Gaussian 16 GINC-A2 TYSONVU Template file ES64L-G16RevC.01 9-Jun-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 46 46 (5D, 7F) def2SVP RwB97XD def2SVP FTS #opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf=(solvent=acetonitrile) nosymm def2svp 378.24741919999974 0 1 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6249,1.4564,-2.7986;.7791,.4809,-1.8274;.4209,1.9404,-2.0362;-.4632,2.1391,-2.6475;.5818,2.6217,-1.1966;.9936,.1857,-3.3001;1.6502,-.6505,-3.554;.1284,.3266,-3.953;2.6527,1.1525,-1.912;2.8702,1.8088,-1.0655;3.3479,.3363,-2.1241;1.7712,2.99,-4.8616;.0928,2.6023,-5.0957;2.1942,1.7215,-5.9287;1.3073,4.3973,-4.0067;1.6028,3.8927,-6.1963;3.3839,3.5189,-4.8532;.7004,-.4027,-.6389;.4878,-1.5303,.828;.896,-.0333,.8494;.1703,.6712,1.2813;1.9261,.1934,1.1634;-.5963,-1.149,-.2157;-.9386,-1.9473,-.8891;-1.426,-.5201,.1389;1.4693,-1.7135,-.3625;2.5418,-1.6097,-.1381;1.2695,-2.5549,-1.0409;.3141,-2.4321,2.01;1.2541,-2.4769,2.5941;-.4678,-2.0149,2.673;-.0407,-3.7104,1.5462;-.414,-4.6068,2.5581;-.4344,-5.6029,2.0885;.3483,-4.6408,3.3593;-1.7727,-4.3017,3.1587;-2.7884,-3.7607,2.3623;-2.0445,-4.577,4.5016;-4.0517,-3.5021,2.8887;-2.5793,-3.5291,1.3156;-3.306,-4.3338,5.0443;-1.2594,-4.9871,5.1424;-4.2915,-3.798,4.2255;-4.8492,-3.0765,2.2774;-3.5276,-4.5452,6.0916;-5.5033,-3.5536,4.7389; g16 Output=MeCN_DualBCP_TS.log nprocshared=32 mem=60GB # opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf 1/5=1,7=10,10=4,11=1,18=120,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=2,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,7=10,11=1,18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Template file Add virtual bond connecting atoms S12 and C1 Dist= 4.87D+00. Add virtual bond connecting atoms F13 and H4 Dist= 4.82D+00. Add virtual bond connecting atoms F13 and H8 Dist= 4.81D+00. The following ModRedundant input section has been read: B 1 12 B 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 18 4 5 13 7 8 13 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.6157 1.5051 1.5049 1.3909 2.5747 1.5172 1.5173 1.483 1.093 1.0932 2.5529 1.0931 1.0929 2.5467 1.093 1.093 1.7384 1.7108 1.7107 1.6201 1.6973 1.5459 1.5548 1.5446 1.5518 1.5524 1.5539 1.4968 1.0998 1.1004 1.0991 1.0998 1.1006 1.0991 1.1076 1.1067 1.4054 1.4025 1.1014 1.1065 1.5165 1.3995 1.3976 1.3928 1.0922 1.3947 1.0932 1.39 1.0913 1.3887 1.0912 1.3386 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 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 13 7 8 7 8 8 13 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 82.6302 150.5789 96.0091 109.7857 105.0569 109.7504 105.0545 126.7909 150.3726 94.9842 132.1382 132.0241 114.978 118.1407 116.2875 117.3245 115.8026 113.1483 118.1186 114.9797 117.3318 116.2838 115.8121 113.2218 120.6343 120.6314 118.1688 85.4246 94.1408 94.2558 103.6292 89.3905 89.3669 85.0091 85.6968 89.954 85.7041 89.9331 85.9372 53.8881 96.9837 97.2011 128.4924 123.2555 128.5048 87.6031 88.1401 87.6592 87.4785 87.5971 126.9306 87.417 126.7191 127.3945 73.9142 116.5939 116.2535 116.726 116.6721 111.9445 73.6531 116.2074 116.2629 116.8083 116.7746 112.2019 73.8928 116.2065 116.6623 116.6284 116.634 112.0333 110.0206 109.142 108.4625 107.3947 110.578 111.232 114.2331 105.9812 111.0202 113.3066 107.0792 109.524 109.6777 120.1763 121.0057 118.8059 120.9939 119.2315 119.7711 121.0246 119.8328 119.1424 118.7155 121.569 119.7155 118.6721 121.5563 119.7688 121.784 119.0861 119.1291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 A104 A105 A106 A107 A108 A109 1 13 14 1 13 14 12 12 12 12 12 12 16 17 15 16 17 15 13 1 1 13 1 1 -1 -1 -1 -2 -2 -2 170.4336 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 189.0537 188.3965 180.0633 180.0133 181.9231 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 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 13 13 8 8 8 13 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 18 18 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 13 13 13 8 12 13 13 13 4 12 4 8 4 8 4 8 4 8 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 -0.0986 179.8807 -62.4931 154.9727 -176.0073 41.4585 44.891 -97.6432 -154.9858 62.4924 -41.4425 176.0357 97.628 -44.8937 -94.4701 94.3107 -42.32 146.4608 -146.6419 42.1388 85.5426 -85.6766 -0.2273 -89.2823 88.7946 179.7594 -50.5431 -139.598 38.4788 129.4436 50.0957 -38.9592 139.1177 -129.9176 179.747 90.6921 -91.231 -0.2663 61.106 -155.6041 -108.9985 34.2914 155.5817 -61.1051 -34.2959 109.0173 63.4705 -179.2984 -61.9565 -33.3074 83.9238 -158.7344 160.0169 -82.7519 34.5899 -22.9217 -95.6388 120.5097 74.9371 -18.9023 23.2112 95.9302 -120.196 -75.0584 18.3541 27.313 -27.0243 121.5161 67.1789 -67.0075 -121.3448 -152.7504 152.9123 175.9346 63.659 -71.8134 44.0253 -68.2503 156.2772 -43.7086 -155.9842 68.5433 -179.9288 67.7693 -67.6712 -44.0799 -156.3817 68.1778 44.1551 -68.1468 156.4128 -176.0089 71.7918 -63.8531 43.6426 -68.5567 155.7984 -44.0334 -156.2327 68.1224 -44.1167 67.9963 -155.8528 43.4015 155.5145 -68.3346 -179.8079 -67.6949 68.456 43.8725 155.43 -67.7512 -43.8337 67.7237 -155.4575 179.7179 -68.7246 68.0941 -43.4525 68.2265 -155.6431 44.1298 155.8088 -68.0608 -179.9108 -68.2318 67.8985 -58.0724 59.5265 -179.1394 -177.5444 -59.9455 61.3886 62.4953 -179.9059 -58.5718 -171.6337 67.6439 -51.5946 -167.2354 -51.3018 72.6385 33.3302 -147.9483 -84.7582 93.9634 158.0003 -23.2781 178.533 -2.1498 -0.2165 179.1007 -178.0613 2.0853 0.6774 -179.1759 -0.3063 179.7343 -179.6198 0.4208 -0.5993 -179.9884 179.2551 -0.134 0.3898 -179.9407 -179.65 0.0194 0.0567 -179.6126 179.457 -0.2123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 46 1.00e+00 60 F Berny optimization. saddle point Step number 7 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01308 -0.00001 0.00104 0.00162 0.00202 0.00241 0.00265 0.00332 0.00537 0.00589 0.00815 0.01070 0.01309 0.01414 0.01454 0.01503 0.01530 0.01649 0.01717 0.01760 