7 299 300 301 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 807 8 546 300 299 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 808 8 546 300 301 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 809 6 300 301 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 810 6 303 302 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 811 7 302 303 304 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 812 8 582 303 302 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 813 8 582 303 304 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 814 6 303 304 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 815 6 306 305 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 816 7 305 306 307 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 817 8 47 306 305 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 818 8 47 306 307 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 819 6 306 307 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 820 6 309 308 298 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 821 7 308 309 310 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 822 8 371 309 308 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 823 8 371 309 310 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 824 6 309 310 297 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 825 4 312 311 315 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 826 4 312 311 318 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 827 4 312 311 321 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 828 4 312 311 324 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 829 5 315 311 318 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 830 5 315 311 321 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 831 5 315 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 832 5 318 311 321 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 833 5 318 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 834 5 321 311 324 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 835 4 311 312 313 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 836 4 311 312 316 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 837 4 311 312 319 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 838 4 311 312 322 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 839 5 313 312 316 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 840 5 313 312 319 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 841 5 313 312 322 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 842 5 316 312 319 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 843 5 316 312 322 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 844 5 319 312 322 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 845 6 314 313 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 846 7 313 314 315 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 847 8 557 314 313 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 848 8 557 314 315 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 849 6 314 315 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 850 6 317 316 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 851 7 316 317 318 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 852 8 519 317 316 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 853 8 519 317 318 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 854 6 317 318 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 855 6 320 319 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 856 7 319 320 321 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 857 8 362 320 319 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 858 8 362 320 321 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 859 6 320 321 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 860 6 323 322 312 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 861 7 322 323 324 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 862 8 26 323 322 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 863 8 26 323 324 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 864 6 323 324 311 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 865 4 326 325 329 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 866 4 326 325 332 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 867 4 326 325 335 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 868 4 326 325 338 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 869 5 329 325 332 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 870 5 329 325 335 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 871 5 329 325 338 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 872 5 332 325 335 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 873 5 332 325 338 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 874 5 335 325 338 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 875 4 325 326 327 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 876 4 325 326 330 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 877 4 325 326 333 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 878 4 325 326 336 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 879 5 327 326 330 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 880 5 327 326 333 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 881 5 327 326 336 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 882 5 330 326 333 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 883 5 330 326 336 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 884 5 333 326 336 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 885 6 328 327 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 886 7 327 328 329 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 887 8 70 328 327 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 888 8 70 328 329 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 889 6 328 329 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 890 6 331 330 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 891 7 330 331 332 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 892 8 384 331 330 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 893 8 384 331 332 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 894 6 331 332 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 895 6 334 333 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 896 7 333 334 335 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 897 8 526 334 333 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 898 8 526 334 335 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 899 6 334 335 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 900 6 337 336 326 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 901 7 336 337 338 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 902 8 571 337 336 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 903 8 571 337 338 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 904 6 337 338 325 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 905 4 340 339 343 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 906 4 340 339 346 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 907 4 340 339 349 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 908 4 340 339 352 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 909 5 343 339 346 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 910 5 343 339 349 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 911 5 343 339 352 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 912 5 346 339 349 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 913 5 346 339 352 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 914 5 349 339 352 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 915 4 339 340 341 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 916 4 339 340 344 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 917 4 339 340 347 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 918 4 339 340 350 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 919 5 341 340 344 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 920 5 341 340 347 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 921 5 341 340 350 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 922 5 344 340 347 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 923 5 344 340 350 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 924 5 347 340 350 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 925 6 342 341 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 926 7 341 342 343 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 927 8 564 342 341 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 928 8 564 342 343 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 929 6 342 343 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 930 6 345 344 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 931 7 344 345 346 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 932 8 535 345 344 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 933 8 535 345 346 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 934 6 345 346 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 935 6 348 347 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 936 7 347 348 349 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 937 8 353 348 347 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 938 8 353 348 349 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 939 6 348 349 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 940 6 351 350 340 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 941 7 350 351 352 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 942 8 3 351 350 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 943 8 3 351 352 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 944 6 351 352 339 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 945 1 354 353 358 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 946 2 348 353 354 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 947 2 348 353 358 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 948 1 353 354 355 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 949 3 353 354 359 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 950 3 355 354 359 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 951 1 354 355 356 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 952 2 130 355 354 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 953 2 130 355 356 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 954 1 355 356 357 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 955 3 355 356 360 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 956 3 357 356 360 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 957 1 356 357 358 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 958 2 88 357 356 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 959 2 88 357 358 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 960 1 353 358 357 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 961 3 353 358 361 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 962 3 357 358 361 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 963 1 363 362 367 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 964 2 320 362 363 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 965 2 320 362 367 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 966 1 362 363 364 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 967 3 362 363 368 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 968 3 364 363 368 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 969 1 363 364 365 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 970 2 65 364 363 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 971 2 65 364 365 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 972 1 364 365 366 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 973 3 364 365 369 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 974 3 366 365 369 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 975 1 365 366 367 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 976 2 155 366 365 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 977 2 155 366 367 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 978 1 362 367 366 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 979 3 362 367 370 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 980 3 366 367 370 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 981 1 372 371 376 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 982 2 309 371 372 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 983 2 309 371 376 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 984 1 371 372 373 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 985 3 371 372 377 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 986 3 373 372 377 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 987 1 372 373 374 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 988 2 45 373 372 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 989 2 45 373 374 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 990 1 373 374 375 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 991 3 373 374 378 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 992 3 375 374 378 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 993 1 374 375 376 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 994 2 102 375 374 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 995 2 102 375 376 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 996 1 371 376 375 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 997 3 371 376 379 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 998 3 375 376 379 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 999 1 381 380 385 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1000 2 13 380 381 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1001 2 13 380 385 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1002 1 380 381 382 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1003 3 380 381 386 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1004 3 382 381 386 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1005 1 381 382 383 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1006 2 189 382 381 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1007 2 189 382 383 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1008 1 382 383 384 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1009 3 382 383 387 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1010 3 384 383 387 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1011 1 383 384 385 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1012 2 331 384 383 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1013 2 331 384 385 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1014 1 380 385 384 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1015 3 380 385 388 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1016 3 384 385 388 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1017 4 390 389 393 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1018 4 390 389 396 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1019 4 390 389 399 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1020 4 390 389 402 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1021 5 393 389 396 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1022 5 393 389 399 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1023 5 393 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1024 5 396 389 399 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1025 5 396 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1026 5 399 389 402 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1027 4 389 390 391 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1028 4 389 390 394 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1029 4 389 390 397 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1030 4 389 390 400 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1031 5 391 390 394 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1032 5 391 390 397 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1033 5 391 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1034 5 394 390 397 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1035 5 394 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1036 5 397 390 400 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1037 6 392 391 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1038 7 391 392 393 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1039 8 253 392 391 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1040 8 253 392 393 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1041 6 392 393 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1042 6 395 394 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1043 7 394 395 396 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1044 8 51 395 394 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1045 8 51 395 396 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1046 6 395 396 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1047 6 398 397 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1048 7 397 398 399 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1049 8 562 398 397 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1050 8 562 398 399 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1051 6 398 399 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1052 6 401 400 390 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1053 7 400 401 402 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1054 8 602 401 400 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1055 8 602 401 402 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1056 6 401 402 389 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1057 4 404 403 407 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1058 4 404 403 410 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1059 4 404 403 413 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1060 4 404 403 416 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1061 5 407 403 410 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1062 5 407 403 413 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1063 5 407 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1064 5 410 403 413 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1065 5 410 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1066 5 413 403 416 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1067 4 403 404 405 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1068 4 403 404 408 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1069 4 403 404 411 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1070 4 403 404 414 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1071 5 405 404 408 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1072 5 405 404 411 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1073 5 405 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1074 5 408 404 411 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1075 5 408 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1076 5 411 404 414 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1077 6 406 405 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1078 7 405 406 407 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1079 8 620 406 405 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1080 8 620 406 407 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1081 6 406 407 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1082 6 409 408 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1083 7 408 409 410 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1084 8 580 409 408 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1085 8 580 409 410 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1086 6 409 410 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1087 6 412 411 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1088 7 411 412 413 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1089 8 5 412 411 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1090 8 5 412 413 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1091 6 412 413 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1092 6 415 414 404 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1093 7 414 415 416 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1094 8 209 415 414 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1095 8 209 415 416 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1096 6 415 416 403 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1097 4 418 417 421 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1098 4 418 417 424 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1099 4 418 417 427 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1100 4 418 417 430 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1101 5 421 417 424 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1102 5 421 417 427 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1103 5 421 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1104 5 424 417 427 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1105 5 424 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1106 5 427 417 430 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1107 4 417 418 419 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1108 4 417 418 422 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1109 4 417 418 425 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1110 4 417 418 428 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1111 5 419 418 422 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1112 5 419 418 425 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1113 5 419 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1114 5 422 418 425 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1115 5 422 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1116 5 425 418 428 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1117 6 420 419 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1118 7 419 420 421 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1119 8 573 420 419 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1120 8 573 420 421 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1121 6 420 421 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1122 6 423 422 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1123 7 422 423 424 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1124 8 607 423 422 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1125 8 607 423 424 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1126 6 423 424 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1127 6 426 425 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1128 7 425 426 427 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1129 8 232 426 425 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1130 8 232 426 427 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1131 6 426 427 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1132 6 429 428 418 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1133 7 428 429 430 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1134 8 28 429 428 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1135 8 28 429 430 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1136 6 429 430 417 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1137 4 432 431 435 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1138 4 432 431 438 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1139 4 432 431 441 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1140 4 432 431 444 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1141 5 435 431 438 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1142 5 435 431 441 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1143 5 435 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1144 5 438 431 441 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1145 5 438 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1146 5 441 431 444 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1147 4 431 432 433 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1148 4 431 432 436 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1149 4 431 432 439 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1150 4 431 432 442 # ('mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1151 5 433 432 436 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1152 5 433 432 439 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1153 5 433 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1154 5 436 432 439 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1155 5 436 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1156 5 439 432 442 # ('fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1157 6 434 433 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1158 7 433 434 435 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1159 8 278 434 433 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1160 8 278 434 435 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1161 6 434 435 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1162 6 437 436 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1163 7 436 437 438 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1164 8 74 437 436 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1165 8 74 437 438 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1166 6 437 438 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1167 6 440 439 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1168 7 439 440 441 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1169 8 553 440 439 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1170 8 553 440 441 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1171 6 440 441 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1172 6 443 442 432 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1173 7 442 443 444 # ('mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW', 'strbnd->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW') + 1174 8 589 443 442 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1175 8 589 443 444 # ('mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW',) + 1176 6 443 444 431 # ('mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1177 1 446 445 450 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1178 2 194 445 446 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1179 2 194 445 450 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1180 1 445 446 447 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1181 3 445 446 451 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1182 3 447 446 451 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1183 1 446 447 448 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1184 2 292 447 446 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1185 2 292 447 448 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1186 1 447 448 449 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1187 3 447 448 452 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1188 3 449 448 452 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1189 1 448 449 450 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1190 2 133 449 448 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1191 2 133 449 450 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1192 1 445 450 449 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1193 3 445 450 453 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1194 3 449 450 453 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1195 1 455 454 459 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1196 2 152 454 455 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1197 2 152 454 459 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1198 1 454 455 456 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1199 3 454 455 460 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1200 3 456 455 460 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1201 1 455 456 457 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1202 2 138 456 455 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1203 2 138 456 457 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1204 1 456 457 458 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1205 3 456 457 461 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1206 3 458 457 461 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1207 1 457 458 459 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1208 2 263 458 457 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1209 2 263 458 459 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1210 1 454 459 458 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1211 3 454 459 462 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1212 3 458 459 462 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1213 1 464 463 468 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1214 2 105 463 464 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1215 2 105 463 468 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1216 1 463 464 465 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1217 3 463 464 469 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1218 3 465 464 469 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1219 1 464 465 466 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1220 2 119 465 464 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1221 2 119 465 466 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1222 1 465 466 467 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1223 3 465 466 470 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1224 3 467 466 470 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1225 1 466 467 468 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1226 2 246 467 466 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1227 2 246 467 468 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1228 1 463 468 467 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1229 3 463 468 471 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1230 3 467 468 471 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1231 1 473 472 477 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1232 2 223 472 473 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1233 2 223 472 477 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1234 1 472 473 474 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1235 3 472 473 478 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1236 3 474 473 478 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1237 1 473 474 475 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1238 2 186 474 473 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1239 2 186 474 475 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1240 1 474 475 476 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1241 3 474 475 479 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1242 3 476 475 479 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1243 1 475 476 477 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1244 2 175 476 475 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1245 2 175 476 477 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1246 1 472 477 476 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1247 3 472 477 480 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1248 3 476 477 480 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1249 1 482 481 486 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1250 2 243 481 482 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1251 2 243 481 486 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1252 1 481 482 483 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1253 3 481 482 487 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1254 3 483 482 487 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1255 1 482 483 484 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1256 2 147 483 482 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1257 2 147 483 484 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1258 1 483 484 485 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1259 3 483 484 488 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1260 3 485 484 488 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1261 1 484 485 486 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1262 2 183 485 484 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1263 2 183 485 486 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1264 1 481 486 485 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1265 3 481 486 489 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1266 3 485 486 489 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1267 1 491 490 495 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1268 2 161 490 491 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1269 2 161 490 495 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1270 1 490 491 492 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1271 3 490 491 496 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1272 3 492 491 496 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1273 1 491 492 493 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1274 2 289 492 491 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1275 2 289 492 493 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1276 1 492 493 494 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1277 3 492 493 497 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1278 3 494 493 497 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1279 1 493 494 495 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1280 2 166 494 493 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1281 2 166 494 495 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1282 1 490 495 494 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1283 3 490 495 498 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1284 3 494 495 498 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1285 1 500 499 504 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1286 2 96 499 500 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1287 2 96 499 504 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1288 1 499 500 501 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1289 3 499 500 505 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1290 3 501 500 505 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1291 1 500 501 502 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1292 2 220 501 500 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1293 2 220 501 502 