Gaussian 16 GINC-GALAXY005 SI091KUNI B10I9 meta OC ES64L-G16RevC.01 9-Jun-2020 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 21 21 145 145 1422 (5D, 7F) def2QZVPP 57 57 C1[X(CB10I9O)] C1[X(CB10I9O)] RB3LYP def2QZVPP FOpt # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldispersion=gd3bj temperature=0 1278.2603299999998 -1 1 AuxInfo=1/0/N:21,1,10,2,5,8,4,3,6,9,7,19,18,14,16,15,12,11,13,17,20/E:(4,5)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:1.1,2.5,3.5,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6/rA:21B5B6B6B6B6B6B6B6B6B5IIIIIIIIIOC1/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s2;s8;s5;s9;s10;s1;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/g16 /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l1.exe "/scratch_zfsvol/tmp/g16/si091kuni/B10I9_meta_OC_b3lyp_def2qzvpp/Gau-32417.inp" -scrdir="/scratch_zfsvol/tmp/g16/si091kuni/B10I9_meta_OC_b3lyp_def2qzvpp/" NPROC=24 MEM=90GB CHK=/nfs/user/si091kuni/g16/chk/B10I9_meta_OC_b3lyp_def2qzvpp.chk # opt=(tight,calcFC) freq=noraman b3lyp pop=npa def2qzvpp empiricaldis 1/7=10,10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=45,7=202,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7/10=1,25=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=45,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/7=10,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 B10I9 meta OC Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 20 2 3 4 5 19 4 5 6 8 14 4 5 7 9 11 6 7 12 8 9 16 7 8 10 13 9 10 20 9 10 15 10 17 18 21 1.6935 1.6783 1.6783 1.6935 2.1381 1.8251 1.8478 1.8068 1.8228 2.1622 1.8685 1.8251 1.7874 1.8348 2.168 1.8348 1.7874 2.168 1.8228 1.8068 2.1622 1.8236 1.8367 1.7061 2.162 1.8236 1.6843 1.4943 1.8367 1.6911 2.1549 1.7061 2.1621 2.1422 1.1154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 19 19 5 19 19 6 8 14 5 8 14 6 14 14 14 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 16 3 9 16 8 16 16 16 7 10 13 8 10 13 8 13 13 13 6 10 20 9 10 20 9 20 20 20 9 10 15 6 10 15 9 15 15 15 8 10 17 7 10 17 8 17 17 17 9 18 8 18 18 18 101.1471 130.2054 128.6474 101.1471 128.6474 130.2054 112.5703 111.781 118.5633 90.3246 102.8244 130.5984 102.5153 130.8922 119.8382 120.2531 109.6286 111.9101 121.1927 89.6754 101.9907 128.5406 100.1313 135.6296 118.0076 120.4501 111.9101 109.6287 121.1927 89.6754 100.1314 135.6296 101.9908 128.5406 120.45 118.0076 111.781 112.5703 118.5633 90.3246 102.5153 130.8922 102.8244 130.5984 120.2531 119.8382 99.4637 111.9268 122.3655 101.9072 111.5608 120.1049 88.0745 131.2495 132.5888 117.7915 105.6841 115.0196 119.459 105.684 115.0196 119.459 92.3316 128.9475 128.9476 115.0269 102.3311 111.8539 122.1047 102.3311 111.8539 122.1047 91.4843 129.7274 129.7274 116.3533 101.9072 111.5609 120.1049 99.4637 111.9269 122.3655 88.0746 131.2495 132.5888 117.7915 100.8944 129.5103 97.8395 129.0104 133.1502 129.5103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A93 A94 7 7 20 20 21 21 11 11 -1 -2 182.2138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 3 3 3 19 19 19 2 2 2 19 19 19 5 5 5 19 19 19 4 4 4 19 19 19 5 5 5 8 8 8 14 14 14 4 4 4 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 16 16 16 1 1 1 2 2 2 16 16 16 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 20 20 20 3 3 4 4 20 20 2 2 2 6 6 6 15 15 15 2 2 5 5 15 15 3 3 5 5 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 6 8 14 6 8 14 7 9 11 7 9 11 6 7 12 6 7 12 8 9 16 8 9 16 3 7 12 3 7 12 3 7 12 3 9 16 3 9 16 3 9 16 7 10 13 7 10 13 7 10 13 9 10 15 9 10 15 9 10 15 2 6 12 2 6 12 2 6 12 2 8 16 2 8 16 2 8 16 6 10 20 6 10 20 6 10 20 8 10 17 8 10 17 8 10 17 8 10 13 8 10 13 8 10 13 9 10 20 9 10 20 9 10 20 6 10 15 6 10 15 6 10 15 7 10 17 7 10 17 7 10 17 3 9 20 3 9 20 3 9 20 5 9 15 5 9 15 5 9 15 9 18 9 18 9 18 5 8 17 5 8 17 5 8 17 8 18 8 18 8 18 3 7 17 3 7 17 3 7 17 7 18 7 18 7 18 6 18 6 18 6 18 -33.82 32.4206 179.0647 146.0781 -147.6812 -1.0372 32.5938 -32.502 175.6046 -147.3066 147.5976 -4.2957 32.5021 -32.5938 -175.6047 -147.5975 147.3066 4.2957 -32.4207 33.8199 -179.0647 147.6812 -146.0782 1.0372 0.0 57.8595 -152.2786 -58.7649 -0.9054 148.9564 150.1166 -152.0239 -2.162 0.0 -59.9822 149.9707 59.9821 0.0 -150.0471 -149.9707 150.0471 0.0 20.9646 78.9644 -132.8047 -38.1774 19.8224 168.0533 167.6152 -134.385 13.8459 -20.2025 -80.0562 135.2326 38.9108 -20.9428 -165.6541 -166.2119 133.9344 -10.7768 0.0 -58.3151 155.4249 58.3151 0.0 -146.2601 -155.4249 146.26 0.0 0.0 58.7649 -150.1166 -57.8595 0.9055 152.0239 152.2786 -148.9565 2.162 -20.8037 -82.399 134.4907 38.288 -23.3073 -166.4176 -165.1451 133.2595 -9.8508 20.6055 79.4684 -136.5719 -37.5269 21.336 165.2956 172.7343 -128.4028 15.5568 -20.6056 -79.4683 136.5719 37.5269 -21.3359 -165.2957 -172.7343 128.4029 -15.5569 20.8037 82.399 -134.4907 -38.288 23.3073 166.4176 165.1452 -133.2595 9.8508 20.2026 80.0562 -135.2326 -38.9108 20.9428 165.654 166.2119 -133.9344 10.7768 -20.9646 -78.9644 132.8047 38.1774 -19.8224 -168.0533 -167.6152 134.385 -13.8459 0.0412 60.6052 -152.0589 -59.1412 1.4228 148.7587 150.2696 -149.1664 -1.8305 0.1035 -58.6252 152.8533 57.3167 -1.412 -149.9334 -152.7815 148.4898 -0.0317 -31.3236 151.8254 33.9792 -142.8717 178.8546 2.0037 -0.0413 59.1412 -150.2696 -60.6052 -1.4228 149.1664 152.0589 -148.7587 1.8305 35.2275 -144.7725 -35.2275 144.7725 180.0 0.0 -0.1035 -57.3167 152.7815 58.6252 1.412 -148.4898 -152.8533 149.9334 0.0317 33.1006 -146.8994 -33.1006 146.8994 180.0 0.0 -33.9793 142.8717 31.3236 -151.8254 -178.8546 -2.0036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1800 A 1422 A 2724 1800 4668.5365872739 21 1.00e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00692 0.00767 0.00992 0.01021 0.01027 0.01038 0.01102 0.01132 0.01227 0.01267 0.01347 0.01360 0.01380 0.01419 0.01437 0.01529 0.01712 0.01771 0.01827 0.01974 0.02055 0.02162 0.02170 0.02306 0.02405 0.02502 0.02548 0.02568 0.03957 0.04060 0.04136 0.04198 0.04255 0.05404 0.05500 0.05691 0.06385 0.06561 0.08248 0.08488 0.08577 0.09047 0.09133 0.09930 0.10169 0.13542 0.13823 0.13871 0.13988 0.14073 0.14170 0.14290 0.14479 0.15252 0.15340 1.20020 -1.41297166e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 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2.34625 0.68773 -0.41109 -2.91380 -2.86988 2.31449 -0.18822 0.37370 1.39493 -2.37743 -0.65158 0.36964 2.88047 3.03220 -2.22977 0.28106 -0.37370 -1.39493 2.37743 0.65158 -0.36964 -2.88047 -3.03220 2.22977 -0.28106 0.33541 1.43423 -2.34625 -0.68773 0.41109 2.91380 2.86988 -2.31449 0.18822 0.35192 1.39360 -2.35469 -0.67531 0.36637 2.90127 2.89987 -2.34164 0.19326 -0.37305 -1.37424 2.31450 0.65765 -0.34354 -2.93800 -2.92940 2.35259 -0.24186 -0.01837 1.06286 -2.63324 -1.05319 0.02804 2.61512 2.60243 -2.59953 -0.01244 0.01006 -1.01388 2.66588 0.99650 -0.02744 -2.63086 -2.66692 2.59232 -0.01111 -0.54681 2.71828 0.59201 -2.42609 3.11671 0.09861 