Gaussian 16 GINC-PAULA08 HU716XARE [B12I8-SCN](1-) 1-SCN(e5); 2,4,5-X ES64L-G16RevC.02 20-Nov-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 145 145 876 (5D, 7F) def2TZVPP 36 36 CS[SG(CB4I2NS),X(B8I6)] CS[SG(CB4I2NS),X(B8I6)] RB3LYP def2TZVPP FOpt #P B3LYP/def2TZVPP Opt=(CalcFC,VeryTight) EmpiricalDispersion=GD3BJ Freq SCF=(Conver=10) Integral=(SuperFineGrid,Acc2E=13) 1203.0501599999998 -1 1 AuxInfo=1/0/N:22,11,12,2,7,10,6,8,5,9,1,3,4,20,13,19,14,18,15,17,16,23,21/E:(2,3)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:1.2,2.5,3.5,4.5,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1/rA:23B6B5B6B6B6B6B6B6B6B6B5B5IIIIIIIISC2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s6;s5;s1;s4;s3;s9;s8;s10;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/users/hu716xare/4464185/Gau-588667.inp" -scrdir="/work/users/hu716xare/4464185/" Mem=170GB CPU=8-87,96-115 Chk=/home/sc.uni-leipzig.de/hu716xare/g16/chk/B12I8SCN_1-_1SCN_2-3-5X_e5_TZ.chk #P B3LYP/def2TZVPP Opt=(CalcFC,VeryTight) EmpiricalDispersion=GD3BJ Fr 1/7=1,10=4,18=20,19=15,26=5,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,27=13,30=1,71=2,74=-5,75=-7,124=41,140=1/1,2,3 4//1 5/5=2,6=10,38=5,87=13/2 8/6=4,10=90,11=11,87=13/1 11/6=1,8=1,9=11,15=111,16=1,87=13/1,2,10 10/6=1,13=1,87=13/2 6/7=2,8=2,9=2,10=2,28=1,87=13/1 7/10=1,25=1,87=13/1,2,3,16 1/7=1,10=4,18=20,19=15,26=5/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,27=13,30=1,71=1,74=-5,75=-7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=10,38=5,87=13/2 7/87=13/1,2,3,16 1/7=1,18=20,19=15,26=5/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,87=13/1 99/9=1/99 [B12I8-SCN](1-) 1-SCN(e5); 2,4,5-X 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 32 12 14 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 31.9720718 12.0000000 14.0030740 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 0 0 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /software/all/Gaussian/g16.C02/bin/l101.exe) 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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 21 22 2 3 4 5 6 15 3 6 7 8 4 8 9 17 5 9 10 16 6 10 11 14 7 11 13 8 11 12 21 9 12 19 10 12 18 11 12 20 12 22 23 1.7283 1.8254 1.802 1.7759 1.8303 2.1723 1.7283 1.7266 1.6871 1.7266 1.802 1.8303 1.7759 2.1723 1.8317 1.8317 1.7847 2.1651 1.8449 1.8007 1.7468 2.1729 1.8628 1.7107 2.1726 1.8628 1.716 1.716 1.8875 1.8449 1.7107 2.1726 1.8007 1.7468 2.1729 1.7169 1.7169 2.1918 1.6013 1.6964 1.1646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A104 A105 A106 2 2 2 3 3 3 4 4 5 6 1 1 3 3 6 1 1 1 2 2 2 4 4 8 9 1 1 1 3 3 3 5 5 9 10 1 1 1 4 4 4 6 6 10 11 1 1 1 2 2 2 5 5 7 11 2 2 2 6 6 6 8 8 11 12 2 2 2 3 3 3 7 7 9 12 3 3 3 4 4 4 8 8 10 12 4 4 4 5 5 5 9 9 11 12 5 5 6 6 7 7 7 8 8 9 7 1 1 1 1 1 1 1 1 1 1 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 10 10 10 10 11 11 11 11 11 12 12 12 12 12 21 4 5 15 5 6 15 6 15 15 15 7 8 6 7 8 8 9 17 4 9 17 8 17 17 17 9 10 16 5 10 16 9 16 16 16 10 11 14 6 11 14 10 14 14 14 7 11 13 5 11 13 7 13 13 13 11 12 21 8 12 21 11 21 21 21 9 12 19 7 12 19 9 19 19 19 10 12 18 8 12 18 10 18 18 18 11 12 20 9 12 20 11 20 20 20 7 12 10 12 10 9 10 10 11 11 22 103.1357 103.2169 123.7157 108.8639 109.1818 120.112 111.2034 124.0703 124.3731 118.56 120.0155 119.1774 119.1774 120.0155 122.5443 109.1818 108.8639 120.112 103.1357 103.2169 123.7157 111.2034 124.0703 118.56 124.3731 107.4512 105.0318 122.5309 107.4512 105.0318 122.5309 108.5351 121.7151 121.7151 123.9105 105.4553 101.0832 124.2002 109.2161 102.5208 123.2179 106.8177 120.3303 122.9672 126.5148 106.4443 100.3147 124.1722 100.4866 93.6639 128.1602 107.8299 124.6044 120.1335 129.552 94.8971 94.8971 131.928 108.7399 102.2903 122.2378 102.2903 122.2378 126.7216 126.7216 100.4866 93.6639 128.1602 106.4443 100.3147 124.1722 107.8299 120.1335 124.6044 129.552 105.4553 101.0832 124.2002 109.2161 102.5208 123.2179 106.8177 120.3303 122.9672 126.5148 105.7225 105.7225 125.2202 111.3206 105.2153 121.3543 105.2153 121.3543 122.1175 122.1175 119.8275 113.1314 117.2974 114.6471 117.6159 119.8275 117.6159 117.2974 114.6471 113.1314 99.0106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A107 A108 21 21 22 22 23 23 1 1 -1 -2 181.3868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7119 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 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 4 4 5 5 15 15 5 5 5 6 6 6 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 3 3 3 15 15 15 3 3 3 4 4 4 15 15 15 6 6 6 7 7 7 3 3 3 8 8 8 1 1 1 3 3 3 1 1 1 6 6 6 2 2 2 8 8 8 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 2 2 2 17 17 17 3 3 3 9 9 9 16 16 16 1 1 1 5 5 5 16 16 16 1 1 1 3 3 3 16 16 16 4 4 4 10 10 10 14 14 14 1 1 1 6 6 6 14 14 14 1 1 4 4 14 14 1 1 1 5 5 5 13 13 13 1 1 2 2 13 13 6 6 6 11 11 11 21 21 21 2 2 8 8 21 21 2 2 6 6 21 21 2 6 8 11 12 2 2 2 7 7 7 19 19 19 2 2 3 3 19 19 3 3 3 8 8 8 18 18 18 3 3 4 4 18 18 4 4 9 9 20 20 4 4 5 5 20 20 5 5 6 6 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 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 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 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 5 5 5 5 5 5 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 21 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 7 8 7 8 7 8 8 9 17 8 9 17 8 9 17 9 10 16 9 10 16 9 10 16 10 11 14 10 11 14 10 11 14 7 11 13 7 11 13 7 11 13 4 9 17 4 9 17 5 11 13 5 11 13 11 12 21 11 12 21 9 12 19 9 12 19 5 10 16 5 10 16 5 10 16 7 12 19 7 12 19 7 12 19 10 12 18 10 12 18 10 12 18 6 11 14 6 11 14 6 11 14 8 12 18 8 12 18 8 12 18 11 12 20 11 12 20 11 12 20 2 7 13 2 7 13 2 7 13 9 12 20 9 12 20 9 12 20 7 12 7 12 7 12 8 12 21 8 12 21 8 12 21 10 12 10 12 10 12 3 9 19 3 9 19 3 9 19 5 10 5 10 5 10 9 10 9 10 9 10 22 22 22 22 22 4 10 18 4 10 18 4 10 18 10 11 10 11 10 11 5 11 20 5 11 20 5 11 20 7 11 7 11 7 11 6 7 6 7 6 7 7 8 7 8 7 8 8 9 8 9 -70.3085 7.4134 -6.871 70.8509 141.7712 -140.5069 -65.4975 0.0 152.6053 0.0 65.4975 -141.8972 141.8972 -152.6053 0.0 -3.3444 59.0727 -152.007 -63.7602 -1.343 147.5772 144.4261 -153.1568 -4.2365 -59.2564 0.2011 150.2252 1.2046 60.6622 -149.3137 152.3734 -148.169 1.8551 -0.5458 -59.1956 145.8657 63.3347 4.6848 -150.2539 -143.1187 158.2314 3.2927 -7.4134 -70.8509 140.5069 70.3085 6.871 -141.7712 7.7782 66.6151 -143.8621 -68.3531 -9.5162 140.0066 9.6586 65.5049 -142.4183 -65.5049 -9.6586 142.4183 -7.7782 -66.6151 143.8621 68.3531 9.5162 -140.0066 3.3444 -59.0727 152.007 63.7602 1.343 -147.5772 -144.4261 153.1568 4.2365 0.5458 59.1956 -145.8657 -63.3347 -4.6848 150.2539 143.1187 -158.2314 -3.2927 -1.2046 -60.6622 149.3137 59.2564 -0.2011 -150.2252 -152.3734 148.169 -1.8551 0.9326 -57.9733 151.0994 62.7578 3.852 -147.0753 -148.04 153.0542 2.1269 -0.9326 57.9733 -151.0994 -62.7578 -3.852 147.0753 148.04 -153.0542 -2.1269 -2.6537 -60.6068 148.3697 60.6068 2.6537 -148.3697 -151.0234 151.0234 0.0 -4.7454 -62.1199 148.2691 57.4192 0.0446 -149.5663 -155.9174 146.708 -2.9029 -2.0211 60.6827 -155.1323 -65.4724 -2.7686 141.4164 148.9558 -148.3404 -4.1554 6.3562 -63.7718 67.6829 -2.4451 -142.7019 147.1701 0.8849 -58.0677 152.5171 61.6181 2.6655 -146.7497 -147.1614 153.886 4.4708 -6.8925 63.1957 -65.0724 5.0158 146.0734 -143.8384 -0.8849 -61.6181 147.1614 58.0677 -2.6655 -153.886 -152.5171 146.7497 -4.4708 -9.5039 63.1638 -67.7421 4.9256 144.7326 -142.5996 9.5039 -63.1638 67.7421 -4.9256 -144.7326 142.5996 0.0 -73.9315 73.9315 -144.402 144.402 4.7454 -57.4192 155.9174 62.1199 -0.0446 -146.708 -148.2691 149.5663 2.9029 65.0724 -5.0158 6.8925 -63.1957 -146.0734 143.8384 2.0211 -60.6827 155.1323 65.4724 2.7686 -141.4164 -148.9558 148.3404 4.1554 -6.3562 63.7718 -67.6829 2.4451 142.7019 -147.1701 6.4439 -69.1124 70.4596 -5.0966 -145.6981 138.7456 69.1124 -6.4439 5.0966 -70.4596 -138.7456 145.6981 71.3756 0.0 0.0 -71.3756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 584 440 A' A" 494 382 A' A" 1655 1024 4642.7879703670 16 2.07e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 43956 NPrTT= 154913 LenC2= 39272 LenP2D= 96341. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 88 by ecpmxn. NBasis= 876 RedAO= T EigKep= 2.15D-06 NBF= 494 382 NBsUse= 876 1.00D-06 EigRej= -1.00D+00 NBFU= 494 382 Berny optimization. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00481 0.00815 0.01003 0.01024 0.01039 0.01180 0.01187 0.01208 0.01266 0.01330 0.01351 0.01390 0.01402 0.01477 0.01505 0.01539 0.01575 0.01733 0.01804 0.01851 0.02030 0.02060 0.02075 0.02152 0.02154 0.02212 0.02265 0.02327 0.02472 0.02534 0.03061 0.03527 0.03551 0.03643 0.04036 0.04113 0.05324 0.05603 0.05686 0.05964 0.06234 0.06475 0.06643 0.07024 0.07470 0.07636 0.07753 0.08117 0.08665 0.08945 0.09673 0.13034 0.13434 0.13449 0.13670 0.13772 0.13896 0.14027 0.14088 0.14741 0.19725 0.27412 1.17349 -1.02039628e-16 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 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 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 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 3.25277 3.43630 3.39221 3.34183 3.44654 4.08704 3.25277 3.24922 3.16960 3.24922 3.39221 3.44654 3.34183 4.08704 3.44837 3.44837 3.35897 4.07457 3.47618 3.38815 3.28708 4.08852 3.50468 3.21642 4.08658 3.50468 3.22467 3.22467 3.55197 3.47618 3.21642 4.08658 3.38815 3.28708 4.08852 3.22595 3.22595 4.12490 3.00584 3.18607 2.18533 1.79982 1.80137 2.15919 1.90033 1.90581 2.09651 1.94220 2.16584 2.17056 2.06788 2.09590 2.08175 2.08175 2.09590 2.14140 1.90581 1.90033 2.09651 1.79982 1.80137 2.15919 1.94220 2.16584 2.06788 2.17056 1.87510 1.83095 2.13995 1.87510 1.83095 2.13995 1.89465 2.12387 2.12387 2.16350 1.83915 1.76098 2.17005 1.90645 1.78729 2.15191 1.86239 2.09981 2.14679 2.20882 1.85623 1.74771 2.16869 1.75221 1.63078 2.23979 1.88132 2.17403 2.09797 2.26252 1.65460 1.65460 2.30861 1.90054 1.78503 2.13368 1.78503 2.13368 2.20858 2.20858 1.75221 1.63078 2.23979 1.85623 1.74771 2.16869 1.88132 2.09797 2.17403 2.26252 1.83915 1.76098 2.17005 1.90645 1.78729 2.15191 1.86239 2.09981 2.14679 2.20882 1.84539 1.84539 2.18963 1.94496 1.83691 2.11795 1.83691 2.11795 2.12797 2.12797 2.09486 1.97629 2.05080 2.00338 2.05502 2.09486 2.05502 2.05080 2.00338 1.97629 1.73028 3.16503 3.13672 -1.22819 0.13057 -0.12073 1.23803 2.47299 -2.45143 -1.14449 -0.00000 2.66400 0.00000 1.14449 -2.47470 2.47470 -2.66400 -0.00000 -0.05881 1.02954 -2.65433 -1.11276 -0.02441 2.57490 2.52039 -2.67445 -0.07514 -1.03216 0.00315 2.62114 0.02294 1.05825 -2.60694 2.66201 -2.58586 0.03213 -0.01011 -1.03191 2.54737 1.10512 0.08332 -2.62058 -2.49730 2.76408 0.06018 -0.13057 -1.23803 2.45143 1.22819 0.12073 -2.47299 0.13687 1.16264 -2.51038 -1.19475 -0.16898 2.44119 0.16994 1.14334 -2.48496 -1.14334 -0.16994 2.48496 -0.13687 -1.16264 2.51038 1.19475 0.16898 -2.44119 0.05881 -1.02954 2.65433 1.11276 0.02441 -2.57490 -2.52039 2.67445 0.07514 0.01011 1.03191 -2.54737 -1.10512 -0.08332 2.62058 2.49730 -2.76408 -0.06018 -0.02294 -1.05825 2.60694 1.03216 -0.00315 -2.62114 -2.66201 2.58586 -0.03213 0.01637 -1.00935 2.63954 1.09495 0.06923 -2.56506 -2.58524 2.67222 0.03792 -0.01637 1.00935 -2.63954 -1.09495 -0.06923 2.56506 2.58524 -2.67222 -0.03792 -0.04646 -1.05694 2.58989 1.05694 0.04646 -2.58989 -2.63635 2.63635 -0.00000 -0.08339 -1.08263 2.58925 1.00114 0.00191 -2.60940 -2.72461 2.55934 -0.05197 -0.03854 1.05713 -2.71481 -1.14536 -0.04968 2.46156 2.59995 -2.58755 -0.07632 0.11253 -1.11379 1.18235 -0.04397 -2.48923 2.56764 0.01643 -1.01234 2.66910 1.07483 0.04607 -2.55568 -2.56963 2.68479 0.08305 -0.12232 1.10354 -1.13692 0.08894 2.54705 -2.51028 -0.01643 -1.07483 2.56963 1.01234 -0.04607 -2.68479 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1.94220 2.16584 2.06788 2.17056 1.87510 1.83095 2.13995 1.87510 1.83095 2.13995 1.89465 2.12387 2.12387 2.16350 1.83915 1.76098 2.17005 1.90645 1.78729 2.15191 1.86239 2.09981 2.14679 2.20882 1.85623 1.74771 2.16869 1.75221 1.63078 2.23979 1.88132 2.17403 2.09797 2.26252 1.65460 1.65460 2.30861 1.90054 1.78503 2.13368 1.78503 2.13368 2.20858 2.20858 1.75221 1.63078 2.23979 1.85623 1.74771 2.16869 1.88132 2.09797 2.17403 2.26252 1.83915 1.76098 2.17005 1.90645 1.78729 2.15191 1.86239 2.09981 2.14679 2.20882 1.84539 1.84539 2.18963 1.94496 1.83691 2.11795 1.83691 2.11795 2.12797 2.12797 2.09486 1.97629 2.05080 2.00338 2.05502 2.09486 2.05502 2.05080 2.00338 1.97629 1.73028 3.16503 3.13672 -1.22819 0.13057 -0.12073 1.23803 2.47299 -2.45143 -1.14449 0.00000 2.66400 0.00000 1.14449 -2.47470 2.47470 -2.66400 -0.00000 -0.05881 1.02954 -2.65433 -1.11276 -0.02441 2.57490 2.52039 -2.67445 -0.07514 -1.03216 0.00315 2.62114 0.02294 1.05825 -2.60694 2.66201 -2.58586 0.03213 -0.01011 -1.03191 2.54737 1.10512 0.08332 -2.62058 -2.49730 2.76408 0.06018 -0.13057 -1.23803 2.45143 1.22819 0.12073 -2.47299 0.13687 1.16264 -2.51038 -1.19475 -0.16898 2.44119 0.16994 1.14334 -2.48496 -1.14334 -0.16994 2.48496 -0.13687 -1.16264 2.51038 1.19475 0.16898 -2.44119 0.05881 -1.02954 2.65433 1.11276 0.02441 -2.57490 -2.52039 2.67445 0.07514 0.01011 1.03191 -2.54737 -1.10512 -0.08332 2.62058 2.49730 -2.76408 -0.06018 -0.02294 -1.05825 2.60694 1.03216 -0.00315 -2.62114 -2.66201 2.58586 -0.03213 0.01637 -1.00935 2.63954 1.09495 0.06923 -2.56506 -2.58524 2.67222 0.03792 -0.01637 1.00935 -2.63954 -1.09495 -0.06923 2.56506 2.58524 -2.67222 -0.03792 -0.04646 -1.05694 2.58989 1.05694 0.04646 -2.58989 -2.63635 2.63635 0.00000 -0.08339 -1.08263 2.58925 1.00114 0.00191 -2.60940 -2.72461 2.55934 -0.05197 -0.03854 1.05713 -2.71481 -1.14536 -0.04968 2.46156 2.59995 -2.58755 -0.07632 0.11253 -1.11379 1.18235 -0.04397 -2.48923 2.56764 0.01643 -1.01234 2.66910 1.07483 0.04607 -2.55568 -2.56963 2.68479 0.08305 -0.12232 1.10354 -1.13692 0.08894 2.54705 -2.51028 -0.01643 -1.07483 2.56963 1.01234 -0.04607 -2.68479 -2.66910 2.55568 -0.08305 -0.16783 1.10366 -1.18487 0.08662 2.52843 -2.48327 0.16783 -1.10366 1.18487 -0.08662 -2.52843 2.48327 0.00000 -1.29419 1.29419 -2.52273 2.52273 0.08339 -1.00114 2.72461 1.08263 -0.00191 -2.55934 -2.58925 2.60940 0.05197 1.13692 -0.08894 0.12232 -1.10354 -2.54705 2.51028 0.03854 -1.05713 2.71481 1.14536 0.04968 -2.46156 -2.59995 2.58755 0.07632 -0.11253 1.11379 -1.18235 0.04397 2.48923 -2.56764 0.11418 -1.20833 1.23215 -0.09036 -2.54433 2.41635 1.20833 -0.11418 0.09036 -1.23215 -2.41635 2.54433 1.24957 0.00000 0.00000 -1.24957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -1.180302e-16 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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 21 22 2 3 4 5 6 15 3 6 7 8 4 8 9 17 5 9 10 16 6 10 11 14 7 11 13 8 11 12 21 9 12 19 10 12 18 11 12 20 12 22 23 1.7213 1.8184 1.7951 1.7684 1.8238 2.1628 1.7213 1.7194 1.6773 1.7194 1.7951 1.8238 1.7684 2.1628 1.8248 1.8248 1.7775 2.1562 1.8395 1.7929 1.7394 2.1635 1.8546 1.7021 2.1625 1.8546 1.7064 1.7064 1.8796 1.8395 1.7021 2.1625 1.7929 1.7394 2.1635 1.7071 1.7071 2.1828 1.5906 1.686 1.1564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 A105 A106 2 2 2 3 3 3 4 4 5 6 1 1 3 3 6 1 1 1 2 2 2 4 4 8 9 1 1 1 3 3 3 5 5 9 10 1 1 1 4 4 4 6 6 10 11 1 1 1 2 2 2 5 5 7 11 2 2 2 6 6 6 8 8 11 12 2 2 2 3 3 3 7 7 9 12 3 3 3 4 4 4 8 8 10 12 4 4 4 5 5 5 9 9 11 12 5 5 6 6 7 7 7 8 8 9 7 1 1 1 1 1 1 1 1 1 1 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 10 10 10 10 11 11 11 11 11 12 12 12 12 12 21 4 5 15 5 6 15 6 15 15 15 7 8 6 7 8 8 9 17 4 9 17 8 17 17 17 9 10 16 5 10 16 9 16 16 16 10 11 14 6 11 14 10 14 14 14 7 11 13 5 11 13 7 13 13 13 11 12 21 8 12 21 11 21 21 21 9 12 19 7 12 19 9 19 19 19 10 12 18 8 12 18 10 18 18 18 11 12 20 9 12 20 11 20 20 20 7 12 10 12 10 9 10 10 11 11 22 103.1221 103.2109 123.7124 108.881 109.1949 120.1214 111.2797 124.0934 124.364 118.4808 120.0862 119.2753 119.2753 120.0862 122.6934 109.1949 108.881 120.1214 103.1221 103.2109 123.7124 111.2797 124.0934 118.4808 124.364 107.4353 104.9055 122.6099 107.4353 104.9055 122.6099 108.5553 121.6891 121.6891 123.9596 105.3755 100.8966 124.3348 109.2316 102.4042 123.2955 106.7068 120.3105 123.0018 126.5561 106.3541 100.1362 124.2568 100.3942 93.4369 128.3305 107.7916 124.5625 120.2048 129.6326 94.8015 94.8015 132.2738 108.8929 102.2746 122.2508 102.2746 122.2508 126.5424 126.5424 100.3942 93.4369 128.3305 106.3541 100.1362 124.2568 107.7916 120.2048 124.5625 129.6326 105.3755 100.8966 124.3348 109.2316 102.4042 123.2955 106.7068 120.3105 123.0018 126.5561 105.733 105.733 125.4567 111.4381 105.247 121.3493 105.247 121.3493 121.9234 121.9234 120.0267 113.2329 117.5019 114.7854 117.7441 120.0267 117.7441 117.5019 114.7854 113.2329 99.1378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A107 21 22 23 1 -1 181.343 -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 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 4 4 5 5 15 15 5 5 5 6 6 6 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 3 3 3 15 15 15 3 3 3 4 4 4 15 15 15 6 6 6 7 7 7 3 3 3 8 8 8 1 1 1 3 3 3 1 1 1 6 6 6 2 2 2 8 8 8 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 2 2 2 17 17 17 3 3 3 9 9 9 16 16 16 1 1 1 5 5 5 16 16 16 1 1 1 3 3 3 16 16 16 4 4 4 10 10 10 14 14 14 1 1 1 6 6 6 14 14 14 1 1 4 4 14 14 1 1 1 5 5 5 13 13 13 1 1 2 2 13 13 6 6 6 11 11 11 21 21 21 2 2 8 8 21 21 2 2 6 6 21 21 2 6 8 11 12 2 2 2 7 7 7 19 19 19 2 2 3 3 19 19 3 3 3 8 8 8 18 18 18 3 3 4 4 18 18 4 4 9 9 20 20 4 4 5 5 20 20 5 5 6 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 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 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 