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1294 1 501 502 503 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1295 3 501 502 506 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1296 3 503 502 506 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1297 1 502 503 504 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1298 2 203 503 502 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1299 2 203 503 504 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1300 1 499 504 503 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1301 3 499 504 507 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1302 3 503 504 507 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1303 1 509 508 513 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1304 2 110 508 509 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1305 2 110 508 513 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1306 1 508 509 510 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1307 3 508 509 514 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1308 3 510 509 514 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1309 1 509 510 511 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1310 2 124 510 509 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1311 2 124 510 511 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1312 1 510 511 512 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1313 3 510 511 515 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1314 3 512 511 515 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1315 1 511 512 513 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1316 2 272 512 511 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1317 2 272 512 513 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1318 1 508 513 512 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1319 3 508 513 516 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1320 3 512 513 516 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1321 1 518 517 522 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1322 2 180 517 518 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1323 2 180 517 522 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1324 1 517 518 519 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1325 3 517 518 523 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1326 3 519 518 523 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1327 1 518 519 520 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1328 2 317 519 518 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1329 2 317 519 520 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1330 1 519 520 521 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1331 3 519 520 524 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1332 3 521 520 524 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1333 1 520 521 522 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1334 2 36 521 520 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1335 2 36 521 522 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1336 1 517 522 521 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1337 3 517 522 525 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1338 3 521 522 525 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1339 1 527 526 531 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1340 2 334 526 527 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1341 2 334 526 531 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1342 1 526 527 528 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1343 3 526 527 532 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1344 3 528 527 532 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1345 1 527 528 529 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1346 2 85 528 527 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1347 2 85 528 529 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1348 1 528 529 530 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1349 3 528 529 533 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1350 3 530 529 533 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1351 1 529 530 531 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1352 2 158 530 529 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1353 2 158 530 531 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1354 1 526 531 530 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1355 3 526 531 534 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1356 3 530 531 534 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1357 1 536 535 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1358 2 345 535 536 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1359 2 345 535 540 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1360 1 535 536 537 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1361 3 535 536 541 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1362 3 537 536 541 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1363 1 536 537 538 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1364 2 22 537 536 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1365 2 22 537 538 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1366 1 537 538 539 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1367 3 537 538 542 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1368 3 539 538 542 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1369 1 538 539 540 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1370 2 99 539 538 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1371 2 99 539 540 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1372 1 535 540 539 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1373 3 535 540 543 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1374 3 539 540 543 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1375 1 545 544 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1376 2 127 544 545 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1377 2 127 544 549 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1378 1 544 545 546 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1379 3 544 545 550 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1380 3 546 545 550 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1381 1 545 546 547 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1382 2 300 546 545 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1383 2 300 546 547 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1384 1 546 547 548 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1385 3 546 547 551 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1386 3 548 547 551 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1387 1 547 548 549 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1388 2 62 548 547 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1389 2 62 548 549 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1390 1 544 549 548 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1391 3 544 549 552 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1392 3 548 549 552 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1393 1 554 553 558 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1394 2 440 553 554 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1395 2 440 553 558 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1396 1 553 554 555 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1397 3 553 554 559 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1398 3 555 554 559 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1399 1 554 555 556 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1400 2 295 555 554 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1401 2 295 555 556 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1402 1 555 556 557 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1403 3 555 556 560 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1404 3 557 556 560 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1405 1 556 557 558 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1406 2 314 557 556 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1407 2 314 557 558 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1408 1 553 558 557 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1409 3 553 558 561 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1410 3 557 558 561 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1411 1 563 562 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1412 2 398 562 563 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1413 2 398 562 567 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1414 1 562 563 564 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1415 3 562 563 568 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1416 3 564 563 568 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1417 1 563 564 565 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1418 2 342 564 563 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1419 2 342 564 565 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1420 1 564 565 566 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1421 3 564 565 569 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1422 3 566 565 569 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1423 1 565 566 567 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1424 2 266 566 565 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1425 2 266 566 567 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1426 1 562 567 566 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1427 3 562 567 570 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1428 3 566 567 570 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1429 1 572 571 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1430 2 337 571 572 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1431 2 337 571 576 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1432 1 571 572 573 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1433 3 571 572 577 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1434 3 573 572 577 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1435 1 572 573 574 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1436 2 420 573 572 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1437 2 420 573 574 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1438 1 573 574 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1439 3 573 574 578 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1440 3 575 574 578 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1441 1 574 575 576 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1442 2 249 575 574 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1443 2 249 575 576 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1444 1 571 576 575 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1445 3 571 576 579 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1446 3 575 576 579 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1447 1 581 580 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1448 2 409 580 581 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1449 2 409 580 585 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1450 1 580 581 582 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1451 3 580 581 586 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1452 3 582 581 586 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1453 1 581 582 583 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1454 2 303 582 581 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1455 2 303 582 583 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1456 1 582 583 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1457 3 582 583 587 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1458 3 584 583 587 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1459 1 583 584 585 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1460 2 226 584 583 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1461 2 226 584 585 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1462 1 580 585 584 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1463 3 580 585 588 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1464 3 584 585 588 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1465 1 590 589 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1466 2 443 589 590 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1467 2 443 589 594 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1468 1 589 590 591 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1469 3 589 590 595 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1470 3 591 590 595 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1471 1 590 591 592 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1472 2 91 591 590 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1473 2 91 591 592 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1474 1 591 592 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1475 3 591 592 596 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1476 3 593 592 596 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1477 1 592 593 594 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1478 2 144 593 592 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1479 2 144 593 594 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1480 1 589 594 593 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1481 3 589 594 597 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1482 3 593 594 597 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1483 1 599 598 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1484 2 200 598 599 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1485 2 200 598 603 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1486 1 598 599 600 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1487 3 598 599 604 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1488 3 600 599 604 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1489 1 599 600 601 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1490 2 68 600 599 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1491 2 68 600 601 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1492 1 600 601 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1493 3 600 601 605 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1494 3 602 601 605 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1495 1 601 602 603 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1496 2 401 602 601 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1497 2 401 602 603 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1498 1 598 603 602 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1499 3 598 603 606 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1500 3 602 603 606 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1501 1 608 607 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1502 2 423 607 608 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1503 2 423 607 612 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1504 1 607 608 609 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1505 3 607 608 613 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1506 3 609 608 613 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1507 1 608 609 610 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1508 2 42 609 608 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1509 2 42 609 610 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1510 1 609 610 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1511 3 609 610 614 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1512 3 611 610 614 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1513 1 610 611 612 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1514 2 169 611 610 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1515 2 169 611 612 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1516 1 607 612 611 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1517 3 607 612 615 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1518 3 611 612 615 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1519 1 617 616 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1520 2 113 616 617 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1521 2 113 616 621 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1522 1 616 617 618 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1523 3 616 617 622 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1524 3 618 617 622 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1525 1 617 618 619 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1526 2 16 618 617 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1527 2 16 618 619 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1528 1 618 619 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1529 3 618 619 623 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1530 3 620 619 623 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1531 1 619 620 621 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1532 2 406 620 619 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1533 2 406 620 621 # ('mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1534 1 616 621 620 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene') + 1535 3 616 621 624 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + 1536 3 620 621 624 # ('mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene', 'strbnd->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene') + +Dihedrals + + 1 1 6 1 2 3 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2 2 6 1 2 7 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 3 3 240 1 2 3 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 4 4 240 1 2 7 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 5 1 2 1 6 5 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 6 2 2 1 6 9 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 7 3 240 1 6 5 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 8 4 240 1 6 9 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 9 5 2 1 240 239 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 10 5 2 1 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 11 5 6 1 240 239 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 12 5 6 1 240 241 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 13 1 1 2 3 4 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 14 3 1 2 3 351 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 15 2 7 2 3 4 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 16 4 7 2 3 351 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 17 1 2 3 4 5 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 18 2 2 3 4 8 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 19 3 351 3 4 5 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 20 4 351 3 4 8 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 21 5 2 3 351 350 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 22 5 2 3 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 23 5 4 3 351 350 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 24 5 4 3 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 25 1 3 4 5 6 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 26 3 3 4 5 412 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 27 2 8 4 5 6 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 28 4 8 4 5 412 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 29 1 4 5 6 1 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 30 2 4 5 6 9 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 31 3 412 5 6 1 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 32 4 412 5 6 9 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 33 5 4 5 412 411 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 34 5 4 5 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 35 5 6 5 412 411 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 36 5 6 5 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 37 6 14 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 38 6 14 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 39 6 14 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 40 6 14 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 41 6 17 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 42 6 17 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 43 6 17 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 44 6 17 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 45 6 20 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 46 6 20 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 47 6 20 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 48 6 20 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 49 6 23 10 11 12 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 50 6 23 10 11 15 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 51 6 23 10 11 18 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 52 6 23 10 11 21 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 53 7 11 10 14 13 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 54 8 17 10 14 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 55 8 20 10 14 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 56 8 23 10 14 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 57 7 11 10 17 16 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 58 8 14 10 17 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 59 8 20 10 17 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 60 8 23 10 17 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 61 7 11 10 20 19 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 62 8 14 10 20 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 63 8 17 10 20 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 64 8 23 10 20 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 65 7 11 10 23 22 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 66 8 14 10 23 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 67 8 17 10 23 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 68 8 20 10 23 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 69 7 10 11 12 13 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 70 8 15 11 12 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 71 8 18 11 12 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 72 8 21 11 12 13 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 73 7 10 11 15 16 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 74 8 12 11 15 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 75 8 18 11 15 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 76 8 21 11 15 16 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 77 7 10 11 18 19 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 78 8 12 11 18 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 79 8 15 11 18 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 80 8 21 11 18 19 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 81 7 10 11 21 22 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 82 8 12 11 21 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 83 8 15 11 21 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 84 8 18 11 21 22 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 85 9 11 12 13 14 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 86 10 11 12 13 380 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 87 9 12 13 14 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 88 10 380 13 14 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 89 5 12 13 380 381 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 90 5 12 13 380 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 91 5 14 13 380 381 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 92 5 14 13 380 385 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 93 9 11 15 16 17 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 94 10 11 15 16 618 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 95 9 15 16 17 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 96 10 618 16 17 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 97 5 15 16 618 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 98 5 15 16 618 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 99 5 17 16 618 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 100 5 17 16 618 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 101 9 11 18 19 20 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 102 10 11 18 19 230 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 103 9 18 19 20 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 104 10 230 19 20 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 105 5 18 19 230 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 106 5 18 19 230 231 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 107 5 20 19 230 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 108 5 20 19 230 231 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 109 9 11 21 22 23 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 110 10 11 21 22 537 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 111 9 21 22 23 10 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 112 10 537 22 23 10 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 113 5 21 22 537 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 114 5 21 22 537 538 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 115 5 23 22 537 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 116 5 23 22 537 538 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 117 1 29 24 25 26 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 118 2 29 24 25 30 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 119 3 217 24 25 26 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 120 4 217 24 25 30 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 121 1 25 24 29 28 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 122 2 25 24 29 32 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 123 3 217 24 29 28 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 124 4 217 24 29 32 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 125 5 25 24 217 216 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 126 5 25 24 217 218 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 127 5 29 24 217 216 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 128 5 29 24 217 218 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 129 1 24 25 26 27 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 130 3 24 25 26 323 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 131 2 30 25 26 27 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 132 4 30 25 26 323 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 133 1 25 26 27 28 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 134 2 25 26 27 31 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 135 3 323 26 27 28 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 136 4 323 26 27 31 # 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('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 567 8 117 107 114 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 568 8 120 107 114 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 569 7 108 107 117 116 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 570 8 111 107 117 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 571 8 114 107 117 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 572 8 120 107 117 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 573 7 108 107 120 119 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 574 8 111 107 120 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 575 8 114 107 120 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 576 8 117 107 120 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 577 7 107 108 109 110 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 578 8 112 108 109 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 579 8 115 108 109 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 580 8 118 108 109 110 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 581 7 107 108 112 113 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 582 8 109 108 112 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 583 8 115 108 112 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 584 8 118 108 112 113 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 585 7 107 108 115 116 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 586 8 109 108 115 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 587 8 112 108 115 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 588 8 118 108 115 116 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 589 7 107 108 118 119 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 590 8 109 108 118 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 591 8 112 108 118 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 592 8 115 108 118 119 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 593 9 108 109 110 111 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 594 10 108 109 110 508 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 595 9 109 110 111 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 596 10 508 110 111 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 597 5 109 110 508 509 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 598 5 109 110 508 513 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 599 5 111 110 508 509 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 600 5 111 110 508 513 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 601 9 108 112 113 114 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 602 10 108 112 113 616 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 603 9 112 113 114 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 604 10 616 113 114 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 605 5 112 113 616 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 606 5 112 113 616 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 607 5 114 113 616 617 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 608 5 114 113 616 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 609 9 108 115 116 117 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 610 10 108 115 116 251 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 611 9 115 116 117 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 612 10 251 116 117 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 613 5 115 116 251 252 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 614 5 115 116 251 256 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 615 5 117 116 251 252 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 616 5 117 116 251 256 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 617 9 108 118 119 120 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 618 10 108 118 119 465 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 619 9 118 119 120 107 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 620 10 465 119 120 107 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 621 5 118 119 465 464 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 622 5 118 119 465 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 623 5 120 119 465 464 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 624 5 120 119 465 466 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 625 6 125 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 626 6 125 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 627 6 125 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 628 6 125 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 629 6 128 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 630 6 128 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 631 6 128 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 632 6 128 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 633 6 131 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 634 6 131 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 635 6 131 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 636 6 131 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 637 6 134 121 122 123 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 638 6 134 121 122 126 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 639 6 134 121 122 129 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 640 6 134 121 122 132 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 641 7 122 121 125 124 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 642 8 128 121 125 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 643 8 131 121 125 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 644 8 134 121 125 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 645 7 122 121 128 127 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 646 8 125 121 128 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 647 8 131 121 128 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 648 8 134 121 128 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 649 7 122 121 131 130 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 650 8 125 121 131 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 651 8 128 121 131 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 652 8 134 121 131 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 653 7 122 121 134 133 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 654 8 125 121 134 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 655 8 128 121 134 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 656 8 131 121 134 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 657 7 121 122 123 124 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 658 8 126 122 123 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 659 8 129 122 123 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 660 8 132 122 123 124 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 661 7 121 122 126 127 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 662 8 123 122 126 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 663 8 129 122 126 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 664 8 132 122 126 127 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 665 7 121 122 129 130 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 666 8 123 122 129 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 667 8 126 122 129 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 668 8 132 122 129 130 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 669 7 121 122 132 133 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 670 8 123 122 132 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 671 8 126 122 132 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 672 8 129 122 132 133 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 673 9 122 123 124 125 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 