Gaussian 09 GINC-KIMIK2034 CBGUSER 000136004 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 432.38519999999966 0 1 AuxInfo=1/0/N:35,36,33,34,29,30,31,32,27,28,26,25,21,22,19,20,23,24,17,18,14,13,15,16,9,10,11,12,7,8,6,5,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:52C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s7;s8;s5;s6;s9s11;s10s12;s7;s8;s13s17;s14s18;s9;s10;s11;s12;s13s22;s14s21;s17;s18;s15;s16;s23s27;s24s28;s23;s24;s29s33;s30s34;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24620.inp" -scrdir="/scratch/" chk=000136004.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136004 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 36 3 5 7 4 6 8 6 9 5 10 13 14 11 17 12 18 15 21 16 22 15 23 16 24 19 25 20 26 29 30 19 27 20 28 37 38 26 39 25 40 31 33 32 34 41 42 31 43 32 44 35 45 36 46 47 48 35 49 36 50 51 52 1.4098 1.4192 1.4151 1.4097 1.4193 1.415 1.4216 1.4223 1.4217 1.4224 1.4105 1.4104 1.4153 1.4139 1.4155 1.414 1.4343 1.4116 1.4342 1.4115 1.4164 1.4228 1.4165 1.4228 1.3978 1.3917 1.3978 1.3917 1.4179 1.4178 1.3965 1.3981 1.3964 1.398 1.0901 1.0902 1.3927 1.0867 1.3927 1.0867 1.3975 1.3967 1.3974 1.3967 1.0881 1.0881 1.3901 1.0881 1.3904 1.0882 1.3943 1.0868 1.3944 1.0867 1.0882 1.0881 1.3853 1.0877 1.3853 1.0878 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 5 4 4 6 1 1 6 2 2 5 1 1 4 2 2 3 1 1 11 2 2 12 3 3 15 4 4 16 7 7 15 8 8 16 5 5 19 6 6 20 9 9 11 10 10 12 7 7 19 8 8 20 13 13 17 14 14 18 9 9 26 10 10 25 11 11 31 12 12 32 13 13 22 14 14 21 17 17 31 18 18 32 15 15 35 16 16 36 23 23 27 24 24 28 23 23 35 24 24 36 29 29 33 30 30 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 5 7 7 6 8 8 6 9 9 5 10 10 4 13 13 3 14 14 11 17 17 12 18 18 15 21 21 16 22 22 15 23 23 16 24 24 19 25 25 20 26 26 11 29 29 12 30 30 19 27 27 20 28 28 17 37 37 18 38 38 26 39 39 25 40 40 31 33 33 32 34 34 22 41 41 21 42 42 31 43 43 32 44 44 35 45 45 36 46 46 27 47 47 28 48 48 35 49 49 36 50 50 33 51 51 34 52 52 120.1173 119.833 120.0496 120.1169 119.8389 120.0441 118.858 120.2226 120.9194 118.8576 120.2222 120.9203 121.0259 119.2648 119.7093 121.0243 119.2604 119.7153 120.5393 119.7462 119.7146 120.5363 119.7553 119.7084 119.938 117.0496 123.0124 119.9364 117.0451 123.0186 120.2448 119.1767 120.5784 120.2386 119.1738 120.5876 120.2301 119.6047 120.1652 120.2349 119.6026 120.1624 119.2223 123.9098 116.8679 119.2276 123.9029 116.8696 119.7068 120.0424 120.2508 119.6997 120.0439 120.2565 121.0025 119.5034 119.4941 121.0056 119.5024 119.492 122.2338 121.5345 116.2317 122.2439 121.5371 116.2191 120.0303 120.1475 119.8222 120.0409 120.1334 119.8257 120.4768 120.9057 118.6175 120.4792 120.9085 118.6123 120.5305 120.7919 118.6776 120.5352 120.7883 118.6764 122.3837 121.3498 116.2665 122.3794 121.355 116.2656 120.5055 120.8266 118.668 120.4978 120.8339 118.6683 120.0946 121.0016 118.9038 120.1076 120.9877 118.9047 119.928 119.9619 120.1101 119.9225 119.9633 120.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 7 7 3 3 7 7 3 3 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 9 9 1 1 6 6 2 2 10 10 2 2 5 5 1 1 4 4 2 2 3 3 1 1 17 17 1 1 11 11 2 2 18 18 2 2 12 12 3 3 21 21 3 3 15 15 4 4 22 22 4 4 16 16 7 7 23 23 7 7 15 15 8 8 24 24 8 8 16 16 5 5 25 25 5 5 19 19 6 6 26 26 6 6 20 20 9 9 11 11 10 10 12 12 7 7 27 27 7 7 19 19 8 8 28 28 8 8 20 20 9 9 39 39 10 10 40 40 11 11 33 33 11 11 31 31 12 12 34 34 12 12 32 32 17 17 43 43 18 18 44 44 15 15 45 45 16 16 46 46 23 23 49 49 24 24 50 50 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 19 19 19 19 25 25 25 25 20 20 20 20 26 26 26 26 29 29 29 29 30 30 30 30 19 19 19 19 27 27 27 27 20 20 20 20 28 28 28 28 26 26 26 26 25 25 25 25 31 31 31 31 33 33 33 33 32 32 32 32 34 34 34 34 31 31 31 31 32 32 32 32 35 35 35 35 36 36 36 36 35 35 35 35 36 36 36 36 6 9 6 9 4 13 4 13 11 17 11 17 5 10 5 10 3 14 3 14 12 18 12 18 2 14 2 14 15 21 15 21 1 13 1 13 16 22 16 22 19 25 19 25 20 26 20 26 15 23 15 23 19 27 19 27 16 24 16 24 20 28 20 28 11 29 11 29 26 39 26 39 12 30 12 30 25 40 25 40 9 29 9 29 31 33 31 33 10 30 10 30 32 34 32 34 17 37 17 37 22 41 22 41 18 38 18 38 21 42 21 42 35 45 35 45 36 46 36 46 13 37 13 37 31 43 31 43 14 38 14 38 32 44 32 44 14 42 14 42 13 41 13 41 27 47 27 47 35 49 35 49 28 48 28 48 36 50 36 50 23 47 23 47 24 48 24 48 33 51 33 51 34 52 34 52 29 51 29 51 30 52 30 52 0.0046 179.9953 179.9953 -0.014 0.0 179.9953 -179.9906 0.0047 0.0 -179.9953 179.9907 -0.0046 -0.0047 179.9953 179.9907 -0.0093 0.0095 179.9954 -179.9858 0.0001 0.0 -179.9953 179.9954 0.0 -0.0094 -179.9952 180.0 0.0141 0.0139 -179.9997 -179.9956 -0.0092 0.0 -179.9953 180.0 0.0047 0.0092 180.0 -179.9908 0.0 -0.0001 179.9905 179.9953 -0.0141 -0.0002 179.9999 179.9859 -0.014 0.0141 -179.9953 -179.9905 0.0 0.0 179.9952 -179.9954 -0.0002 0.0095 -179.9907 -179.9952 0.0046 0.0 179.9857 -179.9954 -0.0097 0.0002 179.9913 -179.9854 0.0057 0.0045 179.9983 179.9905 -0.0157 0.0002 179.9959 -179.99 0.0057 0.0049 