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 5 5 5 5 5 5 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.1757067911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203.0501599999998 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1.30376 1.31228 1.32182 1.32593 1.33084 1.33326 1.33895 1.34189 1.34924 1.35160 1.35275 1.36441 1.36877 1.37174 1.37183 1.37886 1.38477 1.38774 1.39881 1.40536 1.41180 1.41469 1.42662 1.42982 1.43338 1.43478 1.44424 1.46095 1.46205 1.47341 1.47348 1.48237 1.48340 1.49045 1.49827 1.50621 1.51936 1.52536 1.52701 1.53596 1.54694 1.55194 1.55405 1.55929 1.56375 1.56574 1.56712 1.57742 1.58007 1.58338 1.58872 1.59336 1.59648 1.59770 1.60424 1.60524 1.61126 1.61557 1.61657 1.61780 1.62467 1.62859 1.62983 1.62995 1.63300 1.63916 1.64795 1.65175 1.65195 1.65717 1.66676 1.67195 1.67666 1.67771 1.68426 1.68952 1.69223 1.69869 1.69871 1.70731 1.71192 1.71876 1.72088 1.72176 1.72939 1.73093 1.73718 1.73750 1.74365 1.74451 1.74837 1.75384 1.75557 1.76072 1.76506 1.77155 1.77386 1.78509 1.78987 1.79142 1.79207 1.79685 1.80278 1.80302 1.80549 1.81178 1.81628 1.82574 1.82766 1.83436 1.85163 1.86481 1.87818 1.88320 1.88994 1.89240 1.89517 1.89858 1.90304 1.90920 1.91435 1.91452 1.92502 1.93078 1.93356 1.93568 1.94136 1.95576 1.95824 1.97140 1.97735 1.99833 2.00072 2.01784 2.03051 2.04011 2.04232 2.05566 2.05735 2.07152 2.08326 2.09040 2.12214 2.12488 2.14160 2.14359 2.15605 2.16850 2.17296 2.17567 2.17906 2.20090 2.20208 2.22097 2.22425 2.22579 2.25563 2.25687 2.26735 2.28646 2.28805 2.30526 2.31272 2.31286 2.32740 2.33649 2.34392 2.35265 2.36139 2.37462 2.38835 2.39514 2.39575 2.41066 2.42125 2.42571 2.42762 2.44702 2.45249 2.47088 2.50353 2.50473 2.50528 2.53715 2.54897 2.56482 2.57271 2.58135 2.58593 2.59764 2.61220 2.62186 2.62468 2.63689 2.64681 2.65199 2.65951 2.66800 2.68471 2.68536 2.69860 2.69915 2.72206 2.72401 2.73153 2.74456 2.75154 2.76379 2.76393 2.77670 2.78195 2.79299 2.79409 2.80592 2.80917 2.81148 2.81592 2.83170 2.84090 2.85767 2.85931 2.86822 2.88017 2.88197 2.89306 2.91236 2.91429 2.92688 2.94407 2.94834 2.96395 2.97035 2.97566 2.98783 2.99784 3.01255 3.01676 3.03061 3.03554 3.03802 3.04600 3.05493 3.06228 3.07732 3.07993 3.08757 3.09723 3.10029 3.10542 3.12816 3.13108 3.13885 3.14166 3.14496 3.14656 3.15147 3.15204 3.15530 3.15646 3.16132 3.16165 3.16728 3.16899 3.17404 3.17520 3.17939 3.18009 3.18444 3.18632 3.18670 3.18982 3.19296 3.19510 3.20749 3.20861 3.21355 3.22011 3.23292 3.23390 3.23721 3.24082 3.24547 3.25238 3.26281 3.26369 3.26872 3.27522 3.28176 3.28333 3.29197 3.29441 3.29824 3.30192 3.30585 3.30958 3.31321 3.32013 3.32459 3.33946 3.34138 3.34366 3.34469 3.35827 3.35959 3.37237 3.38493 3.38800 3.40066 3.40555 3.41065 3.41849 3.42209 3.42290 3.43046 3.44017 3.44750 3.45628 3.46317 3.47379 3.49763 3.50781 3.52262 3.52658 3.52737 3.52938 3.53371 3.54100 3.54805 3.56700 3.57761 3.59263 3.59609 3.60520 3.60736 3.61150 3.61550 3.61818 3.63011 3.63764 3.63984 3.64951 3.65032 3.65234 3.65874 3.67608 3.68078 3.68679 3.68900 3.70753 3.72827 3.75493 3.77194 3.78363 3.79066 3.80763 3.81141 3.83196 3.84110 3.86481 3.89655 3.99965 4.05899 4.05941 4.40549 4.57140 4.59224 4.69937 4.70835 4.72562 4.74955 4.76674 4.78013 4.78177 4.84935 4.85183 4.90324 5.10904 5.15469 5.56266 5.60142 5.65475 5.86065 6.92813 6.95598 6.96187 7.06778 7.48516 9.10261 9.48664 9.78776 14.67073 14.67160 14.68192 14.71111 14.72179 14.73296 14.74505 14.75281 14.78070 14.87930 14.95571 14.97134 20.67934 22.96872 32.25649 34.67271 34.67873 34.69343 34.69546 34.71686 34.71833 34.73219 34.73303 34.73369 34.74512 34.76060 34.76235 34.76473 34.77386 34.78721 34.82130 34.94508 34.95551 34.98961 34.99867 35.00206 35.01209 35.01371 35.01771 43.12346 43.14315 43.15194 43.15926 43.16408 43.19203 43.19278 43.20022 117.97696 117.98035 117.98279 117.98598 117.98638 117.99389 117.99503 117.99834 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 22 23 B B B B B B B B B B B B I I I I I I I I S C N 0.042310 -0.501418 0.042310 -0.160162 0.030242 0.292105 0.423035 0.292105 0.030242 0.270704 -0.453315 -0.453315 -0.068400 -0.085457 -0.055185 -0.074672 -0.055185 -0.085457 -0.068400 -0.094067 -0.102897 -0.127619 -0.037505 -1.00000 -3.2347 -0.1635 0.0000 3.2389 -368.4712 -326.6499 -344.0769 0.1217 -0.0000 -0.0000 -22.0718 19.7495 2.3224 0.1217 -0.0000 -0.0000 -360.6469 137.3687 -0.0000 -44.4662 74.2604 0.0000 -60.9234 60.6070 0.0000 0.0000 -10616.0611 -5903.9149 -9597.9234 339.7532 0.0000 227.0566 0.0000 0.0000 0.0000 -2566.8242 -3165.8555 -2594.4042 0.0000 -0.0000 92.2244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203.0501599999998 AuxInfo=1/0/N:22,11,12,2,7,10,6,8,5,9,1,3,4,20,13,19,14,18,15,17,16,23,21/E:(2,3)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:1.2,2.5,3.5,4.5,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1/rA:23B6B5B6B6B6B6B6B6B6B6B5B5IIIIIIIISC2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s6;s5;s1;s4;s3;s9;s8;s10;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.721293 0.000000 1.818410 1.721293 0.000000 1.795081 2.754655 1.795081 0.000000 1.768421 2.735230 2.918076 1.824799 0.000000 1.823832 1.719414 2.968801 2.987480 1.839513 0.000000 2.944608 1.677278 2.944608 3.503801 2.984658 1.854598 0.000000 2.968801 1.719414 1.823832 2.987480 3.510711 3.017699 1.854598 0.000000 2.918076 2.735230 1.768421 1.824799 2.962947 3.510711 2.984658 1.839513 0.000000 2.832539 3.127202 2.832539 1.777492 1.792931 2.914561 2.922025 2.914561 1.792931 0.000000 2.704808 2.490837 3.195058 2.778351 1.739450 1.702056 1.706419 2.774350 2.781837 1.707101 0.000000 3.195058 2.490837 2.704808 2.778351 2.781837 2.774350 1.706419 1.702056 1.739450 1.707101 1.590624 0.000000 3.527482 3.499287 4.946992 4.981361 3.545954 2.162523 3.485894 4.963865 5.672303 4.921355 3.502729 4.774076 0.000000 3.481994 4.757454 4.923225 3.513609 2.163550 3.475908 4.934936 5.673201 4.941606 3.481547 3.491368 4.773473 4.160226 0.000000 2.162771 3.431163 3.454188 3.500335 3.481747 3.430152 4.857676 4.878922 4.893065 4.863697 4.721777 5.351668 4.075563 4.209887 0.000000 3.470322 4.764223 3.470322 2.156170 3.480330 4.948993 5.659948 4.948993 3.480330 3.477121 4.786237 4.786237 6.691956 4.145808 4.171680 0.000000 3.454188 3.431163 2.162771 3.500335 4.893065 4.878922 4.857676 3.430152 3.481747 4.863697 5.351668 4.721777 6.557437 6.655656 3.989111 4.171680 0.000000 4.923225 4.757454 3.481994 3.513609 4.941606 5.673201 4.934936 3.475908 2.163550 3.481547 4.773473 3.491368 7.834425 6.661788 6.655656 4.145808 4.209887 0.000000 4.946992 3.499287 3.527482 4.981361 5.672303 4.963865 3.485894 2.162523 3.545954 4.921355 4.774076 3.502729 6.615452 7.834425 6.557437 6.691956 4.075563 4.160226 0.000000 4.869494 5.301255 4.869494 3.524980 3.471510 4.862100 4.823391 4.862100 3.471510 2.182803 3.408755 3.408755 6.596459 4.109651 6.696738 4.248176 6.696738 4.109651 6.596459 0.000000 4.680655 3.253868 4.680655 5.382153 4.682830 3.270000 1.879624 3.270000 4.682830 4.612920 3.203806 3.203806 3.958022 6.380372 6.346725 7.538244 6.346725 6.380372 3.958022 6.211519 0.000000 4.850203 3.302901 4.850203 5.934875 5.392701 3.694042 2.717003 3.694042 5.392701 5.634216 4.286642 4.286642 3.981172 7.115316 6.079371 8.032407 6.079371 7.115316 3.981172 7.504314 1.685994 0.000000 5.307732 3.819836 5.307732 6.564346 6.124319 4.372381 3.662041 4.372381 6.124319 6.513778 5.231800 5.231800 4.401615 7.809800 6.187451 8.572700 6.187451 7.809800 4.401615 8.485369 2.842225 1.156428 0.000000 CB12I8NS(1-) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203.0501599999998 AuxInfo=1/0/N:22,11,12,2,7,10,6,8,5,9,1,3,4,20,13,19,14,18,15,17,16,23,21/E:(2,3)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:1.2,2.5,3.5,4.5,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1/rA:23B6B5B6B6B6B6B6B6B6B6B5B5IIIIIIIISC2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s6;s5;s1;s4;s3;s9;s8;s10;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.0543536 0.0485909 0.0408774 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-13. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1009 1009 1009 1009 1009 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 43956 NPrTT= 154913 LenC2= 39321 LenP2D= 96564. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 88 by ecpmxn. NBasis= 876 RedAO= T EigKep= 2.00D-06 NBF= 494 382 NBsUse= 876 1.00D-06 EigRej= -1.00D+00 NBFU= 494 382 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-13. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1009 1008 1008 1008 1009 MxSgAt= 23 MxSgA2= 23. 1 = 6.06D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A") (A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A') Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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. 