674 10 122 123 124 510 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 675 9 123 124 125 121 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 676 10 510 124 125 121 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 677 5 123 124 510 509 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 678 5 123 124 510 511 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 679 5 125 124 510 509 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 680 5 125 124 510 511 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 681 9 122 126 127 128 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 682 10 122 126 127 544 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 683 9 126 127 128 121 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 684 10 544 127 128 121 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 685 5 126 127 544 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 686 5 126 127 544 549 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 687 5 128 127 544 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 688 5 128 127 544 549 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 689 9 122 129 130 131 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 690 10 122 129 130 355 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 691 9 129 130 131 121 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 692 10 355 130 131 121 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 693 5 129 130 355 354 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 694 5 129 130 355 356 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 695 5 131 130 355 354 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 696 5 131 130 355 356 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 697 9 122 132 133 134 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 698 10 122 132 133 449 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 699 9 132 133 134 121 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 700 10 449 133 134 121 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 701 5 132 133 449 448 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 702 5 132 133 449 450 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 703 5 134 133 449 448 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 704 5 134 133 449 450 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 705 6 139 135 136 137 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 706 6 139 135 136 140 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 707 6 139 135 136 143 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 708 6 139 135 136 146 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 709 6 142 135 136 137 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 710 6 142 135 136 140 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 711 6 142 135 136 143 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 712 6 142 135 136 146 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 713 6 145 135 136 137 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 714 6 145 135 136 140 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 715 6 145 135 136 143 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 716 6 145 135 136 146 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 717 6 148 135 136 137 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 718 6 148 135 136 140 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 719 6 148 135 136 143 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 720 6 148 135 136 146 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 721 7 136 135 139 138 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 722 8 142 135 139 138 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 723 8 145 135 139 138 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 724 8 148 135 139 138 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 725 7 136 135 142 141 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 726 8 139 135 142 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 727 8 145 135 142 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 728 8 148 135 142 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 729 7 136 135 145 144 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 730 8 139 135 145 144 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 731 8 142 135 145 144 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 732 8 148 135 145 144 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 733 7 136 135 148 147 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 734 8 139 135 148 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 735 8 142 135 148 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 736 8 145 135 148 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 737 7 135 136 137 138 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 738 8 140 136 137 138 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 739 8 143 136 137 138 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 740 8 146 136 137 138 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 741 7 135 136 140 141 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 742 8 137 136 140 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 743 8 143 136 140 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 744 8 146 136 140 141 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 745 7 135 136 143 144 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 746 8 137 136 143 144 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 747 8 140 136 143 144 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 748 8 146 136 143 144 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 749 7 135 136 146 147 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 750 8 137 136 146 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 751 8 140 136 146 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 752 8 143 136 146 147 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 753 9 136 137 138 139 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 754 10 136 137 138 456 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 755 9 137 138 139 135 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 756 10 456 138 139 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 757 5 137 138 456 455 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 758 5 137 138 456 457 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 759 5 139 138 456 455 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 760 5 139 138 456 457 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 761 9 136 140 141 142 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 762 10 136 140 141 228 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 763 9 140 141 142 135 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 764 10 228 141 142 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 765 5 140 141 228 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 766 5 140 141 228 233 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 767 5 142 141 228 229 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 768 5 142 141 228 233 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 769 9 136 143 144 145 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 770 10 136 143 144 593 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 771 9 143 144 145 135 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 772 10 593 144 145 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 773 5 143 144 593 592 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 774 5 143 144 593 594 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 775 5 145 144 593 592 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 776 5 145 144 593 594 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 777 9 136 146 147 148 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 778 10 136 146 147 483 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 779 9 146 147 148 135 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 780 10 483 147 148 135 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 781 5 146 147 483 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 782 5 146 147 483 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 783 5 148 147 483 482 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 784 5 148 147 483 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 785 6 153 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 786 6 153 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 787 6 153 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 788 6 153 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 789 6 156 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 790 6 156 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 791 6 156 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 792 6 156 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 793 6 159 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 794 6 159 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 795 6 159 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 796 6 159 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 797 6 162 149 150 151 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 798 6 162 149 150 154 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 799 6 162 149 150 157 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 800 6 162 149 150 160 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 801 7 150 149 153 152 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 802 8 156 149 153 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 803 8 159 149 153 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 804 8 162 149 153 152 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 805 7 150 149 156 155 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 806 8 153 149 156 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 807 8 159 149 156 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 808 8 162 149 156 155 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 809 7 150 149 159 158 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 810 8 153 149 159 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 811 8 156 149 159 158 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 812 8 162 149 159 158 # 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('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 833 9 150 151 152 153 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 834 10 150 151 152 454 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 835 9 151 152 153 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 836 10 454 152 153 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 837 5 151 152 454 455 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 838 5 151 152 454 459 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 839 5 153 152 454 455 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 840 5 153 152 454 459 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 841 9 150 154 155 156 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 842 10 150 154 155 366 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 843 9 154 155 156 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 844 10 366 155 156 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 845 5 154 155 366 365 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 846 5 154 155 366 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 847 5 156 155 366 365 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 848 5 156 155 366 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 849 9 150 157 158 159 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 850 10 150 157 158 530 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 851 9 157 158 159 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 852 10 530 158 159 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 853 5 157 158 530 529 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 854 5 157 158 530 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 855 5 159 158 530 529 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 856 5 159 158 530 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 857 9 150 160 161 162 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 858 10 150 160 161 490 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 859 9 160 161 162 149 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 860 10 490 161 162 149 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 861 5 160 161 490 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 862 5 160 161 490 495 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 863 5 162 161 490 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 864 5 162 161 490 495 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 865 6 167 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 866 6 167 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 867 6 167 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 868 6 167 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 869 6 170 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 870 6 170 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 871 6 170 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 872 6 170 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 873 6 173 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 874 6 173 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 875 6 173 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 876 6 173 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 877 6 176 163 164 165 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 878 6 176 163 164 168 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 879 6 176 163 164 171 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 880 6 176 163 164 174 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 881 7 164 163 167 166 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 882 8 170 163 167 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 883 8 173 163 167 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 884 8 176 163 167 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 885 7 164 163 170 169 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 886 8 167 163 170 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 887 8 173 163 170 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 888 8 176 163 170 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 889 7 164 163 173 172 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 890 8 167 163 173 172 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 891 8 170 163 173 172 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 892 8 176 163 173 172 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 893 7 164 163 176 175 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 894 8 167 163 176 175 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 895 8 170 163 176 175 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 896 8 173 163 176 175 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 897 7 163 164 165 166 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 898 8 168 164 165 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 899 8 171 164 165 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 900 8 174 164 165 166 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 901 7 163 164 168 169 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 902 8 165 164 168 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 903 8 171 164 168 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 904 8 174 164 168 169 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 905 7 163 164 171 172 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 906 8 165 164 171 172 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 907 8 168 164 171 172 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 908 8 174 164 171 172 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 909 7 163 164 174 175 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 910 8 165 164 174 175 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 911 8 168 164 174 175 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 912 8 171 164 174 175 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 913 9 164 165 166 167 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 914 10 164 165 166 494 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 915 9 165 166 167 163 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 916 10 494 166 167 163 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 917 5 165 166 494 493 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 918 5 165 166 494 495 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 919 5 167 166 494 493 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 920 5 167 166 494 495 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 921 9 164 168 169 170 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 922 10 164 168 169 611 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 923 9 168 169 170 163 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 924 10 611 169 170 163 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 925 5 168 169 611 610 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 926 5 168 169 611 612 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 927 5 170 169 611 610 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 928 5 170 169 611 612 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 929 9 164 171 172 173 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 930 10 164 171 172 276 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 931 9 171 172 173 163 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 932 10 276 172 173 163 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 933 5 171 172 276 275 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 934 5 171 172 276 277 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 935 5 173 172 276 275 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 936 5 173 172 276 277 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 937 9 164 174 175 176 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 938 10 164 174 175 476 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 939 9 174 175 176 163 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 940 10 476 175 176 163 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 941 5 174 175 476 475 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 942 5 174 175 476 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 943 5 176 175 476 475 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 944 5 176 175 476 477 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 945 6 181 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 946 6 181 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 947 6 181 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 948 6 181 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 949 6 184 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 950 6 184 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 951 6 184 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 952 6 184 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 953 6 187 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 954 6 187 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 955 6 187 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 956 6 187 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 957 6 190 177 178 179 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 958 6 190 177 178 182 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 959 6 190 177 178 185 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 960 6 190 177 178 188 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 961 7 178 177 181 180 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 962 8 184 177 181 180 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 963 8 187 177 181 180 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 964 8 190 177 181 180 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 965 7 178 177 184 183 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 966 8 181 177 184 183 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 967 8 187 177 184 183 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 968 8 190 177 184 183 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 969 7 178 177 187 186 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 970 8 181 177 187 186 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 971 8 184 177 187 186 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 972 8 190 177 187 186 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 973 7 178 177 190 189 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 974 8 181 177 190 189 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 975 8 184 177 190 189 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 976 8 187 177 190 189 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 977 7 177 178 179 180 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 978 8 182 178 179 180 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 979 8 185 178 179 180 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 980 8 188 178 179 180 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 981 7 177 178 182 183 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 982 8 179 178 182 183 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 983 8 185 178 182 183 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 984 8 188 178 182 183 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 985 7 177 178 185 186 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 986 8 179 178 185 186 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 987 8 182 178 185 186 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 988 8 188 178 185 186 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 989 7 177 178 188 189 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 990 8 179 178 188 189 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 991 8 182 178 188 189 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 992 8 185 178 188 189 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 993 9 178 179 180 181 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 994 10 178 179 180 517 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 995 9 179 180 181 177 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 996 10 517 180 181 177 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 997 5 179 180 517 518 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 998 5 179 180 517 522 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 999 5 181 180 517 518 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1000 5 181 180 517 522 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1001 9 178 182 183 184 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1002 10 178 182 183 485 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1003 9 182 183 184 177 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1004 10 485 183 184 177 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1005 5 182 183 485 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1006 5 182 183 485 486 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1007 5 184 183 485 484 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1008 5 184 183 485 486 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1009 9 178 185 186 187 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1010 10 178 185 186 474 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1011 9 185 186 187 177 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1012 10 474 186 187 177 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1013 5 185 186 474 473 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1014 5 185 186 474 475 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1015 5 187 186 474 473 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1016 5 187 186 474 475 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1017 9 178 188 189 190 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1018 10 178 188 189 382 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1019 9 188 189 190 177 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1020 10 382 189 190 177 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1021 5 188 189 382 381 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1022 5 188 189 382 383 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1023 5 190 189 382 381 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1024 5 190 189 382 383 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1025 6 195 191 192 193 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1026 6 195 191 192 196 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1027 6 195 191 192 199 # 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('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1484 8 294 284 288 289 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1485 7 283 284 291 292 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1486 8 285 284 291 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1487 8 288 284 291 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1488 8 294 284 291 292 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1489 7 283 284 294 295 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1490 8 285 284 294 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1491 8 288 284 294 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1492 8 291 284 294 295 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1493 9 284 285 286 287 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1494 10 284 285 286 49 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1495 9 285 286 287 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1496 10 49 286 287 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1497 9 284 288 289 290 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1498 10 284 288 289 492 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1499 9 288 289 290 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1500 10 492 289 290 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1501 5 288 289 492 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1502 5 288 289 492 493 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1503 5 290 289 492 491 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1504 5 290 289 492 493 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1505 9 284 291 292 293 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1506 10 284 291 292 447 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1507 9 291 292 293 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1508 10 447 292 293 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1509 5 291 292 447 446 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1510 5 291 292 447 448 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1511 5 293 292 447 446 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1512 5 293 292 447 448 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1513 9 284 294 295 296 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1514 10 284 294 295 555 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1515 9 294 295 296 283 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1516 10 555 295 296 283 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1517 5 294 295 555 554 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1518 5 294 295 555 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1519 5 296 295 555 554 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1520 5 296 295 555 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1521 6 301 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1522 6 301 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1523 6 301 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1524 6 301 297 298 308 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1525 6 304 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1526 6 304 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1527 6 304 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1528 6 304 297 298 308 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1529 6 307 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1530 6 307 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1531 6 307 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1532 6 307 297 298 308 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1533 6 310 297 298 299 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1534 6 310 297 298 302 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1535 6 310 297 298 305 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1536 6 310 297 298 308 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1537 7 298 297 301 300 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1538 8 304 297 301 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1539 8 307 297 301 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1540 8 310 297 301 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1541 7 298 297 304 303 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1542 8 301 297 304 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1543 8 307 297 304 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1544 8 310 297 304 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1545 7 298 297 307 306 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1546 8 301 297 307 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1547 8 304 297 307 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1548 8 310 297 307 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1549 7 298 297 310 309 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1550 8 301 297 310 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1551 8 304 297 310 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1552 8 307 297 310 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1553 7 297 298 299 300 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1554 8 302 298 299 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1555 8 305 298 299 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1556 8 308 298 299 300 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1557 7 297 298 302 303 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1558 8 299 298 302 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1559 8 305 298 302 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1560 8 308 298 302 303 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1561 7 297 298 305 306 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1562 8 299 298 305 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1563 8 302 298 305 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1564 8 308 298 305 306 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1565 7 297 298 308 309 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1566 8 299 298 308 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1567 8 302 298 308 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1568 8 305 298 308 309 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1569 9 298 299 300 301 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1570 10 298 299 300 546 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1571 9 299 300 301 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1572 10 546 300 301 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1573 5 299 300 546 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1574 5 299 300 546 547 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1575 5 301 300 546 545 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1576 5 301 300 546 547 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1577 9 298 302 303 304 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1578 10 298 302 303 582 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1579 9 302 303 304 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1580 10 582 303 304 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1581 5 302 303 582 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1582 5 302 303 582 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1583 5 304 303 582 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1584 5 304 303 582 583 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1585 9 298 305 306 307 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1586 10 298 305 306 47 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1587 9 305 306 307 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1588 10 47 306 307 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1589 9 298 308 309 310 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1590 10 298 308 309 371 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1591 9 308 309 310 297 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1592 10 371 309 310 297 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1593 5 308 309 371 372 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1594 5 308 309 371 376 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1595 5 310 309 371 372 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1596 5 310 309 371 376 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1597 6 315 311 312 313 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1598 6 315 311 312 316 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1599 6 315 311 312 319 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1600 6 315 311 312 322 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1601 6 318 311 312 313 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1602 6 318 311 312 316 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1603 6 318 311 312 319 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1604 6 318 311 312 322 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1605 6 321 311 312 313 # 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('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1626 8 315 311 324 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1627 8 318 311 324 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1628 8 321 311 324 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1629 7 311 312 313 314 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1630 8 316 312 313 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1631 8 319 312 313 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1632 8 322 312 313 314 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1633 7 311 312 316 317 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1634 8 313 312 316 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1635 8 319 312 316 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1636 8 322 312 316 317 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1637 7 311 312 319 320 