0.01846 0.01859 0.01915 0.02036 0.02126 0.02234 0.02362 0.02461 0.02509 0.02531 0.02594 0.02610 0.02647 0.02802 0.03051 0.03300 0.03325 0.03387 0.03508 0.03565 0.03636 0.04342 0.04407 0.04445 0.04504 0.04733 0.04759 0.04767 0.04871 0.05205 0.05306 0.05970 0.06067 0.06238 0.06814 0.07397 0.07860 0.08707 0.08744 0.09317 0.10208 0.10323 0.10434 0.10468 0.10798 0.10905 0.10985 0.11604 0.11820 0.11911 0.12008 0.12124 0.12344 0.13144 0.13328 0.14177 0.14317 0.14747 0.15021 0.15519 0.17232 0.17591 0.18229 0.18865 0.19038 0.19779 0.20602 0.20820 0.21184 0.22005 0.22410 0.23670 0.23735 0.24417 0.24448 0.25489 0.27808 0.30261 0.30636 0.31115 0.31723 0.32191 0.32535 0.32600 0.32899 0.33252 0.33313 0.33909 0.34224 0.34394 0.34464 0.34574 0.34670 0.34857 0.35146 0.36205 0.36314 0.36371 0.36616 0.36656 0.36780 0.36830 0.36947 0.39127 0.40345 0.43119 0.44190 0.46522 0.49583 0.49783 0.53673 0.54515 R5 A1 D11 D6 D12 1 0.52631 0.26944 0.18910 -0.18795 0.18280 D5 D41 D46 D45 D42 1 2 0.00000824 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 3.05512 2.84456 2.84428 2.62801 4.85967 2.86636 2.86643 2.80196 2.06561 2.06587 4.81835 2.06572 2.06539 4.80437 2.06540 2.06548 3.28529 3.23265 3.23241 3.06094 3.20700 2.92138 2.93843 2.91892 2.93258 2.93352 2.93638 2.82853 2.07833 2.07959 2.07699 2.07836 2.07990 2.07702 2.09303 2.09142 2.65571 2.65027 2.08133 2.09095 2.86571 2.64462 2.64100 2.63201 2.06404 2.63551 2.06586 2.62668 2.06226 2.62424 2.06207 2.52946 1.44582 2.62601 1.67514 1.91776 1.83319 1.91702 1.83305 2.21136 2.62113 1.65819 2.30666 2.30433 2.00602 2.06200 2.02966 2.04806 2.02092 1.97680 2.06158 2.00616 2.04807 2.02964 2.02109 1.97824 2.10562 2.10534 2.06254 1.49198 1.64218 1.64540 1.80679 1.56026 1.55976 1.48403 1.49597 1.57006 1.49616 1.56967 1.50039 0.94218 1.69108 1.69561 2.24277 2.15132 2.24279 1.52882 1.53832 1.52977 1.52677 1.52888 2.21555 1.52568 2.21163 2.22331 1.29014 2.03504 2.02894 2.03728 2.03630 1.95373 1.28553 2.02822 2.02917 2.03864 2.03812 1.95828 1.28978 2.02811 2.03630 2.03552 2.03557 1.95531 1.92014 1.90500 1.89287 1.87437 1.93002 1.94144 1.99383 1.84962 1.93760 1.97762 1.86893 1.91164 1.91423 2.09741 2.11202 2.07355 2.11174 2.08094 2.09045 2.11229 2.09146 2.07943 2.07200 2.12183 2.08935 2.07123 2.12159 2.09031 2.12549 2.07846 2.07922 2.97601 3.29877 3.28758 3.14334 3.14179 3.17484 -0.00196 3.13905 -1.09251 2.70437 -3.07557 0.72131 0.78093 -1.70538 -2.70448 1.09251 -0.72080 3.07618 1.70516 -0.78105 -1.64801 1.64534 -0.73741 2.55593 -2.55901 0.73433 1.49394 -1.49590 -0.00457 -1.55912 1.54922 3.13683 -0.88242 -2.43698 0.67136 2.25897 0.87318 -0.68137 2.42697 -2.26861 3.13631 1.58175 -1.59309 -0.00549 1.06660 -2.71547 -1.90749 0.59362 2.71507 -1.06671 -0.59366 1.90774 1.10820 -3.12884 -1.08104 -0.57763 1.46851 -2.76688 2.78945 -1.44759 0.60020 -0.39696 -1.66691 2.10515 1.30557 -0.33244 0.40301 1.67305 -2.09878 -1.30803 0.32111 0.47790 -0.47198 2.12114 1.17127 -1.16860 -2.11848 -2.66544 2.66787 3.07072 1.11109 -1.25327 0.76835 -1.19128 2.72754 -0.76273 -2.72236 1.19646 -3.14050 1.18269 -1.18119 -0.76933 -2.72934 1.18997 0.77065 -1.18935 2.72995 -3.07187 1.25305 -1.11443 0.76159 -1.19667 2.71903 -0.76851 -2.72677 1.18893 -0.77005 1.18683 -2.72018 0.75740 2.71428 -1.19273 -3.13839 -1.18150 1.19467 0.76573 2.71282 -1.18249 -0.76506 1.18203 -2.71328 3.13691 -1.19918 1.18869 -0.75829 1.19085 -2.71662 0.77030 2.71943 -1.18803 -3.14013 -1.19100 1.18472 -1.01416 1.03832 -3.12712 -3.09952 -1.04704 1.07070 1.09025 -3.14045 -1.02271 -2.99792 1.17842 -0.90276 -2.91982 -0.89643 1.26672 0.58352 -2.58030 -1.47747 1.64190 2.75937 -0.40445 3.11610 -0.03736 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0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.05512 2.84456 2.84428 2.62801 4.85966 2.86636 2.86643 2.80196 2.06561 2.06587 4.81838 2.06572 2.06539 4.80436 2.06540 2.06548 3.28529 3.23265 3.23241 3.06094 3.20700 2.92138 2.93843 2.91892 2.93258 2.93352 2.93638 2.82853 2.07833 2.07959 2.07699 2.07836 2.07990 2.07702 2.09303 2.09142 2.65571 2.65027 2.08133 2.09095 2.86571 2.64462 2.64100 2.63201 2.06404 2.63551 2.06586 2.62668 2.06226 2.62424 2.06207 2.52946 1.44583 2.62601 1.67514 1.91776 1.83319 1.91702 1.83305 2.21135 2.62113 1.65819 2.30666 2.30433 2.00603 2.06200 2.02965 2.04806 2.02092 1.97680 2.06158 2.00616 2.04807 2.02964 2.02109 1.97824 2.10562 2.10534 2.06254 1.49198 1.64218 1.64540 1.80679 1.56026 1.55975 1.48403 1.49597 1.57006 1.49616 1.56967 1.50039 0.94218 1.69108 1.69562 2.24277 2.15132 2.24279 1.52882 1.53832 1.52977 1.52677 1.52888 2.21555 1.52568 2.21163 2.22331 1.29014 2.03504 2.02894 2.03728 2.03630 1.95373 1.28553 2.02822 2.02917 2.03864 2.03812 1.95828 1.28978 2.02811 2.03630 2.03552 2.03557 1.95531 1.92014 1.90500 1.89287 1.87437 1.93002 1.94144 1.99383 1.84962 1.93760 1.97762 1.86893 1.91164 1.91423 2.09741 2.11202 2.07355 2.11174 2.08094 2.09045 2.11229 2.09146 2.07943 2.07200 2.12183 2.08935 2.07123 2.12159 2.09031 2.12549 2.07846 2.07922 2.97601 3.29877 3.28758 3.14334 3.14179 3.17484 -0.00196 3.13905 -1.09251 2.70437 -3.07557 0.72131 0.78093 -1.70538 -2.70448 1.09251 -0.72080 3.07618 1.70516 -0.78105 -1.64801 1.64534 -0.73741 2.55593 -2.55901 0.73433 1.49394 -1.49590 -0.00458 -1.55914 1.54920 3.13681 -0.88244 -2.43699 0.67135 2.25895 0.87317 -0.68139 2.42695 -2.26863 3.13629 1.58174 -1.59311 -0.00550 1.06660 -2.71547 -1.90749 0.59362 2.71507 -1.06671 -0.59366 1.90774 1.10821 -3.12883 -1.08104 -0.57763 1.46852 -2.76688 2.78945 -1.44759 0.60020 -0.39695 -1.66690 2.10516 1.30556 -0.33246 0.40302 1.67306 -2.09877 -1.30803 0.32109 0.47791 -0.47196 2.12115 1.17128 -1.16859 -2.11847 -2.66543 2.66788 3.07072 1.11108 -1.25327 0.76835 -1.19128 2.72754 -0.76273 -2.72236 1.19646 -3.14050 1.18269 -1.18119 -0.76933 -2.72934 1.18997 0.77065 -1.18935 2.72995 -3.07187 1.25305 -1.11443 0.76159 -1.19667 2.71903 -0.76851 -2.72677 1.18893 -0.77005 1.18683 -2.72018 0.75740 2.71428 -1.19273 -3.13839 -1.18150 1.19467 0.76573 2.71282 -1.18249 -0.76506 1.18203 -2.71328 3.13692 -1.19918 1.18869 -0.75829 1.19085 -2.71662 0.77030 2.71943 -1.18803 -3.14013 -1.19100 1.18472 -1.01416 1.03832 -3.12712 -3.09953 -1.04704 1.07070 1.09025 -3.14045 -1.02271 -2.99792 1.17842 -0.90276 -2.91981 -0.89643 1.26672 0.58351 -2.58031 -1.47748 1.64189 2.75936 -0.40446 3.11610 -0.03736 -0.00376 3.12596 -3.10786 0.03625 0.01180 -3.12727 -0.00535 3.13701 -3.13500 0.00735 -0.01046 -3.14142 3.12862 -0.00233 0.00678 -3.14057 -3.13556 0.00027 0.00102 -3.13481 3.13216 -0.00367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000048 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.651354e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 18 4 5 13 7 8 13 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.6167 1.5053 1.5051 1.3907 2.5716 1.5168 1.5169 1.4827 1.0931 1.0932 2.5498 1.0931 1.093 2.5424 1.093 1.093 1.7385 1.7106 1.7105 1.6198 1.6971 1.5459 1.555 1.5446 1.5519 1.5524 1.5539 1.4968 1.0998 1.1005 1.0991 1.0998 1.1006 1.0991 1.1076 1.1067 1.4053 1.4025 1.1014 1.1065 1.5165 1.3995 1.3976 1.3928 1.0922 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 13 7 8 7 8 8 13 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 82.8396 150.4591 95.9783 109.8795 105.0339 109.837 105.0261 126.7013 150.1795 95.0075 132.1618 132.0285 114.9367 118.1441 116.2907 117.3455 115.7902 113.2625 118.1198 114.9447 117.3456 116.2897 115.7998 113.3448 120.6434 120.6271 118.1751 85.484 94.09 94.2742 103.5215 89.3965 89.3674 85.0288 85.713 89.9581 85.7234 89.9353 85.9657 53.9831 96.892 97.1513 128.5013 123.2618 128.5022 87.5951 88.1391 87.6495 87.4777 87.5985 126.9417 87.4152 126.7173 127.3861 73.9193 116.5994 116.2499 116.7273 116.6712 111.9403 73.6555 116.2086 116.263 116.8057 116.7756 112.201 73.8991 116.2024 116.6715 116.6266 116.6297 112.0308 110.0158 109.1485 108.4537 107.3938 110.5821 111.2361 114.2378 105.9752 111.0165 113.3094 107.0818 109.5288 109.6774 120.1725 121.0101 118.8054 120.9936 119.229 119.774 121.0253 119.832 119.1425 118.717 121.5719 119.711 118.6729 121.5581 119.7662 121.7817 119.0868 119.1307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 A105 A106 A107 A108 1 13 14 1 13 12 12 12 12 12 16 17 15 16 17 13 1 1 13 1 -1 -1 -1 -2 -2 170.5128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 189.0055 188.3642 180.1001 180.0115 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 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 13 13 8 8 8 13 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 18 18 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 13 13 13 8 12 13 13 13 4 12 4 8 4 8 4 8 4 8 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 -0.1122 179.8545 -62.5962 154.949 -176.2174 41.3278 44.7438 -97.711 -154.955 62.5959 -41.2988 176.2522 97.6983 -44.7507 -94.4238 94.2708 -42.2507 146.444 -146.6206 42.074 85.5966 -85.7087 -0.2616 -89.3311 88.7638 179.7269 -50.5591 -139.6286 38.4663 129.4294 50.0297 -39.0398 139.0551 -129.9818 179.6972 90.6277 -91.2774 -0.3143 61.1119 -155.585 -109.2914 34.0117 155.562 -61.118 -34.0144 109.3056 63.4955 -179.2692 -61.9393 -33.0957 84.1397 -158.5304 159.8236 -82.941 34.3889 -22.7441 -95.5069 120.6164 74.8034 -19.0473 23.0905 95.8588 -120.2513 -74.9443 18.3984 27.3819 -27.0422 121.5326 67.1086 -66.9561 -121.3801 -152.7182 152.8577 175.9392 63.6605 -71.8073 44.0232 -68.2555 156.2767 -43.7012 -155.9799 68.5523 -179.9372 67.763 -67.6774 -44.0796 -156.3794 68.1801 44.1551 -68.1447 156.4148 -176.0051 71.7946 -63.8524 43.636 -68.5644 155.7887 -44.0323 -156.2327 68.1204 -44.1208 68.0004 -155.8551 43.3956 155.5168 -68.3387 -179.8164 -67.6952 68.4494 43.8728 155.4329 -67.752 -43.8349 67.7252 -155.4597 179.732 -68.7079 68.1071 -43.4466 68.2306 -155.6507 44.1349 155.8121 -68.0692 -179.9164 -68.2392 67.8795 -58.1072 59.4916 -179.1708 -177.5896 -59.9908 61.3467 62.4665 -179.9347 -58.5971 -171.7682 67.5183 -51.7243 -167.2931 -51.3617 72.5774 33.433 -147.8402 -84.6528 94.0741 158.1 -23.1731 178.5396 -2.1407 -0.2152 179.1046 -178.0676 2.077 0.6763 -179.1791 -0.3064 179.7374 -179.6225 0.4213 -0.5996 -179.9898 179.2569 -0.1334 0.3885 -179.9416 -179.6545 0.0154 0.0583 -179.6115 179.4598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.24741919999974 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2.151602 2.157311 0.000000 8.569215 6.952679 7.890315 8.092691 8.052327 7.877177 8.028530 8.079344 8.492311 8.653455 8.640855 10.892145 10.225442 11.122002 11.135033 12.298224 11.965378 5.701342 4.252627 5.457552 5.439637 6.270551 4.279595 4.163081 4.164408 5.457223 6.270669 5.435589 3.393694 4.246760 2.920210 2.867284 2.528145 3.000849 3.407211 1.399475 0.000000 10.157617 8.580976 9.557979 9.943160 9.550650 9.634576 9.693322 10.019123 9.799849 9.794075 9.854492 12.627877 12.177627 12.898359 12.812453 14.124260 13.504500 7.169233 5.402602 6.528759 6.543925 7.045492 6.010844 6.102210 5.992897 6.648234 7.164965 6.766826 4.044679 4.346887 3.519855 3.673945 2.537041 3.077848 2.651952 1.397558 2.407591 0.000000 9.450070 7.844754 8.604133 8.694140 8.704856 8.804306 9.070734 8.898694 9.476337 9.585131 9.733743 11.674087 10.882232 12.008416 11.782574 13.016526 12.829647 6.685950 5.363787 6.379961 6.152643 7.237906 5.213079 5.143560 4.838257 6.655947 7.500384 6.687056 4.579973 5.410179 3.885250 4.235171 3.815976 4.258366 4.569393 2.430197 1.392800 2.790253 0.000000 7.718329 6.108329 7.089590 7.244338 7.363778 6.927121 7.069742 7.079966 7.735331 7.998716 7.875847 9.984667 9.272755 10.145682 10.313669 11.364584 11.106144 4.940416 3.697261 4.955229 5.023590 5.849693 3.461551 3.177723 3.435505 4.749023 5.663458 4.622560 3.172775 4.176326 2.931729 2.556422 2.718976 3.080456 3.739771 2.155069 1.092242 3.396302 2.154937 0.000000 10.927647 9.334845 10.172884 10.457085 10.124288 10.422782 10.587961 10.708217 10.678994 