10061 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 22817013760 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 300. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 48 IRICut= 120 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 48 NMatS0= 48 NMatT0= 0 NMatD0= 48 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.54% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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. 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. 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. 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. 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 48 vectors produced by pass 0 Test12= 2.08D-13 1.96D-09 XBig12= 1.33D-01 1.04D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.08D-13 1.96D-09 XBig12= 3.10D-02 5.15D-02. 48 vectors produced by pass 2 Test12= 2.08D-13 1.96D-09 XBig12= 1.83D-03 9.38D-03. 48 vectors produced by pass 3 Test12= 2.08D-13 1.96D-09 XBig12= 1.67D-04 2.39D-03. 48 vectors produced by pass 4 Test12= 2.08D-13 1.96D-09 XBig12= 6.98D-06 5.20D-04. 48 vectors produced by pass 5 Test12= 2.08D-13 1.96D-09 XBig12= 1.11D-07 6.20D-05. 48 vectors produced by pass 6 Test12= 2.08D-13 1.96D-09 XBig12= 1.46D-09 6.23D-06. 48 vectors produced by pass 7 Test12= 2.08D-13 1.96D-09 XBig12= 1.49D-11 4.13D-07. 32 vectors produced by pass 8 Test12= 2.08D-13 1.96D-09 XBig12= 9.89D-14 2.89D-08. 2 vectors produced by pass 9 Test12= 2.08D-13 1.96D-09 XBig12= 6.25D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 418 with 51 vectors. FullF1: Do perturbations 4 to 51. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 928.561 86.685 887.688 -0.000 0.000 916.472 -1.27264037e+00 -6.43398391e-02 1.59205982e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 5 5 5 5 5 5 5 5 5 5 5 53 53 53 53 53 53 53 53 16 6 7 -0.000075014 -0.000989835 -0.000559113 -0.002626813 -0.002360526 0.000000000 -0.000075014 -0.000989835 0.000559113 0.000643272 -0.000407532 -0.000000000 0.000331909 -0.000004401 -0.000752958 -0.000296759 -0.000464476 -0.000994219 -0.002144566 0.001852293 0.000000000 -0.000296759 -0.000464476 0.000994219 0.000331909 -0.000004401 0.000752958 0.002291380 0.000409205 -0.000000000 0.000614657 0.003438224 -0.003825722 0.000614657 0.003438224 0.003825722 -0.001602841 0.000134887 -0.002292537 0.001339084 -0.000052644 -0.002216679 -0.000368768 -0.002446742 -0.001409115 0.002072410 -0.001551798 -0.000000000 -0.000368768 -0.002446742 0.001409115 0.001339084 -0.000052644 0.002216679 -0.001602841 0.000134887 0.002292537 0.002333204 0.001337761 -0.000000000 0.001987771 0.005361790 -0.000000000 0.009529973 0.008329701 -0.000000000 -0.013971166 -0.012200920 0.000000000 0.013971166 0.003146021 (Enter /software/all/Gaussian/g16.C02/bin/l716.exe) Closed 1 1 1 -3172.41975410898 -3172.41975411922 -0.000000010238 -3172.41975411886 0.000000000352 -3172.41975411902 -0.000000000158 -3172.41975411988 -0.000000000860 -3172.41975411950 0.000000000386 -3172.41975411940 0.000000000096 -3172.41975411985 -0.000000000445 -3172.41975411968 0.000000000166 -3172.41975411962 0.000000000064 -3172.41975412010 -0.000000000484 -3172.41975412003 0.000000000074 -3172.41975412006 -0.000000000033 -3172.41975412002 0.000000000039 -3172.41975412 14 1.695061446515e+03 -1.625262207125e+04 6.723684256629e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22817013760 LenX= 22814803192 LenY= 22813753592 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /software/all/Gaussian/g16.C02/bin/l716.exe) PT283953.600S 2023-11-20T10:55:18.000 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 22 23 B B B B B B B B B B B B I I I I I I I I S C N 0.042310 -0.501418 0.042310 -0.160162 0.030242 0.292105 0.423035 0.292105 0.030242 0.270704 -0.453315 -0.453315 -0.068400 -0.085457 -0.055185 -0.074672 -0.055185 -0.085457 -0.068400 -0.094067 -0.102897 -0.127619 -0.037505 -1.00000 -88.80973 -14.23196 -10.14259 -7.88697 -6.74572 -6.74572 -6.74544 -6.74517 -6.74517 -6.74117 -6.74117 -6.73904 -6.73146 -6.73144 -6.72938 -6.72611 -6.72226 -6.72226 -6.71934 -6.71915 -6.71626 -6.71521 -6.70461 -6.70383 -5.85081 -5.84571 -5.84177 -4.76806 -4.76806 -4.76793 -4.76793 -4.76792 -4.76343 -4.76343 -4.76130 -4.75958 -4.75958 -4.75939 -4.75939 -4.75919 -4.75902 -4.75888 -4.75888 -4.75856 -4.75856 -4.75503 -4.75503 -4.75490 -4.75490 -4.75291 -4.75277 -1.81668 -1.81668 -1.81647 -1.81647 -1.81643 -1.81363 -1.81363 -1.81348 -1.81348 -1.81338 -1.81331 -1.81331 -1.81323 -1.81305 -1.81304 -1.81206 -1.81206 -1.80998 -1.80903 -1.80903 -1.80892 -1.80892 -1.80691 -1.80681 -1.80609 -1.80609 -1.80608 -1.80608 -1.80565 -1.80564 -1.80518 -1.80517 -1.80517 -1.80517 -1.80160 -1.80160 -1.80160 -1.80160 -1.79948 -1.79948 -0.82874 -0.76773 -0.70940 -0.63980 -0.63480 -0.63202 -0.61029 -0.60634 -0.60301 -0.60231 -0.59886 -0.57450 -0.56748 -0.56647 -0.45037 -0.42485 -0.42425 -0.41186 -0.40700 -0.39984 -0.34493 -0.32064 -0.30923 -0.29162 -0.29099 -0.28963 -0.28265 -0.28132 -0.28009 -0.27638 -0.26442 -0.25745 -0.25691 -0.25301 -0.24525 -0.23938 -0.19095 -0.18944 -0.18579 -0.18545 -0.18103 -0.18037 -0.18004 -0.17374 -0.17295 -0.17061 -0.17015 -0.16838 -0.16554 -0.16325 -0.15830 -0.15269 -0.15140 -0.14634 -0.03828 -0.01975 0.03221 0.06209 0.06272 0.06382 0.07584 0.08052 0.08333 0.08370 0.10034 0.10200 0.11066 0.11160 0.11533 0.11594 0.11745 0.12660 0.14026 0.15052 0.15433 0.16166 0.17511 0.18033 0.18228 0.18580 0.18691 0.18776 0.19014 0.19374 0.19572 0.19808 0.20212 0.20450 0.20695 0.20904 0.21099 0.21302 0.21562 0.21916 0.22491 0.23095 0.23255 0.23563 0.23832 0.23958 0.24292 0.24653 0.24839 0.25455 0.25629 0.25847 0.26493 0.26673 0.26986 0.27206 0.27482 0.27657 0.27886 0.27968 0.28388 0.28743 0.28960 0.28977 0.29118 0.29445 0.29529 0.29891 0.30265 0.30840 0.31269 0.31709 0.31862 0.32803 0.33424 0.33586 0.34167 0.34577 0.35643 0.36095 0.36256 0.36637 0.36864 0.37175 0.38047 0.38123 0.38452 0.39270 0.40638 0.40765 0.40851 0.41339 0.41980 0.42785 0.42861 0.43414 0.43571 0.44511 0.44731 0.45654 0.45729 0.46109 0.46237 0.46357 0.46749 0.46785 0.47524 0.47585 0.47914 0.48680 0.48853 0.49450 0.50015 0.50481 0.51093 0.51135 0.51884 0.52143 0.52345 0.53302 0.53418 0.53839 0.53922 0.54435 0.54858 0.55758 0.56006 0.56509 0.57030 0.57326 0.57502 0.58231 0.58571 0.58980 0.59668 0.59920 0.60554 0.60566 0.60837 0.60899 0.61238 0.61647 0.61847 0.62265 0.62373 0.62909 0.63118 0.63223 0.63463 0.63629 0.63947 0.64129 0.64673 0.64768 0.65923 0.65935 0.66106 0.66429 0.66684 0.68140 0.68326 0.68618 0.69632 0.70116 0.70214 0.71155 0.72928 0.72942 0.74130 0.74580 0.74982 0.75567 0.77041 0.77770 0.79046 0.79222 0.79401 0.79557 0.79997 0.80463 0.80891 0.81428 0.81494 0.81859 0.82434 0.82454 0.83392 0.83402 0.84374 0.84440 0.84827 0.84936 0.85406 0.86115 0.86227 0.86277 0.86653 0.87076 0.87447 0.87779 0.87932 0.88034 0.88597 0.88796 0.89029 0.89279 0.89770 0.90278 0.90517 0.90952 0.91846 0.92445 0.93350 0.93397 0.93765 0.94651 0.94944 0.95224 0.95836 0.96372 0.96499 0.96546 0.96920 0.97263 0.97425 0.97478 0.98063 0.98338 0.98923 0.99519 0.99820 1.00367 1.00376 1.00648 1.01223 1.01850 1.02307 1.02561 1.02650 1.03008 1.03289 1.03767 1.03848 1.04630 1.04922 1.05001 1.05705 1.06878 1.07445 1.07627 1.08109 1.09406 1.09844 1.10011 1.11410 1.11926 1.12175 1.12223 1.12372 1.13485 1.15095 1.15111 1.15985 1.16380 1.16434 1.16894 1.17143 1.17580 1.18410 1.18857 1.19892 1.20597 1.21481 1.21840 1.23099 1.23293 1.23866 1.24261 1.25790 1.26045 1.26896 1.27413 1.28425 1.28957 1.29343 1.30499 1.30726 1.31671 1.32493 1.32788 1.33442 1.33616 1.34007 1.34395 1.34988 1.35511 1.35573 1.36769 1.37107 1.37358 1.37506 1.38236 1.38828 1.39124 1.40240 1.40865 1.41604 1.41872 1.42985 1.43358 1.43616 1.43862 1.44891 1.46518 1.46587 1.47729 1.47871 1.48543 1.48555 1.49374 1.50223 1.50845 1.52463 1.52879 1.52920 1.54073 1.55108 1.55443 1.55731 1.56480 1.56621 1.56838 1.56977 1.57987 1.58380 1.58629 1.59205 1.59549 1.59972 1.60097 1.60785 1.60936 1.61318 1.61842 1.61850 1.62074 1.62955 1.63156 1.63200 1.63321 1.63518 1.64187 1.65107 1.65353 1.65509 1.66032 1.66949 1.67606 1.68115 1.68128 1.68927 1.69159 1.69569 1.70118 1.70272 1.70954 1.71535 1.72160 1.72388 1.72578 1.73375 1.73576 1.74022 1.74202 1.74837 1.74922 1.75407 1.75933 1.76068 1.76501 1.77202 1.77651 1.77756 1.79128 1.79192 1.79452 1.79524 1.80116 1.80705 1.81064 1.81067 1.81977 1.81994 1.83217 1.83381 1.84136 1.85758 1.87173 1.88245 1.88800 1.89475 1.89719 1.90112 1.90359 1.90954 1.91390 1.91801 1.92125 1.92962 1.93583 1.93983 1.94123 1.94644 1.96241 1.96710 1.97852 1.98329 2.00491 2.00649 2.02759 2.03605 2.05045 2.05069 2.06391 2.06712 2.08204 2.09136 2.09553 2.12775 2.13398 2.14875 