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1638 8 313 312 319 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1639 8 316 312 319 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1640 8 322 312 319 320 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1641 7 311 312 322 323 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1642 8 313 312 322 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1643 8 316 312 322 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1644 8 319 312 322 323 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1645 9 312 313 314 315 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1646 10 312 313 314 557 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1647 9 313 314 315 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1648 10 557 314 315 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1649 5 313 314 557 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1650 5 313 314 557 558 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1651 5 315 314 557 556 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1652 5 315 314 557 558 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1653 9 312 316 317 318 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1654 10 312 316 317 519 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1655 9 316 317 318 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1656 10 519 317 318 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1657 5 316 317 519 518 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1658 5 316 317 519 520 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1659 5 318 317 519 518 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1660 5 318 317 519 520 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1661 9 312 319 320 321 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1662 10 312 319 320 362 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1663 9 319 320 321 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1664 10 362 320 321 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1665 5 319 320 362 363 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1666 5 319 320 362 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1667 5 321 320 362 363 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1668 5 321 320 362 367 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1669 9 312 322 323 324 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1670 10 312 322 323 26 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1671 9 322 323 324 311 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1672 10 26 323 324 311 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1673 6 329 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1674 6 329 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1675 6 329 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1676 6 329 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1677 6 332 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1678 6 332 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1679 6 332 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1680 6 332 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1681 6 335 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1682 6 335 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1683 6 335 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1684 6 335 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1685 6 338 325 326 327 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1686 6 338 325 326 330 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1687 6 338 325 326 333 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1688 6 338 325 326 336 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1689 7 326 325 329 328 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1690 8 332 325 329 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1691 8 335 325 329 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1692 8 338 325 329 328 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1693 7 326 325 332 331 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1694 8 329 325 332 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1695 8 335 325 332 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1696 8 338 325 332 331 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1697 7 326 325 335 334 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1698 8 329 325 335 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1699 8 332 325 335 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1700 8 338 325 335 334 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1701 7 326 325 338 337 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1702 8 329 325 338 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1703 8 332 325 338 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1704 8 335 325 338 337 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1705 7 325 326 327 328 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1706 8 330 326 327 328 # 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1737 5 333 334 526 527 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1738 5 333 334 526 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1739 5 335 334 526 527 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1740 5 335 334 526 531 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1741 9 326 336 337 338 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1742 10 326 336 337 571 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1743 9 336 337 338 325 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1744 10 571 337 338 325 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1745 5 336 337 571 572 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1746 5 336 337 571 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1747 5 338 337 571 572 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1748 5 338 337 571 576 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1749 6 343 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1750 6 343 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1751 6 343 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1752 6 343 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1753 6 346 339 340 341 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1754 6 346 339 340 344 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1755 6 346 339 340 347 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1756 6 346 339 340 350 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1757 6 349 339 340 341 # 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('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1798 10 340 341 342 564 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1799 9 341 342 343 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1800 10 564 342 343 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1801 5 341 342 564 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1802 5 341 342 564 565 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1803 5 343 342 564 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1804 5 343 342 564 565 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1805 9 340 344 345 346 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1806 10 340 344 345 535 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1807 9 344 345 346 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1808 10 535 345 346 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1809 5 344 345 535 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1810 5 344 345 535 540 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1811 5 346 345 535 536 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1812 5 346 345 535 540 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1813 9 340 347 348 349 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1814 10 340 347 348 353 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1815 9 347 348 349 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1816 10 353 348 349 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1817 5 347 348 353 354 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1818 5 347 348 353 358 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1819 5 349 348 353 354 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1820 5 349 348 353 358 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1821 9 340 350 351 352 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1822 10 340 350 351 3 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1823 9 350 351 352 339 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1824 10 3 351 352 339 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1825 1 358 353 354 355 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1826 2 358 353 354 359 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1827 3 348 353 354 355 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1828 4 348 353 354 359 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1829 1 354 353 358 357 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1830 2 354 353 358 361 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1831 3 348 353 358 357 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1832 4 348 353 358 361 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1833 1 353 354 355 356 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1834 3 353 354 355 130 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1835 2 359 354 355 356 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1836 4 359 354 355 130 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1837 1 354 355 356 357 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1838 2 354 355 356 360 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1839 3 130 355 356 357 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1840 4 130 355 356 360 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1841 1 355 356 357 358 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1842 3 355 356 357 88 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1843 2 360 356 357 358 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1844 4 360 356 357 88 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1845 1 356 357 358 353 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1846 2 356 357 358 361 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1847 3 88 357 358 353 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1848 4 88 357 358 361 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1849 1 367 362 363 364 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1850 2 367 362 363 368 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1851 3 320 362 363 364 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1852 4 320 362 363 368 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1853 1 363 362 367 366 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1854 2 363 362 367 370 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1855 3 320 362 367 366 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1856 4 320 362 367 370 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1857 1 362 363 364 365 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1858 3 362 363 364 65 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1859 2 368 363 364 365 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1860 4 368 363 364 65 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1861 1 363 364 365 366 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1862 2 363 364 365 369 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1863 3 65 364 365 366 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1864 4 65 364 365 369 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1865 1 364 365 366 367 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1866 3 364 365 366 155 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1867 2 369 365 366 367 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1868 4 369 365 366 155 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1869 1 365 366 367 362 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1870 2 365 366 367 370 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1871 3 155 366 367 362 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1872 4 155 366 367 370 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1873 1 376 371 372 373 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1874 2 376 371 372 377 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1875 3 309 371 372 373 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1876 4 309 371 372 377 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1877 1 372 371 376 375 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1878 2 372 371 376 379 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1879 3 309 371 376 375 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1880 4 309 371 376 379 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1881 1 371 372 373 374 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1882 3 371 372 373 45 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1883 2 377 372 373 374 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1884 4 377 372 373 45 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1885 1 372 373 374 375 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1886 2 372 373 374 378 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1887 3 45 373 374 375 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1888 4 45 373 374 378 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1889 1 373 374 375 376 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1890 3 373 374 375 102 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1891 2 378 374 375 376 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1892 4 378 374 375 102 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1893 1 374 375 376 371 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1894 2 374 375 376 379 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1895 3 102 375 376 371 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1896 4 102 375 376 379 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1897 1 385 380 381 382 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1898 2 385 380 381 386 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1899 3 13 380 381 382 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1900 4 13 380 381 386 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1901 1 381 380 385 384 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1902 2 381 380 385 388 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1903 3 13 380 385 384 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1904 4 13 380 385 388 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1905 1 380 381 382 383 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1906 3 380 381 382 189 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1907 2 386 381 382 383 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1908 4 386 381 382 189 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1909 1 381 382 383 384 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1910 2 381 382 383 387 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1911 3 189 382 383 384 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1912 4 189 382 383 387 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1913 1 382 383 384 385 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1914 3 382 383 384 331 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1915 2 387 383 384 385 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1916 4 387 383 384 331 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1917 1 383 384 385 380 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 1918 2 383 384 385 388 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 1919 3 331 384 385 380 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1920 4 331 384 385 388 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 1921 6 393 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1922 6 393 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1923 6 393 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1924 6 393 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1925 6 396 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1926 6 396 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1927 6 396 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1928 6 396 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1929 6 399 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1930 6 399 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1931 6 399 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1932 6 399 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1933 6 402 389 390 391 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1934 6 402 389 390 394 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1935 6 402 389 390 397 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1936 6 402 389 390 400 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1937 7 390 389 393 392 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1938 8 396 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1939 8 399 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1940 8 402 389 393 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1941 7 390 389 396 395 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1942 8 393 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1943 8 399 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1944 8 402 389 396 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1945 7 390 389 399 398 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1946 8 393 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1947 8 396 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1948 8 402 389 399 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1949 7 390 389 402 401 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1950 8 393 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1951 8 396 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1952 8 399 389 402 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1953 7 389 390 391 392 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1954 8 394 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1955 8 397 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1956 8 400 390 391 392 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1957 7 389 390 394 395 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1958 8 391 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1959 8 397 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1960 8 400 390 394 395 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1961 7 389 390 397 398 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1962 8 391 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1963 8 394 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1964 8 400 390 397 398 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1965 7 389 390 400 401 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1966 8 391 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1967 8 394 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1968 8 397 390 400 401 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 1969 9 390 391 392 393 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1970 10 390 391 392 253 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1971 9 391 392 393 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1972 10 253 392 393 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1973 9 390 394 395 396 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1974 10 390 394 395 51 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1975 9 394 395 396 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1976 10 51 395 396 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1977 9 390 397 398 399 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1978 10 390 397 398 562 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1979 9 397 398 399 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1980 10 562 398 399 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1981 5 397 398 562 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1982 5 397 398 562 567 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1983 5 399 398 562 563 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1984 5 399 398 562 567 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1985 9 390 400 401 402 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1986 10 390 400 401 602 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1987 9 400 401 402 389 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1988 10 602 401 402 389 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 1989 5 400 401 602 601 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1990 5 400 401 602 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1991 5 402 401 602 601 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1992 5 402 401 602 603 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 1993 6 407 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1994 6 407 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1995 6 407 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1996 6 407 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1997 6 410 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1998 6 410 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 1999 6 410 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2000 6 410 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2001 6 413 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2002 6 413 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2003 6 413 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2004 6 413 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2005 6 416 403 404 405 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2006 6 416 403 404 408 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2007 6 416 403 404 411 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2008 6 416 403 404 414 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2009 7 404 403 407 406 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2010 8 410 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2011 8 413 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2012 8 416 403 407 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2013 7 404 403 410 409 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2014 8 407 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2015 8 413 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2016 8 416 403 410 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2017 7 404 403 413 412 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2018 8 407 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2019 8 410 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2020 8 416 403 413 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2021 7 404 403 416 415 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2022 8 407 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2023 8 410 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2024 8 413 403 416 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2025 7 403 404 405 406 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2026 8 408 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2027 8 411 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2028 8 414 404 405 406 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2029 7 403 404 408 409 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2030 8 405 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2031 8 411 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2032 8 414 404 408 409 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2033 7 403 404 411 412 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2034 8 405 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2035 8 408 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2036 8 414 404 411 412 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2037 7 403 404 414 415 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2038 8 405 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2039 8 408 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2040 8 411 404 414 415 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2041 9 404 405 406 407 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2042 10 404 405 406 620 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2043 9 405 406 407 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2044 10 620 406 407 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2045 5 405 406 620 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2046 5 405 406 620 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2047 5 407 406 620 619 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2048 5 407 406 620 621 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2049 9 404 408 409 410 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2050 10 404 408 409 580 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2051 9 408 409 410 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2052 10 580 409 410 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2053 5 408 409 580 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2054 5 408 409 580 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2055 5 410 409 580 581 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2056 5 410 409 580 585 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2057 9 404 411 412 413 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2058 10 404 411 412 5 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2059 9 411 412 413 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2060 10 5 412 413 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2061 9 404 414 415 416 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2062 10 404 414 415 209 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2063 9 414 415 416 403 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2064 10 209 415 416 403 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2065 6 421 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2066 6 421 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2067 6 421 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2068 6 421 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2069 6 424 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2070 6 424 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2071 6 424 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2072 6 424 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2073 6 427 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2074 6 427 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2075 6 427 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2076 6 427 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2077 6 430 417 418 419 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2078 6 430 417 418 422 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2079 6 430 417 418 425 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2080 6 430 417 418 428 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2081 7 418 417 421 420 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2082 8 424 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2083 8 427 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2084 8 430 417 421 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2085 7 418 417 424 423 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2086 8 421 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2087 8 427 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2088 8 430 417 424 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2089 7 418 417 427 426 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2090 8 421 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2091 8 424 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2092 8 430 417 427 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2093 7 418 417 430 429 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2094 8 421 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2095 8 424 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2096 8 427 417 430 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2097 7 417 418 419 420 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2098 8 422 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2099 8 425 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2100 8 428 418 419 420 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2101 7 417 418 422 423 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2102 8 419 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2103 8 425 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2104 8 428 418 422 423 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2105 7 417 418 425 426 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2106 8 419 418 425 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2107 8 422 418 425 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2108 8 428 418 425 426 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2109 7 417 418 428 429 # ('cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2110 8 419 418 428 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2111 8 422 418 428 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2112 8 425 418 428 429 # ('cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW',) + 2113 9 418 419 420 421 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2114 10 418 419 420 573 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2115 9 419 420 421 417 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2116 10 573 420 421 417 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2117 5 419 420 573 572 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2118 5 419 420 573 574 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2119 5 421 420 573 572 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2120 5 421 420 573 574 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2121 9 418 422 423 424 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2122 10 418 422 423 607 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2123 9 422 423 424 417 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2124 10 607 423 424 417 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2125 5 422 423 607 608 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2126 5 422 423 607 612 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2127 5 424 423 607 608 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2128 5 424 423 607 612 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW',) + 2129 9 418 425 426 427 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2130 10 418 425 426 232 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2131 9 425 426 427 417 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2132 10 232 426 427 417 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2133 9 418 428 429 430 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2134 10 418 428 429 28 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2135 9 428 429 430 417 # ('cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2136 10 28 429 430 417 # ('cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW',) + 2137 6 435 431 432 433 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2138 6 435 431 432 436 # ('cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW',) + 2139 6 435 431 432 439 # 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('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2255 3 263 458 459 454 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2256 4 263 458 459 462 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2257 1 468 463 464 465 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2258 2 468 463 464 469 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2259 3 105 463 464 465 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2260 4 105 463 464 469 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2261 1 464 463 468 467 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2262 2 464 463 468 471 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2263 3 105 463 468 467 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2264 4 105 463 468 471 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2265 1 463 464 465 466 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2266 3 463 464 465 119 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2267 2 469 464 465 466 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2268 4 469 464 465 119 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2269 1 464 465 466 467 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2270 2 464 465 466 470 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2271 3 119 465 466 467 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2272 4 119 465 466 470 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2273 1 465 466 467 468 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2274 3 465 466 467 246 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2275 2 470 466 467 468 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2276 4 470 466 467 246 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2277 1 466 467 468 463 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2278 2 466 467 468 471 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2279 3 246 467 468 463 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2280 4 246 467 468 471 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2281 1 477 472 473 474 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2282 2 477 472 473 478 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2283 3 223 472 473 474 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2284 4 223 472 473 478 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2285 1 473 472 477 476 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2286 2 473 472 477 480 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2287 3 223 472 477 476 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2288 4 223 472 477 480 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2289 1 472 473 474 475 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2290 3 472 473 474 186 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2291 2 478 473 474 475 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2292 4 478 473 474 186 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2293 1 473 474 475 476 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2294 2 473 474 475 479 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2295 3 186 474 475 476 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2296 4 186 474 475 479 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2297 1 474 475 