0.01837 1.05319 -2.60243 -1.06286 -0.02804 2.59953 2.63324 -2.61512 0.01244 0.62461 -2.51698 -0.62461 2.51698 -3.14159 0.00000 -0.01006 -0.99650 2.66692 1.01388 0.02744 -2.59232 -2.66588 2.63086 0.01111 0.57541 -2.56618 -0.57541 2.56618 3.14159 0.00000 -0.59201 2.42609 0.54681 -2.71828 -3.11671 -0.09861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000058 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.213022e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 20 2 3 4 5 19 4 5 6 8 14 4 5 7 9 11 6 7 12 8 9 16 7 8 10 13 9 10 20 9 10 15 10 17 18 21 1.6938 1.6789 1.6789 1.6938 2.1409 1.8335 1.8514 1.8085 1.8291 2.1627 1.8465 1.8335 1.7672 1.8411 2.1666 1.8411 1.7672 2.1666 1.8291 1.8085 2.1627 1.8022 1.8379 1.6993 2.1613 1.8022 1.6597 1.5178 1.8379 1.6805 2.16 1.6993 2.1613 2.1413 1.1395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 19 19 5 19 19 6 8 14 5 8 14 6 14 14 14 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 16 3 9 16 8 16 16 16 7 10 13 8 10 13 8 13 13 13 6 10 20 9 10 20 9 20 20 20 9 10 15 6 10 15 9 15 15 15 8 10 17 7 10 17 8 17 17 17 9 18 8 18 18 18 101.076 130.1261 128.7949 101.076 128.7949 130.1261 112.6001 111.7677 118.3396 89.9236 102.5256 130.7595 102.4714 130.952 119.9699 120.5299 109.4646 111.6957 121.6964 90.0764 102.325 128.03 99.2037 136.1007 118.1612 120.1825 111.6957 109.4646 121.6964 90.0764 99.2037 136.1007 102.325 128.03 120.1825 118.1612 111.7677 112.6001 118.3396 89.9236 102.4714 130.952 102.5256 130.7595 120.5298 119.9699 98.8468 111.678 122.3734 101.8888 110.9352 120.1727 87.3236 131.8841 132.7463 118.1957 107.1628 116.7006 117.5714 107.1628 116.7006 117.5714 93.8319 128.489 128.489 115.3243 102.2012 111.5649 121.8191 102.2012 111.5649 121.8191 91.4768 129.9226 129.9226 117.0922 101.8888 110.9352 120.1727 98.8468 111.678 122.3734 87.3236 131.8841 132.7463 118.1957 101.53 129.0206 97.6023 126.6628 135.735 129.0206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 7 20 21 11 -1 183.4467 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 3 3 3 19 19 19 2 2 2 19 19 19 5 5 5 19 19 19 4 4 4 19 19 19 5 5 5 8 8 8 14 14 14 4 4 4 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 16 16 16 1 1 1 2 2 2 16 16 16 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 20 20 20 3 3 4 4 20 20 2 2 2 6 6 6 15 15 15 2 2 5 5 15 15 3 3 5 5 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 6 8 14 6 8 14 7 9 11 7 9 11 6 7 12 6 7 12 8 9 16 8 9 16 3 7 12 3 7 12 3 7 12 3 9 16 3 9 16 3 9 16 7 10 13 7 10 13 7 10 13 9 10 15 9 10 15 9 10 15 2 6 12 2 6 12 2 6 12 2 8 16 2 8 16 2 8 16 6 10 20 6 10 20 6 10 20 8 10 17 8 10 17 8 10 17 8 10 13 8 10 13 8 10 13 9 10 20 9 10 20 9 10 20 6 10 15 6 10 15 6 10 15 7 10 17 7 10 17 7 10 17 3 9 20 3 9 20 3 9 20 5 9 15 5 9 15 5 9 15 9 18 9 18 9 18 5 8 17 5 8 17 5 8 17 8 18 8 18 8 18 3 7 17 3 7 17 3 7 17 7 18 7 18 7 18 6 18 6 18 6 -33.2146 32.913 179.7209 146.1899 -147.6824 -0.8745 31.109 -33.2902 174.8703 -148.3068 147.294 -4.5455 33.2902 -31.109 -174.8703 -147.294 148.3068 4.5455 -32.913 33.2146 -179.7209 147.6824 -146.1899 0.8745 0.0 58.0606 -152.8578 -58.7535 -0.6929 148.3887 149.7857 -152.1537 -3.0721 0.0 -59.9292 149.6885 59.9292 0.0 -150.3822 -149.6885 150.3822 0.0 21.3739 78.7378 -132.6109 -37.6804 19.6835 168.3348 167.8424 -134.7937 13.8576 -20.1635 -79.8473 134.9135 38.6925 -20.9913 -166.2305 -166.1501 134.1662 -11.073 0.0 -58.1688 156.3225 58.1688 0.0 -145.5087 -156.3225 145.5087 0.0 0.0 58.7535 -149.7857 -58.0606 0.6929 152.1537 152.8578 -148.3887 3.0721 -19.2178 -82.1758 134.4298 39.4039 -23.5541 -166.9485 -164.4318 132.6102 -10.7842 21.4114 79.9234 -136.2168 -37.333 21.1789 165.0387 173.7319 -127.7562 16.1037 -21.4114 -79.9234 136.2168 37.333 -21.1789 -165.0387 -173.7319 127.7562 -16.1036 19.2178 82.1758 -134.4299 -39.4039 23.5541 166.9484 164.4318 -132.6102 10.7841 20.1635 79.8472 -134.9135 -38.6925 20.9913 166.2305 166.1501 -134.1662 11.073 -21.3739 -78.7378 132.6109 37.6804 -19.6835 -168.3348 -167.8424 134.7937 -13.8576 -1.0524 60.8975 -150.8734 -60.3435 1.6064 149.8355 149.1083 -148.9418 -0.7127 0.5766 -58.0911 152.7435 57.0955 -1.5722 -150.7376 -152.8035 148.5288 -0.6366 -31.3296 155.7452 33.9196 -139.0056 178.5742 5.649 1.0524 60.3435 -149.1083 -60.8975 -1.6064 148.9418 150.8734 -149.8355 0.7127 35.7875 -144.2125 -35.7875 144.2125 -180.0 0.0 -0.5766 -57.0955 152.8035 58.0911 1.5722 -148.5288 -152.7435 150.7376 0.6366 32.9685 -147.0315 -32.9685 147.0315 180.0 0.0 -33.9196 139.0056 31.3296 -155.7452 -178.5742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1278.2603299999998 AuxInfo=1/0/N:21,1,10,2,5,8,4,3,6,9,7,19,18,14,16,15,12,11,13,17,20/E:(4,5)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:1.1,2.5,3.5,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6/rA:21B5B6B6B6B6B6B6B6B6B5IIIIIIIIIOC1/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s2;s8;s5;s9;s10;s1;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.693542 0.000000 1.678310 2.604574 0.000000 1.678309 1.825150 1.868495 0.000000 1.693542 1.847814 1.825150 2.604573 0.000000 2.912299 1.806800 2.877913 1.834827 2.850597 0.000000 2.833150 2.770109 1.787360 1.787359 2.770109 1.823590 0.000000 2.912310 1.822789 2.851424 2.851424 1.822789 1.836679 2.544366 0.000000 2.912299 2.850596 1.834827 2.877912 1.806799 2.630881 1.823590 1.836678 0.000000 3.684427 2.911587 2.928818 2.928817 2.911587 1.706064 1.684310 1.691116 1.706064 0.000000 3.359416 4.704556 2.167960 3.638572 3.699758 4.911394 3.396166 4.935466 3.478286 4.729872 0.000000 3.359416 3.699758 3.638573 2.167960 4.704556 3.478286 3.396166 4.935466 4.911394 4.729872 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7.05963 7.09015 7.22399 7.32531 7.37418 7.39735 7.41451 7.42532 7.45171 7.52097 7.55938 7.57510 7.70949 8.18949 8.33676 8.34613 8.75000 8.75223 9.11091 9.11495 9.77693 10.19014 10.19287 10.65415 10.67801 10.89621 10.97160 10.97218 11.47201 11.48029 11.51670 11.51884 11.52246 11.52500 11.52650 11.52787 11.53028 11.53312 11.53499 11.53881 11.53892 11.54095 11.54230 11.54346 11.55013 11.55427 11.55564 11.56065 11.58778 11.59574 11.60272 11.60532 11.60548 11.61251 11.61417 11.62138 11.62145 11.62667 11.62935 11.63019 11.63358 11.63849 11.63982 11.64176 11.64246 11.66164 11.70910 11.71902 11.71990 11.72262 11.72561 11.72776 11.72786 11.73182 11.73477 11.73825 11.74328 11.74986 11.74993 11.75850 11.76043 11.76250 11.77261 11.77607 11.85689 11.89503 11.90322 11.90668 11.92307 11.93809 11.94267 11.98072 11.98928 12.23408 12.25630 12.27788 12.29909 13.18599 13.65720 13.68243 14.45936 14.98185 15.00553 15.03421 15.06295 15.07069 15.09999 15.12522 15.12524 15.24264 15.24337 20.29763 20.45007 20.54382 20.54657 20.58048 20.60671 20.62802 20.66591 20.72563 20.95160 28.19815 39.74174 39.74895 39.75468 39.75592 39.75806 39.75993 39.76152 39.76295 39.76307 39.76926 39.77309 39.77602 39.77818 39.78159 39.78258 