2.14997 2.16441 2.17467 2.17724 2.18134 2.18462 2.20880 2.20930 2.22609 2.23131 2.23424 2.26469 2.26497 2.27634 2.29464 2.29905 2.31306 2.31867 2.32198 2.33525 2.34362 2.35069 2.36253 2.36868 2.38432 2.39727 2.40395 2.40444 2.42158 2.42846 2.43290 2.43653 2.45713 2.46187 2.47806 2.51178 2.51588 2.51701 2.54808 2.55710 2.57519 2.57961 2.59259 2.59610 2.60904 2.62272 2.62863 2.63589 2.64498 2.65301 2.66083 2.67041 2.67519 2.69213 2.69466 2.70820 2.70975 2.72727 2.72849 2.73817 2.75352 2.76005 2.77136 2.77797 2.78687 2.78903 2.79951 2.80315 2.81248 2.81685 2.82086 2.82883 2.83389 2.85010 2.86746 2.86858 2.87649 2.89003 2.89157 2.90301 2.92005 2.92363 2.93873 2.95078 2.96040 2.97071 2.97822 2.98195 3.00028 3.00726 3.01962 3.02529 3.03691 3.04419 3.04995 3.05069 3.06116 3.06921 3.08729 3.09226 3.09673 3.10463 3.10754 3.11292 3.13426 3.13957 3.13959 3.14725 3.14858 3.15079 3.15498 3.15869 3.15892 3.16178 3.16411 3.16627 3.17170 3.17182 3.17605 3.17802 3.18201 3.18745 3.18913 3.19060 3.19368 3.19564 3.19917 3.20061 3.21381 3.21477 3.22062 3.22753 3.23950 3.24455 3.24633 3.24677 3.25142 3.26259 3.26642 3.26735 3.27536 3.28138 3.28770 3.29387 3.29794 3.30167 3.30190 3.30887 3.30934 3.31613 3.32029 3.32573 3.33042 3.34671 3.35027 3.35356 3.35432 3.36555 3.36735 3.38118 3.39449 3.39761 3.40975 3.41223 3.41335 3.42561 3.42732 3.43181 3.43588 3.44686 3.45447 3.46395 3.46813 3.47874 3.50674 3.51548 3.52983 3.53295 3.53571 3.53581 3.53973 3.54927 3.55002 3.57338 3.58137 3.59455 3.60290 3.60680 3.60953 3.61310 3.61868 3.62697 3.63070 3.64052 3.64230 3.65241 3.65454 3.65906 3.66826 3.68247 3.68769 3.69892 3.69893 3.71825 3.73466 3.77112 3.78349 3.80066 3.80272 3.82242 3.82421 3.84757 3.85860 3.88132 3.91382 4.01414 4.06237 4.06288 4.43990 4.58435 4.60665 4.70597 4.71681 4.73223 4.76029 4.77736 4.79106 4.79256 4.86232 4.86523 4.91898 5.11843 5.16505 5.57893 5.61960 5.67499 5.89577 6.93645 6.96015 6.96541 7.07890 7.50978 9.11081 9.49798 9.79538 14.68898 14.69065 14.69857 14.72743 14.74092 14.75310 14.76215 14.77103 14.81644 14.89829 14.98493 14.99640 20.77381 22.99211 32.27200 34.67507 34.68097 34.69591 34.69814 34.71948 34.72130 34.73574 34.73600 34.73754 34.74832 34.76448 34.76686 34.76859 34.77728 34.79087 34.82378 34.95251 34.96308 34.99863 35.00840 35.01249 35.02137 35.02355 35.02682 43.12903 43.15017 43.15913 43.16654 43.17154 43.20158 43.20265 43.20952 117.97866 117.98235 117.98485 117.98813 117.98845 117.99648 117.99767 118.00080 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 22 23 B B B B B B B B B B B B I I I I I I I I S C N 0.040931 -0.516796 0.040931 -0.169388 0.029118 0.294776 0.444051 0.294776 0.029118 0.270238 -0.460812 -0.460812 -0.065384 -0.082700 -0.053163 -0.072244 -0.053163 -0.082700 -0.065384 -0.092133 -0.109604 -0.138651 -0.021003 -1.00000 1-A'. -1.27650805e+00 -5.59508686e-02 8.52675987e-14 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2446 -0.1422 -0.0000 3.2477 -367.9396 -326.4524 -343.5071 0.2031 0.0000 -0.0000 -21.9732 19.5139 2.4593 0.2031 0.0000 -0.0000 -358.3329 136.0099 0.0000 -44.2932 73.9042 -0.0000 -60.3157 59.6734 0.0000 0.0000 -10519.4439 -5869.4973 -9521.6687 338.8874 0.0000 225.8405 0.0000 0.0000 -0.0000 -2545.7539 -3137.9060 -2575.7017 -0.0000 0.0000 91.1812 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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') (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(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' -3172.4197541 4.644E-11 4.452E-7 -16.336609,14.5081854,1.8284235,0.1460344,0.,0. CS [SG(C1B4I2N1S1),X(B8I6)] -1.2764991 -0.0561552 0. 0.000000393 0.000000059 -0.000000001 0.000000151 -0.000000316 0.000000000 0.000000393 0.000000059 0.000000001 0.000000270 0.000000518 -0.000000000 -0.000000018 0.000000366 -0.000000000 -0.000000070 -0.000000195 -0.000000001 -0.000000364 -0.000000354 0.000000000 -0.000000070 -0.000000195 0.000000001 -0.000000018 0.000000366 0.000000000 -0.000000274 0.000000541 -0.000000000 -0.000000435 0.000000106 0.000000001 -0.000000435 0.000000106 -0.000000001 -0.000000099 -0.000000563 0.000000001 -0.000000014 0.000000710 0.000000000 0.000000959 -0.000000033 0.000000000 0.000000662 0.000001051 0.000000000 0.000000959 -0.000000033 -0.000000000 -0.000000014 0.000000710 -0.000000000 -0.000000099 -0.000000563 -0.000000001 -0.000000640 0.000001102 0.000000000 -0.000000719 -0.000000801 -0.000000000 -0.000000375 -0.000001186 0.000000000 -0.000000143 -0.000001454 0.000000000 1203.0501599999998 AuxInfo=1/0/N:22,11,12,2,7,10,6,8,5,9,1,3,4,20,13,19,14,18,15,17,16,23,21/E:(2,3)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:1.2,2.5,3.5,4.5,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1/rA:23B6B5B6B6B6B6B6B6B6B6B5B5IIIIIIIISC2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s6;s5;s1;s4;s3;s9;s8;s10;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-PAULA08 HU716XARE [B12I8-SCN](1-) 1-SCN(e5); 2,4,5-X ES64L-G16RevC.02 36 CS[SG(CB4I2NS),X(B8I6)] RB3LYP def2TZVPP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203.0501599999998 AuxInfo=1/0/N:22,11,12,2,7,10,6,8,5,9,1,3,4,20,13,19,14,18,15,17,16,23,21/E:(2,3)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:1.2,2.5,3.5,4.5,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1/rA:23B6B5B6B6B6B6B6B6B6B6B5B5IIIIIIIISC2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s6;s5;s1;s4;s3;s9;s8;s10;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; [B12I8-SCN](1-) 1-SCN(e5); 2,4,5-X Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 32 12 14 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 31.9720718 12.0000000 14.0030740 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 0 0 2 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 13.6000000 3.6000000 4.5500000 (Enter /software/all/Gaussian/g16.C02/bin/l101.exe) Structure from the checkpoint file: "/home/sc.uni-leipzig.de/hu716xare/g16/chk/B12I8SCN_1-_1SCN_2-3-5X_e5_TZ.chk" 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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 21 22 2 3 4 5 6 15 3 6 7 8 4 8 9 17 5 9 10 16 6 10 11 14 7 11 13 8 11 12 21 9 12 19 10 12 18 11 12 20 12 22 23 1.7213 1.8184 1.7951 1.7684 1.8238 2.1628 1.7213 1.7194 1.6773 1.7194 1.7951 1.8238 1.7684 2.1628 1.8248 1.8248 1.7775 2.1562 1.8395 1.7929 1.7394 2.1635 1.8546 1.7021 2.1625 1.8546 1.7064 1.7064 1.8796 1.8395 1.7021 2.1625 1.7929 1.7394 2.1635 1.7071 1.7071 2.1828 1.5906 1.686 1.1564 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A104 A105 A106 2 2 2 3 3 3 4 4 5 6 1 1 3 3 6 1 1 1 2 2 2 4 4 8 9 1 1 1 3 3 3 5 5 9 10 1 1 1 4 4 4 6 6 10 11 1 1 1 2 2 2 5 5 7 11 2 2 2 6 6 6 8 8 11 12 2 2 2 3 3 3 7 7 9 12 3 3 3 4 4 4 8 8 10 12 4 4 4 5 5 5 9 9 11 12 5 5 6 6 7 7 7 8 8 9 7 1 1 1 1 1 1 1 1 1 1 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 10 10 10 10 11 11 11 11 11 12 12 12 12 12 21 4 5 15 5 6 15 6 15 15 15 7 8 6 7 8 8 9 17 4 9 17 8 17 17 17 9 10 16 5 10 16 9 16 16 16 10 11 14 6 11 14 10 14 14 14 7 11 13 5 11 13 7 13 13 13 11 12 21 8 12 21 11 21 21 21 9 12 19 7 12 19 9 19 19 19 10 12 18 8 12 18 10 18 18 18 11 12 20 9 12 20 11 20 20 20 7 12 10 12 10 9 10 10 11 11 22 103.1221 103.2109 123.7124 108.881 109.1949 120.1214 111.2797 124.0934 124.364 118.4808 120.0862 119.2753 119.2753 120.0862 122.6934 109.1949 108.881 120.1214 103.1221 103.2109 123.7124 111.2797 124.0934 118.4808 124.364 107.4353 104.9055 122.6099 107.4353 104.9055 122.6099 108.5553 121.6891 121.6891 123.9596 105.3755 100.8966 124.3348 109.2316 102.4042 123.2955 106.7068 120.3105 123.0018 126.5561 106.3541 100.1362 124.2568 100.3942 93.4369 128.3305 107.7916 124.5625 120.2048 129.6326 94.8015 94.8015 132.2738 108.8929 102.2746 122.2508 102.2746 122.2508 126.5424 126.5424 100.3942 93.4369 128.3305 106.3541 100.1362 124.2568 107.7916 120.2048 124.5625 129.6326 105.3755 100.8966 124.3348 109.2316 102.4042 123.2955 106.7068 120.3105 123.0018 126.5561 105.733 105.733 125.4567 111.4381 105.247 121.3493 105.247 121.3493 121.9234 121.9234 120.0267 113.2329 117.5019 114.7854 117.7441 120.0267 117.7441 117.5019 114.7854 113.2329 99.1378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A107 A108 21 21 22 22 23 23 1 1 -1 -2 181.343 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7208 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 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 4 4 5 5 15 15 5 5 5 6 6 6 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 3 3 3 15 15 15 3 3 3 4 4 4 15 15 15 6 6 6 7 7 7 3 3 3 8 8 8 1 1 1 3 3 3 1 1 1 6 6 6 2 2 2 8 8 8 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 2 2 2 17 17 17 3 3 3 9 9 9 16 16 16 1 1 1 5 5 5 16 16 16 1 1 1 3 3 3 16 16 16 4 4 4 10 10 10 14 14 14 1 1 1 6 6 6 14 14 14 1 1 4 4 14 14 1 1 1 5 5 5 13 13 13 1 1 2 