476 477 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2298 3 474 475 476 175 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2299 2 479 475 476 477 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2300 4 479 475 476 175 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2301 1 475 476 477 472 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2302 2 475 476 477 480 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2303 3 175 476 477 472 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2304 4 175 476 477 480 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2305 1 486 481 482 483 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2306 2 486 481 482 487 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2307 3 243 481 482 483 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2308 4 243 481 482 487 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2309 1 482 481 486 485 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2310 2 482 481 486 489 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2311 3 243 481 486 485 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2312 4 243 481 486 489 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2313 1 481 482 483 484 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2314 3 481 482 483 147 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2315 2 487 482 483 484 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2316 4 487 482 483 147 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2317 1 482 483 484 485 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2318 2 482 483 484 488 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2319 3 147 483 484 485 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2320 4 147 483 484 488 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2321 1 483 484 485 486 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2322 3 483 484 485 183 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2323 2 488 484 485 486 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2324 4 488 484 485 183 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2325 1 484 485 486 481 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2326 2 484 485 486 489 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2327 3 183 485 486 481 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2328 4 183 485 486 489 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2329 1 495 490 491 492 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2330 2 495 490 491 496 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2331 3 161 490 491 492 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2332 4 161 490 491 496 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2333 1 491 490 495 494 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2334 2 491 490 495 498 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2335 3 161 490 495 494 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2336 4 161 490 495 498 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2337 1 490 491 492 493 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2338 3 490 491 492 289 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2339 2 496 491 492 493 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2340 4 496 491 492 289 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2341 1 491 492 493 494 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2342 2 491 492 493 497 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2343 3 289 492 493 494 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2344 4 289 492 493 497 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2345 1 492 493 494 495 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2346 3 492 493 494 166 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2347 2 497 493 494 495 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2348 4 497 493 494 166 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2349 1 493 494 495 490 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2350 2 493 494 495 498 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2351 3 166 494 495 490 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2352 4 166 494 495 498 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2353 1 504 499 500 501 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2354 2 504 499 500 505 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2355 3 96 499 500 501 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2356 4 96 499 500 505 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2357 1 500 499 504 503 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2358 2 500 499 504 507 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2359 3 96 499 504 503 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2360 4 96 499 504 507 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2361 1 499 500 501 502 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2362 3 499 500 501 220 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2363 2 505 500 501 502 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2364 4 505 500 501 220 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2365 1 500 501 502 503 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2366 2 500 501 502 506 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2367 3 220 501 502 503 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2368 4 220 501 502 506 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2369 1 501 502 503 504 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2370 3 501 502 503 203 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2371 2 506 502 503 504 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2372 4 506 502 503 203 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2373 1 502 503 504 499 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2374 2 502 503 504 507 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2375 3 203 503 504 499 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2376 4 203 503 504 507 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2377 1 513 508 509 510 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2378 2 513 508 509 514 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2379 3 110 508 509 510 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2380 4 110 508 509 514 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2381 1 509 508 513 512 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2382 2 509 508 513 516 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2383 3 110 508 513 512 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2384 4 110 508 513 516 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2385 1 508 509 510 511 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2386 3 508 509 510 124 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2387 2 514 509 510 511 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2388 4 514 509 510 124 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2389 1 509 510 511 512 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2390 2 509 510 511 515 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2391 3 124 510 511 512 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2392 4 124 510 511 515 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2393 1 510 511 512 513 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2394 3 510 511 512 272 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2395 2 515 511 512 513 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2396 4 515 511 512 272 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2397 1 511 512 513 508 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2398 2 511 512 513 516 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2399 3 272 512 513 508 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2400 4 272 512 513 516 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2401 1 522 517 518 519 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2402 2 522 517 518 523 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2403 3 180 517 518 519 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2404 4 180 517 518 523 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2405 1 518 517 522 521 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2406 2 518 517 522 525 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2407 3 180 517 522 521 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2408 4 180 517 522 525 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2409 1 517 518 519 520 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2410 3 517 518 519 317 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2411 2 523 518 519 520 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2412 4 523 518 519 317 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2413 1 518 519 520 521 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2414 2 518 519 520 524 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2415 3 317 519 520 521 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2416 4 317 519 520 524 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2417 1 519 520 521 522 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2418 3 519 520 521 36 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2419 2 524 520 521 522 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2420 4 524 520 521 36 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2421 1 520 521 522 517 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2422 2 520 521 522 525 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2423 3 36 521 522 517 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2424 4 36 521 522 525 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2425 1 531 526 527 528 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2426 2 531 526 527 532 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2427 3 334 526 527 528 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2428 4 334 526 527 532 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2429 1 527 526 531 530 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2430 2 527 526 531 534 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2431 3 334 526 531 530 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2432 4 334 526 531 534 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2433 1 526 527 528 529 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2434 3 526 527 528 85 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2435 2 532 527 528 529 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2436 4 532 527 528 85 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2437 1 527 528 529 530 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2438 2 527 528 529 533 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2439 3 85 528 529 530 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2440 4 85 528 529 533 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2441 1 528 529 530 531 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2442 3 528 529 530 158 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2443 2 533 529 530 531 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2444 4 533 529 530 158 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2445 1 529 530 531 526 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2446 2 529 530 531 534 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2447 3 158 530 531 526 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2448 4 158 530 531 534 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2449 1 540 535 536 537 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2450 2 540 535 536 541 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2451 3 345 535 536 537 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2452 4 345 535 536 541 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2453 1 536 535 540 539 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2454 2 536 535 540 543 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2455 3 345 535 540 539 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2456 4 345 535 540 543 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2457 1 535 536 537 538 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2458 3 535 536 537 22 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2459 2 541 536 537 538 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2460 4 541 536 537 22 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2461 1 536 537 538 539 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2462 2 536 537 538 542 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2463 3 22 537 538 539 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2464 4 22 537 538 542 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2465 1 537 538 539 540 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2466 3 537 538 539 99 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2467 2 542 538 539 540 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2468 4 542 538 539 99 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2469 1 538 539 540 535 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2470 2 538 539 540 543 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2471 3 99 539 540 535 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2472 4 99 539 540 543 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2473 1 549 544 545 546 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2474 2 549 544 545 550 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2475 3 127 544 545 546 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2476 4 127 544 545 550 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2477 1 545 544 549 548 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2478 2 545 544 549 552 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2479 3 127 544 549 548 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2480 4 127 544 549 552 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2481 1 544 545 546 547 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2482 3 544 545 546 300 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2483 2 550 545 546 547 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2484 4 550 545 546 300 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2485 1 545 546 547 548 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2486 2 545 546 547 551 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2487 3 300 546 547 548 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2488 4 300 546 547 551 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2489 1 546 547 548 549 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2490 3 546 547 548 62 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2491 2 551 547 548 549 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2492 4 551 547 548 62 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2493 1 547 548 549 544 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2494 2 547 548 549 552 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2495 3 62 548 549 544 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2496 4 62 548 549 552 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2497 1 558 553 554 555 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2498 2 558 553 554 559 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2499 3 440 553 554 555 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2500 4 440 553 554 559 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2501 1 554 553 558 557 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2502 2 554 553 558 561 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2503 3 440 553 558 557 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2504 4 440 553 558 561 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2505 1 553 554 555 556 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2506 3 553 554 555 295 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2507 2 559 554 555 556 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2508 4 559 554 555 295 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2509 1 554 555 556 557 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2510 2 554 555 556 560 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2511 3 295 555 556 557 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2512 4 295 555 556 560 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2513 1 555 556 557 558 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2514 3 555 556 557 314 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2515 2 560 556 557 558 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2516 4 560 556 557 314 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2517 1 556 557 558 553 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2518 2 556 557 558 561 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2519 3 314 557 558 553 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2520 4 314 557 558 561 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2521 1 567 562 563 564 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2522 2 567 562 563 568 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2523 3 398 562 563 564 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2524 4 398 562 563 568 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2525 1 563 562 567 566 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2526 2 563 562 567 570 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2527 3 398 562 567 566 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2528 4 398 562 567 570 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2529 1 562 563 564 565 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2530 3 562 563 564 342 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2531 2 568 563 564 565 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2532 4 568 563 564 342 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2533 1 563 564 565 566 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2534 2 563 564 565 569 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2535 3 342 564 565 566 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2536 4 342 564 565 569 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2537 1 564 565 566 567 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2538 3 564 565 566 266 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2539 2 569 565 566 567 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2540 4 569 565 566 266 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2541 1 565 566 567 562 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2542 2 565 566 567 570 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2543 3 266 566 567 562 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2544 4 266 566 567 570 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2545 1 576 571 572 573 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2546 2 576 571 572 577 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2547 3 337 571 572 573 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2548 4 337 571 572 577 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2549 1 572 571 576 575 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2550 2 572 571 576 579 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2551 3 337 571 576 575 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2552 4 337 571 576 579 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2553 1 571 572 573 574 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2554 3 571 572 573 420 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2555 2 577 572 573 574 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2556 4 577 572 573 420 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2557 1 572 573 574 575 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2558 2 572 573 574 578 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2559 3 420 573 574 575 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2560 4 420 573 574 578 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2561 1 573 574 575 576 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2562 3 573 574 575 249 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2563 2 578 574 575 576 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2564 4 578 574 575 249 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2565 1 574 575 576 571 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2566 2 574 575 576 579 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2567 3 249 575 576 571 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2568 4 249 575 576 579 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2569 1 585 580 581 582 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2570 2 585 580 581 586 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2571 3 409 580 581 582 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2572 4 409 580 581 586 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2573 1 581 580 585 584 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2574 2 581 580 585 588 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2575 3 409 580 585 584 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2576 4 409 580 585 588 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2577 1 580 581 582 583 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2578 3 580 581 582 303 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2579 2 586 581 582 583 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2580 4 586 581 582 303 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2581 1 581 582 583 584 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2582 2 581 582 583 587 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2583 3 303 582 583 584 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2584 4 303 582 583 587 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2585 1 582 583 584 585 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2586 3 582 583 584 226 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2587 2 587 583 584 585 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2588 4 587 583 584 226 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2589 1 583 584 585 580 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2590 2 583 584 585 588 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2591 3 226 584 585 580 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2592 4 226 584 585 588 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2593 1 594 589 590 591 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2594 2 594 589 590 595 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2595 3 443 589 590 591 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2596 4 443 589 590 595 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2597 1 590 589 594 593 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2598 2 590 589 594 597 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2599 3 443 589 594 593 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2600 4 443 589 594 597 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2601 1 589 590 591 592 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2602 3 589 590 591 91 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2603 2 595 590 591 592 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2604 4 595 590 591 91 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2605 1 590 591 592 593 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2606 2 590 591 592 596 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2607 3 91 591 592 593 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2608 4 91 591 592 596 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2609 1 591 592 593 594 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2610 3 591 592 593 144 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2611 2 596 592 593 594 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2612 4 596 592 593 144 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2613 1 592 593 594 589 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2614 2 592 593 594 597 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2615 3 144 593 594 589 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2616 4 144 593 594 597 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2617 1 603 598 599 600 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2618 2 603 598 599 604 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2619 3 200 598 599 600 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2620 4 200 598 599 604 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2621 1 599 598 603 602 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2622 2 599 598 603 606 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2623 3 200 598 603 602 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2624 4 200 598 603 606 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2625 1 598 599 600 601 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2626 3 598 599 600 68 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2627 2 604 599 600 601 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2628 4 604 599 600 68 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2629 1 599 600 601 602 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2630 2 599 600 601 605 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2631 3 68 600 601 602 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2632 4 68 600 601 605 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2633 1 600 601 602 603 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2634 3 600 601 602 401 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2635 2 605 601 602 603 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2636 4 605 601 602 401 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2637 1 601 602 603 598 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2638 2 601 602 603 606 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2639 3 401 602 603 598 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2640 4 401 602 603 606 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2641 1 612 607 608 609 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2642 2 612 607 608 613 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2643 3 423 607 608 609 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2644 4 423 607 608 613 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2645 1 608 607 612 611 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2646 2 608 607 612 615 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2647 3 423 607 612 611 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2648 4 423 607 612 615 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2649 1 607 608 609 610 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2650 3 607 608 609 42 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2651 2 613 608 609 610 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2652 4 613 608 609 42 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2653 1 608 609 610 611 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2654 2 608 609 610 614 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2655 3 42 609 610 611 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2656 4 42 609 610 614 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2657 1 609 610 611 612 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2658 3 609 610 611 169 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2659 2 614 610 611 612 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2660 4 614 610 611 169 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2661 1 610 611 612 607 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2662 2 610 611 612 615 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2663 3 169 611 612 607 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2664 4 169 611 612 615 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2665 1 621 616 617 618 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2666 2 621 616 617 622 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2667 3 113 616 617 618 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2668 4 113 616 617 622 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2669 1 617 616 621 620 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2670 2 617 616 621 624 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2671 3 113 616 621 620 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2672 4 113 616 621 624 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2673 1 616 617 618 619 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2674 3 616 617 618 16 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2675 2 622 617 618 619 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2676 4 622 617 618 16 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2677 1 617 618 619 620 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2678 2 617 618 619 623 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2679 3 16 618 619 620 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2680 4 16 618 619 623 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2681 1 618 619 620 621 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2682 3 618 619 620 406 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2683 2 623 619 620 621 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2684 4 623 619 620 406 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2685 1 619 620 621 616 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene',) + 2686 2 619 620 621 624 # ('cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene',) + 2687 3 406 620 621 616 # ('cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + 2688 4 406 620 621 624 # ('cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW',) + +Impropers + + 1 1 1 2 6 240 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 2 2 2 1 3 7 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 3 1 3 2 4 351 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 4 2 4 3 5 8 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 5 1 5 4 6 412 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 6 2 6 1 5 9 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 7 3 13 12 14 380 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 8 3 16 15 17 618 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 9 3 19 18 20 230 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 10 3 22 21 23 537 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 11 1 24 25 29 217 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 12 2 25 24 26 30 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 13 1 26 25 27 323 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 14 2 27 26 28 31 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 15 1 28 27 29 429 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 16 2 29 24 28 32 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 17 3 36 35 37 521 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 18 3 39 38 40 207 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 19 3 42 41 43 609 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 20 3 45 44 46 373 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 21 1 47 48 52 306 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 22 2 48 47 49 53 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 23 1 49 48 50 286 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 24 2 50 49 51 54 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 25 1 51 50 52 395 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 26 2 52 47 51 55 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 27 3 59 58 60 274 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 28 3 62 61 63 548 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 29 3 65 64 66 364 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 30 3 68 67 69 600 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 31 1 70 71 75 328 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 32 2 71 70 72 76 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 33 1 72 71 73 269 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 34 2 73 72 74 77 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 35 1 74 73 75 437 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 36 2 75 70 74 78 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 37 3 82 81 83 255 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 38 3 85 84 86 528 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 39 3 88 87 89 357 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 40 3 91 90 92 591 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 41 3 96 95 97 499 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 42 3 99 98 100 539 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 43 3 102 101 103 375 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 44 3 105 104 106 463 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 45 3 110 109 111 508 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 46 3 113 112 114 616 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 47 3 116 115 117 251 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 48 3 119 118 120 465 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 49 3 124 123 125 510 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 50 3 127 126 128 544 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 51 3 130 129 131 355 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 52 3 133 132 134 449 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 53 3 138 137 139 456 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 54 3 141 140 142 228 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 55 3 144 143 145 593 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 56 3 147 146 148 483 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 57 3 152 151 153 454 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 58 3 155 154 156 366 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 59 3 158 157 159 530 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 60 3 161 160 162 490 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 61 3 166 165 167 494 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 62 3 169 168 170 611 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 63 3 172 171 173 276 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 64 3 175 174 176 476 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 65 3 180 179 181 517 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 66 3 183 182 184 485 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 67 3 186 185 187 474 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 68 3 189 188 190 382 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 69 3 194 193 195 445 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 70 3 197 196 198 205 