180.0 179.9953 -0.0095 -0.0141 179.9942 179.9955 0.0038 0.005 179.9906 179.9955 -0.0189 -0.0095 179.9945 179.9907 -0.0053 0.0052 -179.9951 -179.995 0.0047 -0.0046 179.9954 -179.9952 0.0048 0.019 -179.9956 -179.9904 -0.005 0.0002 -179.9925 -179.9999 0.0074 0.0094 -179.9955 -179.9905 0.0046 -179.9803 0.0017 0.011 179.993 -179.9997 0.0079 -0.0039 -179.9963 0.0047 -179.9953 -179.9905 0.0095 -0.0047 -179.9926 179.9905 0.0025 -0.0001 179.9926 -179.9858 0.0069 0.0049 -179.9928 179.9905 -0.0072 -0.0048 180.0 -179.9989 0.0059 -0.0146 179.9996 179.9901 0.0043 -0.01 -179.9982 -179.9956 0.0162 0.0194 -179.9959 -179.995 -0.0103 -0.0101 -179.9996 179.9902 0.0007 0.0053 179.9997 -179.995 -0.0006 0.0098 179.9983 179.998 -0.0135 0.0051 179.9947 -179.9972 -0.0075 -0.0107 179.9912 -179.9936 0.0083 0.0139 179.9982 -179.9933 -0.0091 -0.0049 179.9932 -179.9899 0.0082 -0.0144 -179.9986 179.991 0.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 30876 NPrTT= 162400 LenC2= 25323 LenP2D= 78621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 392 RedAO= T EigKep= 1.05D-05 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01756 0.01796 0.01800 0.01804 0.01819 0.01820 0.01864 0.01864 0.01868 0.01869 0.01884 0.01886 0.01896 0.01904 0.01920 0.01926 0.01939 0.01970 0.01979 0.02004 0.02005 0.02009 0.02011 0.02019 0.02023 0.02042 0.02043 0.02056 0.02057 0.02096 0.02096 0.02127 0.02127 0.02131 0.02133 0.02146 0.02146 0.02153 0.02153 0.02179 0.02180 0.02187 0.02187 0.02192 0.02192 0.02194 0.02194 0.02232 0.02232 0.14241 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16061 0.22140 0.22143 0.22477 0.22552 0.22559 0.22603 0.23498 0.23598 0.23619 0.23631 0.24333 0.24523 0.24595 0.24695 0.24947 0.24953 0.24981 0.25000 0.25000 0.25000 0.25000 0.25001 0.25120 0.31476 0.31822 0.32476 0.33416 0.33865 0.34763 0.34793 0.34931 0.35019 0.35024 0.35030 0.35031 0.35031 0.35073 0.35087 0.35188 0.35198 0.35202 0.35227 0.35270 0.35293 0.36619 0.37040 0.37251 0.38591 0.39071 0.39491 0.40102 0.40287 0.40504 0.41138 0.41307 0.41830 0.41875 0.41953 0.42054 0.42166 0.42331 0.42765 0.42919 0.43582 0.43699 0.44180 0.44758 0.44806 0.44943 0.45106 0.45115 0.45293 0.45308 0.45516 0.45577 0.45677 0.45743 0.45817 0.45957 0.46597 0.46623 0.46700 0.47365 0.47417 0.54440 RFO step: Lambda=-9.14059935D-05 EMin= 1.75625931D-02 1 2 3 0.00141642 0.00000339 0.00000000 0.00000330 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 2.73872 2.71404 2.71155 2.73869 2.71407 2.71153 2.72687 2.71058 2.72688 2.71060 2.73227 2.73226 2.72091 2.74036 2.72093 2.74037 2.76218 2.71614 2.76217 2.71612 2.72826 2.73389 2.72825 2.73388 2.68281 2.71210 2.68281 2.71210 2.69239 2.69239 2.66526 2.73237 2.66527 2.73233 2.07279 2.07279 2.62419 2.06594 2.62419 2.06595 2.73399 2.68020 2.73395 2.68023 2.07112 2.07112 2.60979 2.07124 2.60979 2.07124 2.66197 2.06599 2.66198 2.06600 2.07163 2.07163 2.66564 2.07199 2.66562 2.07199 2.07016 2.07016 2.09608 2.08963 2.09748 2.09607 2.08965 2.09746 2.07742 2.10268 2.10308 2.07742 2.10267 2.10309 2.10969 2.08325 2.09025 2.10969 2.08324 2.09025 2.09932 2.08979 2.09408 2.09931 2.08982 2.09406 2.09085 2.06304 2.12929 2.09084 2.06304 2.12930 2.10284 2.08472 2.09563 2.10283 2.08472 2.09564 2.08978 2.06947 2.12394 2.08979 2.06947 2.12392 2.08105 2.13916 2.06297 2.08107 2.13915 2.06297 2.08392 2.07797 2.12129 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0.00001 0.00000 -0.00003 -0.00005 0.00003 0.00001 0.00007 0.00005 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00001 -0.00005 0.00003 0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00005 -0.00002 0.00001 -0.00005 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00005 -0.00004 0.00001 -0.00008 -0.00004 0.00000 -0.00007 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00005 0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00008 -0.00001 -0.00006 0.00000 -0.00003 -0.00004 0.00004 0.00003 0.00003 0.00003 -0.00004 -0.00004 0.00002 0.00003 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00006 0.00007 0.00007 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00002 -0.00004 0.00003 2.74071 2.71280 2.70952 2.74070 2.71280 2.70952 2.72668 2.70696 2.72668 2.70696 2.73225 2.73225 2.72061 2.74064 2.72062 2.74065 2.76345 2.71821 2.76346 2.71820 2.72753 2.73258 2.72753 2.73257 2.68193 2.71443 2.68193 2.71444 2.69210 2.69210 2.66289 2.73633 2.66290 2.73632 2.07275 2.07275 2.62150 2.06559 2.62150 2.06559 2.73836 2.67883 2.73835 2.67883 2.07118 2.07118 2.60641 2.07135 2.60641 2.07135 2.66084 2.06555 2.66084 2.06555 2.07170 2.07170 2.66533 2.07151 2.66532 2.07151 2.06996 2.06996 2.09640 2.08851 2.09827 2.09640 2.08852 2.09827 2.07609 2.10359 2.10350 2.07609 2.10359 2.10350 2.11069 2.08271 2.08978 2.11069 2.08271 2.08978 2.09972 2.08903 2.09443 2.09972 2.08904 2.09443 2.09110 2.06407 2.12801 2.09110 2.06407 2.12802 2.10349 2.08531 2.09438 2.10349 2.08532 2.09438 2.08986 2.06926 2.12406 2.08986 2.06926 