39.79493 39.79772 39.80250 39.91395 39.93111 39.93795 39.95845 39.97217 39.98017 40.00959 40.01082 40.01199 48.99368 79.47290 79.54097 79.56918 79.57921 79.61118 79.65025 79.65975 79.79553 79.80301 103.21472 103.27953 103.41882 103.45595 103.48514 103.49709 103.50398 103.55160 103.60208 103.87044 147.22404 254.17406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B B B B B B B B B B I I I I I I I I I O C 0.273656 0.156758 0.361850 0.361848 0.156759 0.359927 -1.081234 0.142582 0.359925 0.452630 -0.304141 -0.304141 -0.271002 -0.311947 -0.286630 -0.311947 -0.271003 -0.167496 -0.196808 -0.395379 0.275792 -1.00000 -1.1142 0.0000 -3.8272 3.9861 -351.8400 -345.0439 -328.0225 -0.0000 1.3542 0.0000 -10.2045 -3.4085 13.6130 -0.0000 1.3542 0.0000 7.8226 0.0001 31.5382 7.0980 0.0000 28.6993 -6.8246 0.0000 28.3863 0.0000 -9359.0231 -7925.7021 -6792.5750 -0.0000 -67.1242 -0.0001 0.0002 -42.4518 0.0002 -2880.8299 -2708.8527 -2469.7742 0.0001 -26.7529 -0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1278.2603299999998 AuxInfo=1/0/N:21,1,10,2,5,8,4,3,6,9,7,19,18,14,16,15,12,11,13,17,20/E:(4,5)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:1.1,2.5,3.5,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6/rA:21B5B6B6B6B6B6B6B6B6B5IIIIIIIIIOC1/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s2;s8;s5;s9;s10;s1;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.693761 0.000000 1.678923 2.603885 0.000000 1.678923 1.833498 1.846476 0.000000 1.693761 1.851366 1.833498 2.603885 0.000000 2.914453 1.808541 2.872391 1.841144 2.853859 0.000000 2.814109 2.742495 1.767219 1.767219 2.742495 1.802200 0.000000 2.917574 1.829103 2.856918 2.856918 1.829103 1.837913 2.513268 0.000000 2.914453 2.853859 1.841144 2.872391 1.808542 2.632482 1.802200 1.837913 0.000000 3.674914 2.903293 2.917783 2.917783 2.903293 1.699344 1.659697 1.680464 1.699344 0.000000 3.366789 4.705452 2.166576 3.610092 3.712207 4.897260 3.381001 4.938439 3.477762 4.709715 0.000000 3.366789 3.712207 3.610092 2.166576 4.705452 3.477762 3.381001 4.938439 4.897260 4.709716 4.516016 0.000000 4.766784 3.482485 4.928545 3.472879 4.938599 2.161274 3.622141 3.666246 4.701775 3.321071 6.805807 4.050718 0.000000 3.320216 2.162703 4.676539 3.635489 3.654235 3.443238 4.819560 3.470144 4.918600 4.747578 6.655295 4.809295 4.070943 0.000000 4.780317 3.489612 4.927560 4.927560 3.489612 3.624773 4.587753 2.160013 3.624773 3.285700 6.919475 6.919475 4.691624 4.082286 0.000000 3.320216 3.654235 3.635489 4.676539 2.162703 4.918600 4.819560 3.470144 3.443238 4.747578 4.809296 6.655295 6.900104 4.686350 4.082286 0.000000 4.766784 4.938598 3.472880 4.928545 3.482485 4.701775 3.622141 3.666246 2.161274 3.321071 4.050719 6.805807 6.623247 6.900104 4.691623 4.070943 0.000000 5.807633 4.949372 4.875790 4.875790 4.949372 3.472065 3.403553 3.544459 3.472065 2.141349 6.298626 6.298626 4.079621 6.537538 4.219448 6.537538 4.079622 0.000000 2.140947 3.482316 3.450591 3.450591 3.482316 4.920546 4.828895 4.933746 4.920546 5.815770 4.164654 4.164654 6.479392 4.108908 6.518372 4.108908 6.479392 7.946363 0.000000 4.058795 4.179041 2.812432 2.812432 4.179041 2.992729 1.517797 3.954034 2.992730 2.685766 3.550426 3.550425 4.210883 6.170812 5.914959 6.170813 4.210884 3.604154 5.847077 0.000000 5.123953 5.294698 3.840547 3.840544 5.294700 4.019366 2.655119 5.044218 4.019370 3.645794 4.119578 4.119570 4.895930 7.236293 6.925926 7.236298 4.895940 4.053545 6.787874 1.139508 0.000000 CB10I9O(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1278.2603299999998 AuxInfo=1/0/N:21,1,10,2,5,8,4,3,6,9,7,19,18,14,16,15,12,11,13,17,20/E:(4,5)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:1.1,2.5,3.5,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6/rA:21B5B6B6B6B6B6B6B6B6B5IIIIIIIIIOC1/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s2;s8;s5;s9;s10;s1;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.0503500 0.0461998 0.0421323 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 2.81D-13 1.52D-09 XBig12= 3.15D-01 1.78D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.81D-13 1.52D-09 XBig12= 8.02D-02 6.56D-02. 60 vectors produced by pass 2 Test12= 2.81D-13 1.52D-09 XBig12= 3.06D-03 7.51D-03. 60 vectors produced by pass 3 Test12= 2.81D-13 1.52D-09 XBig12= 1.42D-04 2.00D-03. 60 vectors produced by pass 4 Test12= 2.81D-13 1.52D-09 XBig12= 1.73D-06 1.79D-04. 60 vectors produced by pass 5 Test12= 2.81D-13 1.52D-09 XBig12= 2.28D-08 2.71D-05. 60 vectors produced by pass 6 Test12= 2.81D-13 1.52D-09 XBig12= 2.06D-10 2.48D-06. 60 vectors produced by pass 7 Test12= 2.81D-13 1.52D-09 XBig12= 1.33D-12 2.00D-07. 27 vectors produced by pass 8 Test12= 2.81D-13 1.52D-09 XBig12= 5.72D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 507 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 5 5 5 5 5 5 5 5 5 53 53 53 53 53 53 53 53 53 8 6 0.000585628 0.000000085 0.000311239 -0.000131396 0.000143834 0.000744846 0.001337407 -0.002654250 -0.003612216 0.001337361 0.002653924 -0.003612411 -0.000131444 -0.000143754 0.000745019 0.001298308 0.001238486 -0.002530112 0.003583600 0.000000008 0.019270122 0.001318542 -0.000000106 -0.003625207 0.001298417 -0.001237845 -0.002530366 -0.007670988 -0.000000131 0.000447584 0.000538976 -0.000555873 -0.000330582 0.000539002 0.000555958 -0.000330534 0.000060205 -0.000246214 -0.000054586 -0.000335362 -0.000180148 0.000090282 0.000451760 -0.000000003 0.001500834 -0.000335322 0.000180042 0.000090148 0.000060093 0.000245967 -0.000054530 -0.001729030 -0.000000001 -0.001562200 -0.000768924 0.000000001 0.000492360 -0.012835278 0.000000022 0.051941775 0.011528442 -0.000000002 -0.057391464 0.057391464 0.010406569 6 -3042.81765062 PT4799552S 2020-06-12T06:18:51.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B B B B B B B B B B I I I I I I I I I O C 0.273656 0.156758 0.361850 0.361848 0.156759 0.359927 -1.081234 0.142582 0.359925 0.452630 -0.304141 -0.304141 -0.271002 -0.311947 -0.286630 -0.311947 -0.271003 -0.167496 -0.196808 -0.395379 0.275792 -1.00000 -19.26423 -10.30757 -6.74528 -6.74414 -6.74237 -6.74237 -6.73686 -6.73686 -6.72945 -6.72636 -6.72636 -6.72579 -6.70793 -6.70793 -6.70564 -6.70547 -6.70291 -6.69905 -6.69889 -6.67623 -6.66444 -4.76628 -4.76460 -4.76460 -4.75932 -4.75932 -4.75862 -4.75798 -4.75686 -4.75686 -4.75612 -4.75612 -4.75187 -4.75127 -4.75127 -4.75046 -4.75046 -4.74879 -4.74879 -4.74802 -4.74374 -4.74319 -4.74073 -4.74073 -4.74005 -4.74005 -4.73992 -4.73990 -1.81530 -1.81355 -1.81355 -1.81257 -1.81201 -1.81090 -1.81090 -1.81026 -1.81026 -1.80825 -1.80825 -1.80551 -1.80551 -1.80533 -1.80532 -1.80483 -1.80483 -1.80352 -1.80352 -1.80350 -1.80350 -1.80082 -1.79797 -1.79781 -1.79781 -1.79779 -1.79779 -1.79773 -1.79773 -1.79752 -1.79703 -1.79495 -1.79495 -1.79438 -1.79438 -1.79399 -1.79398 -1.79041 -1.79041 -1.78734 -1.78734 -1.78733 -1.78733 -1.78691 -1.78690 -1.19210 -0.74919 -0.70912 -0.62767 -0.61816 -0.60982 -0.60160 -0.60112 -0.59908 -0.59479 -0.59024 -0.58463 -0.55141 -0.51383 -0.50750 -0.48834 -0.48327 -0.39190 -0.37482 -0.36219 -0.35550 -0.33197 -0.32740 -0.30445 -0.27968 -0.26038 -0.25726 -0.24809 -0.24797 -0.24295 -0.23928 -0.23691 -0.23326 -0.23117 -0.18458 -0.18158 -0.18033 -0.17937 -0.17563 -0.17373 -0.17342 -0.16858 -0.16586 -0.16341 -0.16022 -0.15655 -0.15317 -0.15076 -0.14506 -0.14290 -0.14276 -0.14146 -0.03942 -0.03333 0.01415 0.04590 0.05217 0.06426 0.08614 0.09346 0.09574 0.09597 0.09971 0.11150 0.11572 0.11862 0.12120 0.12477 0.12756 0.13819 0.14373 0.14786 0.15024 0.15826 0.16028 0.16058 0.16263 0.16375 0.16387 0.17178 0.17225 0.17378 0.17785 0.18168 0.18523 0.18566 0.18804 0.19154 0.19236 0.19587 0.19987 0.20058 0.20085 0.20579 0.21005 0.21628 0.21774 0.22313 0.22347 0.22535 0.22628 0.22876 0.22980 0.23118 0.23349 0.23856 0.23958 0.24847 0.24949 0.25314 0.25506 0.25918 0.26009 0.26556 0.26622 0.26826 0.27368 0.27640 0.27947 0.27982 0.29254 0.29423 0.30002 0.30214 0.30732 0.30886 0.31501 0.31982 0.32597 0.32775 0.34254 0.34327 0.34702 0.34748 0.35032 0.35304 0.35314 0.35486 0.36059 0.36241 0.36704 0.36756 0.37029 0.37204 0.37401 0.37849 0.37854 0.38517 0.38746 0.39196 0.39482 0.39522 0.39724 0.40153 0.40922 0.41238 0.41481 0.41837 0.42635 0.43031 0.43056 0.43414 0.43640 0.43808 0.44075 0.44116 0.44576 0.44674 0.45147 0.45632 0.46191 0.46275 0.46858 0.46913 0.47396 0.47718 0.47901 0.48130 0.48307 0.48889 0.48891 0.49238 0.49361 0.49460 0.49621 0.50211 0.50418 0.50434 0.50999 0.51262 0.51488 0.51589 0.51902 0.51918 0.52487 0.52551 0.53088 0.53234 0.53367 0.53506 0.53666 0.53798 0.54472 0.54906 0.55563 0.55717 0.56348 0.56430 0.57223 0.57304 0.57539 0.57555 0.57714 0.58199 0.58629 0.59151 0.59637 0.60341 0.61075 0.61323 0.62373 0.62620 0.63157 0.63261 0.63764 0.64724 0.65324 0.66086 0.66615 0.67193 0.67300 0.67994 0.68038 0.68586 0.69374 0.69819 0.69858 0.70239 0.70589 0.70952 0.71264 0.71427 0.71568 0.71618 0.72029 0.72176 0.72246 0.72553 0.72592 0.73593 0.73753 0.73867 0.74112 0.74256 0.74974 0.75052 0.75984 0.76095 0.76378 0.76442 0.77129 0.77149 0.78157 0.78232 0.78393 0.78644 0.79399 0.79742 0.80235 0.80363 0.80629 0.81080 0.81150 0.81788 0.81938 0.82484 0.82491 0.83018 0.83118 0.83661 0.84031 0.84033 0.84258 0.84536 0.85095 0.85679 0.85763 0.86028 0.86235 0.86788 0.87094 0.87220 0.87388 0.87658 0.88016 0.88194 0.88359 0.88858 0.89370 0.89691 0.90143 0.90435 0.91000 0.91240 0.91362 0.92094 0.92353 0.92647 0.92769 0.93258 0.94234 0.94377 0.95333 0.95713 0.96054 0.96090 0.96866 0.97243 0.97373 0.98218 0.98240 0.98665 0.98811 0.99078 0.99123 0.99748 1.00570 1.01372 1.01513 1.01784 1.02060 1.02198 1.02741 1.02956 1.03343 1.03702 1.03894 1.04054 1.04640 1.05332 1.05543 1.05604 1.05977 1.06260 1.06577 1.06740 1.07088 1.07262 1.07268 1.07359 1.07572 1.07870 1.08141 1.08246 1.08275 1.09420 1.09601 1.09815 1.09866 1.10131 1.10201 1.10464 1.10938 1.11276 1.11280 1.11508 1.11522 1.11839 1.11952 1.12310 1.12738 1.13012 1.13232 1.13666 1.14090 1.14578 1.14598 1.14714 1.15127 1.15471 1.15529 1.16047 1.16373 1.16493 1.16995 1.17005 1.17705 1.17789 1.18245 1.18410 1.18879 1.18969 1.19399 1.19666 1.20723 1.21660 1.21915 1.22058 1.22827 1.23066 1.23940 1.24367 1.25266 1.25983 1.26114 1.26426 1.26946 1.27145 1.27352 1.28047 1.28523 1.29792 1.30090 1.30538 1.30622 1.30952 1.31641 1.31940 1.32055 1.32912 1.33374 1.33733 1.34522 1.34722 1.35094 1.35392 1.35453 1.36193 1.36655 1.37459 1.37780 1.38116 1.38600 1.39080 1.39426 1.39427 1.39927 1.40672 1.40830 1.41045 1.41408 1.41967 1.42028 1.42664 1.42741 1.42950 1.43028 1.43464 1.43617 1.44009 1.44513 1.44896 1.44962 1.45222 1.45513 1.45521 1.45728 1.46340 1.46849 1.47227 1.47366 1.47537 1.48113 1.48179 1.48418 1.49055 1.49931 1.49992 1.50854 1.51402 1.51833 1.52444 1.52852 1.53278 1.53365 1.53729 1.54027 1.54429 1.54613 1.54638 1.54813 1.56038 1.56189 1.56668 1.56788 1.57470 1.57512 1.58083 1.58272 1.58682 1.58837 1.59368 1.59810 1.60052 1.60199 1.60889 1.61237 1.61673 1.61868 1.62902 1.62952 1.63269 1.63491 1.64111 1.64312 1.64428 1.64859 1.65418 1.65632 1.65949 1.66214 1.66627 1.66751 1.67111 1.67166 1.67763 1.67965 1.68488 1.68994 1.69364 1.69611 1.69955 1.70114 1.70521 1.71160 1.71232 1.71560 1.71609 1.72044 1.72423 1.72616 1.73062 1.74291 1.74518 1.74786 1.75324 1.75342 1.76227 1.76751 1.77025 1.77182 1.77265 1.77998 1.78485 1.79455 1.80047 1.80925 1.81179 1.81839 1.83239 1.83263 1.83906 1.83983 1.84837 1.85675 1.85834 1.86180 1.87131 1.87297 1.87837 1.87877 1.88626 1.89153 1.89803 1.90230 1.90234 1.91148 1.91700 1.92642 1.92683 1.93448 1.93463 1.94173 1.94301 1.94324 1.94413 1.95308 1.95508 1.96279 1.96314 1.96674 1.97020 1.97350 1.97396 1.98507 1.98599 1.98658 1.99035 1.99163 1.99647 2.00068 2.00252 2.00800 2.01169 2.01182 2.01336 2.01820 2.02397 2.02518 2.03638 2.03812 2.03853 2.04367 2.04634 2.05123 2.06118 2.06242 2.06546 2.07088 2.07601 2.07856 2.08673 2.08706 2.09424 2.09698 2.09981 2.10377 2.10603 2.11140 2.11144 2.11797 2.12330 2.12951 2.13287 2.13972 2.14217 2.14887 2.15135 2.16251 2.16737 2.16847 2.17915 2.18679 2.18909 2.19029 2.20522 2.20689 2.21413 2.21468 2.22103 2.22341 2.22473 2.23276 2.24026 2.24073 2.25102 2.25298 2.25834 2.25934 2.26140 2.27274 2.28476 2.29788 2.29950 2.30708 2.31662 2.31983 2.32217 2.33206 2.34227 2.34421 2.35684 2.37791 2.38026 2.39078 2.39612 2.40063 2.40366 2.40972 2.41825 2.42002 2.43037 2.43111 2.43936 2.44112 2.44860 2.45740 2.46053 2.46311 2.46492 2.47516 2.47603 2.48083 2.48640 2.49890 2.50451 2.50746 2.51571 2.52190 2.52647 2.53028 2.53772 2.54287 2.54900 2.55153 2.56064 2.58593 2.59729 2.61062 2.61941 2.62707 2.63282 2.64106 2.64991 2.66638 2.66856 2.68945 2.69340 2.69781 2.70133 2.71443 2.73612 2.73953 2.74271 2.75744 2.76507 2.76543 2.77474 2.78110 2.78854 2.78880 2.80090 2.80093 2.81344 2.81654 2.82508 2.82984 2.83749 2.83825 2.84221 2.84430 2.84706 2.85355 2.85689 2.85853 2.86264 2.86847 2.87944 2.88782 2.88959 2.89224 2.89701 2.89849 2.90998 2.91759 2.92482 2.93136 2.94104 2.94258 2.95111 2.95506 2.96146 2.97099 2.97382 2.97819 2.99045 2.99380 3.00062 3.01321 3.02145 3.02270 3.04132 3.05370 3.06936 3.09231 3.09996 3.10721 3.11352 3.11989 3.13200 3.13583 3.14007 3.15073 3.16110 3.16428 3.16850 3.17967 3.18307 3.18983 3.19134 3.22411 3.22571 3.23201 3.23277 3.24530 3.24540 3.25583 3.25830 3.26745 3.27553 3.27562 3.28266 3.28432 3.29067 3.30538 3.30682 3.31548 3.31761 3.32061 3.32191 3.32970 3.33305 3.33862 3.34388 3.35072 3.35506 3.36349 3.36660 3.36798 3.37305 3.39206 3.39338 3.40545 3.40683 3.40961 3.41078 3.41665 3.42092 3.42585 3.42851 3.43425 3.43885 3.43910 3.44302 3.44571 3.44894 3.45063 3.45611 3.45871 3.45917 3.46030 3.46427 3.46472 3.46847 3.46966 3.47574 3.47779 3.47979 3.48239 3.48349 3.49058 3.49483 3.49850 3.50159 3.50467 3.51435 3.51818 3.52251 