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 71 3 200 199 201 598 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 72 3 203 202 204 503 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 73 1 205 206 210 197 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 74 2 206 205 207 211 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 75 1 207 206 208 39 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 76 2 208 207 209 212 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 77 1 209 208 210 415 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 78 2 210 205 209 213 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 79 3 217 216 218 24 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 80 3 220 219 221 501 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 81 3 223 222 224 472 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 82 3 226 225 227 584 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 83 1 228 229 233 141 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 84 2 229 228 230 234 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 85 1 230 229 231 19 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 86 2 231 230 232 235 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 87 1 232 231 233 426 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 88 2 233 228 232 236 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 89 3 240 239 241 1 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 90 3 243 242 244 481 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 91 3 246 245 247 467 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 92 3 249 248 250 575 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 93 1 251 252 256 116 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 94 2 252 251 253 257 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 95 1 253 252 254 392 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 96 2 254 253 255 258 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 97 1 255 254 256 82 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 98 2 256 251 255 259 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 99 3 263 262 264 458 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 100 3 266 265 267 566 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 101 3 269 268 270 72 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 102 3 272 271 273 512 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 103 1 274 275 279 59 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 104 2 275 274 276 280 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 105 1 276 275 277 172 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 106 2 277 276 278 281 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 107 1 278 277 279 434 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 108 2 279 274 278 282 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 109 3 286 285 287 49 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 110 3 289 288 290 492 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 111 3 292 291 293 447 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 112 3 295 294 296 555 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 113 3 300 299 301 546 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 114 3 303 302 304 582 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 115 3 306 305 307 47 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 116 3 309 308 310 371 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 117 3 314 313 315 557 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 118 3 317 316 318 519 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 119 3 320 319 321 362 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 120 3 323 322 324 26 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 121 3 328 327 329 70 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 122 3 331 330 332 384 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 123 3 334 333 335 526 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 124 3 337 336 338 571 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 125 3 342 341 343 564 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 126 3 345 344 346 535 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 127 3 348 347 349 353 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 128 3 351 350 352 3 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 129 1 353 354 358 348 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 130 2 354 353 355 359 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 131 1 355 354 356 130 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 132 2 356 355 357 360 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 133 1 357 356 358 88 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 134 2 358 353 357 361 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 135 1 362 363 367 320 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 136 2 363 362 364 368 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 137 1 364 363 365 65 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 138 2 365 364 366 369 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 139 1 366 365 367 155 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 140 2 367 362 366 370 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 141 1 371 372 376 309 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 142 2 372 371 373 377 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 143 1 373 372 374 45 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 144 2 374 373 375 378 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 145 1 375 374 376 102 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 146 2 376 371 375 379 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 147 1 380 381 385 13 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 148 2 381 380 382 386 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 149 1 382 381 383 189 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 150 2 383 382 384 387 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 151 1 384 383 385 331 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 152 2 385 380 384 388 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 153 3 392 391 393 253 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 154 3 395 394 396 51 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 155 3 398 397 399 562 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 156 3 401 400 402 602 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 157 3 406 405 407 620 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 158 3 409 408 410 580 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 159 3 412 411 413 5 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 160 3 415 414 416 209 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 161 3 420 419 421 573 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 162 3 423 422 424 607 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 163 3 426 425 427 232 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 164 3 429 428 430 28 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 165 3 434 433 435 278 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 166 3 437 436 438 74 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 167 3 440 439 441 553 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 168 3 443 442 444 589 # ['harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW'] + 169 1 445 446 450 194 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 170 2 446 445 447 451 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 171 1 447 446 448 292 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 172 2 448 447 449 452 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 173 1 449 448 450 133 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 174 2 450 445 449 453 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 175 1 454 455 459 152 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 176 2 455 454 456 460 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 177 1 456 455 457 138 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 178 2 457 456 458 461 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 179 1 458 457 459 263 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 180 2 459 454 458 462 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 181 1 463 464 468 105 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 182 2 464 463 465 469 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 183 1 465 464 466 119 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 184 2 466 465 467 470 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 185 1 467 466 468 246 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 186 2 468 463 467 471 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 187 1 472 473 477 223 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 188 2 473 472 474 478 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 189 1 474 473 475 186 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 190 2 475 474 476 479 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 191 1 476 475 477 175 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 192 2 477 472 476 480 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 193 1 481 482 486 243 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 194 2 482 481 483 487 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 195 1 483 482 484 147 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 196 2 484 483 485 488 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 197 1 485 484 486 183 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 198 2 486 481 485 489 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 199 1 490 491 495 161 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 200 2 491 490 492 496 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 201 1 492 491 493 289 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 202 2 493 492 494 497 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 203 1 494 493 495 166 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 204 2 495 490 494 498 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 205 1 499 500 504 96 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 206 2 500 499 501 505 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 207 1 501 500 502 220 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 208 2 502 501 503 506 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 209 1 503 502 504 203 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 210 2 504 499 503 507 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 211 1 508 509 513 110 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 212 2 509 508 510 514 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 213 1 510 509 511 124 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 214 2 511 510 512 515 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 215 1 512 511 513 272 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 216 2 513 508 512 516 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 217 1 517 518 522 180 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 218 2 518 517 519 523 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 219 1 519 518 520 317 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 220 2 520 519 521 524 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 221 1 521 520 522 36 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 222 2 522 517 521 525 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 223 1 526 527 531 334 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 224 2 527 526 528 532 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 225 1 528 527 529 85 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 226 2 529 528 530 533 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 227 1 530 529 531 158 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 228 2 531 526 530 534 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 229 1 535 536 540 345 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 230 2 536 535 537 541 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 231 1 537 536 538 22 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 232 2 538 537 539 542 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 233 1 539 538 540 99 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 234 2 540 535 539 543 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 235 1 544 545 549 127 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 236 2 545 544 546 550 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 237 1 546 545 547 300 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 238 2 547 546 548 551 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 239 1 548 547 549 62 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 240 2 549 544 548 552 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 241 1 553 554 558 440 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 242 2 554 553 555 559 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 243 1 555 554 556 295 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 244 2 556 555 557 560 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 245 1 557 556 558 314 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 246 2 558 553 557 561 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 247 1 562 563 567 398 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 248 2 563 562 564 568 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 249 1 564 563 565 342 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 250 2 565 564 566 569 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 251 1 566 565 567 266 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 252 2 567 562 566 570 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 253 1 571 572 576 337 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 254 2 572 571 573 577 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 255 1 573 572 574 420 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 256 2 574 573 575 578 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 257 1 575 574 576 249 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 258 2 576 571 575 579 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 259 1 580 581 585 409 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 260 2 581 580 582 586 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 261 1 582 581 583 303 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 262 2 583 582 584 587 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 263 1 584 583 585 226 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 264 2 585 580 584 588 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 265 1 589 590 594 443 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 266 2 590 589 591 595 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 267 1 591 590 592 91 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 268 2 592 591 593 596 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 269 1 593 592 594 144 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 270 2 594 589 593 597 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 271 1 598 599 603 200 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 272 2 599 598 600 604 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 273 1 600 599 601 68 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 274 2 601 600 602 605 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 275 1 602 601 603 401 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 276 2 603 598 602 606 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 277 1 607 608 612 423 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 278 2 608 607 609 613 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 279 1 609 608 610 42 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 280 2 610 609 611 614 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 281 1 611 610 612 169 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 282 2 612 607 611 615 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 283 1 616 617 621 113 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 284 2 617 616 618 622 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 285 1 618 617 619 16 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 286 2 619 618 620 623 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + 287 1 620 619 621 406 # ['harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW'] + 288 2 621 616 620 624 # ['harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene'] + diff --git a/examples/USER/mofff/hkust1.in b/examples/USER/mofff/hkust1.in new file mode 100644 index 0000000000..cd37cbeb89 --- /dev/null +++ b/examples/USER/mofff/hkust1.in @@ -0,0 +1,93 @@ +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 diff --git a/examples/USER/mofff/hkust1_long.in b/examples/USER/mofff/hkust1_long.in new file mode 100644 index 0000000000..5c1c7426ff --- /dev/null +++ b/examples/USER/mofff/hkust1_long.in @@ -0,0 +1,94 @@ +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ +kspace_style ewald 1.0e-6 + +pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 diff --git a/src/USER-MOFFF/angle_class2_p6.cpp b/src/USER-MOFFF/angle_class2_p6.cpp new file mode 100644 index 0000000000..aba117ca90 --- /dev/null +++ b/src/USER-MOFFF/angle_class2_p6.cpp @@ -0,0 +1,487 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hendrik Heenen (Technical University of Munich) + and Rochus Schmid (Ruhr-Universitaet Bochum) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "angle_class2_p6.h" +#include "atom.h" +#include "neighbor.h" +#include "domain.h" +#include "comm.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define SMALL 0.001 + +/* ---------------------------------------------------------------------- */ + +AngleClass2P6::AngleClass2P6(LAMMPS *lmp) : Angle(lmp) {} + +/* ---------------------------------------------------------------------- */ + +AngleClass2P6::~AngleClass2P6() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(setflag_a); + memory->destroy(setflag_bb); + memory->destroy(setflag_ba); + + memory->destroy(theta0); + memory->destroy(k2); + memory->destroy(k3); + memory->destroy(k4); + memory->destroy(k5); + memory->destroy(k6); + + memory->destroy(bb_k); + memory->destroy(bb_r1); + memory->destroy(bb_r2); + + memory->destroy(ba_k1); + memory->destroy(ba_k2); + memory->destroy(ba_r1); + memory->destroy(ba_r2); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleClass2P6::compute(int eflag, int vflag) +{ + int i1,i2,i3,n,type; + double delx1,dely1,delz1,delx2,dely2,delz2; + double eangle,f1[3],f3[3]; + double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle; + double dr1,dr2,tk1,tk2,aa1,aa2,aa11,aa12,aa21,aa22; + double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22,b1,b2; + double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22; + + eangle = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + double **x = atom->x; + double **f = atom->f; + int **anglelist = neighbor->anglelist; + int nanglelist = neighbor->nanglelist; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + for (n = 0; n < nanglelist; n++) { + i1 = anglelist[n][0]; + i2 = anglelist[n][1]; + i3 = anglelist[n][2]; + type = anglelist[n][3]; + + // 1st bond + + delx1 = x[i1][0] - x[i2][0]; + dely1 = x[i1][1] - x[i2][1]; + delz1 = x[i1][2] - x[i2][2]; + + rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + r1 = sqrt(rsq1); + + // 2nd bond + + delx2 = x[i3][0] - x[i2][0]; + dely2 = x[i3][1] - x[i2][1]; + delz2 = x[i3][2] - x[i2][2]; + + rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + r2 = sqrt(rsq2); + + // angle (cos and sin) + + c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + s = sqrt(1.0 - c*c); + if (s < SMALL) s = SMALL; + s = 1.0/s; + + // force & energy for angle term + + dtheta = acos(c) - theta0[type]; + dtheta2 = dtheta*dtheta; + dtheta3 = dtheta2*dtheta; + dtheta4 = dtheta3*dtheta; + dtheta5 = dtheta4*dtheta; + dtheta6 = dtheta5*dtheta; + + de_angle = 2.0*k2[type]*dtheta + 3.0*k3[type]*dtheta2 + + 4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + + 6.0*k6[type]*dtheta5; + + a = -de_angle*s; + a11 = a*c / rsq1; + a12 = -a / (r1*r2); + a22 = a*c / rsq2; + + f1[0] = a11*delx1 + a12*delx2; + f1[1] = a11*dely1 + a12*dely2; + f1[2] = a11*delz1 + a12*delz2; + + f3[0] = a22*delx2 + a12*delx1; + f3[1] = a22*dely2 + a12*dely1; + f3[2] = a22*delz2 + a12*delz1; + + if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4 + + k5[type]*dtheta5 + k6[type]*dtheta6; + + // force & energy for bond-bond term + + dr1 = r1 - bb_r1[type]; + dr2 = r2 - bb_r2[type]; + tk1 = bb_k[type] * dr1; + tk2 = bb_k[type] * dr2; + + f1[0] -= delx1*tk2/r1; + f1[1] -= dely1*tk2/r1; + f1[2] -= delz1*tk2/r1; + + f3[0] -= delx2*tk1/r2; + f3[1] -= dely2*tk1/r2; + f3[2] -= delz2*tk1/r2; + + if (eflag) eangle += bb_k[type]*dr1*dr2; + + // force & energy for bond-angle term + + aa1 = s * dr1 * ba_k1[type]; + aa2 = s * dr2 * ba_k2[type]; + + aa11 = aa1 * c / rsq1; + aa12 = -aa1 / (r1 * r2); + aa21 = aa2 * c / rsq1; + aa22 = -aa2 / (r1 * r2); + + vx11 = (aa11 * delx1) + (aa12 * delx2); + vx12 = (aa21 * delx1) + (aa22 * delx2); + vy11 = (aa11 * dely1) + (aa12 * dely2); + vy12 = (aa21 * dely1) + (aa22 * dely2); + vz11 = (aa11 * delz1) + (aa12 * delz2); + vz12 = (aa21 * delz1) + (aa22 * delz2); + + aa11 = aa1 * c / rsq2; + aa21 = aa2 * c / rsq2; + + vx21 = (aa11 * delx2) + (aa12 * delx1); + vx22 = (aa21 * delx2) + (aa22 * delx1); + vy21 = (aa11 * dely2) + (aa12 * dely1); + vy22 = (aa21 * dely2) + (aa22 * dely1); + vz21 = (aa11 * delz2) + (aa12 * delz1); + vz22 = (aa21 * delz2) + (aa22 * delz1); + + b1 = ba_k1[type] * dtheta / r1; + b2 = ba_k2[type] * dtheta / r2; + + f1[0] -= vx11 + b1*delx1 + vx12; + f1[1] -= vy11 + b1*dely1 + vy12; + f1[2] -= vz11 + b1*delz1 + vz12; + + f3[0] -= vx21 + b2*delx2 + vx22; + f3[1] -= vy21 + b2*dely2 + vy22; + f3[2] -= vz21 + b2*delz2 + vz22; + + if (eflag) eangle += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta; + + // apply force to each of 3 atoms + + if (newton_bond || i1 < nlocal) { + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] -= f1[0] + f3[0]; + f[i2][1] -= f1[1] + f3[1]; + f[i2][2] -= f1[2] + f3[2]; + } + + if (newton_bond || i3 < nlocal) { + f[i3][0] += f3[0]; + f[i3][1] += f3[1]; + f[i3][2] += f3[2]; + } + + if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, + delx1,dely1,delz1,delx2,dely2,delz2); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleClass2P6::allocate() +{ + allocated = 1; + int n = atom->nangletypes; + + memory->create(theta0,n+1,"angle:theta0"); + memory->create(k2,n+1,"angle:k2"); + memory->create(k3,n+1,"angle:k3"); + memory->create(k4,n+1,"angle:k4"); + memory->create(k5,n+1,"angle:k5"); + memory->create(k6,n+1,"angle:k6"); + + memory->create(bb_k,n+1,"angle:bb_k"); + memory->create(bb_r1,n+1,"angle:bb_r1"); + memory->create(bb_r2,n+1,"angle:bb_r2"); + + memory->create(ba_k1,n+1,"angle:ba_k1"); + memory->create(ba_k2,n+1,"angle:ba_k2"); + memory->create(ba_r1,n+1,"angle:ba_r1"); + memory->create(ba_r2,n+1,"angle:ba_r2"); + + memory->create(setflag,n+1,"angle:setflag"); + memory->create(setflag_a,n+1,"angle:setflag_a"); + memory->create(setflag_bb,n+1,"angle:setflag_bb"); + memory->create(setflag_ba,n+1,"angle:setflag_ba"); + for (int i = 1; i <= n; i++) + setflag[i] = setflag_a[i] = setflag_bb[i] = setflag_ba[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more types + arg1 = "bb" -> BondBond coeffs + arg1 = "ba" -> BondAngle coeffs + else -> Angle coeffs +------------------------------------------------------------------------- */ + +void AngleClass2P6::coeff(int narg, char **arg) +{ + if (narg < 2) error->all(FLERR,"Incorrect args for angle coefficients"); + if (!allocated) allocate(); + + int ilo,ihi; + force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi); + + int count = 0; + + if (strcmp(arg[1],"bb") == 0) { + if (narg != 5) error->all(FLERR,"Incorrect args for angle coefficients"); + + double bb_k_one = force->numeric(FLERR,arg[2]); + double bb_r1_one = force->numeric(FLERR,arg[3]); + double bb_r2_one = force->numeric(FLERR,arg[4]); + + for (int i = ilo; i <= ihi; i++) { + bb_k[i] = bb_k_one; + bb_r1[i] = bb_r1_one; + bb_r2[i] = bb_r2_one; + setflag_bb[i] = 1; + count++; + } + + } else if (strcmp(arg[1],"ba") == 0) { + if (narg != 6) error->all(FLERR,"Incorrect args for angle coefficients"); + + double ba_k1_one = force->numeric(FLERR,arg[2]); + double ba_k2_one = force->numeric(FLERR,arg[3]); + double ba_r1_one = force->numeric(FLERR,arg[4]); + double ba_r2_one = force->numeric(FLERR,arg[5]); + + for (int i = ilo; i <= ihi; i++) { + ba_k1[i] = ba_k1_one; + ba_k2[i] = ba_k2_one; + ba_r1[i] = ba_r1_one; + ba_r2[i] = ba_r2_one; + setflag_ba[i] = 1; + count++; + } + + } else { + if (narg != 7) error->all(FLERR,"Incorrect args for angle coefficients"); + + double theta0_one = force->numeric(FLERR,arg[1]); + double k2_one = force->numeric(FLERR,arg[2]); + double k3_one = force->numeric(FLERR,arg[3]); + double k4_one = force->numeric(FLERR,arg[4]); + double k5_one = force->numeric(FLERR,arg[5]); + double k6_one = force->numeric(FLERR,arg[6]); + + // convert theta0 from degrees to radians + + for (int i = ilo; i <= ihi; i++) { + theta0[i] = theta0_one/180.0 * MY_PI; + k2[i] = k2_one; + k3[i] = k3_one; + k4[i] = k4_one; + k5[i] = k5_one; + k6[i] = k6_one; + setflag_a[i] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); + + for (int i = ilo; i <= ihi; i++) + if (setflag_a[i] == 1 && setflag_bb[i] == 1 && setflag_ba[i] == 1) + setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- */ + +double AngleClass2P6::equilibrium_angle(int i) +{ + return theta0[i]; +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void AngleClass2P6::write_restart(FILE *fp) +{ + fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k2[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k3[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k4[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k5[1],sizeof(double),atom->nangletypes,fp); + fwrite(&k6[1],sizeof(double),atom->nangletypes,fp); + + fwrite(&bb_k[1],sizeof(double),atom->nangletypes,fp); + fwrite(&bb_r1[1],sizeof(double),atom->nangletypes,fp); + fwrite(&bb_r2[1],sizeof(double),atom->nangletypes,fp); + + fwrite(&ba_k1[1],sizeof(double),atom->nangletypes,fp); + fwrite(&ba_k2[1],sizeof(double),atom->nangletypes,fp); + fwrite(&ba_r1[1],sizeof(double),atom->nangletypes,fp); + fwrite(&ba_r2[1],sizeof(double),atom->nangletypes,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void AngleClass2P6::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + fread(&theta0[1],sizeof(double),atom->nangletypes,fp); + fread(&k2[1],sizeof(double),atom->nangletypes,fp); + fread(&k3[1],sizeof(double),atom->nangletypes,fp); + fread(&k4[1],sizeof(double),atom->nangletypes,fp); + fread(&k5[1],sizeof(double),atom->nangletypes,fp); + fread(&k6[1],sizeof(double),atom->nangletypes,fp); + + fread(&bb_k[1],sizeof(double),atom->nangletypes,fp); + fread(&bb_r1[1],sizeof(double),atom->nangletypes,fp); + fread(&bb_r2[1],sizeof(double),atom->nangletypes,fp); + + fread(&ba_k1[1],sizeof(double),atom->nangletypes,fp); + fread(&ba_k2[1],sizeof(double),atom->nangletypes,fp); + fread(&ba_r1[1],sizeof(double),atom->nangletypes,fp); + fread(&ba_r2[1],sizeof(double),atom->nangletypes,fp); + } + + MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k2[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k3[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k4[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k5[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&k6[1],atom->nangletypes,MPI_DOUBLE,0,world); + + MPI_Bcast(&bb_k[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&bb_r1[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&bb_r2[1],atom->nangletypes,MPI_DOUBLE,0,world); + + MPI_Bcast(&ba_k1[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&ba_k2[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&ba_r1[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&ba_r2[1],atom->nangletypes,MPI_DOUBLE,0,world); + + for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void AngleClass2P6::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nangletypes; i++) + fprintf(fp,"%d %g %g %g %g\n", + i,theta0[i]/MY_PI*180.0,k2[i],k3[i],k4[i],k5[i],k6[i]); + + fprintf(fp,"\nBondBond Coeffs\n\n"); + for (int i = 1; i <= atom->nangletypes; i++) + fprintf(fp,"%d %g %g %g\n",i,bb_k[i],bb_r1[i],bb_r2[i]); + + fprintf(fp,"\nBondAngle Coeffs\n\n"); + for (int i = 1; i <= atom->nangletypes; i++) + fprintf(fp,"%d %g %g %g %g\n",i,ba_k1[i],ba_k2[i],ba_r1[i],ba_r2[i]); +} + +/* ---------------------------------------------------------------------- */ + +double AngleClass2P6::single(int type, int i1, int i2, int i3) +{ + double **x = atom->x; + + double delx1 = x[i1][0] - x[i2][0]; + double dely1 = x[i1][1] - x[i2][1]; + double delz1 = x[i1][2] - x[i2][2]; + domain->minimum_image(delx1,dely1,delz1); + double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + + double delx2 = x[i3][0] - x[i2][0]; + double dely2 = x[i3][1] - x[i2][1]; + double delz2 = x[i3][2] - x[i2][2]; + domain->minimum_image(delx2,dely2,delz2); + double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + + double c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + double s = sqrt(1.0 - c*c); + if (s < SMALL) s = SMALL; + s = 1.0/s; + + double dtheta = acos(c) - theta0[type]; + double dtheta2 = dtheta*dtheta; + double dtheta3 = dtheta2*dtheta; + double dtheta4 = dtheta3*dtheta; + double dtheta5 = dtheta4*dtheta; + double dtheta6 = dtheta5*dtheta; + + double energy = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4 + + k5[type]*dtheta5 + k6[type]*dtheta6; + + double dr1 = r1 - bb_r1[type]; + double dr2 = r2 - bb_r2[type]; + energy += bb_k[type]*dr1*dr2; + + energy += ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta; + return energy; +} diff --git a/src/USER-MOFFF/angle_class2_p6.h b/src/USER-MOFFF/angle_class2_p6.h new file mode 100644 index 0000000000..aa0bdea6d6 --- /dev/null +++ b/src/USER-MOFFF/angle_class2_p6.h @@ -0,0 +1,60 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ANGLE_CLASS + +AngleStyle(class2/p6,AngleClass2P6) + +#else + +#ifndef LMP_ANGLE_CLASS2_P6_H +#define LMP_ANGLE_CLASS2_P6_H + +#include +#include "angle.h" + +namespace LAMMPS_NS { + +class AngleClass2P6 : public Angle { + public: + AngleClass2P6(class LAMMPS *); + virtual ~AngleClass2P6(); + virtual void compute(int, int); + void coeff(int, char **); + double equilibrium_angle(int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_data(FILE *); + double single(int, int, int, int); + + protected: + double *theta0,*k2,*k3,*k4,*k5,*k6; + double *bb_k,*bb_r1,*bb_r2; + double *ba_k1,*ba_k2,*ba_r1,*ba_r2; + int *setflag_a,*setflag_bb,*setflag_ba; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-MOFFF/angle_cosine_buck6d.cpp b/src/USER-MOFFF/angle_cosine_buck6d.cpp new file mode 100644 index 0000000000..3f8df52887 --- /dev/null +++ b/src/USER-MOFFF/angle_cosine_buck6d.cpp @@ -0,0 +1,386 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hendrik Heenen (Technical University of Munich) + and Rochus Schmid (Ruhr-Universitaet Bochum) +------------------------------------------------------------------------- */ + +#include +#include +#include "angle_cosine_buck6d.h" +#include "atom.h" +#include "neighbor.h" +#include "domain.h" +#include "comm.h" +#include "force.h" +#include "pair.h" +#include "math_const.h" +#include "math_special.