2.12406 2.07995 2.13949 2.06374 2.07996 2.13949 2.06374 2.08457 2.07726 2.12136 2.08457 2.07726 2.12136 2.12192 2.07830 2.08297 2.12192 2.07829 2.08297 2.12526 2.08833 2.06959 2.12527 2.08833 2.06959 2.08154 2.08669 2.11495 2.08154 2.08669 2.11495 2.11449 2.07179 2.09691 2.11449 2.07178 2.09691 2.11160 2.06677 2.10481 2.11160 2.06678 2.10480 2.11864 2.09828 2.06627 2.11864 2.09828 2.06627 2.11622 2.06325 2.10371 2.11622 2.06326 2.10370 2.09886 2.08241 2.10191 2.09886 2.08241 2.10192 2.10405 2.08659 2.09254 2.10405 2.08658 2.09255 0.00003 3.14159 3.14159 -0.00004 -0.00003 3.14158 -3.14158 0.00002 0.00003 -3.14157 3.14159 -0.00002 -0.00002 3.14158 3.14158 0.00000 0.00003 -3.14159 -3.14157 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00003 3.14158 -3.14159 0.00003 0.00004 -3.14157 3.14159 -0.00002 0.00002 -3.14158 -3.14158 0.00000 0.00000 3.14158 -3.14158 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00000 3.14159 3.14157 -0.00002 -0.00001 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00002 3.14157 -3.14159 -0.00001 0.00001 -3.14159 3.14158 -0.00002 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14158 3.14158 -0.00001 0.00000 -3.14158 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 -3.14158 0.00000 0.00000 3.14158 3.14159 0.00001 -0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00001 -3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14158 -3.14159 -0.00001 0.00000 -3.14158 3.14158 0.00001 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14158 3.14159 0.00001 -0.00001 -3.14159 3.14159 0.00001 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14158 -3.14159 0.00000 0.00001 -3.14158 3.14159 -0.00001 -0.00001 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001449 0.000322 0.009026 0.001417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.135414e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 36 3 5 7 4 6 8 6 9 5 10 13 14 11 17 12 18 15 21 16 22 15 23 16 24 19 25 20 26 29 30 19 27 20 28 37 38 26 39 25 40 31 33 32 34 41 42 31 43 32 44 35 45 36 46 47 48 35 49 36 50 51 52 1.4493 1.4362 1.4349 1.4493 1.4362 1.4349 1.443 1.4344 1.443 1.4344 1.4459 1.4458 1.4398 1.4501 1.4399 1.4501 1.4617 1.4373 1.4617 1.4373 1.4437 1.4467 1.4437 1.4467 1.4197 1.4352 1.4197 1.4352 1.4248 1.4248 1.4104 1.4459 1.4104 1.4459 1.0969 1.0969 1.3887 1.0932 1.3887 1.0933 1.4468 1.4183 1.4467 1.4183 1.096 1.096 1.381 1.0961 1.381 1.0961 1.4087 1.0933 1.4087 1.0933 1.0963 1.0963 1.4106 1.0964 1.4106 1.0965 1.0955 1.0955 -DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = 0.0012|-DE/DX = -0.0011|-DE/DX = 0.0012|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = 0.0014|-DE/DX = -0.0008|-DE/DX = 0.0014|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 5 4 4 6 1 1 6 2 2 5 1 1 4 2 2 3 1 1 11 2 2 12 3 3 15 4 4 16 7 7 15 8 8 16 5 5 19 6 6 20 9 9 11 10 10 12 7 7 19 8 8 20 13 13 17 14 14 18 9 9 26 10 10 25 11 11 31 12 12 32 13 13 22 14 14 21 17 17 31 18 18 32 15 15 35 16 16 36 23 23 27 24 24 28 23 23 35 24 24 36 29 29 33 30 30 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 5 7 7 6 8 8 6 9 9 5 10 10 4 13 13 3 14 14 11 17 17 12 18 18 15 21 21 16 22 22 15 23 23 16 24 24 19 25 25 20 26 26 11 29 29 12 30 30 19 27 27 20 28 28 17 37 37 18 38 38 26 39 39 25 40 40 31 33 33 32 34 34 22 41 41 21 42 42 31 43 43 32 44 44 35 45 45 36 46 46 27 47 47 28 48 48 35 49 49 36 50 50 33 51 51 34 52 52 120.0964 119.727 120.1766 120.0962 119.7281 120.1757 119.0274 120.4748 120.4979 119.0277 120.4744 120.498 120.8762 119.3615 119.7623 120.8761 119.3611 119.7627 120.2819 119.736 119.982 120.2816 119.7376 119.9808 119.7968 118.2038 121.9995 119.7965 118.2037 121.9998 120.4839 119.4456 120.0705 120.4831 119.4455 120.0713 119.7354 118.5721 121.6926 119.7361 118.5721 121.6918 119.2356 122.5648 118.1996 119.2363 122.5641 118.1996 119.4001 119.0591 121.5409 119.3989 119.0594 121.5417 121.5905 119.107 119.3026 121.5905 119.1063 119.3032 121.8169 119.8038 118.3793 121.8173 119.8041 118.3787 119.2894 119.493 121.2176 119.2902 119.4919 121.2179 121.1466 118.9507 119.9026 121.1466 118.951 119.9024 120.9794 118.7187 120.3019 120.98 118.7192 120.3008 121.4012 120.2448 118.3539 121.4009 120.2453 118.3538 121.2444 118.5028 120.2527 121.2441 118.5047 120.2512 120.2656 119.3649 120.3695 120.2661 119.3637 120.3702 120.5701 119.5122 119.9176 120.5702 119.5118 119.918 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 5 5 7 7 3 3 7 7 3 3 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 9 9 1 1 6 6 2 2 10 10 2 2 5 5 1 1 4 4 2 2 3 3 1 1 17 17 1 1 11 11 2 2 18 18 2 2 12 12 3 3 21 21 3 3 15 15 4 4 22 22 4 4 16 16 7 7 23 23 7 7 15 15 8 8 24 24 8 8 16 16 5 5 25 25 5 5 19 19 6 6 26 26 6 6 20 20 9 9 11 11 10 10 12 12 7 7 27 27 7 7 19 19 8 8 28 28 8 8 20 20 9 9 39 39 10 10 40 40 11 11 33 33 11 11 31 31 12 12 34 34 12 12 32 32 17 17 43 43 18 18 44 44 15 15 45 45 16 16 46 46 23 23 49 49 24 24 50 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 