3.52906 3.52950 3.53452 3.53458 3.54302 3.54741 3.54839 3.55208 3.55920 3.55979 3.56936 3.56981 3.57340 3.58094 3.58104 3.58379 3.59015 3.59515 3.59711 3.60533 3.60570 3.60819 3.61431 3.62013 3.62167 3.62912 3.63048 3.63410 3.63492 3.63699 3.63780 3.65064 3.65087 3.65938 3.66746 3.66893 3.67062 3.68033 3.68393 3.68731 3.68925 3.70604 3.71785 3.71951 3.72871 3.73098 3.73780 3.74177 3.74547 3.75608 3.75619 3.75808 3.76269 3.77864 3.77964 3.79158 3.79164 3.80318 3.81089 3.82148 3.83180 3.83196 3.84183 3.85039 3.85308 3.86027 3.86530 3.86620 3.87790 3.89557 3.90302 3.90787 3.91208 3.92131 3.92544 3.93365 3.94802 3.96100 3.97351 3.97928 4.00708 4.00955 4.01071 4.03078 4.03220 4.04774 4.05077 4.05894 4.06050 4.07630 4.09649 4.10165 4.11187 4.12689 4.12736 4.13108 4.14458 4.15551 4.16167 4.17695 4.18299 4.18893 4.19778 4.21309 4.21509 4.22714 4.24228 4.24471 4.26012 4.27369 4.27439 4.28105 4.28550 4.29423 4.30189 4.30284 4.31899 4.32360 4.33508 4.33936 4.34441 4.36137 4.36306 4.37853 4.38202 4.38848 4.39305 4.39765 4.40959 4.42026 4.43253 4.44068 4.44156 4.46487 4.46626 4.47983 4.48365 4.48379 4.49209 4.51557 4.53647 4.54279 4.55196 4.55368 4.55673 4.57367 4.58249 4.58443 4.59906 4.61130 4.62470 4.62691 4.62693 4.65275 4.66958 4.67321 4.69258 4.70308 4.70874 4.72235 4.73724 4.74822 4.75332 4.75684 4.76435 4.76783 4.76879 4.77735 4.78279 4.79451 4.79873 4.80276 4.81388 4.82742 4.83757 4.85159 4.87481 4.88736 4.90127 4.91656 4.94860 4.95208 4.95734 4.96650 4.97173 4.98320 4.98444 5.02325 5.03285 5.05000 5.05180 5.05269 5.07665 5.08827 5.10374 5.10417 5.13076 5.14489 5.15508 5.16641 5.16878 5.17588 5.18075 5.20103 5.20321 5.21128 5.23580 5.25180 5.28462 5.29116 5.29671 5.30551 5.33594 5.36509 5.36604 5.38485 5.38881 5.40179 5.40406 5.41027 5.42298 5.43023 5.44140 5.45943 5.45944 5.47581 5.49311 5.50234 5.50994 5.52461 5.52462 5.53439 5.53478 5.55382 5.56647 5.58614 5.59422 5.60453 5.62100 5.63026 5.63525 5.64523 5.66159 5.66660 5.69223 5.70012 5.70046 5.71241 5.74869 5.76265 5.76557 5.79405 5.80007 5.80416 5.81792 5.84154 5.85234 5.85788 5.87051 5.87160 5.88379 5.88692 5.89131 5.89808 5.92826 5.93217 5.94717 5.95383 5.95910 5.96896 5.97798 6.00253 6.01011 6.01042 6.01993 6.05300 6.05835 6.06404 6.07035 6.10393 6.11151 6.11732 6.12634 6.13732 6.16131 6.16795 6.18690 6.21425 6.23559 6.24587 6.26912 6.29735 6.30574 6.31862 6.33819 6.37879 6.38745 6.40521 6.40651 6.43897 6.45772 6.49667 6.52217 6.63380 6.64941 6.67406 6.71557 6.73620 6.78086 6.90100 6.98613 7.02930 7.23274 7.32339 7.37774 7.39548 7.40901 7.47778 7.47805 7.52312 7.56793 7.57375 7.68423 8.00369 8.23566 8.24027 8.75868 8.76057 9.07968 9.08760 9.83037 10.10592 10.11021 10.67574 10.69166 10.77035 10.97931 10.98241 11.47342 11.48384 11.51636 11.51870 11.52181 11.52490 11.52534 11.52723 11.53071 11.53467 11.53528 11.53827 11.53869 11.54107 11.54173 11.54208 11.55038 11.55446 11.55585 11.56024 11.58785 11.59573 11.60212 11.60460 11.60576 11.61233 11.61391 11.62069 11.62072 11.62687 11.62875 11.62996 11.63330 11.63711 11.63887 11.64145 11.64581 11.66137 11.70929 11.71934 11.72004 11.72188 11.72659 11.72781 11.72917 11.73108 11.73445 11.73795 11.74382 11.74850 11.75029 11.75688 11.75979 11.76325 11.77088 11.77523 11.85799 11.89450 11.90507 11.90809 11.92061 11.93762 11.94106 11.97794 11.98852 12.21237 12.22397 12.25883 12.26350 13.14198 13.56908 13.60262 14.51935 14.88676 15.00010 15.03635 15.06070 15.06538 15.09798 15.12297 15.12525 15.23719 15.23963 20.30048 20.45800 20.55039 20.55283 20.58460 20.59822 20.63247 20.66361 20.72333 20.96326 28.12934 39.74177 39.74956 39.75525 39.75531 39.75831 39.75959 39.76156 39.76232 39.76307 39.76875 39.77268 39.77655 39.77728 39.78227 39.78286 39.79393 39.79769 39.80184 39.91426 39.93125 39.93782 39.95884 39.97231 39.97948 40.00775 40.01013 40.01014 48.92126 79.47826 79.54263 79.56584 79.58007 79.60867 79.65067 79.65615 79.78922 79.79793 103.22221 103.28883 103.42477 103.46296 103.49002 103.49238 103.50157 103.55060 103.59946 103.88206 147.14322 254.08683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B B B B B B B B B B I I I I I I I I I O C 0.265798 0.165436 0.412009 0.412009 0.165437 0.401301 -1.295115 0.144248 0.401300 0.475523 -0.307028 -0.307028 -0.267211 -0.312823 -0.287878 -0.312823 -0.267211 -0.178517 -0.197171 -0.394169 0.283912 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 826.211 0.000 805.056 5.101 -0.000 863.649 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1957 0.0000 -3.8518 4.0331 -351.6473 -344.7283 -328.1303 -0.0000 1.8308 -0.0000 -10.1453 -3.2264 13.3717 -0.0000 1.8308 -0.0000 10.3568 -0.0001 27.0275 7.4919 -0.0000 26.2670 -7.1726 -0.0000 26.4334 -0.0000 -9294.7577 -7888.1760 -6877.5037 0.0001 -63.1535 0.0001 0.0003 -40.6578 0.0006 -2863.6715 -2708.8795 -2479.0425 0.0001 -26.3832 0.0001 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3042.8176506 4.661E-9 2.296E-7 -7.57829,-2.3987274,9.9770174,-0.0000004,-1.1095453,-0.0000025 C01 [X(C1B10I9O1)] 0.4486122 -0.0000008 -1.5220263 0.000000106 -0.000000002 0.000000075 0.000000106 0.000000009 0.000000024 -0.000000022 -0.000000196 -0.000000031 -0.000000024 0.000000198 -0.000000029 0.000000107 -0.000000009 0.000000024 -0.000000018 -0.000000044 -0.000000160 0.000000578 0.000000017 -0.000001009 0.000000120 -0.000000001 -0.000000151 -0.000000018 0.000000042 -0.000000161 -0.000000339 0.000000001 0.000000348 -0.000000043 -0.000000030 0.000000036 -0.000000041 0.000000032 0.000000035 -0.000000025 0.000000015 -0.000000056 0.000000090 0.000000004 0.000000037 0.000000192 0.000000000 -0.000000224 0.000000090 -0.000000004 0.000000037 -0.000000025 -0.000000014 -0.000000056 -0.000000305 0.000000000 -0.000000159 0.000000020 -0.000000000 0.000000189 -0.000000255 -0.000000036 0.000001024 -0.000000293 0.000000018 0.000000206 1278.2603299999998 AuxInfo=1/0/N:21,1,10,2,5,8,4,3,6,9,7,19,18,14,16,15,12,11,13,17,20/E:(4,5)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:1.1,2.5,3.5,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6/rA:21B5B6B6B6B6B6B6B6B6B5IIIIIIIIIOC1/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s2;s8;s5;s9;s10;s1;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GALAXY005 SI091KUNI B10I9 meta OC ES64L-G16RevC.01 57 C1[X(CB10I9O)] RB3LYP def2QZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2QZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1278.2603299999998 AuxInfo=1/0/N:21,1,10,2,5,8,4,3,6,9,7,19,18,14,16,15,12,11,13,17,20/E:(4,5)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:1.1,2.5,3.5,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6/rA:21B5B6B6B6B6B6B6B6B6B5IIIIIIIIIOC1/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s2;s8;s5;s9;s10;s1;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; B10I9 meta OC Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 20 2 3 4 5 19 4 5 6 8 14 4 5 7 9 11 6 7 12 8 9 