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; +using namespace MathSpecial; + +#define SMALL 0.001 + +/* ---------------------------------------------------------------------- */ + +AngleCosineBuck6d::AngleCosineBuck6d(LAMMPS *lmp) : Angle(lmp) {} + +/* ---------------------------------------------------------------------- */ + +AngleCosineBuck6d::~AngleCosineBuck6d() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(k); + memory->destroy(multiplicity); + memory->destroy(th0); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleCosineBuck6d::compute(int eflag, int vflag) +{ + int i,i1,i2,i3,n,type,itype,jtype; + double delx1,dely1,delz1,delx2,dely2,delz2; + double eangle,f1[3],f3[3]; + double rsq1,rsq2,r1,r2,c,s,a,a11,a12,a22; + double tk; + + // extra lj variables + double delx3,dely3,delz3,rsq3,r3; + double rexp,r32inv,r36inv,r314inv,forcebuck6d,fpair; + double term1,term2,term3,term4,term5,ebuck6d,evdwl; + double rcu,rqu,sme,smf; + + eangle = evdwl = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + // insure pair->ev_tally() will use 1-3 virial contribution + + if (vflag_global == 2) + force->pair->vflag_either = force->pair->vflag_global = 1; + + double **x = atom->x; + double **f = atom->f; + int **anglelist = neighbor->anglelist; + int nanglelist = neighbor->nanglelist; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + int newton_bond = force->newton_bond; + int *atomtype = atom->type; + + for (n = 0; n < nanglelist; n++) { + i1 = anglelist[n][0]; + i2 = anglelist[n][1]; + i3 = anglelist[n][2]; + type = anglelist[n][3]; + + // 1st bond + + delx1 = x[i1][0] - x[i2][0]; + dely1 = x[i1][1] - x[i2][1]; + delz1 = x[i1][2] - x[i2][2]; + + rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; + r1 = sqrt(rsq1); + + // 2nd bond + + delx2 = x[i3][0] - x[i2][0]; + dely2 = x[i3][1] - x[i2][1]; + delz2 = x[i3][2] - x[i2][2]; + + rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; + r2 = sqrt(rsq2); + + // c = cosine of angle + + c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + s = sqrt(1.0 - c*c); + if (s < SMALL) s = SMALL; + s = 1.0/s; + + // force & energy + + // explicit lj-contribution + + itype = atomtype[i1]; + jtype = atomtype[i3]; + + delx3 = x[i1][0] - x[i3][0]; + dely3 = x[i1][1] - x[i3][1]; + delz3 = x[i1][2] - x[i3][2]; + rsq3 = delx3*delx3 + dely3*dely3 + delz3*delz3; + + if (rsq3 < cut_ljsq[itype][jtype]) { + r3 = sqrt(rsq3); + r32inv = 1.0/rsq3; + r36inv = r32inv*r32inv*r32inv; + r314inv = r36inv*r36inv*r32inv; + rexp = exp(-r3*buck6d2[itype][jtype]); + term1 = buck6d3[itype][jtype]*r36inv; + term2 = buck6d4[itype][jtype]*r314inv; + term3 = term2*term2; + term4 = 1.0/(1.0 + term2); + term5 = 1.0/(1.0 + 2.0*term2 + term3); + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r3*rexp; + forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); + ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; + + // smoothing term + if (rsq3 > rsmooth_sq[itype][jtype]) { + rcu = r3*rsq3; + rqu = rsq3*rsq3; + sme = c5[itype][jtype]*rqu*r3 + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + c2[itype][jtype]*rsq3 + c1[itype][jtype]*r3 + c0[itype][jtype]; + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + 3.0*c3[itype][jtype]*rsq3 + 2.0*c2[itype][jtype]*r3 + c1[itype][jtype]; + forcebuck6d = forcebuck6d*sme + ebuck6d*smf; + ebuck6d *= sme; + } + } else forcebuck6d = 0.0; + + // add forces of additional LJ interaction + + fpair = forcebuck6d * r32inv; + if (newton_pair || i1 < nlocal) { + f[i1][0] += delx3*fpair; + f[i1][1] += dely3*fpair; + f[i1][2] += delz3*fpair; + } + if (newton_pair || i3 < nlocal) { + f[i3][0] -= delx3*fpair; + f[i3][1] -= dely3*fpair; + f[i3][2] -= delz3*fpair; + } + + evdwl = 0.0; + if (eflag) { + if (rsq3 < cut_ljsq[itype][jtype]) { + evdwl = ebuck6d - offset[itype][jtype]; + } + } + + //update pair energy and velocities + + if (evflag) force->pair->ev_tally(i1,i3,nlocal,newton_pair, + evdwl,0.0,fpair,delx3,dely3,delz3); + + tk = multiplicity[type]*acos(c)-th0[type]; + + if (eflag) eangle = k[type]*(1.0+cos(tk)); + + a = k[type]*multiplicity[type]*sin(tk)*s; + + a11 = a*c / rsq1; + a12 = -a / (r1*r2); + a22 = a*c / rsq2; + + f1[0] = a11*delx1 + a12*delx2; + f1[1] = a11*dely1 + a12*dely2; + f1[2] = a11*delz1 + a12*delz2; + f3[0] = a22*delx2 + a12*delx1; + f3[1] = a22*dely2 + a12*dely1; + f3[2] = a22*delz2 + a12*delz1; + + // apply force to each of 3 atoms + + if (newton_bond || i1 < nlocal) { + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] -= f1[0] + f3[0]; + f[i2][1] -= f1[1] + f3[1]; + f[i2][2] -= f1[2] + f3[2]; + } + + if (newton_bond || i3 < nlocal) { + f[i3][0] += f3[0]; + f[i3][1] += f3[1]; + f[i3][2] += f3[2]; + } + + if (evflag) ev_tally(i1,i2,i3,nlocal,newton_bond,eangle,f1,f3, + delx1,dely1,delz1,delx2,dely2,delz2); + } +} + +/* ---------------------------------------------------------------------- */ + +void AngleCosineBuck6d::allocate() +{ + allocated = 1; + int n = atom->nangletypes; + + memory->create(k,n+1,"angle:k"); + memory->create(multiplicity,n+1,"angle:multiplicity"); + memory->create(th0,n+1,"angle:th0"); + memory->create(setflag,n+1,"angle:setflag"); + for (int i = 1; i <= n; i++) setflag[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more types +------------------------------------------------------------------------- */ + +void AngleCosineBuck6d::coeff(int narg, char **arg) +{ + if (narg != 4) error->all(FLERR,"Incorrect args for angle coefficients"); + if (!allocated) allocate(); + + int ilo,ihi; + force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi); + + double c_one = force->numeric(FLERR,arg[1]); + int n_one = force->inumeric(FLERR,arg[2]); + int th0_one = force->numeric(FLERR,arg[3]); + if (n_one <= 0) error->all(FLERR,"Incorrect args for angle coefficients"); + + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + k[i] = c_one; + multiplicity[i] = n_one; + // transform offset angle to radians + th0[i] = th0_one/180.0 * MY_PI; + + setflag[i] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients"); +} + +/* ---------------------------------------------------------------------- + check special_bond settings are valid and initialize vdwl parameters +------------------------------------------------------------------------- */ + +void AngleCosineBuck6d::init_style() +{ + // set local ptrs to buck6d 13 arrays setup by Pair + int itmp; + if (force->pair == NULL) + error->all(FLERR,"Angle cosine/buck6d is incompatible with Pair style"); + cut_ljsq = (double **) force->pair->extract("cut_ljsq",itmp); + buck6d1 = (double **) force->pair->extract("buck6d1",itmp); + buck6d2 = (double **) force->pair->extract("buck6d2",itmp); + buck6d3 = (double **) force->pair->extract("buck6d3",itmp); + buck6d4 = (double **) force->pair->extract("buck6d4",itmp); + rsmooth_sq = (double **) force->pair->extract("rsmooth_sq",itmp); + c0 = (double **) force->pair->extract("c0",itmp); + c1 = (double **) force->pair->extract("c1",itmp); + c2 = (double **) force->pair->extract("c2",itmp); + c3 = (double **) force->pair->extract("c3",itmp); + c4 = (double **) force->pair->extract("c4",itmp); + c5 = (double **) force->pair->extract("c5",itmp); + offset = (double **) force->pair->extract("offset",itmp); + if (!buck6d1 || !buck6d2 || !buck6d3 || !buck6d4 || !c0 || !c1 || !c2) + error->all(FLERR,"Angle cosine/buck6d is incompatible with Pair style"); + + // special bonds must be x 0 x or double counting + if (force->special_lj[2] != 0.0) + error->all(FLERR,"Angle style requires special_bonds lj = x,0,x;" + " otherwise buck6d 1-3 interaction are counted twice"); +} + +/* ---------------------------------------------------------------------- */ + +double AngleCosineBuck6d::equilibrium_angle(int i) +{ + return MY_PI; +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void AngleCosineBuck6d::write_restart(FILE *fp) +{ + fwrite(&k[1],sizeof(double),atom->nangletypes,fp); + fwrite(&multiplicity[1],sizeof(int),atom->nangletypes,fp); + fwrite(&th0[1],sizeof(double),atom->nangletypes,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void AngleCosineBuck6d::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + fread(&k[1],sizeof(double),atom->nangletypes,fp); + fread(&multiplicity[1],sizeof(int),atom->nangletypes,fp); + fread(&th0[1],sizeof(double),atom->nangletypes,fp); + } + + MPI_Bcast(&k[1],atom->nangletypes,MPI_DOUBLE,0,world); + MPI_Bcast(&multiplicity[1],atom->nangletypes,MPI_INT,0,world); + MPI_Bcast(&th0[1],atom->nangletypes,MPI_INT,0,world); + for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1; +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void AngleCosineBuck6d::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nangletypes; i++) { + fprintf(fp,"%d %g %d %d\n",i,k[i],multiplicity[i],th0[i]); + } +} + +/* ---------------------------------------------------------------------- */ + +double AngleCosineBuck6d::single(int type, int i1, int i2, int i3) +{ + double **x = atom->x; + + double delx1 = x[i1][0] - x[i2][0]; + double dely1 = x[i1][1] - x[i2][1]; + double delz1 = x[i1][2] - x[i2][2]; + domain->minimum_image(delx1,dely1,delz1); + double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); + + double delx2 = x[i3][0] - x[i2][0]; + double dely2 = x[i3][1] - x[i2][1]; + double delz2 = x[i3][2] - x[i2][2]; + domain->minimum_image(delx2,dely2,delz2); + double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); + + double c = delx1*delx2 + dely1*dely2 + delz1*delz2; + c /= r1*r2; + if (c > 1.0) c = 1.0; + if (c < -1.0) c = -1.0; + + double tk = multiplicity[type]*acos(c)-th0[type]; + + return k[type]*(1.0+cos(tk)); +} diff --git a/src/USER-MOFFF/angle_cosine_buck6d.h b/src/USER-MOFFF/angle_cosine_buck6d.h new file mode 100644 index 0000000000..e021992b94 --- /dev/null +++ b/src/USER-MOFFF/angle_cosine_buck6d.h @@ -0,0 +1,62 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ANGLE_CLASS + +AngleStyle(cosine/buck6d, AngleCosineBuck6d) + +#else + +#ifndef LMP_ANGLE_COSINE_BUCK6D_H +#define LMP_ANGLE_COSINE_BUCK6D_H + +#include +#include "angle.h" + +namespace LAMMPS_NS { + +class AngleCosineBuck6d : public Angle { + public: + AngleCosineBuck6d(class LAMMPS *); + virtual ~AngleCosineBuck6d(); + virtual void compute(int, int); + void coeff(int, char **); + void init_style(); + double equilibrium_angle(int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_data(FILE *); + double single(int, int, int, int); + + protected: + double *k,*th0; + double *eps,*d0; + double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**cut_ljsq; + double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq,**offset; + int *multiplicity; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args for angle coefficients + +Self-explanatory. Check the input script or data file. + +*/ diff --git a/src/USER-MOFFF/improper_inversion_harmonic.cpp b/src/USER-MOFFF/improper_inversion_harmonic.cpp new file mode 100644 index 0000000000..9e8a419eac --- /dev/null +++ b/src/USER-MOFFF/improper_inversion_harmonic.cpp @@ -0,0 +1,337 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hendrik Heenen (Technical University of Munich) + and Rochus Schmid (Ruhr-Universitaet Bochum) + [ based on improper_fourier.cpp Loukas D. Peristeras (Scienomics SARL) ] + [ based on improper_umbrella.cpp Tod A Pascal (Caltech) ] + [ abbreviated from and verified via DLPOLY2.0 ] +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "string.h" +#include "improper_inversion_harmonic.h" +#include "atom.h" +#include "comm.h" +#include "neighbor.h" +#include "domain.h" +#include "force.h" +#include "update.h" +#include "math_const.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define TOLERANCE 0.05 +#define SMALL 0.001 + +/* ---------------------------------------------------------------------- */ + +ImproperInversionHarmonic::ImproperInversionHarmonic(LAMMPS *lmp) : Improper(lmp) +{ + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +ImproperInversionHarmonic::~ImproperInversionHarmonic() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(kw); + memory->destroy(w0); + } +} + +/* ---------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::compute(int eflag, int vflag) +{ + int i1,i2,i3,i4,n,type; + double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; + double rrvb1,rrvb2,rrvb3,rr2vb1,rr2vb2,rr2vb3; + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = 0; + + double **x = atom->x; + int **improperlist = neighbor->improperlist; + int nimproperlist = neighbor->nimproperlist; + + for (n = 0; n < nimproperlist; n++) { + i1 = improperlist[n][0]; + i2 = improperlist[n][1]; + i3 = improperlist[n][2]; + i4 = improperlist[n][3]; + type = improperlist[n][4]; + + // 1st bond - IJ + + vb1x = x[i2][0] - x[i1][0]; + vb1y = x[i2][1] - x[i1][1]; + vb1z = x[i2][2] - x[i1][2]; + rrvb1 = 1.0/sqrt(vb1x*vb1x+vb1y*vb1y+vb1z*vb1z); + rr2vb1 = rrvb1*rrvb1; + + // 2nd bond - IK + + vb2x = x[i3][0] - x[i1][0]; + vb2y = x[i3][1] - x[i1][1]; + vb2z = x[i3][2] - x[i1][2]; + rrvb2 = 1.0/sqrt(vb2x*vb2x+vb2y*vb2y+vb2z*vb2z); + rr2vb2 = rrvb2*rrvb2; + + // 3rd bond - IL + + vb3x = x[i4][0] - x[i1][0]; + vb3y = x[i4][1] - x[i1][1]; + vb3z = x[i4][2] - x[i1][2]; + rrvb3 = 1.0/sqrt(vb3x*vb3x+vb3y*vb3y+vb3z*vb3z); + rr2vb3 = rrvb3*rrvb3; + + // compute all three inversion angles + invang(i1,i2,i3,i4, type,evflag,eflag, + vb3x, vb3y, vb3z, rrvb3, rr2vb3, + vb2x, vb2y, vb2z, rrvb2, rr2vb2, + vb1x, vb1y, vb1z, rrvb1, rr2vb1); + invang(i1,i3,i4,i2, type,evflag,eflag, + vb1x, vb1y, vb1z, rrvb1, rr2vb1, + vb3x, vb3y, vb3z, rrvb3, rr2vb3, + vb2x, vb2y, vb2z, rrvb2, rr2vb2); + invang(i1,i4,i2,i3, type,evflag,eflag, + vb2x, vb2y, vb2z, rrvb2, rr2vb2, + vb1x, vb1y, vb1z, rrvb1, rr2vb1, + vb3x, vb3y, vb3z, rrvb3, rr2vb3); + } +} + +/* ---------------------------------------------------------------------- + compute inversion angles + energy and forces +------------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::invang(const int &i1,const int &i2, + const int &i3,const int &i4, + const int &type,const int &evflag,const int &eflag, + const double &vb1x, const double &vb1y, const double &vb1z, + const double &rrvb1, const double &rr2vb1, + const double &vb2x, const double &vb2y, const double &vb2z, + const double &rrvb2, const double &rr2vb2, + const double &vb3x, const double &vb3y, const double &vb3z, + const double &rrvb3, const double &rr2vb3) +{ + double eimproper,f1[3],f2[3],f3[3],f4[3]; + double omega,cosomega,domega,gomega,rjk,rjl; + double upx,upy,upz,upn,rup,umx,umy,umz,umn,rum,wwr; + double rucb,rudb,rvcb,rvdb,rupupn,rumumn; + + double **x = atom->x; + double **f = atom->f; + int nlocal = atom->nlocal; + int newton_bond = force->newton_bond; + + eimproper = 0.0; + + // scalar products of IJ*IK and IJ*IL + rjk=vb3x*vb2x+vb3y*vb2y+vb3z*vb2z; + rjl=vb1x*vb3x+vb1y*vb3y+vb1z*vb3z; + + // unit-vector: IK+IL + upx=vb2x*rrvb2+vb1x*rrvb1; + upy=vb2y*rrvb2+vb1y*rrvb1; + upz=vb2z*rrvb2+vb1z*rrvb1; + upn=1.0/sqrt(upx*upx+upy*upy+upz*upz); + upx=upx*upn; + upy=upy*upn; + upz=upz*upn; + rup=vb3x*upx+vb3y*upy+vb3z*upz; + + // unit-vector: IK-IL + umx=vb2x*rrvb2-vb1x*rrvb1; + umy=vb2y*rrvb2-vb1y*rrvb1; + umz=vb2z*rrvb2-vb1z*rrvb1; + umn=1.0/sqrt(umx*umx+umy*umy+umz*umz); + umx=umx*umn; + umy=umy*umn; + umz=umz*umn; + rum=vb3x*umx+vb3y*umy+vb3z*umz; + + // angle theta + wwr=sqrt(rup*rup+rum*rum); + + cosomega=wwr*rrvb3; + + if (cosomega > 1.0) cosomega = 1.0; + + omega=acos(cosomega); + + domega = acos(cosomega)-w0[type]; + if (eflag) eimproper = kw[type]*(domega*domega); + + // kw[type] is divided by 3 -> threefold contribution + gomega=0.0; + if (omega*omega > 1.0e-24) gomega=2.0*kw[type]*(domega)/(sin(omega)); + + // projection IK and IL on unit vectors and contribution on IK and IL + rucb = rjk-rup*(vb2x*upx+vb2y*upy+vb2z*upz); + rudb = rjl-rup*(vb1x*upx+vb1y*upy+vb1z*upz); + rvcb = rjk-rum*(vb2x*umx+vb2y*umy+vb2z*umz); + rvdb = rjl-rum*(vb1x*umx+vb1y*umy+vb1z*umz); + + rupupn = rup*upn; + rumumn = rum*umn; + + // force contributions of angle + f2[0]=gomega*(-cosomega*vb3x*rr2vb3+rrvb3*(rup*upx+rum*umx)/wwr); + f2[1]=gomega*(-cosomega*vb3y*rr2vb3+rrvb3*(rup*upy+rum*umy)/wwr); + f2[2]=gomega*(-cosomega*vb3z*rr2vb3+rrvb3*(rup*upz+rum*umz)/wwr); + + f3[0]=gomega*rrvb3*(rupupn*rrvb2*(vb3x-rup*upx-rucb*vb2x*rr2vb2) + + rumumn*rrvb2*(vb3x-rum*umx-rvcb*vb2x*rr2vb2))/wwr; + f3[1]=gomega*rrvb3*(rupupn*rrvb2*(vb3y-rup*upy-rucb*vb2y*rr2vb2) + + rumumn*rrvb2*(vb3y-rum*umy-rvcb*vb2y*rr2vb2))/wwr; + f3[2]=gomega*rrvb3*(rupupn*rrvb2*(vb3z-rup*upz-rucb*vb2z*rr2vb2) + + rumumn*rrvb2*(vb3z-rum*umz-rvcb*vb2z*rr2vb2))/wwr; + + f4[0]=gomega*rrvb3*(rupupn*rrvb1*(vb3x-rup*upx-rudb*vb1x*rr2vb1) - + rumumn*rrvb1*(vb3x-rum*umx-rvdb*vb1x*rr2vb1))/wwr; + f4[1]=gomega*rrvb3*(rupupn*rrvb1*(vb3y-rup*upy-rudb*vb1y*rr2vb1) - + rumumn*rrvb1*(vb3y-rum*umy-rvdb*vb1y*rr2vb1))/wwr; + f4[2]=gomega*rrvb3*(rupupn*rrvb1*(vb3z-rup*upz-rudb*vb1z*rr2vb1) - + rumumn*rrvb1*(vb3z-rum*umz-rvdb*vb1z*rr2vb1))/wwr; + + f1[0] = -(f2[0] + f3[0] + f4[0]); + f1[1] = -(f2[1] + f3[1] + f4[1]); + f1[2] = -(f2[2] + f3[2] + f4[2]); + + if (newton_bond || i1 < nlocal) { + f[i1][0] += f1[0]; + f[i1][1] += f1[1]; + f[i1][2] += f1[2]; + } + + if (newton_bond || i2 < nlocal) { + f[i2][0] += f2[0]; + f[i2][1] += f2[1]; + f[i2][2] += f2[2]; + } + + if (newton_bond || i3 < nlocal) { + f[i3][0] += f3[0]; + f[i3][1] += f3[1]; + f[i3][2] += f3[2]; + } + + if (newton_bond || i4 < nlocal) { + f[i4][0] += f4[0]; + f[i4][1] += f4[1]; + f[i4][2] += f4[2]; + } + + double rb1x, rb1y, rb1z, rb2x, rb2y, rb2z, rb3x, rb3y, rb3z; + if (evflag) + + rb3x = vb1x - vb2x; + rb3y = vb1y - vb2y; + rb3z = vb1z - vb2z; + + ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f2,f3,f4, + vb3x,vb3y,vb3z, + vb2x,vb2y,vb2z, + rb3x,rb3y,rb3z); + } + +/* ---------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::allocate() +{ + allocated = 1; + int n = atom->nimpropertypes; + + memory->create(kw,n+1,"improper:kw"); + memory->create(w0,n+1,"improper:w0"); + + memory->create(setflag,n+1,"improper:setflag"); + for (int i = 1; i <= n; i++) setflag[i] = 0; +} + +/* ---------------------------------------------------------------------- + set coeffs for one type +------------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::coeff(int narg, char **arg) +{ + + if (narg != 3) error->all(FLERR,"Incorrect args for improper coefficients"); + if (!allocated) allocate(); + + int ilo,ihi; + force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi); + + double k_one = force->numeric(FLERR,arg[1]); + double w_one = force->numeric(FLERR,arg[2]); + + // convert w0 from degrees to radians + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + kw[i] = k_one/3.0; // parameter division due to 3 vector averaging + w0[i] = w_one/180.0 * MY_PI; + setflag[i] = 1; + count++; + } + + if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients"); +} + +/* ---------------------------------------------------------------------- + proc 0 writes out coeffs to restart file +------------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::write_restart(FILE *fp) +{ + fwrite(&kw[1],sizeof(double),atom->nimpropertypes,fp); + fwrite(&w0[1],sizeof(double),atom->nimpropertypes,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads coeffs from restart file, bcasts them +------------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::read_restart(FILE *fp) +{ + allocate(); + + if (comm->me == 0) { + fread(&kw[1],sizeof(double),atom->nimpropertypes,fp); + fread(&w0[1],sizeof(double),atom->nimpropertypes,fp); + } + MPI_Bcast(&kw[1],atom->nimpropertypes,MPI_DOUBLE,0,world); + MPI_Bcast(&w0[1],atom->nimpropertypes,MPI_DOUBLE,0,world); + + for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void ImproperInversionHarmonic::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->nimpropertypes; i++) + fprintf(fp,"%d %g %g\n",i,kw[i],w0[i]/MY_PI*180.0); +} diff --git a/src/USER-MOFFF/improper_inversion_harmonic.h b/src/USER-MOFFF/improper_inversion_harmonic.h new file mode 100644 index 0000000000..fd36389d20 --- /dev/null +++ b/src/USER-MOFFF/improper_inversion_harmonic.h @@ -0,0 +1,54 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef IMPROPER_CLASS + +ImproperStyle(inversion/harmonic,ImproperInversionHarmonic) + +#else + +#ifndef LMP_IMPROPER_INVERSION_HARMONIC_H +#define LMP_IMPROPER_INVERSION_HARMONIC_H + +#include +#include "improper.h" + +namespace LAMMPS_NS { + +class ImproperInversionHarmonic : public Improper { + public: + ImproperInversionHarmonic(class LAMMPS *); + virtual ~ImproperInversionHarmonic(); + virtual void compute(int, int); + void coeff(int, char **); + void write_restart(FILE *); + void read_restart(FILE *); + void write_data(FILE *); + + protected: + double *kw, *w0; + void invang(const int &i1,const int &i2,const int &i3,const int &i4, + const int &type,const int &evflag,const int &eflag, + const double &vb1x, const double &vb1y, const double &vb1z, + const double &rrvb1, const double &rr2vb1, + const double &vb2x, const double &vb2y, const double &vb2z, + const double &rrvb2, const double &rr2vb2, + const double &vb3x, const double &vb3y, const double &vb3z, + const double &rrvb3, const double &rr2vb3); + void allocate(); +}; + +} + +#endif +#endif diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp new file mode 100644 index 0000000000..415348cbec --- /dev/null +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.cpp @@ -0,0 +1,590 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hendrik Heenen (Technical University of Munich) + and Rochus Schmid (Ruhr-Universitaet Bochum) + References: Bureekaew and Schmid, Phys. Status Solidi B 250, 1128 (2013) + Fennell and Gezelter, JCP 124, 234104 (2006) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_buck6d_coul_gauss_dsf.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "memory.h" +#include "math_const.h" +#include "error.h" +#include "math_special.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairBuck6dCoulGaussDSF::PairBuck6dCoulGaussDSF(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 1; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairBuck6dCoulGaussDSF::~PairBuck6dCoulGaussDSF() +{ + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(alpha_ij); + memory->destroy(f_shift_ij); + memory->destroy(e_shift_ij); + memory->destroy(buck6d1); + memory->destroy(buck6d2); + memory->destroy(buck6d3); + memory->destroy(buck6d4); + memory->destroy(c0); + memory->destroy(c1); + memory->destroy(c2); + memory->destroy(c3); + memory->destroy(c4); + memory->destroy(c5); + memory->destroy(rsmooth_sq); + memory->destroy(offset); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double r,rsq,r2inv,r6inv,r14inv,rexp,forcecoul,forcebuck6d,factor_coul,factor_lj; + double term1,term2,term3,term4,term5; + double rcu,rqu,sme,smf,ebuck6d; + double prefactor,erfcc,erfcd,t,arg; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + double *special_coul = force->special_coul; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + r = sqrt(rsq); + + if (rsq < cut_ljsq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + r14inv = r6inv*r6inv*r2inv; + rexp = exp(-r*buck6d2[itype][jtype]); + term1 = buck6d3[itype][jtype]*r6inv; + term2 = buck6d4[itype][jtype]*r14inv; + term3 = term2*term2; + term4 = 1.0/(1.0 + term2); + term5 = 1.0/(1.0 + 2.0*term2 + term3); + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; + forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); + ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; + + // smoothing term + if (rsq > rsmooth_sq[itype][jtype]) { + rcu = r*rsq; + rqu = rsq*rsq; + sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype]; + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype]; + // forcebuck6d is -dE/dr*r + forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r + ebuck6d *= sme; + } + } else forcebuck6d = 0.0; + + if (rsq < cut_coulsq) { + prefactor = qqrd2e*qtmp*q[j]/r; + + //below: parametrization for erfcc = erf(alpha_ij[itype][jtype]*r); + arg = alpha_ij[itype][jtype]*r; + erfcd = MathSpecial::expmsq(arg); + erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd); + + forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) + + r*f_shift_ij[itype][jtype]) * r; + + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor; + } else forcecoul = 0.0; + + fpair = (forcecoul + factor_lj*forcebuck6d) * r2inv; + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cut_ljsq[itype][jtype]) { + evdwl = ebuck6d - offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + + if (rsq < cut_coulsq) { + ecoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] - + rsq*f_shift_ij[itype][jtype]); + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor; + } else ecoul = 0.0; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut_lj,n+1,n+1,"pair:cut_lj"); + memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq"); + memory->create(alpha_ij,n+1,n+1,"pair:alpha_ij"); + memory->create(f_shift_ij,n+1,n+1,"pair:f_shift_ij"); + memory->create(e_shift_ij,n+1,n+1,"pair:e_shift_ij"); + memory->create(buck6d1,n+1,n+1,"pair:buck6d1"); + memory->create(buck6d2,n+1,n+1,"pair:buck6d2"); + memory->create(buck6d3,n+1,n+1,"pair:buck6d3"); + memory->create(buck6d4,n+1,n+1,"pair:buck6d4"); + memory->create(c0,n+1,n+1,"pair:c0"); + memory->create(c1,n+1,n+1,"pair:c1"); + memory->create(c2,n+1,n+1,"pair:c2"); + memory->create(c3,n+1,n+1,"pair:c3"); + memory->create(c4,n+1,n+1,"pair:c4"); + memory->create(c5,n+1,n+1,"pair:c5"); + memory->create(rsmooth_sq,n+1,n+1,"pair:rsmooth_sq"); + memory->create(offset,n+1,n+1,"pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::settings(int narg, char **arg) +{ + if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command"); + + vdwl_smooth = force->numeric(FLERR,arg[0]); + + cut_lj_global = force->numeric(FLERR,arg[1]); + if (narg == 2) cut_coul = cut_lj_global; + else cut_coul = force->numeric(FLERR,arg[2]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) + cut_lj[i][j] = cut_lj_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::coeff(int narg, char **arg) +{ + if (narg < 7 || narg > 8) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double buck6d1_one = force->numeric(FLERR,arg[2]); + double buck6d2_one = force->numeric(FLERR,arg[3]); + double buck6d3_one = force->numeric(FLERR,arg[4]); + double buck6d4_one = force->numeric(FLERR,arg[5]); + double alpha_one = force->numeric(FLERR,arg[6]); + + double cut_lj_one = cut_lj_global; + if (narg == 8) cut_lj_one = force->numeric(FLERR,arg[7]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + buck6d1[i][j] = buck6d1_one; + buck6d2[i][j] = buck6d2_one; + buck6d3[i][j] = buck6d3_one; + buck6d4[i][j] = buck6d4_one; + alpha_ij[i][j] = alpha_one; + cut_lj[i][j] = cut_lj_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::init_style() +{ + if (!atom->q_flag) + error->all(FLERR,"Pair style buck6d/coul/dsf requires atom attribute q"); + + neighbor->request(this,instance_me); + + cut_coulsq = cut_coul * cut_coul; +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairBuck6dCoulGaussDSF::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + double cut = MAX(cut_lj[i][j],cut_coul); + cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; + + //calculation of smoothing coefficients c0-c5 + c0[i][j] = c1[i][j] = c2[i][j] = c3[i][j] = c4[i][j] = c5[i][j] = 0.0; + rsmooth_sq[i][j] = cut_ljsq[i][j]; + if (vdwl_smooth < 1.0) { + double rsm = vdwl_smooth * cut_lj[i][j]; + double rsm_sq = rsm * rsm; + double denom = pow((cut_lj[i][j]-rsm),5.0); + c0[i][j] = cut_lj[i][j]*cut_ljsq[i][j]*(cut_ljsq[i][j]- + 5.0*cut_lj[i][j]*rsm+10.0*rsm_sq)/denom; + c1[i][j] = -30.0*(cut_ljsq[i][j]*rsm_sq)/denom; + c2[i][j] = 30.0*(cut_ljsq[i][j]*rsm + cut_lj[i][j]*rsm_sq)/denom; + c3[i][j] = -10.0*(cut_ljsq[i][j] + 4.0*cut_lj[i][j]*rsm + rsm_sq)/denom; + c4[i][j] = 15.0*(cut_lj[i][j]+rsm)/denom; + c5[i][j] = -6.0/denom; + rsmooth_sq[i][j] = rsm_sq; + } + + // if offset_flag, shift is only invoked if there is not already smoothing + if (offset_flag && vdwl_smooth >= 1.0) { + double term1 = buck6d3[i][j]/pow(cut_lj[i][j],6.0); + double term4 = 1.0/(1.0 + (buck6d4[i][j]/pow(cut_lj[i][j],14.0))); + double rexp = exp(-cut_lj[i][j]*buck6d2[i][j]); + offset[i][j] = buck6d1[i][j]*rexp - term1*term4; + } else offset[i][j] = 0.0; + + double erfcd_c = exp(-alpha_ij[i][j]*alpha_ij[i][j]*cut_coul*cut_coul); + double erfcc_c = erf(alpha_ij[i][j]*cut_coul); + f_shift_ij[i][j] = -erfcc_c/cut_coulsq + 2.0/MY_PIS*alpha_ij[i][j]*erfcd_c/cut_coul; + e_shift_ij[i][j] = erfcc_c/cut_coul - f_shift_ij[i][j]*cut_coul; + + cut_ljsq[j][i] = cut_ljsq[i][j]; + alpha_ij[j][i] = alpha_ij[i][j]; + f_shift_ij[j][i] = f_shift_ij[i][j]; + e_shift_ij[j][i] = e_shift_ij[i][j]; + buck6d1[j][i] = buck6d1[i][j]; + buck6d2[j][i] = buck6d2[i][j]; + buck6d3[j][i] = buck6d3[i][j]; + buck6d4[j][i] = buck6d4[i][j]; + c0[j][i] = c0[i][j]; + c1[j][i] = c1[i][j]; + c2[j][i] = c2[i][j]; + c3[j][i] = c3[i][j]; + c4[j][i] = c4[i][j]; + c5[j][i] = c5[i][j]; + rsmooth_sq[j][i] = rsmooth_sq[i][j]; + offset[j][i] = offset[i][j]; + + return cut; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&buck6d1[i][j],sizeof(double),1,fp); + fwrite(&buck6d2[i][j],sizeof(double),1,fp); + fwrite(&buck6d3[i][j],sizeof(double),1,fp); + fwrite(&buck6d4[i][j],sizeof(double),1,fp); + fwrite(&alpha_ij[i][j],sizeof(double),1,fp); + fwrite(&cut_lj[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&buck6d1[i][j],sizeof(double),1,fp); + fread(&buck6d2[i][j],sizeof(double),1,fp); + fread(&buck6d3[i][j],sizeof(double),1,fp); + fread(&buck6d4[i][j],sizeof(double),1,fp); + fread(&alpha_ij[i][j],sizeof(double),1,fp); + fread(&cut_lj[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&buck6d1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&buck6d2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&buck6d3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&buck6d4[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&alpha_ij[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::write_restart_settings(FILE *fp) +{ + fwrite(&vdwl_smooth,sizeof(double),1,fp); + fwrite(&cut_lj_global,sizeof(double),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&vdwl_smooth,sizeof(double),1,fp); + fread(&cut_lj_global,sizeof(double),1,fp); + fread(&cut_coul,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&vdwl_smooth,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g %g %g\n",i, + buck6d1[i][i],buck6d2[i][i],buck6d3[i][i], + buck6d4[i][i],alpha_ij[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussDSF::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g %g %g\n",i,j, + buck6d1[i][j],buck6d2[i][j],buck6d3[i][j], + buck6d4[i][j],alpha_ij[i][j],cut_lj[i][j]); +} +/* ---------------------------------------------------------------------- */ + +double PairBuck6dCoulGaussDSF::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double r,r2inv,r6inv,r14inv,rexp,term1,term2,term3,term4,term5; + double rcu,rqu,sme,smf; + double erfcc,erfcd,prefactor,arg; + double forcecoul,forcebuck6d,ebuck6d,phicoul,phibuck6d; + + r2inv = 1.0/rsq; + r = sqrt(rsq); + if (rsq < cut_ljsq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + r14inv = r6inv*r6inv*r2inv; + rexp = exp(-r*buck6d2[itype][jtype]); + term1 = buck6d3[itype][jtype]*r6inv; + term2 = buck6d4[itype][jtype]*r14inv; + term3 = term2*term2; + term4 = 1.0/(1.0 + term2); + term5 = 1.0/(1.0 + 2.0*term2 + term3); + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; + forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); + ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; + // smoothing term + if (rsq > rsmooth_sq[itype][jtype]) { + rcu = r*rsq; + rqu = rsq*rsq; + sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype]; + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype]; + // forcebuck6d is -dE/dr*r + forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r + ebuck6d *= sme; + } + } else forcebuck6d = 0.0; + + if (rsq < cut_coulsq) { + prefactor = factor_coul * force->qqrd2e * atom->q[i] * atom->q[j] / r; + arg = alpha_ij[itype][jtype]*r; + erfcd = MathSpecial::expmsq(arg); + erfcc = 1 - (MathSpecial::my_erfcx(arg) * erfcd); + forcecoul = prefactor * ((erfcc/r) - (2.0/MY_PIS*alpha_ij[itype][jtype]*erfcd) + + r*f_shift_ij[itype][jtype]) * r; + } else forcecoul = 0.0; + + fforce = (forcecoul + factor_lj*forcebuck6d) * r2inv; + + double eng = 0.0; + if (rsq < cut_ljsq[itype][jtype]) { + phibuck6d = ebuck6d - offset[itype][jtype]; + eng += factor_lj*phibuck6d; + } + + if (rsq < cut_coulsq) { + phicoul = prefactor * (erfcc - r*e_shift_ij[itype][jtype] - + rsq*f_shift_ij[itype][jtype]); + eng += phicoul; + } + + return eng; +} + +/* ---------------------------------------------------------------------- */ + +void *PairBuck6dCoulGaussDSF::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str,"cut_ljsq") == 0) return (void *) cut_ljsq; + if (strcmp(str,"buck6d1") == 0) return (void *) buck6d1; + if (strcmp(str,"buck6d2") == 0) return (void *) buck6d2; + if (strcmp(str,"buck6d3") == 0) return (void *) buck6d3; + if (strcmp(str,"buck6d4") == 0) return (void *) buck6d4; + if (strcmp(str,"rsmooth_sq") == 0) return (void *) rsmooth_sq; + if (strcmp(str,"c0") == 0) return (void *) c0; + if (strcmp(str,"c1") == 0) return (void *) c1; + if (strcmp(str,"c2") == 0) return (void *) c2; + if (strcmp(str,"c3") == 0) return (void *) c3; + if (strcmp(str,"c4") == 0) return (void *) c4; + if (strcmp(str,"c5") == 0) return (void *) c5; + if (strcmp(str,"offset") == 0) return (void *) offset; + + if (strcmp(str,"cut_coul") == 0) { + dim = 0; + return (void *) &cut_coul; + } + return NULL; +} diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h new file mode 100644 index 0000000000..65acc400de --- /dev/null +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_dsf.h @@ -0,0 +1,79 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(buck6d/coul/gauss/dsf,PairBuck6dCoulGaussDSF) + +#else + +#ifndef LMP_PAIR_BUCK6D_COUL_GAUSS_DSF_H +#define LMP_PAIR_BUCK6D_COUL_GAUSS_DSF_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairBuck6dCoulGaussDSF : public Pair { + public: + PairBuck6dCoulGaussDSF(class LAMMPS *); + virtual ~PairBuck6dCoulGaussDSF(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); + + protected: + double cut_lj_global; + double **cut_lj,**cut_ljsq; + double **alpha_ij; + double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**offset; + double **f_shift_ij,**e_shift_ij; + double cut_coul,cut_coulsq; + double vdwl_smooth; + double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/cut/coul/dsf requires atom attribute q + +The atom style defined does not have these attributes. + +*/ diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp new file mode 100644 index 0000000000..46ef91f0b1 --- /dev/null +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.cpp @@ -0,0 +1,646 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing author: Hendrik Heenen (Technical University of Munich) + and Rochus Schmid (Ruhr-Universitaet Bochum) + References: Bureekaew and Schmid, Phys. Status Solidi B 250, 1128 (2013) +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "pair_buck6d_coul_gauss_long.h" +#include "atom.h" +#include "comm.h" +#include "force.h" +#include "kspace.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "memory.h" +#include "math_const.h" +#include "error.h" +#include "math_special.