5 5 5 5 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 19 19 19 19 25 25 25 25 20 20 20 20 26 26 26 26 29 29 29 29 30 30 30 30 19 19 19 19 27 27 27 27 20 20 20 20 28 28 28 28 26 26 26 26 25 25 25 25 31 31 31 31 33 33 33 33 32 32 32 32 34 34 34 34 31 31 31 31 32 32 32 32 35 35 35 35 36 36 36 36 35 35 35 35 36 36 36 6 9 6 9 4 13 4 13 11 17 11 17 5 10 5 10 3 14 3 14 12 18 12 18 2 14 2 14 15 21 15 21 1 13 1 13 16 22 16 22 19 25 19 25 20 26 20 26 15 23 15 23 19 27 19 27 16 24 16 24 20 28 20 28 11 29 11 29 26 39 26 39 12 30 12 30 25 40 25 40 9 29 9 29 31 33 31 33 10 30 10 30 32 34 32 34 17 37 17 37 22 41 22 41 18 38 18 38 21 42 21 42 35 45 35 45 36 46 36 46 13 37 13 37 31 43 31 43 14 38 14 38 32 44 32 44 14 42 14 42 13 41 13 41 27 47 27 47 35 49 35 49 28 48 28 48 36 50 36 50 23 47 23 47 24 48 24 48 33 51 33 51 34 52 34 52 29 51 29 51 30 52 30 -0.0049 179.9989 179.9987 0.0025 0.0033 180.004 -180.0003 0.0004 -0.0017 -180.0021 180.0019 0.0015 -0.0011 179.9983 179.9997 -0.0009 -0.0005 -179.9972 -180.0013 0.002 0.0006 179.9998 -179.9986 0.0006 0.0035 180.0002 -180.0003 -0.0036 -0.0014 -179.9984 180.0024 0.0055 -0.0003 -180.0009 -179.9997 -0.0004 -0.0001 180.0022 -180.0007 0.0016 -0.002 180.0 179.9987 0.0007 -0.0031 179.9972 180.0002 0.0005 -0.0002 180.0008 -179.9998 0.0012 -0.0018 -180.0004 179.9978 -0.0008 0.0007 -180.0004 -179.9985 0.0005 -0.0021 180.0005 179.9971 -0.0004 -0.0005 180.0016 -180.0036 -0.0016 -0.0044 -180.004 179.9987 -0.0009 0.0014 180.0025 -180.001 0.0001 -0.0033 -180.0027 179.999 -0.0003 0.0013 -180.0006 180.0003 -0.0017 -0.0016 180.0019 -180.0006 0.0029 -0.0017 -180.0028 179.9994 -0.0017 0.0001 180.0012 -180.0009 0.0001 0.0017 -179.9996 179.9996 -0.0017 -0.0023 -179.9989 -180.0003 0.0032 0.0016 -180.0 180.0013 -0.0003 0.0007 -179.9985 -179.999 0.0018 -180.0026 0.002 -0.0005 180.004 180.0023 0.0005 0.0034 -179.9983 0.0002 180.0015 -180.0013 0.0001 0.0009 -180.0011 180.0023 0.0003 0.001 -179.9974 -180.0016 0.0 -0.0003 -180.0003 -179.9977 0.0023 0.0013 180.0004 -179.9991 0.0 0.0037 180.0002 180.0031 -0.0004 0.0017 180.0016 -180.0019 -0.002 -0.002 -180.0009 180.0016 0.0027 -0.0007 179.9981 179.9982 -0.003 -0.0001 -179.9997 -179.9991 0.0014 -0.0013 -180.0013 180.0007 0.0007 0.0009 -179.998 180.0009 0.0021 0.0015 180.0008 -180.0029 -0.0037 -0.0035 -180.0003 -180.0018 0.0014 -0.0003 -179.9995 179.9987 -0.0006 0.0018 179.9986 180.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.38519999999966 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22.82692 22.83181 22.84821 22.85356 22.86607 22.87189 22.88961 22.91439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 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H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.0001 0.0002 -0.0010 0.0010 -169.4119 -171.6787 -214.1432 -0.0933 -0.0002 0.0009 15.6660 13.3993 -29.0653 -0.0933 -0.0002 0.0009 -0.0161 0.0150 0.0120 0.0036 0.0025 -0.0618 -0.0003 0.0014 -0.0026 0.0151 -13590.0054 -4987.9989 -238.4672 6.3524 0.0251 -17.4030 0.0045 0.0071 -0.0113 -3128.7782 -2937.8737 -1099.2999 0.0309 -0.0034 -10.4834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.38519999999966 AuxInfo=1/0/N:35,36,33,34,29,30,31,32,27,28,26,25,21,22,19,20,23,24,17,18,14,13,15,16,9,10,11,12,7,8,6,5,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:52C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s7;s8;s5;s6;s9s11;s10s12;s7;s8;s13s17;s14s18;s9;s10;s11;s12;s13s22;s14s21;s17;s18;s15;s16;s23s27;s24s28;s23;s24;s29s33;s30s34;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2403192 0.0852019 0.0629012 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 369 370 371 372 372 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 30876 NPrTT= 162400 LenC2= 25147 LenP2D= 77811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 392 RedAO= T EigKep= 1.44D-05 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 368 369 371 371 371 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1379.36984289517 -1379.36894169186 0.000901203303 -1379.49663541236 -0.127693720498 -1379.55833202418 -0.061696611818 -1379.70429388511 -0.145961860930 -1379.72129262809 -0.016998742978 -1379.72409960547 -0.002806977387 -1379.72415524889 -0.000055643420 -1379.72418394548 -0.000028696582 -1379.72418449298 -0.000000547505 -1379.72418475727 -0.000000264285 -1379.72418478636 -0.000000029094 -1379.72418478872 -0.000000002356 -1379.72418478914 -0.000000000423 -1379.72418478918 -0.000000000045 -1379.72418478901 0.000000000170 -1379.72418478896 0.000000000055 -1379.72418479 17 1.375257105226e+03 -1.003073708539e+04 3.862493527900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 484350 IEndB= 484350 NGot= 939524096 MDV= 939210443 LenX= 939210443 LenY= 939056338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.39137740e-05 5.98225370e-05 -3.93344010e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000081132 0.014096214 -0.000024166 -0.000164952 -0.014217018 0.000008650 -0.001714405 -0.013032518 0.000044634 0.001718614 0.013165725 0.000006298 0.001227507 -0.011095705 -0.000000543 -0.001099249 0.011204993 -0.000028645 0.002803256 -0.008447420 0.000000936 -0.002620896 0.008564179 0.000003746 0.007137265 0.000604229 -0.000023707 -0.007289564 -0.000717120 -0.000015595 0.002975499 0.002708541 0.000025786 -0.003174114 -0.002815933 0.000005645 -0.017087648 0.006483618 0.000026004 0.017124935 -0.006496380 0.000012028 -0.013695240 -0.009061498 -0.000004893 0.013755786 0.009043264 -0.000005190 0.018338544 0.014794614 -0.000000163 -0.018399113 -0.014695585 -0.000013091 -0.006518568 0.005406265 0.000000733 0.006503444 -0.005519987 0.000002040 0.007017058 -0.022108615 0.000019427 -0.006965449 0.022178674 0.000019489 -0.005732050 -0.015558897 -0.000031715 0.005753572 0.015769165 -0.000003920 0.035544089 0.013594323 -0.000024084 -0.035665386 -0.013657359 -0.000006944 -0.043709627 0.001085827 -0.000022761 0.043947443 -0.001092113 -0.000012323 0.005429684 -0.013465925 -0.000016278 -0.005325602 0.013373009 0.000019784 0.007505701 0.044286670 0.000022047 -0.007696374 -0.044509951 0.000010832 -0.014603930 0.000357165 0.000019749 0.014656535 -0.000407750 0.000007950 -0.001113140 -0.009996671 0.000004946 0.001023821 0.010003706 -0.000022183 -0.000698937 0.003903470 -0.000001896 0.000681408 -0.003841173 0.000003020 -0.006701722 -0.000617196 -0.000003001 0.006716369 0.000610110 0.000000535 -0.003402357 0.004122022 0.000002004 0.003407702 -0.004122770 -0.000000263 0.002112680 0.005524064 0.000005509 -0.002115086 -0.005457582 0.000001490 0.004765645 -0.004891296 0.000008878 -0.004777191 0.004956220 -0.000000653 -0.005772990 -0.001464183 -0.000007651 0.005826849 0.001438994 -0.000006442 -0.003998205 0.005441038 -0.000007583 0.003987609 -0.005421756 -0.000002247 -0.004006675 -0.004609754 -0.000001148 0.004006318 0.004606057 0.000004929 0.044509951 0.010692737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1379.75467819816 -1379.75658368457 -0.001905486409 -1379.75750114600 -0.000917461426 -1379.74961043387 0.007890712131 -1379.75224310368 -0.002632669808 -1379.75257421339 -0.000331109712 -1379.75523330640 -0.002659093015 -1379.75530205771 -0.000068751307 -1379.75530405936 -0.000002001651 -1379.75530420929 -0.000000149928 -1379.75530423453 -0.000000025246 -1379.75530423566 -0.000000001122 -1379.75530423625 -0.000000000593 -1379.75530423642 -0.000000000167 -1379.75530423649 -0.000000000077 -1379.75530423650 -0.000000000007 -1379.75530424 16 1.372677403631e+03 -9.919760652546e+03 3.808469570120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 484350 IEndB= 484350 NGot= 939524096 MDV= 939210443 LenX= 939210443 LenY= 939056338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.923692 -9.923684 -9.923499 -9.923497 -9.922981 -9.922979 -9.922610 -9.922578 -9.921942 -9.921935 -9.921626 -9.921618 -9.921473 -9.921473 -9.921281 -9.921278 -9.920822 -9.920820 -9.920633 -9.920628 -9.911046 -9.911042 -9.911020 -9.911017 -9.910578 -9.910575 -9.910457 -9.910455 -9.910111 -9.910110 -9.909502 -9.909500 -9.909443 -9.909438 -9.909059 -9.909057 -0.831300 -0.814122 -0.796970 -0.792808 -0.770424 -0.763048 -0.746546 -0.744917 -0.723614 -0.714045 -0.707526 -0.687804 -0.681762 -0.679086 -0.674681 -0.653912 -0.649070 -0.634083 -0.591538 -0.585837 -0.585224 -0.581306 -0.575799 -0.560162 -0.554483 -0.532564 -0.521387 -0.514829 -0.496503 -0.486480 -0.486293 -0.479108 -0.464824 -0.450683 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0.799511 0.800458 0.807021 0.812637 0.825384 0.827640 0.862612 0.874157 0.884440 0.886286 0.905129 0.942572 0.945205 0.945535 0.951150 0.958400 0.964609 0.974009 0.980668 0.985330 0.989683 0.995742 1.002162 1.005178 1.010417 1.011854 1.023157 1.036027 1.043568 1.048051 1.068228 1.075343 1.085801 1.096843 1.112481 1.125649 1.134307 1.148521 1.159828 1.163703 1.178858 1.186681 1.204134 1.204704 1.218866 1.227640 1.233943 1.246081 1.261178 1.264569 1.273868 1.281581 1.294675 1.309462 1.314016 1.320126 1.322572 1.344348 1.353663 1.362281 1.380397 1.397991 1.402197 1.405064 1.416816 1.443083 1.469527 1.477878 1.520722 1.520795 22.212979 22.419136 22.475325 22.479395 22.506162 22.510740 22.542724 22.546119 22.571433 22.572877 22.597984 22.610919 22.623525 22.649274 22.651880 22.667951 22.673731 22.674078 22.710795 22.715228 22.743498 22.755010 22.758742 22.760744 22.771335 22.772328 22.778995 22.789440 22.796712 22.798573 22.813056 22.817970 22.834544 22.838305 22.845598 22.868134 15.952819 15.953720 15.952029 15.952238 15.952481 15.951079 15.950837 15.951593 15.951603 15.951411 15.951504 15.952329 15.951475 15.951478 15.952122 15.952509 15.952953 15.953205 15.951913 15.952471 15.953073 15.953366 15.954681 15.954995 15.952686 15.953025 15.953917 15.953935 15.953555 15.953564 15.953988 15.954094 15.952057 15.952660 15.953663 15.953876 1.457917 1.468343 1.485700 1.487202 1.509343 