2 13 13 6 6 6 11 11 11 21 21 21 2 2 8 8 21 21 2 2 6 6 21 21 2 6 8 11 12 2 2 2 7 7 7 19 19 19 2 2 3 3 19 19 3 3 3 8 8 8 18 18 18 3 3 4 4 18 18 4 4 9 9 20 20 4 4 5 5 20 20 5 5 6 6 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 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 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 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 5 5 5 5 5 5 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 21 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 7 8 7 8 7 8 8 9 17 8 9 17 8 9 17 9 10 16 9 10 16 9 10 16 10 11 14 10 11 14 10 11 14 7 11 13 7 11 13 7 11 13 4 9 17 4 9 17 5 11 13 5 11 13 11 12 21 11 12 21 9 12 19 9 12 19 5 10 16 5 10 16 5 10 16 7 12 19 7 12 19 7 12 19 10 12 18 10 12 18 10 12 18 6 11 14 6 11 14 6 11 14 8 12 18 8 12 18 8 12 18 11 12 20 11 12 20 11 12 20 2 7 13 2 7 13 2 7 13 9 12 20 9 12 20 9 12 20 7 12 7 12 7 12 8 12 21 8 12 21 8 12 21 10 12 10 12 10 12 3 9 19 3 9 19 3 9 19 5 10 5 10 5 10 9 10 9 10 9 10 22 22 22 22 22 4 10 18 4 10 18 4 10 18 10 11 10 11 10 11 5 11 20 5 11 20 5 11 20 7 11 7 11 7 11 6 7 6 7 6 7 7 8 7 8 7 8 8 9 8 9 -70.37 7.4811 -6.9173 70.9338 141.6921 -140.4567 -65.5745 0.0 152.6358 0.0 65.5745 -141.7897 141.7897 -152.6358 0.0 -3.3695 58.9884 -152.082 -63.7567 -1.3988 147.5308 144.4075 -153.2346 -4.305 -59.1385 0.1804 150.1804 1.3144 60.6333 -149.3666 152.522 -148.1591 1.8409 -0.5794 -59.1243 145.9533 63.319 4.7741 -150.1483 -143.0847 158.3704 3.448 -7.4811 -70.9338 140.4567 70.37 6.9173 -141.6921 7.8418 66.6143 -143.8343 -68.4543 -9.6818 139.8696 9.7366 65.5084 -142.3775 -65.5084 -9.7366 142.3775 -7.8418 -66.6143 143.8343 68.4543 9.6818 -139.8696 3.3695 -58.9884 152.082 63.7567 1.3988 -147.5308 -144.4075 153.2346 4.305 0.5794 59.1243 -145.9533 -63.319 -4.7741 150.1483 143.0847 -158.3704 -3.448 -1.3144 -60.6333 149.3666 59.1385 -0.1804 -150.1804 -152.522 148.1591 -1.8409 0.9382 -57.8315 151.2346 62.7362 3.9665 -146.9673 -148.1236 153.1067 2.1729 -0.9382 57.8315 -151.2346 -62.7362 -3.9665 146.9673 148.1236 -153.1067 -2.1729 -2.6619 -60.5581 148.39 60.5581 2.6619 -148.39 -151.0519 151.0519 0.0 -4.7781 -62.0299 148.353 57.3611 0.1093 -149.5078 -156.1086 146.6396 -2.9776 -2.2084 60.5693 -155.5473 -65.624 -2.8463 141.037 148.9663 -148.256 -4.3726 6.4474 -63.8152 67.7436 -2.5191 -142.6224 147.115 0.9411 -58.0027 152.9283 61.5833 2.6395 -146.4295 -147.229 153.8272 4.7582 -7.0083 63.2283 -65.1407 5.0959 145.9351 -143.8282 -0.9411 -61.5833 147.229 58.0027 -2.6395 -153.8272 -152.9283 146.4295 -4.7582 -9.6157 63.2349 -67.8879 4.9627 144.8686 -142.2808 9.6157 -63.2349 67.8879 -4.9627 -144.8686 142.2808 0.0 -74.1514 74.1514 -144.5417 144.5417 4.7781 -57.3611 156.1086 62.0299 -0.1093 -146.6396 -148.353 149.5078 2.9776 65.1407 -5.0959 7.0083 -63.2283 -145.9351 143.8282 2.2084 -60.5693 155.5473 65.624 2.8463 -141.037 -148.9663 148.256 4.3726 -6.4474 63.8152 -67.7436 2.5191 142.6224 -147.115 6.5421 -69.2322 70.5968 -5.1774 -145.7792 138.4466 69.2322 -6.5421 5.1774 -70.5968 -138.4466 145.7792 71.5952 0.0 0.0 -71.5952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00495 0.00830 0.01043 0.01062 0.01073 0.01214 0.01226 0.01246 0.01301 0.01356 0.01385 0.01433 0.01441 0.01513 0.01541 0.01573 0.01623 0.01780 0.01861 0.01912 0.02075 0.02116 0.02124 0.02205 0.02216 0.02269 0.02324 0.02382 0.02544 0.02611 0.03132 0.03626 0.03645 0.03747 0.04171 0.04250 0.05515 0.05823 0.05904 0.06182 0.06457 0.06710 0.06882 0.07253 0.07730 0.07920 0.08027 0.08413 0.08884 0.09271 0.09978 0.13524 0.14005 0.14016 0.14223 0.14260 0.14465 0.14497 0.14600 0.15188 0.20119 0.28657 1.19474 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000001 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 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 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 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 3.25277 3.43630 3.39221 3.34183 3.44654 4.08704 3.25277 3.24922 3.16960 3.24922 3.39221 3.44654 3.34183 4.08704 3.44837 3.44837 3.35897 4.07457 3.47618 3.38815 3.28708 4.08852 3.50468 3.21642 4.08658 3.50468 3.22467 3.22467 3.55197 3.47618 3.21642 4.08658 3.38815 3.28708 4.08852 3.22595 3.22595 4.12490 3.00584 3.18607 2.18533 1.79982 1.80137 2.15919 1.90033 1.90581 2.09651 1.94220 2.16584 2.17056 2.06788 2.09590 2.08175 2.08175 2.09590 2.14140 1.90581 1.90033 2.09651 1.79982 1.80137 2.15919 1.94220 2.16584 2.06788 2.17056 1.87510 1.83095 2.13995 1.87510 1.83095 2.13995 1.89465 2.12387 2.12387 2.16350 1.83915 1.76098 2.17005 1.90645 1.78729 2.15191 1.86239 2.09981 2.14679 2.20882 1.85623 1.74771 2.16869 1.75221 1.63078 2.23979 1.88132 2.17403 2.09797 2.26252 1.65460 1.65460 2.30861 1.90054 1.78503 2.13368 1.78503 2.13368 2.20858 2.20858 1.75221 1.63078 2.23979 1.85623 1.74771 2.16869 1.88132 2.09797 2.17403 2.26252 1.83915 1.76098 2.17005 1.90645 1.78729 2.15191 1.86239 2.09981 2.14679 2.20882 1.84539 1.84539 2.18963 1.94496 1.83691 2.11795 1.83691 2.11795 2.12797 2.12797 2.09486 1.97629 2.05080 2.00338 2.05502 2.09486 2.05502 2.05080 2.00338 1.97629 1.73028 3.16503 3.13672 -1.22819 0.13057 -0.12073 1.23803 2.47299 -2.45143 -1.14449 0.00000 2.66400 0.00000 1.14449 -2.47470 2.47470 -2.66400 -0.00000 -0.05881 1.02954 -2.65433 -1.11276 -0.02441 2.57490 2.52039 -2.67445 -0.07514 -1.03216 0.00315 2.62114 0.02294 1.05825 -2.60694 2.66201 -2.58586 0.03213 -0.01011 -1.03191 2.54737 1.10512 0.08332 -2.62058 -2.49730 2.76408 0.06018 -0.13057 -1.23803 2.45143 1.22819 0.12073 -2.47299 0.13687 1.16264 -2.51038 -1.19475 -0.16898 2.44119 0.16994 1.14334 -2.48496 -1.14334 -0.16994 2.48496 -0.13687 -1.16264 2.51038 1.19475 0.16898 -2.44119 0.05881 -1.02954 2.65433 1.11276 0.02441 -2.57490 -2.52039 2.67445 0.07514 0.01011 1.03191 -2.54737 -1.10512 -0.08332 2.62058 2.49730 -2.76408 -0.06018 -0.02294 -1.05825 2.60694 1.03216 -0.00315 -2.62114 -2.66201 2.58586 -0.03213 0.01637 -1.00935 2.63954 1.09495 0.06923 -2.56506 -2.58524 2.67222 0.03792 -0.01637 1.00935 -2.63954 -1.09495 -0.06923 2.56506 2.58524 -2.67222 -0.03792 -0.04646 -1.05694 2.58989 1.05694 0.04646 -2.58989 -2.63635 2.63635 -0.00000 -0.08339 -1.08263 2.58925 1.00114 0.00191 -2.60940 -2.72461 2.55934 -0.05197 -0.03854 1.05713 -2.71481 -1.14536 -0.04968 2.46156 2.59995 -2.58755 -0.07632 0.11253 -1.11379 1.18235 -0.04397 -2.48923 2.56764 0.01643 -1.01234 2.66910 1.07483 0.04607 -2.55568 -2.56963 2.68479 0.08305 -0.12232 1.10354 -1.13692 0.08894 2.54705 -2.51028 -0.01643 -1.07483 2.56963 1.01234 -0.04607 -2.68479 -2.66910 2.55568 -0.08305 -0.16783 1.10366 -1.18487 0.08662 2.52843 -2.48327 0.16783 -1.10366 1.18487 -0.08662 -2.52843 2.48327 -0.00000 -1.29419 1.29419 -2.52273 2.52273 0.08339 -1.00114 2.72461 1.08263 -0.00191 -2.55934 -2.58925 2.60940 0.05197 1.13692 -0.08894 0.12232 -1.10354 -2.54705 2.51028 0.03854 -1.05713 2.71481 1.14536 0.04968 -2.46156 -2.59995 2.58755 0.07632 -0.11253 1.11379 -1.18235 0.04397 2.48923 -2.56764 0.11418 -1.20833 1.23215 -0.09036 -2.54433 2.41635 1.20833 -0.11418 0.09036 -1.23215 -2.41635 2.54433 1.24957 -0.00000 0.00000 -1.24957 -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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-1.10354 -2.54705 2.51028 0.03854 -1.05713 2.71481 1.14536 0.04968 -2.46156 -2.59995 2.58755 0.07632 -0.11253 1.11379 -1.18235 0.04397 2.48923 -2.56764 0.11418 -1.20833 1.23215 -0.09036 -2.54433 2.41635 1.20833 -0.11418 0.09036 -1.23215 -2.41635 2.54433 1.24957 0.00000 0.00000 -1.24957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -1.099808e-16 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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 21 22 2 3 4 5 6 15 3 6 7 8 4 8 9 17 5 9 10 16 6 10 11 14 7 11 13 8 11 12 21 9 12 19 10 12 18 11 12 20 12 22 23 1.7213 1.8184 1.7951 1.7684 1.8238 2.1628 1.7213 1.7194 1.6773 1.7194 1.7951 1.8238 1.7684 2.1628 1.8248 1.8248 1.7775 2.1562 1.8395 1.7929 1.7394 2.1635 1.8546 1.7021 2.1625 1.8546 1.7064 1.7064 1.8796 1.8395 1.7021 2.1625 1.7929 1.7394 2.1635 1.7071 1.7071 2.1828 1.5906 1.686 1.1564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 A105 A106 2 2 2 3 3 3 4 4 5 6 1 1 3 3 6 1 1 1 2 2 2 4 4 8 9 1 1 1 3 3 3 5 5 9 10 1 1 1 4 4 4 6 6 10 11 1 1 1 2 2 2 5 5 7 11 2 2 2 6 6 6 8 8 11 12 2 2 2 3 3 3 7 7 9 12 3 3 3 4 4 4 8 8 10 12 4 4 4 5 5 5 9 9 11 12 5 5 6 6 7 7 7 8 8 9 7 1 1 1 1 1 1 1 1 1 1 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 10 10 10 10 11 11 11 11 11 12 12 12 12 12 21 4 5 15 5 6 15 6 15 15 15 7 8 6 7 8 8 9 17 4 9 17 8 17 17 17 9 10 16 5 10 16 9 16 16 16 10 11 14 6 11 14 10 14 14 14 7 11 13 5 11 13 7 13 13 13 11 12 21 8 12 21 11 21 21 21 9 12 19 7 12 19 9 19 19 19 10 12 18 8 12 18 10 18 18 18 11 12 20 9 12 20 11 20 20 20 7 12 10 12 10 9 10 10 11 11 22 103.1221 103.2109 123.7124 108.881 