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +#define EWALD_F 1.12837917 + +/* ---------------------------------------------------------------------- */ + +PairBuck6dCoulGaussLong::PairBuck6dCoulGaussLong(LAMMPS *lmp) : Pair(lmp) +{ + ewaldflag = pppmflag = 1; + single_enable = 1; + writedata = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairBuck6dCoulGaussLong::~PairBuck6dCoulGaussLong() +{ + if (!copymode) { + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + + memory->destroy(cut_lj); + memory->destroy(cut_ljsq); + memory->destroy(alpha_ij); + memory->destroy(buck6d1); + memory->destroy(buck6d2); + memory->destroy(buck6d3); + memory->destroy(buck6d4); + memory->destroy(c0); + memory->destroy(c1); + memory->destroy(c2); + memory->destroy(c3); + memory->destroy(c4); + memory->destroy(c5); + memory->destroy(rsmooth_sq); + memory->destroy(offset); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; + double r,rsq,r2inv,r6inv,r14inv,rexp,forcecoul,forcebuck6d,factor_coul,factor_lj; + double grij,expm2,erf; + double term1,term2,term3,term4,term5; + double rcu,rqu,sme,smf,ebuck6d,ealpha; + double prefactor,erfa,expa,t,arg,falpha; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int *type = atom->type; + int nlocal = atom->nlocal; + double *special_lj = force->special_lj; + double *special_coul = force->special_coul; + int newton_pair = force->newton_pair; + double qqrd2e = force->qqrd2e; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + qtmp = q[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + + if (rsq < cutsq[itype][jtype]) { + r2inv = 1.0/rsq; + r = sqrt(rsq); + + if (rsq < cut_ljsq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + r14inv = r6inv*r6inv*r2inv; + rexp = exp(-r*buck6d2[itype][jtype]); + term1 = buck6d3[itype][jtype]*r6inv; + term2 = buck6d4[itype][jtype]*r14inv; + term3 = term2*term2; + term4 = 1.0/(1.0 + term2); + term5 = 1.0/(1.0 + 2.0*term2 + term3); + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; + forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); + ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; + + // smoothing term + if (rsq > rsmooth_sq[itype][jtype]) { + rcu = r*rsq; + rqu = rsq*rsq; + sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype]; + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype]; + // forcebuck6d is -dE/dr*r + forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; + ebuck6d *= sme; + } + } else forcebuck6d = 0.0; + + if (rsq < cut_coulsq) { + // long range - real space + grij = g_ewald * r; + expm2 = MathSpecial::expmsq(grij); + erf = 1 - (MathSpecial::my_erfcx(grij) * expm2); + + // gaussian for 1/r alpha_ij contribution + arg = alpha_ij[itype][jtype]*r; + expa = MathSpecial::expmsq(arg); + erfa = 1 - (MathSpecial::my_erfcx(arg) * expa); + + prefactor = qqrd2e*qtmp*q[j]/r; + falpha = erfa - EWALD_F*arg*expa; + forcecoul = prefactor * (falpha - erf + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*falpha; + + // (q*q/r) * (gauss(alpha_ij) - gauss(alpha_long) + ealpha = prefactor * (erfa-erf); + // smoothing term - NOTE: ingnored in special_bonds correction + // since likely rsmooth_sq_c >> d(special) + if (rsq > rsmooth_sq_c) { + rcu = r*rsq; + rqu = rsq*rsq; + sme = c5_c*rqu*r + c4_c*rqu + c3_c*rcu + c2_c*rsq + c1_c*r + c0_c; + smf = 5.0*c5_c*rqu + 4.0*c4_c*rcu + 3.0*c3_c*rsq + 2.0*c2_c*r + c1_c; + forcecoul = forcecoul*sme - ealpha*smf*r; + ealpha *= sme; + } + } else forcecoul = 0.0; + + + fpair = (forcecoul + factor_lj*forcebuck6d) * r2inv; + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + if (eflag) { + if (rsq < cut_ljsq[itype][jtype]) { + evdwl = ebuck6d - offset[itype][jtype]; + evdwl *= factor_lj; + } else evdwl = 0.0; + + if (rsq < cut_coulsq) { + ecoul = ealpha; + if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor*erfa; + } else ecoul = 0.0; + } + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,ecoul,fpair,delx,dely,delz); + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(cut_lj,n+1,n+1,"pair:cut_lj"); + memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq"); + memory->create(alpha_ij,n+1,n+1,"pair:alpha_ij"); + memory->create(buck6d1,n+1,n+1,"pair:buck6d1"); + memory->create(buck6d2,n+1,n+1,"pair:buck6d2"); + memory->create(buck6d3,n+1,n+1,"pair:buck6d3"); + memory->create(buck6d4,n+1,n+1,"pair:buck6d4"); + memory->create(c0,n+1,n+1,"pair:c0"); + memory->create(c1,n+1,n+1,"pair:c1"); + memory->create(c2,n+1,n+1,"pair:c2"); + memory->create(c3,n+1,n+1,"pair:c3"); + memory->create(c4,n+1,n+1,"pair:c4"); + memory->create(c5,n+1,n+1,"pair:c5"); + memory->create(rsmooth_sq,n+1,n+1,"pair:rsmooth_sq"); + memory->create(offset,n+1,n+1,"pair:offset"); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::settings(int narg, char **arg) +{ + if (narg < 3 || narg > 4) error->all(FLERR,"Illegal pair_style command"); + + vdwl_smooth = force->numeric(FLERR,arg[0]); + coul_smooth = force->numeric(FLERR,arg[1]); + + cut_lj_global = force->numeric(FLERR,arg[2]); + if (narg == 3) cut_coul = cut_lj_global; + else cut_coul = force->numeric(FLERR,arg[3]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) + cut_lj[i][j] = cut_lj_global; + } +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::coeff(int narg, char **arg) +{ + if (narg < 7 || narg > 8) + error->all(FLERR,"Incorrect args for pair coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double buck6d1_one = force->numeric(FLERR,arg[2]); + double buck6d2_one = force->numeric(FLERR,arg[3]); + double buck6d3_one = force->numeric(FLERR,arg[4]); + double buck6d4_one = force->numeric(FLERR,arg[5]); + double alpha_one = force->numeric(FLERR,arg[6]); + + double cut_lj_one = cut_lj_global; + if (narg == 8) cut_lj_one = force->numeric(FLERR,arg[7]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + buck6d1[i][j] = buck6d1_one; + buck6d2[i][j] = buck6d2_one; + buck6d3[i][j] = buck6d3_one; + buck6d4[i][j] = buck6d4_one; + alpha_ij[i][j] = alpha_one; + cut_lj[i][j] = cut_lj_one; + setflag[i][j] = 1; + count++; + } + } + + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::init_style() +{ + if (!atom->q_flag) + error->all(FLERR,"Pair style buck6d/coul/dsf requires atom attribute q"); + + // insure use of KSpace long-range solver, set g_ewald + + if (force->kspace == NULL) + error->all(FLERR,"Pair style requires a KSpace style"); + g_ewald = force->kspace->g_ewald; + + neighbor->request(this,instance_me); + + cut_coulsq = cut_coul * cut_coul; + + //calculation of smoothing coefficients c0_c-c5_c for coulomb smoothing + c0_c = c1_c = c2_c = c3_c = c4_c = c5_c = 0.0; + rsmooth_sq_c = cut_coulsq; + if (coul_smooth < 1.0) { + double rsm = coul_smooth * cut_coul; + double rsm_sq = rsm * rsm; + double denom = pow((cut_coul-rsm),5.0); + c0_c = cut_coul*cut_coulsq*(cut_coulsq- + 5.0*cut_coul*rsm+10.0*rsm_sq)/denom; + c1_c = -30.0*(cut_coulsq*rsm_sq)/denom; + c2_c = 30.0*(cut_coulsq*rsm + cut_coul*rsm_sq)/denom; + c3_c = -10.0*(cut_coulsq + 4.0*cut_coul*rsm + rsm_sq)/denom; + c4_c = 15.0*(cut_coul+rsm)/denom; + c5_c = -6.0/denom; + rsmooth_sq_c = rsm_sq; + } +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairBuck6dCoulGaussLong::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + double cut = MAX(cut_lj[i][j],cut_coul); + cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j]; + + //calculation of smoothing coefficients c0-c5 + c0[i][j] = c1[i][j] = c2[i][j] = c3[i][j] = c4[i][j] = c5[i][j] = 0.0; + rsmooth_sq[i][j] = cut_ljsq[i][j]; + if (vdwl_smooth < 1.0) { + double rsm = vdwl_smooth * cut_lj[i][j]; + double rsm_sq = rsm * rsm; + double denom = pow((cut_lj[i][j]-rsm),5.0); + c0[i][j] = cut_lj[i][j]*cut_ljsq[i][j]*(cut_ljsq[i][j]- + 5.0*cut_lj[i][j]*rsm+10.0*rsm_sq)/denom; + c1[i][j] = -30.0*(cut_ljsq[i][j]*rsm_sq)/denom; + c2[i][j] = 30.0*(cut_ljsq[i][j]*rsm + cut_lj[i][j]*rsm_sq)/denom; + c3[i][j] = -10.0*(cut_ljsq[i][j] + 4.0*cut_lj[i][j]*rsm + rsm_sq)/denom; + c4[i][j] = 15.0*(cut_lj[i][j]+rsm)/denom; + c5[i][j] = -6.0/denom; + rsmooth_sq[i][j] = rsm_sq; + } + + // if offset_flag, shift is only invoked if there is not already smoothing + if (offset_flag && vdwl_smooth >= 1.0) { + double term1 = buck6d3[i][j]/pow(cut_lj[i][j],6.0); + double term4 = 1.0/(1.0 + (buck6d4[i][j]/pow(cut_lj[i][j],14.0))); + double rexp = exp(-cut_lj[i][j]*buck6d2[i][j]); + offset[i][j] = buck6d1[i][j]*rexp - term1*term4; + } else offset[i][j] = 0.0; + + cut_ljsq[j][i] = cut_ljsq[i][j]; + alpha_ij[j][i] = alpha_ij[i][j]; + buck6d1[j][i] = buck6d1[i][j]; + buck6d2[j][i] = buck6d2[i][j]; + buck6d3[j][i] = buck6d3[i][j]; + buck6d4[j][i] = buck6d4[i][j]; + c0[j][i] = c0[i][j]; + c1[j][i] = c1[i][j]; + c2[j][i] = c2[i][j]; + c3[j][i] = c3[i][j]; + c4[j][i] = c4[i][j]; + c5[j][i] = c5[i][j]; + rsmooth_sq[j][i] = rsmooth_sq[i][j]; + offset[j][i] = offset[i][j]; + + return cut; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&buck6d1[i][j],sizeof(double),1,fp); + fwrite(&buck6d2[i][j],sizeof(double),1,fp); + fwrite(&buck6d3[i][j],sizeof(double),1,fp); + fwrite(&buck6d4[i][j],sizeof(double),1,fp); + fwrite(&alpha_ij[i][j],sizeof(double),1,fp); + fwrite(&cut_lj[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::read_restart(FILE *fp) +{ + read_restart_settings(fp); + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&buck6d1[i][j],sizeof(double),1,fp); + fread(&buck6d2[i][j],sizeof(double),1,fp); + fread(&buck6d3[i][j],sizeof(double),1,fp); + fread(&buck6d4[i][j],sizeof(double),1,fp); + fread(&alpha_ij[i][j],sizeof(double),1,fp); + fread(&cut_lj[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&buck6d1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&buck6d2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&buck6d3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&buck6d4[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&alpha_ij[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::write_restart_settings(FILE *fp) +{ + fwrite(&vdwl_smooth,sizeof(double),1,fp); + fwrite(&coul_smooth,sizeof(double),1,fp); + fwrite(&cut_lj_global,sizeof(double),1,fp); + fwrite(&cut_coul,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); + fwrite(&tail_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&vdwl_smooth,sizeof(double),1,fp); + fread(&coul_smooth,sizeof(double),1,fp); + fread(&cut_lj_global,sizeof(double),1,fp); + fread(&cut_coul,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + fread(&tail_flag,sizeof(int),1,fp); + } + MPI_Bcast(&vdwl_smooth,1,MPI_DOUBLE,0,world); + MPI_Bcast(&coul_smooth,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&tail_flag,1,MPI_INT,0,world); +} + +/* ---------------------------------------------------------------------- + proc 0 writes to data file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::write_data(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + fprintf(fp,"%d %g %g %g %g %g\n",i, + buck6d1[i][i],buck6d2[i][i],buck6d3[i][i], + buck6d4[i][i],alpha_ij[i][i]); +} + +/* ---------------------------------------------------------------------- + proc 0 writes all pairs to data file +------------------------------------------------------------------------- */ + +void PairBuck6dCoulGaussLong::write_data_all(FILE *fp) +{ + for (int i = 1; i <= atom->ntypes; i++) + for (int j = i; j <= atom->ntypes; j++) + fprintf(fp,"%d %d %g %g %g %g %g %g\n",i,j, + buck6d1[i][j],buck6d2[i][j],buck6d3[i][j], + buck6d4[i][j],alpha_ij[i][j],cut_lj[i][j]); +} +/* ---------------------------------------------------------------------- */ + +double PairBuck6dCoulGaussLong::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + double r,r2inv,r6inv,r14inv,rexp,term1,term2,term3,term4,term5; + double rcu,rqu,sme,smf; + double erfa,expa,prefactor,arg,falpha,ealpha; + double grij,expm2,erf; + double forcecoul,forcebuck6d,ebuck6d,phicoul,phibuck6d; + + r2inv = 1.0/rsq; + r = sqrt(rsq); + if (rsq < cut_ljsq[itype][jtype]) { + r6inv = r2inv*r2inv*r2inv; + r14inv = r6inv*r6inv*r2inv; + rexp = exp(-r*buck6d2[itype][jtype]); + term1 = buck6d3[itype][jtype]*r6inv; + term2 = buck6d4[itype][jtype]*r14inv; + term3 = term2*term2; + term4 = 1.0/(1.0 + term2); + term5 = 1.0/(1.0 + 2.0*term2 + term3); + forcebuck6d = buck6d1[itype][jtype]*buck6d2[itype][jtype]*r*rexp; + forcebuck6d -= term1*(6.0*term4 - term5*14.0*term2); + ebuck6d = buck6d1[itype][jtype]*rexp - term1*term4; + // smoothing term + if (rsq > rsmooth_sq[itype][jtype]) { + rcu = r*rsq; + rqu = rsq*rsq; + sme = c5[itype][jtype]*rqu*r + c4[itype][jtype]*rqu + c3[itype][jtype]*rcu + + c2[itype][jtype]*rsq + c1[itype][jtype]*r + c0[itype][jtype]; + smf = 5.0*c5[itype][jtype]*rqu + 4.0*c4[itype][jtype]*rcu + + 3.0*c3[itype][jtype]*rsq + 2.0*c2[itype][jtype]*r + c1[itype][jtype]; + // forcebuck6d is -dE/dr*r + forcebuck6d = forcebuck6d*sme - ebuck6d*smf*r; //RS was here: changed this from +E*smf to -E*smf*r + ebuck6d *= sme; + } + } else forcebuck6d = 0.0; + + if (rsq < cut_coulsq) { + // long range - real space + grij = g_ewald * r; + expm2 = MathSpecial::expmsq(grij); + erf = 1 - (MathSpecial::my_erfcx(grij) * expm2); + + // gaussian for 1/r alpha_ij contribution + arg = alpha_ij[itype][jtype]*r; + expa = MathSpecial::expmsq(arg); + erfa = 1 - (MathSpecial::my_erfcx(arg) * expa); + + prefactor = force->qqrd2e * atom->q[i] * atom->q[j] / r; + falpha = erfa - EWALD_F*arg*expa; + forcecoul = prefactor * (falpha - erf + EWALD_F*grij*expm2); + if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor*falpha; + + ealpha = prefactor * (erfa-erf); + // smoothing term + if (rsq > rsmooth_sq_c) { + rcu = r*rsq; + rqu = rsq*rsq; + sme = c5_c*rqu*r + c4_c*rqu + c3_c*rcu + c2_c*rsq + c1_c*r + c0_c; + smf = 5.0*c5_c*rqu + 4.0*c4_c*rcu + 3.0*c3_c*rsq + 2.0*c2_c*r + c1_c; + forcecoul = forcecoul*sme - ealpha*smf*r; + ealpha *= sme; + } + } else forcecoul = 0.0; + + fforce = (forcecoul + factor_lj*forcebuck6d) * r2inv; + + double eng = 0.0; + if (rsq < cut_ljsq[itype][jtype]) { + phibuck6d = ebuck6d - offset[itype][jtype]; + eng += factor_lj*phibuck6d; + } + + if (rsq < cut_coulsq) { + phicoul = ealpha; + if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor*erfa; + eng += phicoul; + } + + return eng; +} + +/* ---------------------------------------------------------------------- */ + +void *PairBuck6dCoulGaussLong::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str,"cut_ljsq") == 0) return (void *) cut_ljsq; + if (strcmp(str,"buck6d1") == 0) return (void *) buck6d1; + if (strcmp(str,"buck6d2") == 0) return (void *) buck6d2; + if (strcmp(str,"buck6d3") == 0) return (void *) buck6d3; + if (strcmp(str,"buck6d4") == 0) return (void *) buck6d4; + if (strcmp(str,"rsmooth_sq") == 0) return (void *) rsmooth_sq; + if (strcmp(str,"c0") == 0) return (void *) c0; + if (strcmp(str,"c1") == 0) return (void *) c1; + if (strcmp(str,"c2") == 0) return (void *) c2; + if (strcmp(str,"c3") == 0) return (void *) c3; + if (strcmp(str,"c4") == 0) return (void *) c4; + if (strcmp(str,"c5") == 0) return (void *) c5; + if (strcmp(str,"offset") == 0) return (void *) offset; + + if (strcmp(str,"cut_coul") == 0) { + dim = 0; + return (void *) &cut_coul; + } + return NULL; +} diff --git a/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h new file mode 100644 index 0000000000..0cfd45b69b --- /dev/null +++ b/src/USER-MOFFF/pair_buck6d_coul_gauss_long.h @@ -0,0 +1,80 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(buck6d/coul/gauss/long,PairBuck6dCoulGaussLong) + +#else + +#ifndef LMP_PAIR_BUCK6D_COUL_GAUSS_LONG_H +#define LMP_PAIR_BUCK6D_COUL_GAUSS_LONG_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairBuck6dCoulGaussLong : public Pair { + public: + PairBuck6dCoulGaussLong(class LAMMPS *); + virtual ~PairBuck6dCoulGaussLong(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + void write_data(FILE *); + void write_data_all(FILE *); + double single(int, int, int, int, double, double, double, double &); + void *extract(const char *, int &); + + protected: + double cut_lj_global; + double **cut_lj,**cut_ljsq; + double **alpha_ij; + double **buck6d1,**buck6d2,**buck6d3,**buck6d4,**offset; + double cut_coul, cut_coulsq; + double vdwl_smooth, coul_smooth; + double c0_c,c1_c,c2_c,c3_c,c4_c,c5_c,rsmooth_sq_c; + double **c0,**c1,**c2,**c3,**c4,**c5,**rsmooth_sq; + double g_ewald; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair style lj/cut/coul/dsf requires atom attribute q + +The atom style defined does not have these attributes. + +*/ From 5212e95787eedd71c6f50be0ebf91201217fb48b Mon Sep 17 00:00:00 2001 From: Hendrik Heenen Date: Sun, 21 Jan 2018 13:34:02 +0100 Subject: [PATCH 2/8] added src/USER-MOFFF/README --- src/USER-MOFFF/README | 32 ++++++++++++++++++++++++++++++++ 1 file changed, 32 insertions(+) create mode 100644 src/USER-MOFFF/README diff --git a/src/USER-MOFFF/README b/src/USER-MOFFF/README new file mode 100644 index 0000000000..1cc74392dc --- /dev/null +++ b/src/USER-MOFFF/README @@ -0,0 +1,32 @@ +This Package implements pair, angle and improper styles needed to employ +the MOF-FF force field by Schmid and coworkers with LAMMPS. +MOF-FF is a first principles derived force field with the primary aim +to simulate MOFs and related porous framework materials, using spherical +Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B +2013, 250, 1128-1141. +For the usage of MOF-FF see the example in the example directory as +well as the "MOF+" website (https://www.mofplus.org/content/show/MOF-FF). +The package provides the following features: + +* a dispersion damped Buckhingham potential with spherical Gaussian type +charges (dsf and long-range treatment of charges) + +* a modified angle/class2 including 6th order polynomial + +* a modified angle/cosine style which adds a dispersion damped Buckhingham +1-3 interaction analog to the dihedral/charmm style + +* an improper style following the Wilson-Decius definition of the +out-of-plane angle + +See the file doc/drude_tutorial.html for getting started. +See the doc pages for "pair_style buck6d/coul/gauss", "anlge_style class2", +"angle_style cosine/buck6d", and "improper_style inversion/harmonic" +commands to get started. Also see the above mentioned website and +literature for further documentation about the force field. + +There are example scripts for using this force field in examples/USER/mofff. + +The creators of this package are Hendrik Heenen (hendrik.heenen at mytum.de) +and Rochus Schmid (rochus.schmid at rub.de). Contact them directly if you +have questions. From 3f967e3d84c92fd92d860c9e03fc2028a4a5b623 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 21 Jan 2018 08:10:38 -0700 Subject: [PATCH 3/8] cmake: add USER-MOFFF --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 478785b3cb..dabe789f12 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -104,7 +104,7 @@ set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC - USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD + USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM) set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) foreach(PKG ${DEFAULT_PACKAGES}) From cc54848f7b7bf75620fba0743e77805e86670100 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Feb 2018 18:40:17 +0100 Subject: [PATCH 4/8] adapt to current manual conventions --- doc/src/Section_packages.txt | 16 +++++----------- 1 file changed, 5 insertions(+), 11 deletions(-) diff --git a/doc/src/Section_packages.txt b/doc/src/Section_packages.txt index cf2a7bbbe7..efbe5a4305 100644 --- a/doc/src/Section_packages.txt +++ b/doc/src/Section_packages.txt @@ -138,7 +138,7 @@ Package, Description, Doc page, Example, Library "USER-MESO"_#USER-MESO, mesoscale DPD models, "pair_style edpd"_pair_meso.html, USER/meso, - "USER-MGPT"_#USER-MGPT, fast MGPT multi-ion potentials, "pair_style mgpt"_pair_mgpt.html, USER/mgpt, - "USER-MISC"_#USER-MISC, single-file contributions, USER-MISC/README, USER/misc, - -"USER-MOFFF"_#USER-MOFFF, styles for "MOF-FF"_MOF+ force field, "pair_style buck6d/coul/gauss"_pair_buck6d_coul_gauss.html, USER/mofff, - +"USER-MOFFF"_#USER-MOFFF, styles for "MOF-FF"_MOFplus force field, "pair_style buck6d/coul/gauss"_pair_buck6d_coul_gauss.html, USER/mofff, - "USER-MOLFILE"_#USER-MOLFILE, "VMD"_vmd_home molfile plug-ins,"dump molfile"_dump_molfile.html, -, ext "USER-NETCDF"_#USER-NETCDF, dump output via NetCDF,"dump netcdf"_dump_netcdf.html, -, ext "USER-OMP"_#USER-OMP, OpenMP-enabled styles,"Section 5.3.4"_accelerate_omp.html, "Benchmarks"_http://lammps.sandia.gov/bench.html, - @@ -2271,31 +2271,25 @@ to simulate MOFs and related porous framework materials, using spherical Gaussian charges. It is described in S. Bureekaew et al., Phys. Stat. Sol. B 2013, 250, 1128-1141. For the usage of MOF-FF see the example in the example directory as -well as the "MOF+"_MOF+ website. +well as the "MOF+"_MOFplus website. -:link(MOF+,https://www.mofplus.org/content/show/MOF-FF) +:link(MOFplus,https://www.mofplus.org/content/show/MOF-FF) [Author:] Hendrik Heenen (Technical U of Munich), Rochus Schmid (Ruhr-University Bochum). [Install or un-install:] -To install via make or Make.py: - make yes-user-mofff make machine :pre -Make.py -p user-mofff -a machine :pre - -To un-install via make or Make.py: - make no-user-mofff make machine :pre -Make.py -p ^user-mofff -a machine :pre - [Supporting info:] +src/USER-MOFFF: filenames -> commands +src/USER-MOFFF/README "pair_style buck6d/coul/gauss"_pair_buck6d_coul_gauss.html "angle_style class2"_angle_class2.html "angle_style cosine/buck6d"_angle_cosine_buck6d.html From 080ce422ae9dd3437e3daea7406cf7ee5c619bc3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Feb 2018 18:40:28 +0100 Subject: [PATCH 5/8] correct incorrect reference --- doc/src/angle_class2.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/angle_class2.txt b/doc/src/angle_class2.txt index 5c17bfc2ea..d4330139c9 100644 --- a/doc/src/angle_class2.txt +++ b/doc/src/angle_class2.txt @@ -95,7 +95,7 @@ LAMMPS"_Section_start.html#start_3 section for more info. You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the "-suffix command-line -switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can +switch"_Section_start.html#start_6 when you invoke LAMMPS, or you can use the "suffix"_suffix.html command in your input script. See "Section 5"_Section_accelerate.html of the manual for From b70149e86a71162ee7a417937ede8fc6eba2c68d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Feb 2018 18:50:25 +0100 Subject: [PATCH 6/8] include added docpages in toctrees for sphinx --- doc/src/angles.txt | 1 + doc/src/impropers.txt | 1 + doc/src/pairs.txt | 1 + 3 files changed, 3 insertions(+) diff --git a/doc/src/angles.txt b/doc/src/angles.txt index ff1f68d45a..3e91ba9917 100644 --- a/doc/src/angles.txt +++ b/doc/src/angles.txt @@ -8,6 +8,7 @@ Angle Styles :h1 angle_charmm angle_class2 angle_cosine + angle_cosine_buck6d angle_cosine_delta angle_cosine_periodic angle_cosine_shift diff --git a/doc/src/impropers.txt b/doc/src/impropers.txt index ced6128879..ca6c839c95 100644 --- a/doc/src/impropers.txt +++ b/doc/src/impropers.txt @@ -12,6 +12,7 @@ Improper Styles :h1 improper_fourier improper_harmonic improper_hybrid + improper_inversion_harmonic improper_none improper_ring improper_umbrella diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index f1c4e77041..4cfec10e50 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -17,6 +17,7 @@ Pair Styles :h1 pair_brownian pair_buck pair_buck_long + pair_buck6d_coul_gauss pair_charmm pair_class2 pair_colloid From 3e0cb9b463b38ead8226e486d9e5cabbaf749e2d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 1 Feb 2018 18:56:10 +0100 Subject: [PATCH 7/8] rename examples to match usual naming conventions and add reference output. --- examples/USER/mofff/{hkust1.in => in.hkust1} | 0 .../mofff/{hkust1_long.in => in.hkust1_long} | 0 examples/USER/mofff/log.17Jan18.hkust1.g++.1 | 166 +++++++++++++++++ examples/USER/mofff/log.17Jan18.hkust1.g++.4 | 166 +++++++++++++++++ .../USER/mofff/log.17Jan18.hkust1_long.g++.1 | 175 ++++++++++++++++++ .../USER/mofff/log.17Jan18.hkust1_long.g++.4 | 175 ++++++++++++++++++ 6 files changed, 682 insertions(+) rename examples/USER/mofff/{hkust1.in => in.hkust1} (100%) rename examples/USER/mofff/{hkust1_long.in => in.hkust1_long} (100%) create mode 100644 examples/USER/mofff/log.17Jan18.hkust1.g++.1 create mode 100644 examples/USER/mofff/log.17Jan18.hkust1.g++.4 create mode 100644 examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 create mode 100644 examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 diff --git a/examples/USER/mofff/hkust1.in b/examples/USER/mofff/in.hkust1 similarity index 100% rename from examples/USER/mofff/hkust1.in rename to examples/USER/mofff/in.hkust1 diff --git a/examples/USER/mofff/hkust1_long.in b/examples/USER/mofff/in.hkust1_long similarity index 100% rename from examples/USER/mofff/hkust1_long.in rename to examples/USER/mofff/in.hkust1_long diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.1 b/examples/USER/mofff/log.17Jan18.hkust1.g++.1 new file mode 100644 index 0000000000..13074b5054 --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1.g++.1 @@ -0,0 +1,166 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/dsf, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 21.23 | 21.23 | 21.23 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -11833.81 343.7619 -11490.048 -5.8508834 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.537e-07 | | |100.00 + +Nlocal: 624 ave 624 max 624 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4464 ave 4464 max 4464 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 115368 ave 115368 max 115368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/mofff/log.17Jan18.hkust1.g++.4 b/examples/USER/mofff/log.17Jan18.hkust1.g++.4 new file mode 100644 index 0000000000..bba6ff5c2e --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1.g++.4 @@ -0,0 +1,166 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ + +pair_style buck6d/coul/gauss/dsf 0.9000 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/dsf, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 20.68 | 20.68 | 20.68 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -11833.81 343.7619 -11490.048 -5.8508834 +Loop time of 2.20537e-06 on 4 procs for 0 steps with 624 atoms + +0.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 2.205e-06 | | |100.00 + +Nlocal: 156 ave 156 max 156 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2718 ave 2718 max 2718 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 28842 ave 28870 max 28814 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 new file mode 100644 index 0000000000..8f5d33c067 --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.1 @@ -0,0 +1,175 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ +kspace_style ewald 1.0e-6 + +pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Ewald initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.267593 + estimated absolute RMS force accuracy = 0.000333665 + estimated relative force accuracy = 1.00482e-06 + KSpace vectors: actual max1d max3d = 1054 8 2456 + kxmax kymax kzmax = 8 8 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/long, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 34.64 | 34.64 | 34.64 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -16541.109 343.7619 -16197.347 -629.64956 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 624 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.537e-07 | | |100.00 + +Nlocal: 624 ave 624 max 624 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4464 ave 4464 max 4464 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 115368 ave 115368 max 115368 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 new file mode 100644 index 0000000000..8201f7da00 --- /dev/null +++ b/examples/USER/mofff/log.17Jan18.hkust1_long.g++.4 @@ -0,0 +1,175 @@ +LAMMPS (17 Jan 2018) +clear +units real +boundary p p p +atom_style full +read_data hkust1.data + triclinic box = (0 0 0) to (26.4408 26.4408 26.4408) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 624 atoms + scanning bonds ... + 5 = max bonds/atom + scanning angles ... + 10 = max angles/atom + scanning dihedrals ... + 32 = max dihedrals/atom + scanning impropers ... + 2 = max impropers/atom + reading bonds ... + 792 bonds + reading angles ... + 1536 angles + reading dihedrals ... + 2688 dihedrals + reading impropers ... + 288 impropers + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 20 = max # of 1-4 neighbors + 17 = max # of special neighbors + +neighbor 2.0 bin + + +# ------------------------ MOF-FF FORCE FIELD ------------------------------ +kspace_style ewald 1.0e-6 + +pair_style buck6d/coul/gauss/long 0.9 0.9 12.0000 + +pair_coeff 1 1 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW +pair_coeff 1 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 1 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 1 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 1 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 1 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c3@ph)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 2 2 10304 3.0612245 457.17971 4.5218516 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene +pair_coeff 2 3 6157.8178 3.4682081 129.19572 0.78772886 0.73006542 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 2 4 23689.598 2.8436019 1636.052 12.696549 0.42066711 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 2 5 10576.399 3.1746032 377.27092 2.7176691 0.61999948 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 2 6 10304 3.0769231 443.36171 4.2093581 0.60800971 # buck6d->(c3_c2h1@ph)|benzene/gaussian->(c3_c2h1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 3 3 3680 4 32.805 0.10690769 0.9771554 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene +pair_coeff 3 4 14157.243 3.1914894 489.18197 2.5231391 0.45538909 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 3 5 6320.6076 3.6144578 103.50278 0.44181916 0.75109952 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 3 6 6157.8178 3.4883721 124.7792 0.72632262 0.73006542 # buck6d->(h1_c1@ph)|benzene/gaussian->(h1_c1@ph)|benzene <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 4 4 54464 2.6548673 5679.4311 33.208515 0.34105936 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW +pair_coeff 4 5 24315.863 2.9411765 1371.5617 7.9168726 0.42457748 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 4 6 23689.598 2.8571429 1590.0769 11.87959 0.42066711 # buck6d->(cu5_cu1o4@cu2)|CuPW/gaussian->(cu5_cu1o4@cu2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 5 5 10856 3.2967033 308.7755 1.6022517 0.63272774 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW +pair_coeff 5 6 10576.399 3.1914894 365.45138 2.5231391 0.61999948 # buck6d->(o2_c1cu1@co2)|CuPW/gaussian->(o2_c1cu1@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW +pair_coeff 6 6 10304 3.0927835 429.89352 3.9170177 0.60800971 # buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW <--> buck6d->(c3_c1o2@co2)|CuPW/gaussian->(c3_c1o2@co2)|CuPW + +bond_style hybrid class2 morse + +bond_coeff 5 morse 50.000000 1.451345 1.914000 # morse->(cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +bond_coeff 4 class2 2.536000 75.465060 -192.435903 286.248406 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2)|CuPW +bond_coeff 3 class2 1.094000 390.634200 -996.117210 1481.724350 # mm3->(c3_c2h1@ph,h1_c1@ph)|benzene +bond_coeff 6 class2 1.278000 585.591600 -1493.258580 2221.222138 # mm3->(c3_c1o2@co2,o2_c1cu1@co2)|CuPW +bond_coeff 1 class2 1.394000 509.335200 -1298.804760 1931.972080 # mm3->(c3_c2h1@ph,c3_c2h1@ph)|benzene +bond_coeff 2 class2 1.485000 360.635220 -919.619811 1367.934469 # mm3->(c3_c1o2@co2,c3_c3@ph)|CuPW + +angle_style hybrid class2/p6 cosine/buck6d + +angle_coeff 2 class2/p6 117.711000 57.408120 -46.049402 10.553745 -7.558563 13.610890 # mm3->(c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +angle_coeff 2 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 2 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 6 class2/p6 126.814000 13.740540 -11.021849 2.526022 -1.809130 3.257744 # mm3->(c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +angle_coeff 6 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 6 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 7 class2/p6 123.490000 111.075360 -89.098091 20.419778 -14.624589 26.334856 # mm3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 7 class2/p6 bb 14.244120 1.278000 1.278000 +angle_coeff 7 class2/p6 ba 3.309240 3.309240 1.278000 1.278000 +angle_coeff 1 class2/p6 127.050000 53.307540 -42.760159 9.799907 -7.018666 12.638684 # mm3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +angle_coeff 1 class2/p6 bb 71.796120 1.394000 1.394000 +angle_coeff 1 class2/p6 ba 6.762360 6.762360 1.394000 1.394000 +angle_coeff 4 class2/p6 84.336000 29.351520 -23.544055 5.395900 -3.864529 6.958951 # mm3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +angle_coeff 4 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 4 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 3 class2/p6 120.350000 36.185820 -29.026127 6.652298 -4.764358 8.579296 # mm3->(c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +angle_coeff 3 class2/p6 bb 93.378120 1.394000 1.094000 +angle_coeff 3 class2/p6 ba -25.179000 53.523360 1.394000 1.094000 +angle_coeff 8 class2/p6 115.098000 79.493700 -63.765149 14.613896 -10.466432 18.847160 # mm3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2)|CuPW +angle_coeff 8 class2/p6 bb 0.0 1.0 1.0 +angle_coeff 8 class2/p6 ba 0.0 0.0 1.0 1.0 +angle_coeff 5 cosine/buck6d 1.978350 4 180.000000 #1.0 # fourier->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW + +dihedral_style opls + +dihedral_coeff 3 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 9 0.000000 4.528000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 8 0.000000 0.000000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW +dihedral_coeff 5 0.000000 1.741000 0.000000 0.000000 # cos3->(o2_c1cu1@co2,c3_c1o2@co2,c3_c3@ph,c3_c2h1@ph)|CuPW +dihedral_coeff 2 0.000000 6.316000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene +dihedral_coeff 1 0.000000 4.379000 0.000000 0.000000 # cos3->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph)|benzene +dihedral_coeff 6 0.000000 0.000000 0.000000 0.609000 # cos4->(o2_c1cu1@co2,cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2)|CuPW +dihedral_coeff 4 0.000000 0.000000 0.000000 0.000000 # cos3->(h1_c1@ph,c3_c2h1@ph,c3_c3@ph,c3_c1o2@co2)|CuPW +dihedral_coeff 10 0.000000 0.000000 0.000000 0.000000 # cos3->(c3_c3@ph,c3_c1o2@co2,o2_c1cu1@co2,cu5_cu1o4@cu2)|CuPW +dihedral_coeff 7 0.000000 0.000000 0.000000 0.000000 # cos3->(cu5_cu1o4@cu2,cu5_cu1o4@cu2,o2_c1cu1@co2,c3_c1o2@co2)|CuPW + +improper_style inversion/harmonic + +improper_coeff 1 18.776340 0.000000 # harm->(c3_c3@ph,c3_c2h1@ph,c3_c2h1@ph,c3_c1o2@co2)|CuPW +improper_coeff 3 41.005800 0.000000 # harm->(c3_c1o2@co2,c3_c3@ph,o2_c1cu1@co2,o2_c1cu1@co2)|CuPW +improper_coeff 2 4.100580 0.000000 # harm->(c3_c2h1@ph,c3_c2h1@ph,c3_c2h1@ph,h1_c1@ph)|benzene + +special_bonds lj 0.0 0.0 1.0 coul 1.0 1.0 1.0 + 5 = max # of 1-2 neighbors + 8 = max # of 1-3 neighbors + 17 = max # of special neighbors + +# ------------------------ MOF-FF FORCE FIELD END -------------------------- + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +Ewald initialization ... +WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + G vector (1/distance) = 0.267593 + estimated absolute RMS force accuracy = 0.000333665 + estimated relative force accuracy = 1.00482e-06 + KSpace vectors: actual max1d max3d = 1054 8 2456 + kxmax kymax kzmax = 8 8 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair buck6d/coul/gauss/long, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +WARNING: Inconsistent image flags (../domain.cpp:786) +Per MPI rank memory allocation (min/avg/max) = 34.1 | 34.1 | 34.1 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -16541.109 343.7619 -16197.347 -629.64956 +Loop time of 6.13928e-06 on 4 procs for 0 steps with 624 atoms + +0.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Kspace | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 6.139e-06 | | |100.00 + +Nlocal: 156 ave 156 max 156 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2718 ave 2718 max 2718 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 28842 ave 28870 max 28814 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 115368 +Ave neighs/atom = 184.885 +Ave special neighs/atom = 7.46154 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 From bfcb71a8bee08f3070414891f0f8f7a5c056f495 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 2 Feb 2018 09:27:09 +0100 Subject: [PATCH 8/8] add package file to .gitignore --- src/.gitignore | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 6ffc34cfe7..f6cb63f613 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -134,6 +134,10 @@ /angle_charmm.h /angle_class2.cpp /angle_class2.h +/angle_class2_p6.cpp +/angle_class2_p6.h +/angle_cosine_buck6d.cpp +/angle_cosine_buck6d.h /angle_cosine.cpp /angle_cosine.h /angle_cosine_delta.cpp @@ -604,6 +608,8 @@ /improper_harmonic.h /improper_hybrid.cpp /improper_hybrid.h +/improper_inversion_harmonic.cpp +/improper_inversion_harmonic.h /improper_ring.cpp /improper_ring.h /improper_umbrella.cpp @@ -649,6 +655,10 @@ /pair_buck_coul.h /pair_buck_long_coul_long.cpp /pair_buck_long_coul_long.h +/pair_buck6d_coul_gauss_dsf.cpp +/pair_buck6d_coul_gauss_dsf.h +/pair_buck6d_coul_gauss_long.cpp +/pair_buck6d_coul_gauss_long.h /pair_cdeam.cpp /pair_cdeam.h /pair_cg_cmm.cpp