1.516046 1.531956 1.540104 1.558070 1.569951 1.585584 1.630225 1.646248 1.664450 1.687763 1.685587 1.708274 1.657631 1.434693 1.654691 1.456496 1.543892 1.410837 1.509255 1.594521 1.503551 1.633017 1.521592 1.474644 1.208251 1.158394 1.516661 1.392914 1.481863 1.362102 1.304139 1.271664 1.287062 1.419894 1.378198 1.504063 1.418322 1.320324 0.865956 1.441794 1.449231 1.363841 1.509853 1.391214 0.898385 1.464561 1.378441 1.500347 0.932225 1.437437 1.464026 0.942636 1.372331 1.465843 1.444454 0.983886 1.580108 1.491547 1.007035 1.577424 1.040371 1.034287 1.561227 1.711948 1.644679 1.093953 1.107603 1.131763 1.172513 1.186936 1.211687 1.213165 1.245907 1.272378 1.297370 1.412222 1.437604 1.416573 1.415406 1.476939 1.464970 1.463738 1.536376 1.511159 1.571193 1.550713 1.641716 1.683483 1.751172 1.215766 1.245378 1.140150 1.155355 1.189569 1.196468 1.180651 1.204490 1.849642 1.224560 1.769146 1.174791 1.129261 1.387817 1.195203 1.421085 1.135780 2.025142 1.481642 1.302769 1.312770 1.265487 1.137651 1.593065 1.695742 1.177797 1.218923 1.363691 2.099333 1.341993 1.335950 1.275275 1.416199 1.224146 1.461470 1.387733 1.684032 1.262864 1.498330 1.605602 1.739086 1.681436 1.290739 1.836878 1.370496 1.624865 1.239772 1.311408 1.299728 1.668873 1.386334 1.665300 1.601777 1.844400 1.416432 1.396046 1.851575 1.333751 1.803108 1.967058 1.679666 1.477254 1.418478 1.881689 1.943389 1.430481 1.836069 1.680128 1.854473 2.040519 1.745326 1.406705 1.899268 1.524720 1.730158 2.068568 1.876655 1.942031 1.394484 1.429198 2.288607 1.540222 2.191131 1.517790 1.724269 1.634018 2.358957 2.044694 2.399037 1.922344 1.510581 2.461361 1.805780 1.427083 2.194923 2.163422 1.482346 2.463567 1.494310 2.445754 2.200386 1.486430 2.068626 1.486096 2.441089 1.524324 2.729585 2.026025 2.047776 1.524974 2.304558 2.435680 2.585973 1.549228 1.530477 1.535553 2.445523 2.130451 2.879923 1.546011 2.761245 2.513775 2.462676 1.573910 1.577524 2.134017 2.282645 1.578278 2.015162 1.598377 1.988372 2.792795 2.870517 3.166071 2.937871 2.083035 2.570412 1.620435 2.883238 2.844930 2.708148 3.058378 1.630344 3.011254 2.383009 2.772206 3.050143 3.154911 2.606634 3.408731 3.352595 1.662324 2.267116 2.322539 2.188568 2.353245 2.138621 1.677211 2.014429 2.133435 2.225096 2.144478 2.309552 2.171465 2.293808 2.431544 2.429049 2.394136 2.415022 2.764651 2.889469 2.982008 2.941247 2.873104 2.851450 2.727523 2.854372 2.798385 2.740420 2.790806 2.672939 2.734764 2.693666 2.928299 2.884411 2.436917 3.002311 2.912916 2.925563 2.818974 2.813898 2.832002 2.912442 3.009463 2.656644 2.821388 2.897023 3.013983 2.780918 2.767753 3.047149 2.906619 3.019763 3.021665 3.041669 3.136129 3.224854 3.222887 3.095562 3.179674 3.070065 3.136182 3.111798 3.175081 3.140939 3.232328 2.885633 3.007610 3.016531 2.951725 2.896885 2.895527 2.874065 2.935202 2.891032 2.923575 57.415126 57.410797 57.409323 57.409979 57.406607 57.407458 57.408721 57.404934 57.414606 57.409304 57.410805 57.407646 57.407322 57.409148 57.412724 57.413792 57.413104 57.412315 57.411257 57.416738 57.406903 57.400574 57.403565 57.396994 57.396300 57.397833 57.393336 57.399184 57.389254 57.397472 57.393082 57.388148 57.399722 57.392370 57.389633 57.382450 1.372677403631D+03 PT6459.500S 2017-07-11T00:01:34.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.17420 0.81354 0.74915 0.41938 0.93675 0.93896 0.78588 -0.07522 -0.01549 0.21373 1.17420 0.81354 0.74915 0.41937 0.93674 0.93898 0.78588 -0.07482 -0.01505 0.21374 1.17421 0.81356 0.74734 0.45108 0.93396 0.93761 0.78485 -0.07087 0.01274 0.21386 1.17421 0.81356 0.74733 0.45118 0.93391 0.93761 0.78483 -0.07100 0.01244 0.21387 1.17421 0.81357 0.74687 0.45629 0.93304 0.93565 0.79051 -0.03025 0.08324 0.21156 1.17421 0.81357 0.74688 0.45625 0.93305 0.93565 0.79051 -0.02971 0.08316 0.21155 1.17420 0.81356 0.74829 0.44326 0.93739 0.93571 0.78944 0.05898 0.06249 0.21474 1.17420 0.81356 0.74828 0.44342 0.93737 0.93567 0.78941 0.05896 0.06253 0.21475 1.17425 0.81368 0.75024 0.43305 0.92698 0.93320 0.78519 -0.24591 -0.14005 0.21252 1.17425 0.81368 0.75024 0.43303 0.92698 0.93320 0.78520 -0.24616 -0.14022 0.21251 1.17422 0.81357 0.74873 0.45270 0.93227 0.93553 0.78683 -0.03651 0.06875 0.21178 1.17422 0.81357 0.74872 0.45285 0.93225 0.93548 0.78680 -0.03646 0.06848 0.21178 1.17422 0.81364 0.75725 0.36367 0.95223 0.93942 0.77932 -0.08839 -0.46862 0.19590 1.17422 0.81364 0.75726 0.36353 0.95224 0.93946 0.77935 -0.08841 -0.46857 0.19588 1.17426 0.81367 0.75159 0.42030 0.92960 0.93154 0.78117 -0.18131 -0.32493 0.21342 1.17426 0.81367 0.75160 0.42022 0.92962 0.93154 0.78119 -0.18125 -0.32439 0.21342 1.17423 0.81366 0.75651 0.37250 0.94950 0.93762 0.77873 -0.07964 -0.46074 0.19737 1.17423 0.81366 0.75653 0.37227 0.94955 0.93763 0.77876 -0.07984 -0.46089 0.19736 1.17429 0.81377 0.74421 0.62357 0.93405 0.94276 0.76716 0.33738 0.22901 0.25573 1.17429 0.81377 0.74420 0.62365 0.93406 0.94273 0.76717 0.33742 0.22895 0.25571 