16 7 8 10 13 9 10 20 9 10 15 10 17 18 21 1.6938 1.6789 1.6789 1.6938 2.1409 1.8335 1.8514 1.8085 1.8291 2.1627 1.8465 1.8335 1.7672 1.8411 2.1666 1.8411 1.7672 2.1666 1.8291 1.8085 2.1627 1.8022 1.8379 1.6993 2.1613 1.8022 1.6597 1.5178 1.8379 1.6805 2.16 1.6993 2.1613 2.1413 1.1395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 19 19 5 19 19 6 8 14 5 8 14 6 14 14 14 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 16 3 9 16 8 16 16 16 7 10 13 8 10 13 8 13 13 13 6 10 20 9 10 20 9 20 20 20 9 10 15 6 10 15 9 15 15 15 8 10 17 7 10 17 8 17 17 17 9 18 8 18 18 18 101.076 130.1261 128.7949 101.076 128.7949 130.1261 112.6001 111.7677 118.3396 89.9236 102.5256 130.7595 102.4714 130.952 119.9699 120.5299 109.4646 111.6957 121.6964 90.0764 102.325 128.03 99.2037 136.1007 118.1612 120.1825 111.6957 109.4646 121.6964 90.0764 99.2037 136.1007 102.325 128.03 120.1825 118.1612 111.7677 112.6001 118.3396 89.9236 102.4714 130.952 102.5256 130.7595 120.5298 119.9699 98.8468 111.678 122.3734 101.8888 110.9352 120.1727 87.3236 131.8841 132.7463 118.1957 107.1628 116.7006 117.5714 107.1628 116.7006 117.5714 93.8319 128.489 128.489 115.3243 102.2012 111.5649 121.8191 102.2012 111.5649 121.8191 91.4768 129.9226 129.9226 117.0922 101.8888 110.9352 120.1727 98.8468 111.678 122.3734 87.3236 131.8841 132.7463 118.1957 101.53 129.0206 97.6023 126.6628 135.735 129.0206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A93 A94 7 7 20 20 21 21 11 11 -1 -2 183.4467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.5915 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 3 3 3 19 19 19 2 2 2 19 19 19 5 5 5 19 19 19 4 4 4 19 19 19 5 5 5 8 8 8 14 14 14 4 4 4 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 16 16 16 1 1 1 2 2 2 16 16 16 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 20 20 20 3 3 4 4 20 20 2 2 2 6 6 6 15 15 15 2 2 5 5 15 15 3 3 5 5 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 6 8 14 6 8 14 7 9 11 7 9 11 6 7 12 6 7 12 8 9 16 8 9 16 3 7 12 3 7 12 3 7 12 3 9 16 3 9 16 3 9 16 7 10 13 7 10 13 7 10 13 9 10 15 9 10 15 9 10 15 2 6 12 2 6 12 2 6 12 2 8 16 2 8 16 2 8 16 6 10 20 6 10 20 6 10 20 8 10 17 8 10 17 8 10 17 8 10 13 8 10 13 8 10 13 9 10 20 9 10 20 9 10 20 6 10 15 6 10 15 6 10 15 7 10 17 7 10 17 7 10 17 3 9 20 3 9 20 3 9 20 5 9 15 5 9 15 5 9 15 9 18 9 18 9 18 5 8 17 5 8 17 5 8 17 8 18 8 18 8 18 3 7 17 3 7 17 3 7 17 7 18 7 18 7 18 6 18 6 18 6 18 -33.2146 32.913 179.7209 146.1899 -147.6824 -0.8745 31.109 -33.2902 174.8703 -148.3068 147.294 -4.5455 33.2902 -31.109 -174.8703 -147.294 148.3068 4.5455 -32.913 33.2146 -179.7209 147.6824 -146.1899 0.8745 0.0 58.0606 -152.8578 -58.7535 -0.6929 148.3887 149.7857 -152.1537 -3.0721 0.0 -59.9292 149.6885 59.9292 0.0 -150.3822 -149.6885 150.3822 0.0 21.3739 78.7378 -132.6109 -37.6804 19.6835 168.3348 167.8424 -134.7937 13.8576 -20.1635 -79.8473 134.9135 38.6925 -20.9913 -166.2305 -166.1501 134.1662 -11.073 0.0 -58.1688 156.3225 58.1688 0.0 -145.5087 -156.3225 145.5087 0.0 0.0 58.7535 -149.7857 -58.0606 0.6929 152.1537 152.8578 -148.3887 3.0721 -19.2178 -82.1758 134.4298 39.4039 -23.5541 -166.9485 -164.4318 132.6102 -10.7842 21.4114 79.9234 -136.2168 -37.333 21.1789 165.0387 173.7319 -127.7562 16.1037 -21.4114 -79.9234 136.2168 37.333 -21.1789 -165.0387 -173.7319 127.7562 -16.1036 19.2178 82.1758 -134.4299 -39.4039 23.5541 166.9484 164.4318 -132.6102 10.7841 20.1635 79.8472 -134.9135 -38.6925 20.9913 166.2305 166.1501 -134.1662 11.073 -21.3739 -78.7378 132.6109 37.6804 -19.6835 -168.3348 -167.8424 134.7937 -13.8576 -1.0524 60.8975 -150.8734 -60.3435 1.6064 149.8355 149.1083 -148.9418 -0.7127 0.5766 -58.0911 152.7435 57.0955 -1.5722 -150.7376 -152.8035 148.5288 -0.6366 -31.3296 155.7452 33.9196 -139.0056 178.5742 5.649 1.0524 60.3435 -149.1083 -60.8975 -1.6064 148.9418 150.8734 -149.8355 0.7127 35.7875 -144.2125 -35.7875 144.2125 -180.0 0.0 -0.5766 -57.0955 152.8035 58.0911 1.5722 -148.5288 -152.7435 150.7376 0.6366 32.9685 -147.0315 -32.9685 147.0315 180.0 0.0 -33.9196 139.0056 31.3296 -155.7452 -178.5742 -5.649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00326 0.00519 0.00740 0.00988 0.01016 0.01018 0.01037 0.01116 0.01122 0.01265 0.01280 0.01329 0.01366 0.01379 0.01428 0.01443 0.01516 0.01581 0.01748 0.01814 0.02016 0.02045 0.02137 0.02189 0.02328 0.02413 0.02495 0.02561 0.02585 0.03824 0.04120 0.04196 0.04275 0.04326 0.05388 0.05531 0.05758 0.06518 0.06680 0.08519 0.08548 0.08682 0.09148 0.09293 0.09946 0.10243 0.13082 0.13861 0.13891 0.14010 0.14012 0.14145 0.14179 0.14237 0.15096 0.15142 1.10999 Angle between quadratic step and forces= 60.92 degrees. 1 2 0.00000322 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 3.20074 3.17270 3.17270 3.20074 4.04580 3.46481 3.49858 3.41765 3.45650 4.08692 3.48933 3.46481 3.33956 3.47926 4.09424 3.47926 3.33956 4.09424 3.45650 3.41765 4.08692 3.40566 3.47315 3.21130 4.08422 3.40566 3.13637 2.86822 3.47315 3.17562 4.08183 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1.63768 2.24256 2.24256 2.01279 1.78375 1.94718 2.12615 1.78375 1.94718 2.12615 1.59657 2.26758 2.26758 2.04364 1.77830 1.93619 2.09741 1.72520 1.94915 2.13582 1.52408 2.30181 2.31686 2.06290 1.77203 2.25183 1.70348 2.21068 2.36902 2.25183 3.20173 3.08211 -0.57970 0.57444 3.13672 2.55150 -2.57754 -0.01526 0.54295 -0.58102 3.05206 -2.58844 2.57076 -0.07934 0.58102 -0.54295 -3.05206 -2.57076 2.58844 0.07934 -0.57444 0.57970 -3.13672 2.57754 -2.55150 0.01526 0.00000 1.01335 -2.66787 -1.02544 -0.01209 2.58987 2.61425 -2.65558 -0.05362 0.00000 -1.04596 2.61256 1.04596 0.00000 -2.62466 -2.61256 2.62466 0.00000 0.37305 1.37424 -2.31450 -0.65765 0.34354 2.93800 2.92940 -2.35259 0.24186 -0.35192 -1.39360 2.35469 0.67531 -0.36637 -2.90127 -2.89987 2.34164 -0.19326 0.00000 -1.01524 2.72834 1.01524 -0.00000 -2.53960 -2.72834 2.53960 0.00000 0.00000 1.02544 -2.61425 -1.01335 0.01209 2.65558 2.66787 -2.58987 0.05362 -0.33541 -1.43424 2.34624 0.68773 -0.41109 -2.91380 -2.86988 2.31449 -0.18822 0.37370 1.39492 -2.37743 -0.65158 0.36964 2.88047 3.03219 -2.22977 0.28106 -0.37370 -1.39492 2.37743 0.65158 -0.36964 -2.88047 -3.03219 2.22977 -0.28106 0.33541 1.43424 -2.34624 -0.68773 0.41109 2.91380 2.86988 -2.31449 0.18822 0.35192 1.39360 -2.35469 -0.67531 0.36637 2.90127 2.89987 -2.34164 0.19326 -0.37305 -1.37424 2.31450 0.65765 -0.34354 -2.93800 -2.92940 2.35259 -0.24186 -0.01837 1.06286 -2.63323 -1.05319 0.02804 2.61513 2.60243 -2.59953 -0.01243 0.01006 -1.01388 2.66588 0.99651 -0.02744 -2.63086 -2.66692 2.59232 -0.01111 -0.54681 2.71827 0.59201 -2.42610 3.11671 0.09860 0.01837 1.05319 -2.60243 -1.06286 -0.02804 2.59953 2.63323 -2.61513 0.01243 0.62461 -2.51698 -0.62461 2.51698 3.14159 0.00000 -0.01006 -0.99651 2.66692 1.01388 0.02744 -2.59232 -2.66588 2.63086 0.01111 0.57541 -2.56618 -0.57541 2.56618 3.14159 0.00000 -0.59201 2.42610 0.54681 -2.71827 -3.11671 -0.09860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000048 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.373652e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 20 2 3 4 5 19 4 5 6 8 14 4 5 7 9 11 6 7 12 8 9 16 7 8 10 13 9 10 20 9 10 15 10 17 18 21 1.6938 1.6789 1.6789 1.6938 2.1409 1.8335 1.8514 1.8085 1.8291 2.1627 1.8465 1.8335 1.7672 1.8411 2.1666 1.8411 1.7672 2.1666 1.8291 1.8085 2.1627 1.8022 1.8379 1.6993 2.1613 1.8022 1.6597 1.5178 1.8379 1.6805 2.16 1.6993 2.1613 2.1413 1.1395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 3 4 4 5 1 1 1 4 4 4 5 5 6 8 1 1 1 4 4 4 5 5 7 9 1 1 1 2 2 2 3 3 6 7 1 1 1 2 2 2 3 3 8 9 2 2 2 4 4 4 7 7 8 10 3 3 3 4 4 4 6 6 9 10 2 2 2 5 5 5 6 6 9 10 3 3 3 5 5 5 7 7 8 10 6 6 7 7 8 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 19 19 5 19 19 6 8 14 5 8 14 6 14 14 14 7 9 11 5 9 11 7 11 11 11 6 7 12 3 7 12 6 12 12 12 8 9 16 3 9 16 8 16 16 16 7 10 13 8 10 13 8 13 13 13 6 10 20 9 10 20 9 20 20 20 9 10 15 6 10 15 9 15 15 15 8 10 17 7 10 17 8 17 17 17 9 18 8 18 18 18 101.076 130.1261 128.7949 101.076 128.7949 130.1261 112.6001 111.7677 118.3396 89.9236 102.5256 130.7595 102.4714 130.952 119.9699 120.5299 109.4646 111.6957 121.6964 90.0764 102.325 128.03 99.2037 136.1007 118.1612 120.1825 111.6957 109.4646 121.6964 90.0764 99.2037 136.1007 102.325 128.03 120.1825 118.1612 111.7677 112.6001 118.3396 89.9236 102.4714 130.952 102.5256 130.7595 120.5298 119.9699 98.8468 111.678 122.3734 101.8888 110.9352 120.1727 87.3236 131.8841 132.7463 118.1957 107.1628 116.7006 117.5714 107.1628 116.7006 117.5714 93.8319 128.489 128.489 115.3243 102.2012 111.5649 121.8191 102.2012 111.5649 121.8191 91.4768 129.9226 129.9226 117.0922 101.8888 110.9352 120.1727 98.8468 111.678 122.3734 87.3236 131.8841 132.7463 118.1957 101.53 129.0206 97.6023 126.6628 135.735 129.0206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 7 20 21 11 -1 183.4467 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 3 3 3 19 19 19 2 2 2 19 19 19 5 5 5 19 19 19 4 4 4 19 19 19 5 5 5 8 8 8 14 14 14 4 4 4 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 5 5 5 9 9 9 11 11 11 4 4 4 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 3 3 3 12 12 12 1 1 1 2 2 2 12 12 12 1 1 1 3 3 3 16 16 16 1 1 1 2 2 2 16 16 16 2 2 2 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 2 2 4 4 13 13 4 4 4 6 6 6 20 20 20 3 3 4 4 20 20 2 2 2 6 6 6 15 15 15 2 2 5 5 15 15 3 3 5 5 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 6 8 14 6 8 14 7 9 11 7 9 11 6 7 12 6 7 12 8 9 16 8 9 16 3 7 12 3 7 12 3 7 12 3 9 16 3 9 16 3 9 16 7 10 13 7 10 13 7 10 13 9 10 15 9 10 15 9 10 15 2 6 12 2 6 12 2 6 12 2 8 16 2 8 16 2 8 16 6 10 20 6 10 20 6 10 20 8 10 17 8 10 17 8 10 17 8 10 13 8 10 13 8 10 13 9 10 20 9 10 20 9 10 20 6 10 15 6 10 15 6 10 15 7 10 17 7 10 17 7 10 17 3 9 20 3 9 20 3 9 20 5 9 15 5 9 15 5 9 15 9 18 9 18 9 18 5 8 17 5 8 17 5 8 17 8 18 8 18 8 18 3 7 17 3 7 17 3 7 17 7 18 7 18 7 18 6 18 6 18 6 -33.2146 32.913 179.7209 146.1899 -147.6824 -0.8745 31.109 -33.2902 174.8703 -148.3068 147.294 -4.5455 33.2902 -31.109 -174.8703 -147.294 148.3068 4.5455 -32.913 33.2146 -179.7209 147.6824 -146.1899 0.8745 0.0 58.0606 -152.8578 -58.7535 -0.6929 148.3887 149.7857 -152.1537 -3.0721 0.0 -59.9292 149.6885 59.9292 0.0 -150.3822 -149.6885 150.3822 0.0 21.3739 78.7378 -132.6109 -37.6804 19.6835 168.3348 167.8424 -134.7937 13.8576 -20.1635 -79.8473 134.9135 38.6925 -20.9913 -166.2305 -166.1501 134.1662 -11.073 0.0 -58.1688 156.3225 58.1688 0.0 -145.5087 -156.3225 145.5087 0.0 0.0 58.7535 -149.7857 -58.0606 0.6929 152.1537 152.8578 -148.3887 3.0721 -19.2178 -82.1758 134.4298 39.4039 -23.5541 -166.9485 -164.4318 132.6102 -10.7842 21.4114 79.9234 -136.2168 -37.333 21.1789 165.0387 173.7319 -127.7562 16.1037 -21.4114 -79.9234 136.2168 37.333 -21.1789 -165.0387 -173.7319 127.7562 -16.1036 19.2178 82.1758 -134.4299 -39.4039 23.5541 166.9484 164.4318 -132.6102 10.7841 20.1635 79.8472 -134.9135 -38.6925 20.9913 166.2305 166.1501 -134.1662 11.073 -21.3739 -78.7378 132.6109 37.6804 -19.6835 -168.3348 -167.8424 134.7937 -13.8576 -1.0524 60.8975 -150.8734 -60.3435 1.6064 149.8355 149.1083 -148.9418 -0.7127 0.5766 -58.0911 152.7435 57.0955 -1.5722 -150.7376 -152.8035 148.5288 -0.6366 -31.3296 155.7452 33.9196 -139.0056 178.5742 5.649 1.0524 60.3435 -149.1083 -60.8975 -1.6064 148.9418 150.8734 -149.8355 0.7127 35.7875 -144.2125 -35.7875 144.2125 180.0 0.0 -0.5766 -57.0955 152.8035 58.0911 1.5722 -148.5288 -152.7435 150.7376 0.6366 32.9685 -147.0315 -32.9685 147.0315 180.0 0.0 -33.9196 139.0056 31.3296 -155.7452 -178.5742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2QZVPP (5D, 7F) 1800 A 1422 A 1422 2724 1800 145 145 4668.9782254379 21 21 21 1.00e+00 60 F 0.000000 1.693761 0.000000 1.678923 2.603885 0.000000 1.678923 1.833498 1.846476 0.000000 1.693761 1.851366 1.833498 2.603885 0.000000 2.914453 1.808541 2.872391 1.841144 2.853859 0.000000 2.814109 2.742495 1.767219 1.767219 2.742495 1.802200 0.000000 2.917574 1.829103 2.856918 2.856918 1.829103 1.837913 2.513268 0.000000 2.914453 2.853859 1.841144 2.872391 1.808542 2.632482 1.802200 1.837913 0.000000 3.674914 2.903293 2.917783 2.917783 2.903293 1.699344 1.659697 1.680464 1.699344 0.000000 3.366789 4.705452 2.166576 3.610092 3.712207 4.897260 3.381001 4.938439 3.477762 4.709715 0.000000 3.366789 3.712207 3.610092 2.166576 4.705452 3.477762 3.381001 4.938439 4.897260 4.709716 4.516016 0.000000 4.766784 3.482485 4.928545 3.472879 4.938599 2.161274 3.622141 3.666246 4.701775 3.321071 6.805807 4.050718 0.000000 3.320216 2.162703 4.676539 3.635489 3.654235 3.443238 4.819560 3.470144 4.918600 4.747578 6.655295 4.809295 4.070943 0.000000 4.780317 3.489612 4.927560 4.927560 3.489612 3.624773 4.587753 2.160013 3.624773 3.285700 6.919475 6.919475 4.691624 4.082286 0.000000 3.320216 3.654235 3.635489 4.676539 2.162703 4.918600 4.819560 3.470144 3.443238 4.747578 4.809296 6.655295 6.900104 4.686350 4.082286 0.000000 4.766784 4.938598 3.472880 4.928545 3.482485 4.701775 3.622141 3.666246 2.161274 3.321071 4.050719 6.805807 6.623247 6.900104 4.691623 4.070943 0.000000 5.807633 4.949372 4.875790 4.875790 4.949372 3.472065 3.403553 3.544459 3.472065 2.141349 6.298626 6.298626 4.079621 6.537538 4.219448 6.537538 4.079622 0.000000 2.140947 3.482316 3.450591 3.450591 3.482316 4.920546 4.828895 4.933746 4.920546 5.815770 4.164654 4.164654 6.479392 4.108908 6.518372 4.108908 6.479392 7.946363 0.000000 4.058795 4.179041 2.812432 2.812432 4.179041 2.992729 1.517797 3.954034 2.992730 2.685766 3.550426 3.550425 4.210883 6.170812 5.914959 6.170813 4.210884 3.604154 5.847077 0.000000 5.123953 5.294698 3.840547 3.840544 5.294700 4.019366 2.655119 5.044218 4.019370 3.645794 4.119578 4.119570 4.895930 7.236293 6.925926 7.236298 4.895940 4.053545 6.787874 1.139508 0.000000 CB10I9O(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1278.2603299999998 AuxInfo=1/0/N:21,1,10,2,5,8,4,3,6,9,7,19,18,14,16,15,12,11,13,17,20/E:(4,5)(7,8)(9,10)(14,15)(17,18)(19,20)/CRV:1.1,2.5,3.5,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6/rA:21B5B6B6B6B6B6B6B6B6B5IIIIIIIIIOC1/rB:s1;s1;s1s2s3;s1s2s3;s2s4;s3s4s6;s2s5s6;s3s5s7s8;s6s7s8s9;s3;s4;s6;s2;s8;s5;s9;s10;s1;s7;s20;/rC:;;;;;;;;;;;;;;;;;;;;; 0.0503500 0.0461998 0.0421323 1 -3042.81765062 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.81D-13 1.52D-09 XBig12= 7.59D+02 9.72D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.81D-13 1.52D-09 XBig12= 1.59D+02 1.57D+00. 