10.640987 10.839460 13.326129 12.752911 13.687280 13.397511 14.772498 14.292932 7.989685 6.327146 7.331222 7.162521 7.931117 6.723105 6.824151 6.496209 7.675152 8.273562 7.819617 5.090431 5.495536 4.364079 4.825384 3.823472 4.312618 4.035552 2.430518 2.790912 1.394650 2.427708 3.883120 0.000000 10.623793 9.089846 10.117680 10.593202 10.072749 10.154320 10.141453 10.629230 10.135401 10.086019 10.114699 13.145350 12.816466 13.392354 13.352591 14.681039 13.913394 7.633719 5.796752 6.898974 6.997361 7.264507 6.625410 6.763637 6.711940 6.959660 7.326950 7.107617 4.335840 4.367245 3.944021 4.005337 2.745527 3.224069 2.425146 2.160629 3.401579 1.093205 3.883393 4.302552 2.150603 0.000000 10.586681 8.985845 9.720629 9.868833 9.719211 10.029319 10.287789 10.182874 10.512256 10.526432 10.763964 12.866469 12.136903 13.257562 12.900408 14.237980 13.960497 7.756865 6.288553 7.245622 6.969186 7.997535 6.360815 6.395995 5.977067 7.656101 8.398511 7.762359 5.289178 5.926462 4.494286 5.025496 4.297536 4.764691 4.794593 2.781386 2.394229 2.394166 1.389979 3.387036 1.388690 3.383493 0.000000 9.403545 7.830092 8.469916 8.424219 8.612984 8.723201 9.072497 8.687084 9.586706 9.736500 9.919568 11.481987 10.551237 11.841271 11.553343 12.740773 12.739726 6.822293 5.745991 6.660029 6.346096 7.607664 5.300344 5.165792 4.784952 6.987450 7.917021 6.986418 5.210594 6.139806 4.524605 4.905496 4.700124 5.089293 5.534865 3.426767 2.173119 3.881368 1.091302 2.506633 3.408410 4.974437 2.150953 0.000000 11.901810 10.323021 11.127112 11.430781 11.019160 11.450581 11.621004 11.756097 11.607860 11.512125 11.772730 14.312813 13.766333 14.713741 14.330632 15.767254 15.246526 8.964487 7.274291 8.209444 8.001598 8.742845 7.743327 7.890059 7.491350 8.639259 9.177228 8.823511 5.988401 6.270292 5.238177 5.788877 4.709972 5.169209 4.742849 3.426511 3.881936 2.174560 3.408900 4.974134 1.091199 2.498242 2.150299 4.295454 0.000000 11.528006 9.948686 10.553072 10.614756 10.513108 11.000620 11.336761 11.074193 11.534433 11.518287 11.861621 13.715294 12.893444 14.180123 13.648762 15.027582 14.869164 8.798345 7.436776 8.276070 7.875043 9.056053 7.381742 7.429490 6.860996 8.835877 9.607523 8.963285 6.521703 7.167549 5.654576 6.329078 5.636039 6.076052 6.109495 4.119919 3.614067 3.614808 2.352158 4.502169 2.351570 4.497578 1.338534 2.591081 2.591560 0.000000 0.5477488 0.0490201 0.0471158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 9.38D-02 1.02D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 1.31D-02 2.60D-02. 135 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 4.56D-04 4.54D-03. 135 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 8.35D-06 4.18D-04. 135 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 9.45D-08 3.42D-05. 135 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 6.82D-10 3.90D-06. 134 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 4.20D-12 2.98D-07. 52 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 2.19D-14 2.18D-08. 3 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 4.98D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.57D-16 Solved reduced A of dimension 999 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 255.584 -7.160 210.346 -6.852 -19.144 249.506 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 6 6 6 1 1 6 1 1 6 1 1 16 9 9 9 9 9 6 6 6 1 1 6 1 1 6 1 1 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9 -0.000011120 0.000148593 -0.000212040 0.000030656 -0.000050305 0.000086874 0.000012201 -0.000027323 -0.000006971 0.000006387 0.000015683 -0.000012874 0.000002004 0.000010439 -0.000006669 -0.000000750 0.000016218 0.000026843 0.000005680 0.000003973 -0.000002102 0.000010458 0.000010340 -0.000018471 -0.000032566 -0.000046015 0.000047452 -0.000000958 0.000001595 -0.000002207 -0.000002058 0.000006384 -0.000013948 0.000007062 0.000117645 -0.000167961 0.000059077 -0.000026715 0.000064552 -0.000016667 0.000032923 0.000107728 0.000021184 -0.000105504 0.000003295 0.000000309 -0.000046748 0.000064435 -0.000090468 -0.000063140 0.000048735 -0.000021021 0.000013343 -0.000023783 0.000000313 -0.000013725 0.000006016 -0.000007730 0.000008978 -0.000018246 -0.000002170 0.000004649 0.000007387 0.000006549 0.000004672 0.000007685 0.000012275 -0.000006041 0.000000059 0.000000074 -0.000003016 0.000007717 -0.000003643 -0.000004171 0.000003009 -0.000018469 0.000008054 -0.000019203 0.000011468 -0.000000563 0.000006308 0.000002562 -0.000005562 0.000013114 -0.000017901 -0.000043511 -0.000008945 0.000008358 0.000003646 0.000002511 -0.000001976 0.000003395 0.000002671 0.000014856 0.000035303 0.000011502 -0.000014736 0.000002202 -0.000010503 0.000005620 0.000004365 -0.000003793 0.000008647 0.000000156 0.000005019 0.000001918 0.000002372 0.000006202 -0.000004256 0.000001615 0.000006834 -0.000010614 0.000008275 -0.000008257 0.000017374 -0.000003824 0.000000131 0.000005691 -0.000006772 -0.000001661 0.000014329 -0.000002171 -0.000005915 0.000003264 -0.000001826 0.000002288 -0.000046895 0.000005987 0.000019787 -0.000001620 -0.000005016 0.000004677 -0.000003139 0.000000350 -0.000002883 0.000040445 -0.000009204 -0.000016401 0.000212040 0.000037751 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 4 -1768.57379161 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT19125.900S Tue Jun 9 20:30:49 2026 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.115443 -0.259969 0.286974 0.287051 0.359981 1.377472 -0.455710 -0.453699 -0.453686 -0.353198 -0.444371 -0.153237 -0.300429 0.172552 0.185048 0.166140 0.368331 -0.422967 0.392874 -0.163069 0.009799 0.003363 -0.047596 -0.050310 0.285727 -0.221628 -0.00000 -24.76874 -24.76457 -19.27025 -10.41685 -10.41123 -10.38891 -10.38539 -10.35811 -10.35553 -10.35543 -10.35382 -10.34917 -10.33242 -10.31861 -10.31750 -10.31601 -10.31596 -10.31425 -10.31362 -10.31307 -10.31300 -8.27594 -6.22982 -6.22978 -6.22253 -1.34339 -1.31826 -1.23682 -1.22856 -1.22585 -1.19619 -1.14418 -1.10925 -1.04317 -0.96686 -0.87563 -0.85764 -0.85489 -0.83666 -0.83181 -0.83054 -0.79295 -0.77806 -0.77711 -0.74882 -0.72158 -0.68924 -0.68668 -0.65358 -0.64176 -0.63766 -0.63658 -0.63630 -0.62698 -0.61857 -0.60382 -0.59872 -0.59369 -0.57736 -0.56795 -0.56675 -0.55634 -0.55541 -0.54380 -0.53581 -0.53400 -0.53030 -0.52801 -0.52451 -0.51981 -0.51891 -0.50603 -0.49739 -0.49351 -0.49191 -0.47814 -0.47742 -0.47390 -0.46419 -0.46023 -0.46019 -0.45940 -0.45601 -0.44853 -0.44668 -0.44625 -0.43445 -0.43076 -0.42355 -0.41671 -0.41431 -0.41053 -0.40200 -0.39602 -0.35423 -0.34713 -0.32604 -0.32418 -0.01137 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2.13296 2.13588 2.14604 2.16583 2.18768 2.19394 2.20008 2.21259 2.24714 2.25266 2.25788 2.27093 2.27244 2.29355 2.30894 2.31494 2.32762 2.34074 2.34447 2.35802 2.36022 2.37989 2.38296 2.39455 2.40603 2.41659 2.42158 2.42912 2.43720 2.44845 2.45157 2.46125 2.47356 2.50917 2.51549 2.54908 2.55528 2.56159 2.56953 2.58880 2.60955 2.61599 2.63163 2.68577 2.69182 2.70440 2.71987 2.73450 2.75613 2.76083 2.80950 2.81700 2.82905 2.83110 2.85428 2.88464 2.89907 2.91794 2.91974 2.94206 2.94804 2.95471 2.95571 2.96583 2.97694 2.98443 3.00105 3.01551 3.01850 3.02220 3.03596 3.06925 3.09747 3.11879 3.13637 3.13780 3.14076 3.14422 3.15037 3.15417 3.16201 3.16485 3.16908 3.17997 3.18203 3.18548 3.19286 3.19305 3.19363 3.19512 3.20231 3.20473 3.20790 3.21896 3.22200 3.23463 3.25145 3.25315 3.26378 3.26963 3.27037 3.30774 3.36627 3.40505 3.44769 3.51682 3.51740 3.54830 3.59658 3.61572 3.65870 3.66818 3.72299 3.97871 Mulliken charges: 1 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 C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.117752 -0.259679 0.096085 0.094137 0.097197 0.095796 0.097244 0.094344 0.082868 0.138501 0.138403 1.377883 -0.455656 -0.453605 -0.453566 -0.352929 -0.444223 -0.153161 -0.300445 0.068376 0.052055 0.052177 0.080794 0.053853 0.050567 0.066346 0.049507 0.050287 0.321756 0.020583 0.026009 -0.422963 0.304740 0.061148 0.026998 -0.163174 -0.024916 -0.032394 -0.093396 0.034806 -0.096564 0.035803 0.285725 0.045772 0.046225 -0.221562 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.117752 -0.259679 0.287419 0.287385 0.359772 1.377883 -0.455656 -0.453605 -0.453566 -0.352929 -0.444223 -0.153161 -0.300445 0.172608 0.185213 0.166140 0.368349 -0.422963 0.392885 -0.163174 0.009890 0.003408 -0.047624 -0.050339 0.285725 -0.221562 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 255.740 -7.127 210.328 -6.783 -19.112 249.579 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4652 -10.4337 14.6775 18.0141 -167.2348 -189.9037 -240.8507 -24.4519 36.1435 52.7444 32.0949 9.4260 -41.5210 -24.4519 36.1435 52.7444 80.0199 106.2777 813.2485 -35.1066 91.5901 82.5977 -121.8162 -264.8455 323.3177 76.1014 -5076.9319 -8965.5053 -14453.6499 -2647.9453 3429.4123 -2672.4611 4865.0677 3943.5035 5639.3918 -2545.5732 -3452.1131 -4136.9718 1920.5616 1425.0005 -1407.5887 0 -1768.5737916 4.551E-9 9.335E-7 23.8617942,7.0080362,-30.8698304,-18.1793633,26.8717747,39.214144 C01 [X(C18H20F6O1S1)] 0.1830352 -4.104924 5.7745836 0.|0.|0.|0.|0.|0. -0.000000892 0.000000320 -0.000000200 -0.000000553 0.000000083 -0.000000190 -0.000001435 -0.000000264 -0.000000682 -0.000001413 -0.000000935 -0.000000931 -0.000002061 0.000000087 -0.000000833 -0.000000060 -0.000000211 -0.000000075 0.000000590 0.000000141 0.000000288 0.000000031 -0.000000922 -0.000000305 -0.000000933 0.000001245 0.000000000 -0.000001568 0.000001584 -0.000000099 -0.000000392 0.000001630 0.000000433 -0.000001427 -0.000000110 -0.000000651 -0.000001141 -0.000001272 -0.000000962 -0.000000376 -0.000000128 -0.000000208 -0.000002539 -0.000000188 -0.000001117 -0.000001696 -0.000000564 -0.000000909 -0.000001778 0.000000916 -0.000000390 -0.000000260 0.000000326 -0.000000004 0.000000096 0.000000560 0.000000267 -0.000000850 0.000000836 -0.000000047 -0.000001395 0.000000484 -0.000000406 -0.000001068 0.000001576 0.000000134 0.000000107 -0.000000405 -0.000000097 0.000000784 -0.000000790 0.000000037 -0.000000367 -0.000000837 -0.000000462 0.000000514 0.000000881 0.000000540 0.000000389 0.000001623 0.000000758 0.000001202 0.000000570 0.000000709 0.000000394 0.000000761 0.000000442 0.000000297 0.000001530 0.000000690 -0.000000005 0.000000449 0.000000152 0.000001340 0.000000433 0.000000739 0.000001673 0.000000484 0.000000844 0.000002406 0.000000328 0.000001114 0.000001497 0.000001141 0.000001050 0.000001344 -0.000000261 0.000000462 0.000001196 -0.000001123 0.000000089 0.000001194 -0.000000059 0.000000509 0.000000852 -0.000001756 -0.000000260 0.000001283 -0.000001231 0.000000064 0.000000955 -0.000000746 0.000000102 0.000001284 0.000000600 0.000000753 0.000000744 -0.000001554 -0.000000293 0.000000766 -0.000002429 -0.000000576 0.000000792 -0.000000600 0.000000122 0.000000479 -0.000002203 -0.000000602 378.24741919999974 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6265,1.4571,-2.7985;.7755,.4818,-1.8299;.4206,1.9416,-2.039;-.4609,2.1424,-2.6533;.5798,2.6224,-1.1986;.995,.1868,-3.3015;1.6514,-.6502,-3.5534;.1326,.3292,-3.9577;2.6539,1.1544,-1.9115;2.8703,1.8107,-1.0647;3.3493,.338,-2.1226;1.7765,2.9885,-4.8591;.0987,2.6011,-5.0982;2.2026,1.7191,-5.9237;1.3104,4.396,-4.0061;1.6132,3.8905,-6.1945;3.3894,3.5161,-4.8447;.6965,-.4013,-.6415;.4835,-1.5289,.8256;.8906,-.0315,.8469;.1641,.6725,1.2783;1.9203,.196,1.1616;-.6,-1.1486,-.2189;-.9413,-1.9473,-.8924;-1.4305,-.5203,.1349;1.466,-1.7116,-.3642;2.5383,-1.6071,-.1391;1.2673,-2.5534,-1.0424;.3097,-2.4308,2.0075;1.2495,-2.4753,2.5918;-.4725,-2.014,2.6703;-.0445,-3.7091,1.5433;-.4152,-4.6067,2.555;-.4363,-5.6022,2.0842;.3491,-4.6414,3.3544;-1.7725,-4.3028,3.1592;-2.7909,-3.7632,2.3654;-2.0403,-4.5776,4.5031;-4.053,-3.5056,2.8952;-2.5848,-3.532,1.318;-3.3005,-4.3354,5.049;-1.253,-4.9868,5.1418;-4.2888,-3.801,4.2328;-4.8527,-3.0811,2.2859;-3.5191,-4.5466,6.0971;-5.4994,-3.5575,4.7493; Gaussian 