1.17431 0.81390 0.74644 0.57107 0.94620 0.93394 0.75988 0.23192 0.06652 0.24552 1.17431 0.81390 0.74644 0.57103 0.94623 0.93397 0.75990 0.23193 0.06649 0.24551 1.17425 0.81373 0.75821 0.37174 0.93590 0.94450 0.78013 -0.34947 -0.13555 0.20028 1.17425 0.81373 0.75822 0.37159 0.93592 0.94455 0.78015 -0.34961 -0.13559 0.20027 1.17431 0.81386 0.74846 0.56689 0.93549 0.94721 0.76129 0.17789 0.19333 0.24828 1.17431 0.81386 0.74846 0.56696 0.93549 0.94722 0.76128 0.17783 0.19334 0.24828 1.17431 0.81389 0.74848 0.57292 0.93148 0.95097 0.76050 0.10404 0.21926 0.24917 1.17431 0.81389 0.74846 0.57306 0.93147 0.95091 0.76048 0.10397 0.21933 0.24919 1.17431 0.81395 0.74929 0.54908 0.92523 0.94840 0.76395 0.05973 0.22774 0.24719 1.17431 0.81395 0.74930 0.54909 0.92521 0.94844 0.76393 0.05981 0.22777 0.24721 1.17432 0.81390 0.74879 0.57487 0.94996 0.93060 0.75846 0.22110 0.09814 0.24748 1.17432 0.81390 0.74879 0.57490 0.94996 0.93062 0.75846 0.22117 0.09813 0.24749 1.17432 0.81393 0.75103 0.56265 0.94180 0.93762 0.76250 0.15570 0.13186 0.24685 1.17432 0.81393 0.75104 0.56264 0.94177 0.93762 0.76249 0.15570 0.13185 0.24686 1.17435 0.81403 0.75241 0.52373 0.93877 0.94012 0.75673 0.07800 0.05523 0.24211 1.17435 0.81403 0.75241 0.52376 0.93874 0.94011 0.75672 0.07803 0.05526 0.24211 0.51965 0.22834 0.51961 0.22844 0.52276 0.23556 0.52277 0.23559 0.52058 0.23046 0.52058 0.23045 0.52072 0.23083 0.52069 0.23092 0.52296 0.23622 0.52300 0.23610 0.51982 0.23714 0.51985 0.23704 0.52024 0.23244 0.52023 0.23250 0.52077 0.24298 0.52077 0.24297 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.059108 0.058263 0.001660 0.002054 -0.114685 -0.115118 -0.178072 -0.178148 0.356868 0.357300 -0.087874 -0.087703 0.581359 0.581397 0.490700 0.490121 0.560264 0.560743 -0.821913 -0.821932 -0.489696 -0.489690 0.506291 0.506519 -0.566997 -0.567030 -0.525030 -0.525060 -0.458869 -0.459015 -0.517638 -0.517748 -0.478253 -0.478207 -0.275463 -0.275530 0.252003 0.251952 0.241678 0.241647 0.248959 0.248970 0.248446 0.248397 0.240823 0.240897 0.243042 0.243104 0.247318 0.247268 0.236254 0.236262 0.00000 -9.92298 -9.92261 -9.92258 -9.92194 -9.92193 -9.92163 -9.92162 -9.92147 -9.92147 -9.92128 -9.92128 -9.92082 -9.92082 -9.92063 -9.92063 -9.91105 -9.91104 -9.91102 -9.91102 -9.91058 -9.91057 -9.91046 -9.91046 -9.91011 -9.91011 -9.90950 -9.90950 -9.90944 -9.90944 -9.90906 -9.90906 -0.83130 -0.81412 -0.79697 -0.79281 -0.77042 -0.76305 -0.74655 -0.74492 -0.72361 -0.71405 -0.70753 -0.68780 -0.68176 -0.67909 -0.67468 -0.65391 -0.64907 -0.63408 -0.59154 -0.58584 -0.58522 -0.58131 -0.57580 -0.56016 -0.55448 -0.53256 -0.52139 -0.51483 -0.49650 -0.48648 -0.48629 -0.47911 -0.46482 -0.45068 -0.45006 -0.44640 -0.42846 -0.42841 -0.42109 -0.41477 -0.40406 -0.40218 -0.39867 -0.38981 -0.38940 -0.38539 -0.37795 -0.37478 -0.37237 -0.36959 -0.36927 -0.36425 -0.35394 -0.35025 -0.34832 -0.34591 -0.34405 -0.34311 -0.32836 -0.32631 -0.32100 -0.32002 -0.31583 -0.31004 -0.30471 -0.29357 -0.29325 -0.29275 -0.27908 -0.27382 -0.26899 -0.25713 -0.25567 -0.23392 -0.23059 -0.22818 -0.22555 -0.19696 -0.19411 -0.16833 -0.10456 -0.07923 -0.07685 -0.05367 -0.04809 -0.04272 -0.04050 -0.01448 -0.01150 0.00413 0.03143 0.03852 0.06073 0.07916 0.08722 0.08764 0.09795 0.10131 0.10544 0.10634 0.11317 0.11520 0.11704 0.12034 0.12160 0.12356 0.12854 0.13387 0.14564 0.15823 0.15917 0.16502 0.16628 0.17670 0.17713 0.18503 0.18803 0.19053 0.19163 0.19953 0.20019 0.20305 0.20365 0.20446 0.21447 0.21614 0.22168 0.22628 0.22639 0.23551 0.23923 0.24588 0.24965 0.25289 0.25526 0.25633 0.25776 0.26264 0.26513 0.26562 0.26810 0.27482 0.27674 0.28026 0.28145 0.28534 0.28917 0.29454 0.29662 0.29706 0.30271 0.30379 0.30737 0.31265 0.31996 0.32210 0.32533 0.32740 0.32816 0.32940 0.33310 0.33702 0.33713 0.34876 0.34936 0.35052 0.35712 0.35725 0.35862 0.35875 0.36005 0.36144 0.36234 0.36748 0.36873 0.37445 0.37497 0.37651 0.37992 0.38501 0.38582 0.38866 0.38893 0.39544 0.39877 0.40182 0.40220 0.40549 0.40739 0.40846 0.42128 0.42338 0.42711 0.43334 0.43443 0.44064 0.44227 0.44949 0.45266 0.45857 0.45999 0.46901 0.47980 0.48460 0.49502 0.49878 0.50341 0.50659 0.51225 0.51535 0.51578 0.52733 0.53111 0.53210 0.53312 0.53652 0.54352 0.55563 0.55963 0.56308 0.57253 0.58283 0.58982 0.60027 0.60196 0.60622 0.61119 0.61538 0.61723 0.62240 0.62881 0.64111 0.64122 0.64299 0.65450 0.65630 0.65669 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0.05799 0.00564 0.22129 1.17431 0.81372 0.74709 0.48297 0.91454 0.92030 0.77762 -0.14519 -0.15290 0.21908 1.17431 0.81372 0.74709 0.48296 0.91454 0.92030 0.77762 -0.14519 -0.15290 0.21908 1.17429 0.81363 0.74537 0.50347 0.91894 0.91901 0.77956 -0.04419 0.01292 0.21761 1.17429 0.81363 0.74537 0.50348 0.91894 0.91901 0.77956 -0.04418 0.01295 0.21761 1.17431 0.81372 0.75226 0.43624 0.93290 0.91738 0.77088 -0.08678 -0.45836 0.20377 1.17431 0.81372 0.75226 0.43624 0.93290 0.91738 0.77088 -0.08678 -0.45836 