63 vectors produced by pass 2 Test12= 2.81D-13 1.52D-09 XBig12= 4.47D+00 1.93D-01. 63 vectors produced by pass 3 Test12= 2.81D-13 1.52D-09 XBig12= 1.50D-01 4.03D-02. 63 vectors produced by pass 4 Test12= 2.81D-13 1.52D-09 XBig12= 2.55D-03 5.82D-03. 63 vectors produced by pass 5 Test12= 2.81D-13 1.52D-09 XBig12= 4.90D-05 8.97D-04. 63 vectors produced by pass 6 Test12= 2.81D-13 1.52D-09 XBig12= 3.16D-07 8.17D-05. 63 vectors produced by pass 7 Test12= 2.81D-13 1.52D-09 XBig12= 1.86D-09 7.28D-06. 22 vectors produced by pass 8 Test12= 2.81D-13 1.52D-09 XBig12= 9.65D-12 4.04D-07. 3 vectors produced by pass 9 Test12= 2.81D-13 1.52D-09 XBig12= 2.84D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 529 with 66 vectors. Isotropic polarizability for W= 0.000000 456.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.74822 4.75332 4.75684 4.76435 4.76783 4.76879 4.77735 4.78279 4.79451 4.79873 4.80276 4.81388 4.82742 4.83757 4.85159 4.87481 4.88736 4.90127 4.91656 4.94859 4.95208 4.95734 4.96650 4.97173 4.98320 4.98444 5.02325 5.03285 5.05000 5.05180 5.05269 5.07665 5.08827 5.10374 5.10417 5.13076 5.14489 5.15508 5.16641 5.16878 5.17588 5.18075 5.20103 5.20321 5.21128 5.23580 5.25180 5.28462 5.29116 5.29671 5.30551 5.33594 5.36509 5.36603 5.38485 5.38881 5.40179 5.40406 5.41027 5.42298 5.43023 5.44139 5.45943 5.45944 5.47581 5.49311 5.50234 5.50994 5.52461 5.52462 5.53439 5.53478 5.55382 5.56647 5.58614 5.59422 5.60453 5.62100 5.63026 5.63525 5.64523 5.66159 5.66660 5.69223 5.70012 5.70046 5.71241 5.74869 5.76265 5.76557 5.79405 5.80007 5.80416 5.81792 5.84154 5.85234 5.85788 5.87051 5.87160 5.88379 5.88692 5.89131 5.89808 5.92826 5.93217 5.94717 5.95383 5.95910 5.96896 5.97798 6.00253 6.01011 6.01042 6.01993 6.05300 6.05835 6.06404 6.07035 6.10393 6.11151 6.11731 6.12634 6.13732 6.16131 6.16795 6.18690 6.21425 6.23559 6.24587 6.26912 6.29735 6.30574 6.31862 6.33819 6.37879 6.38745 6.40521 6.40651 6.43897 6.45772 6.49667 6.52217 6.63380 6.64941 6.67406 6.71557 6.73620 6.78086 6.90100 6.98613 7.02930 7.23274 7.32339 7.37774 7.39548 7.40901 7.47778 7.47805 7.52312 7.56793 7.57375 7.68423 8.00369 8.23566 8.24027 8.75868 8.76057 9.07968 9.08760 9.83037 10.10592 10.11021 10.67574 10.69166 10.77035 10.97931 10.98241 11.47342 11.48384 11.51636 11.51870 11.52181 11.52490 11.52534 11.52723 11.53071 11.53467 11.53528 11.53827 11.53869 11.54107 11.54173 11.54208 11.55038 11.55446 11.55585 11.56024 11.58785 11.59573 11.60212 11.60460 11.60576 11.61233 11.61391 11.62069 11.62072 11.62687 11.62875 11.62996 11.63330 11.63711 11.63887 11.64145 11.64581 11.66137 11.70929 11.71934 11.72004 11.72188 11.72659 11.72781 11.72917 11.73108 11.73445 11.73795 11.74382 11.74850 11.75029 11.75688 11.75979 11.76325 11.77088 11.77523 11.85799 11.89450 11.90507 11.90809 11.92061 11.93762 11.94106 11.97794 11.98852 12.21237 12.22397 12.25883 12.26350 13.14198 13.56908 13.60262 14.51935 14.88676 15.00010 15.03635 15.06070 15.06538 15.09798 15.12297 15.12525 15.23719 15.23963 20.30048 20.45800 20.55039 20.55283 20.58460 20.59822 20.63246 20.66361 20.72333 20.96326 28.12934 39.74177 39.74956 39.75525 39.75531 39.75831 39.75959 39.76156 39.76232 39.76307 39.76875 39.77268 39.77655 39.77728 39.78227 39.78286 39.79393 39.79769 39.80184 39.91426 39.93125 39.93782 39.95884 39.97231 39.97948 40.00775 40.01013 40.01014 48.92126 79.47826 79.54263 79.56584 79.58007 79.60867 79.65067 79.65615 79.78922 79.79793 103.22221 103.28883 103.42477 103.46296 103.49002 103.49238 103.50157 103.55060 103.59946 103.88206 147.14321 254.08683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B B B B B B B B B B I I I I I I I I I O C 0.265799 0.165435 0.412009 0.412010 0.165435 0.401301 -1.295115 0.144245 0.401299 0.475523 -0.307028 -0.307027 -0.267210 -0.312822 -0.287877 -0.312822 -0.267210 -0.178516 -0.197171 -0.394168 0.283911 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B B B B B B B B B B I I I I I I I I I O C 0.265799 0.165435 0.412009 0.412010 0.165435 0.401301 -1.295115 0.144245 0.401299 0.475523 -0.307028 -0.307027 -0.267210 -0.312822 -0.287877 -0.312822 -0.267210 -0.178516 -0.197171 -0.394168 0.283911 -1.00000 469.891 -0.000 446.686 4.607 -0.000 452.787 822.276 0.000 802.804 7.104 -0.000 868.782 -2.5302 -2.0186 -1.4759 -0.0003 0.0002 0.0003 32.8251 39.1926 40.7988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8251 39.1926 40.7987 40.8824 45.5835 48.0201 52.1360 52.4028 59.0729 59.9973 62.6057 63.4498 64.9800 66.3585 73.5903 74.3994 80.1299 139.2733 139.5675 146.5583 146.7883 149.1042 151.1981 209.8063 242.0396 257.5103 354.4649 370.1930 370.8999 394.5980 412.5489 422.0936 423.6397 510.6059 532.0104 540.6927 542.0734 595.6421 629.5663 653.7393 661.6981 688.6913 689.3199 693.1134 815.9506 823.5500 840.4619 846.3831 855.1783 919.9619 928.5258 939.0526 946.1534 954.0296 1069.7600 1091.0225 2048.1815 16.8233 22.6597 55.3615 40.9261 92.3577 39.2370 91.6483 124.3007 117.7128 86.4634 108.3104 125.7235 102.3109 123.8638 78.2848 64.9271 62.3927 102.3112 96.0415 112.1683 110.6922 114.8712 115.2782 15.5365 15.3483 15.3933 11.2335 12.3788 11.9795 11.7575 12.1257 12.3707 11.2805 11.0600 11.0485 11.0750 11.1045 11.0397 11.0186 11.0521 11.0769 11.1513 11.1162 11.1544 11.0332 11.0850 11.0601 11.0815 11.0831 11.0831 11.0351 11.0496 11.0330 11.0273 11.0436 11.0428 13.4383 0.0107 0.0205 0.0543 0.0403 0.1131 0.0533 0.1468 0.2011 0.2420 0.1834 0.2501 0.2982 0.2545 0.3214 0.2498 0.2117 0.2360 1.1693 1.1022 1.4195 1.4052 1.5047 1.5527 0.4029 0.5298 0.6014 0.8316 0.9995 0.9710 1.0786 1.2159 1.2986 1.1928 1.6989 1.8424 1.9076 1.9225 2.3077 2.5731 2.7829 2.8575 3.1162 3.1121 3.1572 4.3279 4.4296 4.6030 4.6772 4.7756 5.5265 5.6055 5.7409 5.8193 5.9135 7.4462 7.7445 33.2147 1.7214 0.4457 0.2852 0.1745 0.0647 0.2427 0.1246 0.0004 0.0100 0.1199 0.0222 0.0001 0.0141 0.0088 0.1706 0.2159 0.1947 0.0004 0.0012 0.0229 0.0005 0.0002 0.0158 0.1781 1.1309 4.4988 0.0138 6.8679 4.3789 5.5753 8.2813 1.4359 5.2727 2.2441 0.2394 2.9506 0.6375 5.8541 3.8458 1.5336 2.7652 7.5279 3.6105 6.2367 40.4677 41.4151 14.4670 1.4676 13.0907 0.7474 87.6410 106.2025 21.1258 8.3780 32.7283 143.3708 7.6779 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 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