16 GINC-A2 TYSONVU Template file ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.24741919999974 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6265,1.4571,-2.7985;.7755,.4818,-1.8299;.4206,1.9416,-2.039;-.4609,2.1424,-2.6533;.5798,2.6224,-1.1986;.995,.1868,-3.3015;1.6514,-.6502,-3.5534;.1326,.3292,-3.9577;2.6539,1.1544,-1.9115;2.8703,1.8107,-1.0647;3.3493,.338,-2.1226;1.7765,2.9885,-4.8591;.0987,2.6011,-5.0982;2.2026,1.7191,-5.9237;1.3104,4.396,-4.0061;1.6132,3.8905,-6.1945;3.3894,3.5161,-4.8447;.6965,-.4013,-.6415;.4835,-1.5289,.8256;.8906,-.0315,.8469;.1641,.6725,1.2783;1.9203,.196,1.1616;-.6,-1.1486,-.2189;-.9413,-1.9473,-.8924;-1.4305,-.5203,.1349;1.466,-1.7116,-.3642;2.5383,-1.6071,-.1391;1.2673,-2.5534,-1.0424;.3097,-2.4308,2.0075;1.2495,-2.4753,2.5918;-.4725,-2.014,2.6703;-.0445,-3.7091,1.5433;-.4152,-4.6067,2.555;-.4363,-5.6022,2.0842;.3491,-4.6414,3.3544;-1.7725,-4.3028,3.1592;-2.7909,-3.7632,2.3654;-2.0403,-4.5776,4.5031;-4.053,-3.5056,2.8952;-2.5848,-3.532,1.318;-3.3005,-4.3354,5.049;-1.253,-4.9868,5.1418;-4.2888,-3.801,4.2328;-4.8527,-3.0811,2.2859;-3.5191,-4.5466,6.0971;-5.4994,-3.5575,4.7493; Template file Redundant internal coordinates found in file. (old form). Charge = 0 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 18 4 5 13 7 8 13 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.6167 1.5053 1.5051 1.3907 2.5716 1.5168 1.5169 1.4827 1.0931 1.0932 2.5498 1.0931 1.093 2.5424 1.093 1.093 1.7385 1.7106 1.7105 1.6198 1.6971 1.5459 1.555 1.5446 1.5519 1.5524 1.5539 1.4968 1.0998 1.1005 1.0991 1.0998 1.1006 1.0991 1.1076 1.1067 1.4053 1.4025 1.1014 1.1065 1.5165 1.3995 1.3976 1.3928 1.0922 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 13 7 8 7 8 8 13 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 82.8396 150.4591 95.9783 109.8795 105.0339 109.837 105.0261 126.7013 150.1795 95.0075 132.1618 132.0285 114.9367 118.1441 116.2907 117.3455 115.7902 113.2625 118.1198 114.9447 117.3456 116.2897 115.7998 113.3448 120.6434 120.6271 118.1751 85.484 94.09 94.2742 103.5215 89.3965 89.3674 85.0288 85.713 89.9581 85.7234 89.9353 85.9657 53.9831 96.892 97.1513 128.5013 123.2618 128.5022 87.5951 88.1391 87.6495 87.4777 87.5985 126.9417 87.4152 126.7173 127.3861 73.9193 116.5994 116.2499 116.7273 116.6712 111.9403 73.6555 116.2086 116.263 116.8057 116.7756 112.201 73.8991 116.2024 116.6715 116.6266 116.6297 112.0308 110.0158 109.1485 108.4537 107.3938 110.5821 111.2361 114.2378 105.9752 111.0165 113.3094 107.0818 109.5288 109.6774 120.1725 121.0101 118.8054 120.9936 119.229 119.774 121.0253 119.832 119.1425 118.717 121.5719 119.711 118.6729 121.5581 119.7662 121.7817 119.0868 119.1307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A104 A105 A106 A107 A108 A109 1 13 14 1 13 14 12 12 12 12 12 12 16 17 15 16 17 15 13 1 1 13 1 1 -1 -1 -1 -2 -2 -2 170.5128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 189.0055 188.3642 180.1001 180.0115 181.9051 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 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 13 13 8 8 8 13 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 18 18 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 13 13 13 8 12 13 13 13 4 12 4 8 4 8 4 8 4 8 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 -0.1122 179.8545 -62.5962 154.949 -176.2174 41.3278 44.7438 -97.711 -154.955 62.5959 -41.2988 176.2522 97.6983 -44.7507 -94.4238 94.2708 -42.2507 146.444 -146.6206 42.074 85.5966 -85.7087 -0.2616 -89.3311 88.7638 179.7269 -50.5591 -139.6286 38.4663 129.4294 50.0297 -39.0398 139.0551 -129.9818 179.6972 90.6277 -91.2774 -0.3143 61.1119 -155.585 -109.2914 34.0117 155.562 -61.118 -34.0144 109.3056 63.4955 -179.2692 -61.9393 -33.0957 84.1397 -158.5304 159.8236 -82.941 34.3889 -22.7441 -95.5069 120.6164 74.8034 -19.0473 23.0905 95.8588 -120.2513 -74.9443 18.3984 27.3819 -27.0422 121.5326 67.1086 -66.9561 -121.3801 -152.7182 152.8577 175.9392 63.6605 -71.8073 44.0232 -68.2555 156.2767 -43.7012 -155.9799 68.5523 -179.9372 67.763 -67.6774 -44.0796 -156.3794 68.1801 44.1551 -68.1447 156.4148 -176.0051 71.7946 -63.8524 43.636 -68.5644 155.7887 -44.0323 -156.2327 68.1204 -44.1208 68.0004 -155.8551 43.3956 155.5168 -68.3387 -179.8164 -67.6952 68.4494 43.8728 155.4329 -67.752 -43.8349 67.7252 -155.4597 179.732 -68.7079 68.1071 -43.4466 68.2306 -155.6507 44.1349 155.8121 -68.0692 -179.9164 -68.2392 67.8795 -58.1072 59.4916 -179.1708 -177.5896 -59.9908 61.3467 62.4665 -179.9347 -58.5971 -171.7682 67.5183 -51.7243 -167.2931 -51.3617 72.5774 33.433 -147.8402 -84.6528 94.0741 158.1 -23.1731 178.5396 -2.1407 -0.2152 179.1046 -178.0676 2.077 0.6763 -179.1791 -0.3064 179.7374 -179.6225 0.4213 -0.5996 -179.9898 179.2569 -0.1334 0.3885 -179.9416 -179.6545 0.0154 0.0583 -179.6115 179.4598 -0.21 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01313 0.00030 0.00106 0.00122 0.00167 0.00204 0.00229 0.00326 0.00547 0.00594 0.00822 0.01045 0.01285 0.01410 0.01434 0.01504 0.01520 0.01640 0.01714 0.01750 0.01846 0.01858 0.01907 0.02030 0.02125 0.02233 0.02361 0.02464 0.02511 0.02527 0.02594 0.02610 0.02646 0.02801 0.03049 0.03300 0.03325 0.03386 0.03487 0.03565 0.03629 0.04337 0.04404 0.04444 0.04502 0.04733 0.04758 0.04767 0.04870 0.05202 0.05287 0.05970 0.06067 0.06226 0.06807 0.07393 0.07865 0.08696 0.08743 0.09311 0.10202 0.10323 0.10433 0.10467 0.10796 0.10905 0.10986 0.11597 0.11828 0.11911 0.12009 0.12146 0.12341 0.13143 0.13323 0.14119 0.14306 0.14743 0.15022 0.15508 0.17254 0.17580 0.18231 0.18859 0.19000 0.19776 0.20596 0.20819 0.21198 0.21983 0.22401 0.23649 0.23723 0.24417 0.24448 0.25451 0.27805 0.30231 0.30635 0.31122 0.31705 0.32187 0.32536 0.32608 0.32898 0.33256 0.33310 0.33911 0.34220 0.34389 0.34463 0.34574 0.34671 0.34858 0.35116 0.36203 0.36311 0.36366 0.36614 0.36651 0.36780 0.36829 0.36946 0.39134 0.40347 0.43086 0.44194 0.46529 0.49581 0.49786 0.53681 0.54518 R5 A1 D11 D6 D12 1 0.52562 0.27076 0.18983 -0.18892 0.18382 D5 D46 D41 D45 D42 Angle between quadratic step and forces= 78.71 degrees. 