109.1949 120.1214 111.2797 124.0934 124.364 118.4808 120.0862 119.2753 119.2753 120.0862 122.6934 109.1949 108.881 120.1214 103.1221 103.2109 123.7124 111.2797 124.0934 118.4808 124.364 107.4353 104.9055 122.6099 107.4353 104.9055 122.6099 108.5553 121.6891 121.6891 123.9596 105.3755 100.8966 124.3348 109.2316 102.4042 123.2955 106.7068 120.3105 123.0018 126.5561 106.3541 100.1362 124.2568 100.3942 93.4369 128.3305 107.7916 124.5625 120.2048 129.6326 94.8015 94.8015 132.2738 108.8929 102.2746 122.2508 102.2746 122.2508 126.5424 126.5424 100.3942 93.4369 128.3305 106.3541 100.1362 124.2568 107.7916 120.2048 124.5625 129.6326 105.3755 100.8966 124.3348 109.2316 102.4042 123.2955 106.7068 120.3105 123.0018 126.5561 105.733 105.733 125.4567 111.4381 105.247 121.3493 105.247 121.3493 121.9234 121.9234 120.0267 113.2329 117.5019 114.7854 117.7441 120.0267 117.7441 117.5019 114.7854 113.2329 99.1378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A107 21 22 23 1 -1 181.343 -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 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 4 4 5 5 15 15 5 5 5 6 6 6 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 3 3 3 15 15 15 3 3 3 4 4 4 15 15 15 6 6 6 7 7 7 3 3 3 8 8 8 1 1 1 3 3 3 1 1 1 6 6 6 2 2 2 8 8 8 17 17 17 1 1 1 4 4 4 17 17 17 1 1 1 2 2 2 17 17 17 3 3 3 9 9 9 16 16 16 1 1 1 5 5 5 16 16 16 1 1 1 3 3 3 16 16 16 4 4 4 10 10 10 14 14 14 1 1 1 6 6 6 14 14 14 1 1 4 4 14 14 1 1 1 5 5 5 13 13 13 1 1 2 2 13 13 6 6 6 11 11 11 21 21 21 2 2 8 8 21 21 2 2 6 6 21 21 2 6 8 11 12 2 2 2 7 7 7 19 19 19 2 2 3 3 19 19 3 3 3 8 8 8 18 18 18 3 3 4 4 18 18 4 4 9 9 20 20 4 4 5 5 20 20 5 5 6 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 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 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 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 5 5 5 5 5 5 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 21 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 8 7 8 7 8 8 9 17 8 9 17 8 9 17 9 10 16 9 10 16 9 10 16 10 11 14 10 11 14 10 11 14 7 11 13 7 11 13 7 11 13 4 9 17 4 9 17 5 11 13 5 11 13 11 12 21 11 12 21 9 12 19 9 12 19 5 10 16 5 10 16 5 10 16 7 12 19 7 12 19 7 12 19 10 12 18 10 12 18 10 12 18 6 11 14 6 11 14 6 11 14 8 12 18 8 12 18 8 12 18 11 12 20 11 12 20 11 12 20 2 7 13 2 7 13 2 7 13 9 12 20 9 12 20 9 12 20 7 12 7 12 7 12 8 12 21 8 12 21 8 12 21 10 12 10 12 10 12 3 9 19 3 9 19 3 9 19 5 10 5 10 5 10 9 10 9 10 9 10 22 22 22 22 22 4 10 18 4 10 18 4 10 18 10 11 10 11 10 11 5 11 20 5 11 20 5 11 20 7 11 7 11 7 11 6 7 6 7 6 7 7 8 7 8 7 8 8 9 8 -70.37 7.4811 -6.9173 70.9338 141.6921 -140.4567 -65.5745 0.0 152.6358 0.0 65.5745 -141.7897 141.7897 -152.6358 0.0 -3.3695 58.9884 -152.082 -63.7567 -1.3988 147.5308 144.4075 -153.2346 -4.305 -59.1385 0.1804 150.1804 1.3144 60.6333 -149.3666 152.522 -148.1591 1.8409 -0.5794 -59.1243 145.9533 63.319 4.7741 -150.1483 -143.0847 158.3704 3.448 -7.4811 -70.9338 140.4567 70.37 6.9173 -141.6921 7.8418 66.6143 -143.8343 -68.4543 -9.6818 139.8696 9.7366 65.5084 -142.3775 -65.5084 -9.7366 142.3775 -7.8418 -66.6143 143.8343 68.4543 9.6818 -139.8696 3.3695 -58.9884 152.082 63.7567 1.3988 -147.5308 -144.4075 153.2346 4.305 0.5794 59.1243 -145.9533 -63.319 -4.7741 150.1483 143.0847 -158.3704 -3.448 -1.3144 -60.6333 149.3666 59.1385 -0.1804 -150.1804 -152.522 148.1591 -1.8409 0.9382 -57.8315 151.2346 62.7362 3.9665 -146.9673 -148.1236 153.1067 2.1729 -0.9382 57.8315 -151.2346 -62.7362 -3.9665 146.9673 148.1236 -153.1067 -2.1729 -2.6619 -60.5581 148.39 60.5581 2.6619 -148.39 -151.0519 151.0519 0.0 -4.7781 -62.0299 148.353 57.3611 0.1093 -149.5078 -156.1086 146.6396 -2.9776 -2.2084 60.5693 -155.5473 -65.624 -2.8463 141.037 148.9663 -148.256 -4.3726 6.4474 -63.8152 67.7436 -2.5191 -142.6224 147.115 0.9411 -58.0027 152.9283 61.5833 2.6395 -146.4295 -147.229 153.8272 4.7582 -7.0083 63.2283 -65.1407 5.0959 145.9351 -143.8282 -0.9411 -61.5833 147.229 58.0027 -2.6395 -153.8272 -152.9283 146.4295 -4.7582 -9.6157 63.2349 -67.8879 4.9627 144.8686 -142.2808 9.6157 -63.2349 67.8879 -4.9627 -144.8686 142.2808 0.0 -74.1514 74.1514 -144.5417 144.5417 4.7781 -57.3611 156.1086 62.0299 -0.1093 -146.6396 -148.353 149.5078 2.9776 65.1407 -5.0959 7.0083 -63.2283 -145.9351 143.8282 2.2084 -60.5693 155.5473 65.624 2.8463 -141.037 -148.9663 148.256 4.3726 -6.4474 63.8152 -67.7436 2.5191 142.6224 -147.115 6.5421 -69.2322 70.5968 -5.1774 -145.7792 138.4466 69.2322 -6.5421 5.1774 -70.5968 -138.4466 145.7792 71.5952 0.0 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 584 440 A' A" 494 382 A' A" 876 1655 1024 145 145 4661.6338891056 23 23 16 2.07e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.1772751231 0.000000 1.721293 0.000000 1.818410 1.721293 0.000000 1.795081 2.754655 1.795081 0.000000 1.768421 2.735230 2.918076 1.824799 0.000000 1.823832 1.719414 2.968801 2.987480 1.839513 0.000000 2.944608 1.677278 2.944608 3.503801 2.984658 1.854598 0.000000 2.968801 1.719414 1.823832 2.987480 3.510711 3.017699 1.854598 0.000000 2.918076 2.735230 1.768421 1.824799 2.962947 3.510711 2.984658 1.839513 0.000000 2.832539 3.127202 2.832539 1.777492 1.792931 2.914561 2.922025 2.914561 1.792931 0.000000 2.704808 2.490837 3.195058 2.778351 1.739450 1.702056 1.706419 2.774350 2.781837 1.707101 0.000000 3.195058 2.490837 2.704808 2.778351 2.781837 2.774350 1.706419 1.702056 1.739450 1.707101 1.590624 0.000000 3.527482 3.499287 4.946992 4.981361 3.545954 2.162523 3.485894 4.963865 5.672303 4.921355 3.502729 4.774076 0.000000 3.481994 4.757454 4.923225 3.513609 2.163550 3.475908 4.934936 5.673201 4.941606 3.481547 3.491368 4.773473 4.160226 0.000000 2.162771 3.431163 3.454188 3.500335 3.481747 3.430152 4.857676 4.878922 4.893065 4.863697 4.721777 5.351668 4.075563 4.209887 0.000000 3.470322 4.764223 3.470322 2.156170 3.480330 4.948993 5.659948 4.948993 3.480330 3.477121 4.786237 4.786237 6.691956 4.145808 4.171680 0.000000 3.454188 3.431163 2.162771 3.500335 4.893065 4.878922 4.857676 3.430152 3.481747 4.863697 5.351668 4.721777 6.557437 6.655656 3.989111 4.171680 0.000000 4.923225 4.757454 3.481994 3.513609 4.941606 5.673201 4.934936 3.475908 2.163550 3.481547 4.773473 3.491368 7.834425 6.661788 6.655656 4.145808 4.209887 0.000000 4.946992 3.499287 3.527482 4.981361 5.672303 4.963865 3.485894 2.162523 3.545954 4.921355 4.774076 3.502729 6.615452 7.834425 6.557437 6.691956 4.075563 4.160226 0.000000 4.869494 5.301255 4.869494 3.524980 3.471510 4.862100 4.823391 4.862100 3.471510 2.182803 3.408755 3.408755 6.596459 4.109651 6.696738 4.248176 6.696738 4.109651 6.596459 0.000000 4.680655 3.253868 4.680655 5.382153 4.682830 3.270000 1.879624 3.270000 4.682830 4.612920 3.203806 3.203806 3.958022 6.380372 6.346725 7.538244 6.346725 6.380372 3.958022 6.211519 0.000000 4.850203 3.302901 4.850203 5.934875 5.392701 3.694042 2.717003 3.694042 5.392701 5.634216 4.286642 4.286642 3.981172 7.115316 6.079371 8.032407 6.079371 7.115316 3.981172 7.504314 1.685994 0.000000 5.307732 3.819836 5.307732 6.564346 6.124319 4.372381 3.662041 4.372381 6.124319 6.513778 5.231800 5.231800 4.401615 7.809800 6.187451 8.572700 6.187451 7.809800 4.401615 8.485369 2.842225 1.156428 0.000000 CB12I8NS(1-) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203.0501599999998 AuxInfo=1/0/N:22,11,12,2,7,10,6,8,5,9,1,3,4,20,13,19,14,18,15,17,16,23,21/E:(2,3)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:1.2,2.5,3.5,4.5,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1/rA:23B6B5B6B6B6B6B6B6B6B6B5B5IIIIIIIISC2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s6;s5;s1;s4;s3;s9;s8;s10;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.0543536 0.0485909 0.0408774 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 43956 NPrTT= 154913 LenC2= 39321 LenP2D= 96564. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 88 by ecpmxn. NBasis= 876 RedAO= T EigKep= 2.00D-06 NBF= 494 382 NBsUse= 876 1.00D-06 EigRej= -1.00D+00 NBFU= 494 382 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-13. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1008 1006 1006 1008 1008 MxSgAt= 23 MxSgA2= 23. 1 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A') Closed 1 1 1 -3172.41975411990 -3172.41975412 1 1.695061446515e+03 -1.625262207125e+04 6.723684256631e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 22817013760 LenX= 22814803192 LenY= 22813753592 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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. 10061 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 22817013760 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 300. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 48 IRICut= 120 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 48 NMatS0= 48 NMatT0= 0 NMatD0= 48 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.79% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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. 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. 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. 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. 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 2.08D-13 1.96D-09 XBig12= 8.39D+02 1.33D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.08D-13 1.96D-09 XBig12= 3.96D+02 8.20D+00. 51 vectors produced by pass 2 Test12= 2.08D-13 1.96D-09 XBig12= 2.79D+01 5.21D-01. 51 vectors produced by pass 3 Test12= 2.08D-13 1.96D-09 XBig12= 2.13D+00 1.69D-01. 51 vectors produced by pass 4 Test12= 2.08D-13 1.96D-09 XBig12= 7.67D-02 3.58D-02. 51 vectors produced by pass 5 Test12= 2.08D-13 1.96D-09 XBig12= 1.07D-03 5.76D-03. 51 vectors produced by pass 6 Test12= 2.08D-13 1.96D-09 XBig12= 1.33D-05 5.07D-04. 50 vectors produced by pass 7 Test12= 2.08D-13 1.96D-09 XBig12= 9.99D-08 3.86D-05. 26 vectors produced by pass 8 Test12= 2.08D-13 1.96D-09 XBig12= 5.39D-10 3.11D-06. 3 vectors produced by pass 9 Test12= 2.08D-13 1.96D-09 XBig12= 2.82D-12 1.56D-07. 3 vectors produced by pass 10 Test12= 2.08D-13 1.96D-09 XBig12= 1.57D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 439 with 51 vectors. FullF1: Do perturbations 1 to 51. Isotropic polarizability for W= 0.000000 455.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 478.525 6.196 406.929 -0.000 -0.000 480.816 921.124 85.509 879.978 0.000 -0.000 908.630 (Enter /software/all/Gaussian/g16.C02/bin/l716.exe) PT176803.200S 2023-11-20T11:25:29.000 -88.80973 -14.23196 -10.14259 -7.88697 -6.74572 -6.74572 -6.74544 -6.74517 -6.74517 -6.74117 -6.74117 -6.73904 -6.73146 -6.73144 -6.72938 -6.72611 -6.72226 -6.72226 -6.71934 -6.71915 -6.71626 -6.71521 -6.70461 -6.70383 -5.85081 -5.84571 -5.84177 -4.76806 -4.76806 -4.76793 -4.76793 -4.76792 -4.76343 -4.76343 -4.76130 -4.75958 -4.75958 -4.75939 -4.75939 -4.75919 -4.75902 -4.75888 -4.75888 -4.75856 -4.75856 -4.75503 -4.75503 -4.75490 -4.75490 -4.75291 -4.75277 -1.81668 -1.81668 -1.81647 -1.81647 -1.81643 -1.81363 -1.81363 -1.81348 -1.81348 -1.81338 -1.81331 -1.81331 -1.81323 -1.81305 -1.81304 -1.81206 -1.81206 -1.80998 -1.80903 -1.80903 -1.80892 -1.80892 -1.80691 -1.80681 -1.80609 -1.80609 -1.80608 -1.80608 -1.80565 -1.80564 -1.80518 -1.80517 -1.80517 -1.80517 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2.16441 2.17467 2.17724 2.18134 2.18462 2.20880 2.20930 2.22609 2.23131 2.23424 2.26469 2.26497 2.27634 2.29464 2.29905 2.31306 2.31867 2.32198 2.33525 2.34362 2.35069 2.36253 2.36868 2.38432 2.39727 2.40395 2.40444 2.42158 2.42846 2.43290 2.43653 2.45713 2.46187 2.47806 2.51178 2.51588 2.51701 2.54808 2.55710 2.57519 2.57961 2.59259 2.59610 2.60904 2.62272 2.62863 2.63589 2.64498 2.65301 2.66083 2.67041 2.67519 2.69213 2.69466 2.70820 2.70975 2.72727 2.72849 2.73817 2.75352 2.76005 2.77136 2.77797 2.78687 2.78903 2.79951 2.80315 2.81248 2.81685 2.82086 2.82883 2.83389 2.85010 2.86746 2.86858 2.87649 2.89003 2.89157 2.90301 2.92005 2.92363 2.93873 2.95078 2.96040 2.97071 2.97822 2.98195 3.00028 3.00726 3.01962 3.02529 3.03691 3.04419 3.04995 3.05069 3.06116 3.06921 3.08729 3.09226 3.09673 3.10463 3.10754 3.11292 3.13426 3.13957 3.13959 3.14725 3.14858 3.15079 3.15498 3.15869 3.15892 3.16178 3.16411 3.16627 3.17170 3.17182 3.17605 3.17802 3.18201 3.18745 3.18913 3.19060 3.19368 3.19564 3.19917 3.20061 3.21381 3.21477 3.22062 3.22753 3.23950 3.24455 3.24633 3.24677 3.25142 3.26259 3.26642 3.26735 3.27536 3.28138 3.28770 3.29387 3.29794 3.30167 3.30190 3.30887 3.30934 3.31613 3.32029 3.32573 3.33042 3.34671 3.35027 3.35356 3.35432 3.36555 3.36735 3.38118 3.39449 3.39761 3.40975 3.41223 3.41335 3.42561 3.42732 3.43181 3.43588 3.44686 3.45447 3.46395 3.46813 3.47874 3.50674 3.51548 3.52983 3.53295 3.53571 3.53581 3.53973 3.54927 3.55002 3.57338 3.58137 3.59455 3.60290 3.60680 3.60953 3.61310 3.61868 3.62697 3.63070 3.64052 3.64230 3.65241 3.65454 3.65906 3.66826 3.68247 3.68769 3.69892 3.69893 3.71825 3.73466 3.77112 3.78349 3.80066 3.80272 3.82242 3.82421 3.84757 3.85860 3.88132 3.91382 4.01414 4.06237 4.06288 4.43990 4.58435 4.60665 4.70597 4.71681 4.73223 4.76029 4.77736 4.79106 4.79256 4.86232 4.86523 4.91898 5.11843 5.16505 5.57893 5.61960 5.67499 5.89577 6.93645 6.96015 6.96541 7.07890 7.50978 9.11081 9.49798 9.79538 14.68898 14.69065 14.69857 14.72743 14.74092 14.75310 14.76215 14.77103 14.81644 14.89829 14.98493 14.99640 20.77381 22.99211 32.27200 34.67507 34.68097 34.69591 34.69814 34.71948 34.72130 34.73574 34.73600 34.73754 34.74832 34.76448 34.76686 34.76859 34.77728 34.79087 34.82378 34.95251 34.96308 34.99863 35.00840 35.01249 35.02137 35.02355 35.02682 43.12903 43.15017 43.15913 43.16654 43.17154 43.20158 43.20265 43.20952 117.97866 117.98235 117.98485 117.98813 117.98845 117.99648 117.99767 118.00080 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 22 23 B B B B B B B B B B B B I I I I I I I I S C N 0.040931 -0.516796 0.040931 -0.169388 0.029118 0.294776 0.444051 0.294776 0.029118 0.270238 -0.460812 -0.460812 -0.065384 -0.082700 -0.053163 -0.072244 -0.053163 -0.082700 -0.065384 -0.092133 -0.109604 -0.138651 -0.021003 -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 22 23 B B B B B B B B B B B B I I I I I I I I S C N 0.040931 -0.516796 0.040931 -0.169388 0.029118 0.294776 0.444051 0.294776 0.029118 0.270238 -0.460812 -0.460812 -0.065384 -0.082700 -0.053163 -0.072244 -0.053163 -0.082700 -0.065384 -0.092133 -0.109604 -0.138651 -0.021003 -1.00000 1-A'. -1.27650805e+00 -5.59508686e-02 5.90606716e-14 4.78524648e+02 6.19589521e+00 4.06928897e+02 -1.69468265e-08 -8.81361642e-08 4.80815964e+02 -1.0320 0.0008 0.0009 0.0012 0.8686 1.8350 39.2819 42.3818 44.7926 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 A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A"|A'|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A'|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A"|A'|A"|A'|A'|A'|A"|A'|A"|A'|A'|A"|A"|A'|A"|A'|A'|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A'|A' 39.2819 42.3818 44.7926 46.4030 49.5042 54.2917 56.4307 58.2857 59.3082 62.7221 65.9211 70.2854 70.9293 72.7948 80.0479 111.6033 116.5758 140.3183 144.9345 146.2114 148.1734 148.4686 229.1994 288.6022 302.2796 318.6725 323.4145 343.8366 358.1644 410.2506 448.9488 497.9751 503.1223 518.7699 527.2606 540.4475 548.6422 550.1608 592.2195 627.1745 642.5496 676.1328 683.2624 698.0396 702.4918 711.0781 733.3868 752.5608 766.2337 774.3318 840.1942 852.1556 866.8135 870.2930 887.6754 890.2434 916.1221 922.0838 955.5072 971.0240 1044.2140 1091.0011 2262.1610 17.5003 18.2447 52.9541 92.0053 106.2270 121.0627 118.5588 94.1727 108.7641 126.2211 122.6888 98.1466 53.9511 75.6796 56.3130 32.1272 20.1374 103.1404 107.4808 112.7611 109.8088 111.4963 22.9561 13.1185 11.2571 11.8658 12.1013 12.1253 13.2973 12.7519 12.2373 11.1267 11.0958 11.0298 11.0310 12.2473 11.0606 11.2711 11.1606 11.1305 11.0594 11.0529 11.0279 11.2625 17.7513 11.0476 11.0363 11.0942 11.0693 11.0271 11.0749 11.0780 11.0323 11.1159 11.0366 11.0667 11.1195 11.0399 11.0266 11.0300 11.0979 11.0119 12.7585 0.0159 0.0193 0.0626 0.1167 0.1534 0.2102 0.2224 0.1885 0.2254 0.2926 0.3141 0.2857 0.1599 0.2363 0.2126 0.2358 0.1612 1.1965 1.3302 1.4203 1.4205 1.4480 0.7105 0.6438 0.6060 0.7100 0.7458 0.8446 1.0050 1.2645 1.4532 1.6257 1.6548 1.7489 1.8068 2.1076 1.9616 2.0100 2.3062 2.5795 2.6903 2.9771 3.0333 3.2333 5.1613 3.2912 3.4974 3.7020 3.8291 3.8955 4.6063 4.7397 4.8839 4.9605 5.1238 5.1676 5.4985 5.5304 5.9314 6.1275 7.1297 7.7226 38.4678 1.2949 2.4080 0.3166 0.2532 0.0456 0.0209 0.0092 0.2024 0.1417 0.0119 0.0009 0.0493 0.7510 0.1153 0.0579 0.5264 3.3331 0.3202 0.0268 0.1275 0.0004 0.0199 4.1742 1.9063 0.1306 2.9406 3.2302 0.7742 2.4465 1.9243 4.9962 56.5092 13.0417 2.7051 0.0383 6.8252 28.0795 55.7876 41.7593 6.2636 20.2716 5.1620 15.7981 10.2865 1.8581 2.5215 20.1553 2.5813 26.1485 12.4244 39.4993 51.7164 14.0000 51.7036 47.2970 52.4507 26.2175 105.4436 88.7514 198.4624 229.1885 15.6993 36.4494 0.01 -0.00 -0.02 -0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.03 -0.00 0.00 -0.03 -0.01 0.01 -0.03 -0.01 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.02 -0.02 -0.06 -0.02 0.03 0.02 -0.01 0.10 -0.00 -0.05 -0.00 -0.00 0.02 -0.10 0.00 -0.05 -0.03 -0.02 -0.01 0.02 0.06 -0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.04 0.00 -0.00 0.49 0.00 -0.00 0.85 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.07 -0.07 0.04 -0.01 0.00 -0.01 0.06 -0.02 0.01 0.03 0.01 0.00 0.06 -0.02 -0.01 -0.01 0.00 0.01 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