1 2 0.00001639 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 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 3.05512 2.84456 2.84428 2.62801 4.85967 2.86636 2.86643 2.80196 2.06561 2.06587 4.81835 2.06572 2.06539 4.80437 2.06540 2.06548 3.28529 3.23265 3.23241 3.06094 3.20700 2.92138 2.93843 2.91892 2.93258 2.93352 2.93638 2.82853 2.07833 2.07959 2.07699 2.07836 2.07990 2.07702 2.09303 2.09142 2.65571 2.65027 2.08133 2.09095 2.86571 2.64462 2.64100 2.63201 2.06404 2.63551 2.06586 2.62668 2.06226 2.62424 2.06207 2.52946 1.44582 2.62601 1.67514 1.91776 1.83319 1.91702 1.83305 2.21136 2.62113 1.65819 2.30666 2.30433 2.00602 2.06200 2.02966 2.04806 2.02092 1.97680 2.06158 2.00616 2.04807 2.02964 2.02109 1.97824 2.10562 2.10534 2.06254 1.49198 1.64218 1.64540 1.80679 1.56026 1.55976 1.48403 1.49597 1.57006 1.49616 1.56967 1.50039 0.94218 1.69108 1.69561 2.24277 2.15132 2.24279 1.52882 1.53832 1.52977 1.52677 1.52888 2.21555 1.52568 2.21163 2.22331 1.29014 2.03504 2.02894 2.03728 2.03630 1.95373 1.28553 2.02822 2.02917 2.03864 2.03812 1.95828 1.28978 2.02811 2.03630 2.03552 2.03557 1.95531 1.92014 1.90500 1.89287 1.87437 1.93002 1.94144 1.99383 1.84962 1.93760 1.97762 1.86893 1.91164 1.91423 2.09741 2.11202 2.07355 2.11174 2.08094 2.09045 2.11229 2.09146 2.07943 2.07200 2.12183 2.08935 2.07123 2.12159 2.09031 2.12549 2.07846 2.07922 2.97601 3.29877 3.28758 3.14334 3.14179 3.17484 -0.00196 3.13905 -1.09251 2.70437 -3.07557 0.72131 0.78093 -1.70538 -2.70448 1.09251 -0.72080 3.07618 1.70516 -0.78105 -1.64801 1.64534 -0.73741 2.55593 -2.55901 0.73433 1.49394 -1.49590 -0.00457 -1.55912 1.54922 3.13683 -0.88242 -2.43698 0.67136 2.25897 0.87318 -0.68137 2.42697 -2.26861 3.13631 1.58175 -1.59309 -0.00549 1.06660 -2.71547 -1.90749 0.59362 2.71507 -1.06671 -0.59366 1.90774 1.10820 -3.12884 -1.08104 -0.57763 1.46851 -2.76688 2.78945 -1.44759 0.60020 -0.39696 -1.66691 2.10515 1.30557 -0.33244 0.40301 1.67305 -2.09878 -1.30803 0.32111 0.47790 -0.47198 2.12114 1.17127 -1.16860 -2.11848 -2.66544 2.66787 3.07072 1.11109 -1.25327 0.76835 -1.19128 2.72754 -0.76273 -2.72236 1.19646 -3.14050 1.18269 -1.18119 -0.76933 -2.72934 1.18997 0.77065 -1.18935 2.72995 -3.07187 1.25305 -1.11443 0.76159 -1.19667 2.71903 -0.76851 -2.72677 1.18893 -0.77005 1.18683 -2.72018 0.75740 2.71428 -1.19273 -3.13839 -1.18150 1.19467 0.76573 2.71282 -1.18249 -0.76506 1.18203 -2.71328 3.13691 -1.19918 1.18869 -0.75829 1.19085 -2.71662 0.77030 2.71943 -1.18803 -3.14013 -1.19100 1.18472 -1.01416 1.03832 -3.12712 -3.09952 -1.04704 1.07070 1.09025 -3.14045 -1.02271 -2.99792 1.17842 -0.90276 -2.91982 -0.89643 1.26672 0.58352 -2.58030 -1.47747 1.64190 2.75937 -0.40445 3.11610 -0.03736 -0.00376 3.12596 -3.10787 0.03625 0.01180 -3.12727 -0.00535 3.13701 -3.13500 0.00735 -0.01046 -3.14142 3.12862 -0.00233 0.00678 -3.14057 -3.13556 0.00027 0.00102 -3.13481 3.13216 -0.00367 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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10.839460 13.326129 12.752911 13.687280 13.397511 14.772498 14.292932 7.989685 6.327146 7.331222 7.162521 7.931117 6.723105 6.824151 6.496209 7.675152 8.273562 7.819617 5.090431 5.495536 4.364079 4.825384 3.823472 4.312618 4.035552 2.430518 2.790912 1.394650 2.427708 3.883120 0.000000 10.623793 9.089846 10.117680 10.593202 10.072749 10.154320 10.141453 10.629230 10.135401 10.086019 10.114699 13.145350 12.816466 13.392354 13.352591 14.681039 13.913394 7.633719 5.796752 6.898974 6.997361 7.264507 6.625410 6.763637 6.711940 6.959660 7.326950 7.107617 4.335840 4.367245 3.944021 4.005337 2.745527 3.224069 2.425146 2.160629 3.401579 1.093205 3.883393 4.302552 2.150603 0.000000 10.586681 8.985845 9.720629 9.868833 9.719211 10.029319 10.287789 10.182874 10.512256 10.526432 10.763964 12.866469 12.136903 13.257562 12.900408 14.237980 13.960497 7.756865 6.288553 7.245622 6.969186 7.997535 6.360815 6.395995 5.977067 7.656101 8.398511 7.762359 5.289178 5.926462 4.494286 5.025496 4.297536 4.764691 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11.518287 11.861621 13.715294 12.893444 14.180123 13.648762 15.027582 14.869164 8.798345 7.436776 8.276070 7.875043 9.056053 7.381742 7.429490 6.860996 8.835877 9.607523 8.963285 6.521703 7.167549 5.654576 6.329078 5.636039 6.076052 6.109495 4.119919 3.614067 3.614808 2.352158 4.502169 2.351570 4.497578 1.338534 2.591081 2.591560 0.000000 0.5477488 0.0490201 0.0471158 1 -1768.57379161 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 1.06D+02 3.75D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 1.13D+01 3.63D-01. 138 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 3.53D-01 5.60D-02. 138 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 4.15D-03 1.00D-02. 138 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 5.54D-05 9.33D-04. 138 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 3.74D-07 6.85D-05. 135 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 2.30D-09 4.51D-06. 49 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.14D-11 4.00D-07. 3 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 5.74D-14 3.50D-08. 3 vectors produced by pass 9 Test12= 3.76D-14 1.00D-09 XBig12= 2.99D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1018 with 141 vectors. Isotropic polarizability for W= 0.000000 278.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT11944.800S Tue Jun 9 20:37:24 2026 -24.76874 -24.76457 -19.27025 -10.41685 -10.41123 -10.38891 -10.38539 -10.35811 -10.35553 -10.35543 -10.35382 -10.34917 -10.33242 -10.31861 -10.31750 -10.31601 -10.31596 -10.31425 -10.31362 -10.31307 -10.31300 -8.27594 -6.22982 -6.22978 -6.22253 -1.34339 -1.31826 -1.23682 -1.22856 -1.22585 -1.19619 -1.14418 -1.10925 -1.04317 -0.96686 -0.87563 -0.85764 -0.85489 -0.83666 -0.83181 -0.83054 -0.79295 -0.77806 -0.77711 -0.74882 -0.72158 -0.68924 -0.68668 -0.65358 -0.64176 -0.63766 -0.63658 -0.63630 -0.62698 -0.61857 -0.60382 -0.59872 -0.59369 -0.57736 -0.56795 -0.56675 -0.55634 -0.55541 -0.54380 -0.53581 -0.53400 -0.53030 -0.52801 -0.52451 -0.51981 -0.51891 -0.50603 -0.49739 -0.49351 -0.49191 -0.47814 -0.47742 -0.47390 -0.46419 -0.46023 -0.46019 -0.45940 -0.45601 -0.44853 -0.44668 -0.44625 -0.43445 -0.43076 -0.42355 -0.41671 -0.41431 -0.41053 -0.40200 -0.39602 -0.35423 -0.34713 -0.32604 -0.32418 -0.01137 0.04007 0.04559 0.05675 0.12730 0.13416 0.13977 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1.01702 1.02248 1.04238 1.05545 1.05912 1.07346 1.09827 1.11562 1.14242 1.15807 1.16743 1.17888 1.18881 1.19827 1.21638 1.21997 1.23399 1.23966 1.24822 1.25858 1.26754 1.26829 1.27701 1.28547 1.28909 1.29802 1.30946 1.31065 1.31418 1.31584 1.32503 1.33359 1.34077 1.35371 1.36546 1.36954 1.38572 1.38807 1.41091 1.42781 1.43964 1.46157 1.49960 1.50208 1.51256 1.52279 1.54021 1.55408 1.56500 1.57113 1.57458 1.57756 1.58096 1.58493 1.59405 1.59594 1.60054 1.60265 1.62057 1.63094 1.63432 1.64162 1.65636 1.65918 1.67901 1.68847 1.70310 1.71512 1.72172 1.72474 1.73076 1.74003 1.74722 1.75647 1.76287 1.76919 1.77551 1.78919 1.80027 1.80624 1.80903 1.81829 1.82496 1.83337 1.83656 1.85734 1.86273 1.86808 1.87528 1.88034 1.88631 1.90024 1.90446 1.91362 1.92259 1.92611 1.93676 1.95193 1.95760 1.97402 1.98011 1.98565 1.99137 2.00460 2.00884 2.01297 2.02499 2.03138 2.03401 2.04394 2.05183 2.05456 2.05574 2.07591 2.09283 2.10417 2.10849 2.12041 2.12627 2.13296 2.13588 2.14604 2.16583 2.18768 2.19394 2.20008 2.21259 2.24714 2.25266 2.25788 2.27093 2.27244 2.29355 2.30894 2.31494 2.32762 2.34074 2.34447 2.35802 2.36022 2.37989 2.38296 2.39455 2.40603 2.41659 2.42158 2.42912 2.43720 2.44845 2.45157 2.46125 2.47356 2.50917 2.51549 2.54908 2.55528 2.56159 2.56953 2.58880 2.60955 2.61599 2.63163 2.68577 2.69182 2.70440 2.71987 2.73450 2.75613 2.76083 2.80950 2.81700 2.82905 2.83110 2.85428 2.88464 2.89907 2.91794 2.91974 2.94206 2.94804 2.95471 2.95571 2.96583 2.97694 2.98443 3.00105 3.01551 3.01850 3.02220 3.03596 3.06925 3.09747 3.11879 3.13637 3.13780 3.14076 3.14422 3.15037 3.15417 3.16201 3.16485 3.16908 3.17997 3.18203 3.18548 3.19286 3.19305 3.19363 3.19512 3.20231 3.20473 3.20790 3.21896 3.22200 3.23463 3.25145 3.25315 3.26378 3.26963 3.27037 3.30774 3.36627 3.40505 3.44769 3.51682 3.51740 3.54830 3.59658 3.61572 3.65870 3.66818 3.72299 3.97871 Mulliken charges: 1 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 C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.117752 -0.259679 0.096085 0.094137 0.097197 0.095796 0.097244 0.094344 0.082868 0.138501 0.138403 1.377883 -0.455656 -0.453605 -0.453566 -0.352929 -0.444223 -0.153161 -0.300445 0.068376 0.052055 0.052177 0.080794 0.053853 0.050567 0.066346 0.049507 0.050287 0.321756 0.020583 0.026009 -0.422963 0.304740 0.061148 0.026998 -0.163174 -0.024916 -0.032394 -0.093396 0.034806 -0.096564 0.035803 0.285725 0.045772 0.046225 -0.221562 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.117752 -0.259679 0.287419 0.287385 0.359772 1.377883 -0.455656 -0.453605 -0.453566 -0.352929 -0.444223 -0.153161 -0.300445 0.172608 0.185213 0.166140 0.368349 -0.422963 0.392885 -0.163174 0.009890 0.003408 -0.047624 -0.050339 0.285725 -0.221562 0.00000 284.966 -2.914 247.021 -16.826 -46.899 302.963 255.740 -7.127 210.328 -6.783 -19.112 249.579 -318.1650 -4.7520 -2.6023 0.0010 0.0013 0.0015 3.9960 7.7935 13.2229 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -318.1649 7.3604 13.0529 21.5727 25.3076 29.3389 40.1056 52.7207 62.5655 66.8595 79.5779 99.0353 106.9211 144.2826 173.2789 177.0614 221.6691 260.4301 267.9771 269.9407 273.9808 286.6108 330.1075 344.0825 349.0148 363.4660 400.1120 411.8365 431.3793 433.6363 455.5139 466.4203 479.4036 486.5140 488.4458 492.6986 517.8104 539.8178 551.9353 564.7168 567.7284 585.4827 648.8446 662.8090 671.9230 720.3634 734.7142 758.4284 760.3614 776.0405 809.8651 815.0630 829.4220 849.9727 857.1876 867.3125 873.1325 882.4546 953.1625 955.0847 963.9710 973.5499 978.4838 1007.0896 1007.6172 1011.3256 1017.3873 1028.7229 1031.9073 1054.1380 1059.8715 1072.8586 1084.7174 1085.4431 1087.0508 1114.6564 1117.0215 1118.6479 1142.1732 1146.3770 1153.9697 1168.5978 1169.3719 1171.6296 1186.9479 1188.1280 1201.7544 1236.0041 1242.1181 1288.4399 1291.8028 1295.3847 1302.5102 1319.8584 1353.2810 1354.4754 1402.4710 1408.3812 1420.2244 1459.8953 1466.3370 1468.4881 1474.8163 1477.8319 1479.0873 1493.7539 1520.8933 1559.5540 1566.8678 1567.0186 1682.9128 1705.3130 3001.8731 3023.3019 3057.0324 3075.8909 3078.4616 3085.3627 3108.7263 3153.6926 3154.5608 3160.9486 3165.0782 3169.7263 3170.4795 3203.5647 3216.1391 3233.2709 3233.6684 3264.0218 3265.1367 3294.1115 5.7117 8.5626 11.0090 5.1619 6.9523 6.9918 3.4258 8.0271 5.3873 3.4740 8.2182 5.2150 5.5604 6.1739 3.5128 4.1176 6.7814 2.9844 18.4958 17.8310 18.3756 2.9447 4.2638 3.3989 18.9839 3.3030 3.6324 2.8839 4.4015 3.0670 4.6123 8.2040 18.8558 10.5924 2.4905 15.9031 2.9109 6.5587 2.3212 1.9536 1.9115 4.3077 7.0524 24.6900 25.4009 3.3145 2.9467 1.1235 4.4894 4.1130 2.8147 2.5389 11.3920 1.2934 1.6935 2.3594 4.4525 4.1589 3.6681 1.1023 1.2479 1.4475 1.6966 1.9196 1.0792 1.4246 1.3986 2.3914 1.2037 2.0765 1.5833 2.1958 2.0546 1.8039 1.5547 1.6260 1.2520 1.5053 1.4536 1.4523 1.5969 1.2395 1.3916 1.4373 2.4925 2.5406 3.3118 2.1889 2.2911 3.7604 2.3669 1.6445 1.3518 1.3456 3.9514 2.0831 1.7163 1.6030 1.8732 1.8235 1.7437 1.2002 1.4502 1.1189 1.1110 1.1169 1.3705 1.7941 3.2053 2.8642 7.5638 6.8649 1.0585 1.0672 1.1059 1.0569 1.0570 1.0583 1.1003 1.0568 1.0580 1.1140 1.1137 1.0585 1.1143 1.0915 1.0903 1.0968 1.0970 1.1204 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