0.20376 1.17432 0.81371 0.74934 0.45901 0.91878 0.91867 0.77432 -0.15413 -0.30981 0.21869 1.17432 0.81371 0.74934 0.45900 0.91878 0.91867 0.77433 -0.15413 -0.30976 0.21869 1.17432 0.81374 0.75161 0.44457 0.92914 0.91797 0.77042 -0.08458 -0.45280 0.20515 1.17432 0.81374 0.75161 0.44455 0.92914 0.91797 0.77043 -0.08460 -0.45280 0.20515 1.17432 0.81382 0.74334 0.62794 0.92166 0.93791 0.76565 0.34233 0.22658 0.26098 1.17432 0.81382 0.74334 0.62794 0.92166 0.93791 0.76565 0.34232 0.22658 0.26098 1.17433 0.81393 0.74670 0.57182 0.94374 0.92227 0.76025 0.19006 0.06886 0.24731 1.17433 0.81393 0.74670 0.57182 0.94374 0.92227 0.76025 0.19006 0.06886 0.24731 1.17433 0.81379 0.75391 0.44226 0.92074 0.92288 0.76947 -0.35016 -0.12497 0.20886 1.17433 0.81379 0.75392 0.44225 0.92074 0.92288 0.76947 -0.35017 -0.12499 0.20886 1.17435 0.81390 0.74802 0.58000 0.92529 0.93719 0.75821 0.18099 0.18292 0.25140 1.17435 0.81390 0.74802 0.58001 0.92529 0.93719 0.75821 0.18099 0.18291 0.25140 1.17436 0.81394 0.74897 0.57517 0.91533 0.94604 0.75861 0.10988 0.20497 0.25148 1.17436 0.81394 0.74897 0.57517 0.91533 0.94605 0.75861 0.10987 0.20498 0.25148 1.17434 0.81397 0.74879 0.56384 0.91886 0.94224 0.76222 0.05808 0.20795 0.25003 1.17434 0.81397 0.74879 0.56385 0.91886 0.94224 0.76222 0.05809 0.20795 0.25003 1.17437 0.81395 0.74921 0.57521 0.94641 0.91286 0.75697 0.20575 0.10024 0.25038 1.17437 0.81395 0.74921 0.57520 0.94641 0.91286 0.75698 0.20575 0.10024 0.25037 1.17437 0.81398 0.74995 0.58019 0.93329 0.92302 0.75876 0.15171 0.14092 0.25303 1.17437 0.81398 0.74995 0.58019 0.93328 0.92302 0.75876 0.15172 0.14091 0.25303 1.17439 0.81407 0.75189 0.54151 0.93134 0.92754 0.75237 0.07822 0.05436 0.24580 1.17439 0.81407 0.75189 0.54150 0.93134 0.92754 0.75237 0.07822 0.05436 0.24580 0.51591 0.23490 0.51591 0.23490 0.51953 0.24813 0.51953 0.24814 0.51656 0.23928 0.51656 0.23928 0.51640 0.24026 0.51640 0.24025 0.51982 0.24445 0.51982 0.24445 0.51574 0.24751 0.51574 0.24750 0.51580 0.24206 0.51580 0.24207 0.51625 0.25417 0.51625 0.25416 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.103601 0.103580 0.072752 0.072825 -0.152605 -0.152677 -0.143732 -0.143743 0.248454 0.248472 -0.040630 -0.040670 0.543685 0.543686 0.437101 0.437056 0.530463 0.530491 -0.814545 -0.814542 -0.439272 -0.439274 0.468893 0.468919 -0.552284 -0.552283 -0.498746 -0.498752 -0.440330 -0.440338 -0.485329 -0.485332 -0.479209 -0.479202 -0.271481 -0.271481 0.249192 0.249193 0.232339 0.232336 0.244162 0.244161 0.243345 0.243346 0.235732 0.235732 0.236752 0.236753 0.242136 0.242133 0.229582 0.229583 0.00000 3.83527284e-06 -1.10974926e-05 1.34103304e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0003 0.0003 -168.2446 -170.1747 -216.4666 0.0618 -0.0003 0.0005 16.7174 14.7873 -31.5046 0.0618 -0.0003 0.0005 0.0021 0.0019 0.0603 0.0020 -0.0012 0.0217 0.0019 0.0007 0.0236 0.0053 -13907.8942 -5169.8477 -243.6237 -0.0125 -0.0137 -9.3087 -0.0159 -0.0005 -0.0264 -3203.6158 -3041.7755 -1150.7522 0.0064 -0.0020 -6.7138 0 -1379.7553042 5.298E-9 8.494E-4 12.4289574,10.9939779,-23.4229353,0.0459517,-0.0002128,0.0003383 C01 [X(C36H16)] 0.0000038 -0.0000111 0.0001341 @ -0.000259469 0.001582772 0.000009895 0.000246103 -0.001598531 -0.000002250 -0.001211619 -0.001777184 -0.000014503 0.001210810 0.001787453 -0.000000202 -0.000252647 -0.000566617 -0.000001482 0.000263250 0.000575537 0.000008735 0.000366952 -0.000616405 -0.000002192 -0.000349701 0.000618007 -0.000001537 0.001414251 0.001686895 0.000007190 -0.001421262 -0.001693975 0.000005180 0.000034336 0.000238804 -0.000004534 -0.000045690 -0.000246154 0.000000069 -0.001061702 -0.000450937 -0.000006834 0.001063835 0.000447026 -0.000003745 -0.000767038 0.000160451 0.000001724 0.000772900 -0.000155862 0.000001542 0.002392015 0.000299105 0.000000679 -0.002409565 -0.000292734 0.000003825 -0.000507294 -0.000682437 0.000001546 0.000508775 0.000684680 0.000000846 0.001198744 -0.001324740 -0.000002946 -0.001200018 0.001333465 -0.000003449 0.000191616 -0.002525430 0.000006396 -0.000182603 0.002547096 0.000001362 0.002104626 0.000048901 0.000006324 -0.002106040 -0.000051650 0.000001613 -0.002918371 -0.000853196 0.000001997 0.002926736 0.000847571 -0.000001185 -0.000395176 0.000209288 0.000005136 0.000399511 -0.000209986 -0.000004812 0.001102827 0.002846711 -0.000002473 -0.001101507 -0.002858835 -0.000002083 0.000259896 0.000264289 -0.000003326 -0.000262318 -0.000279916 -0.000003032 0.000459983 -0.000087259 -0.000002147 -0.000465577 0.000095810 0.000005526 0.000084844 -0.000054605 -0.000000614 -0.000083488 0.000053730 -0.000000708 -0.000117570 0.000363202 -0.000000748 0.000115832 -0.000365263 -0.000001223 -0.000526229 -0.000145945 -0.000000858 0.000526647 0.000146845 -0.000000227 0.000643675 0.000083439 -0.000000581 -0.000644608 -0.000085137 -0.000000413 -0.000010626 0.000173814 -0.000002844 0.000010884 -0.000176373 -0.000000301 -0.000165227 -0.000616324 -0.000000261 0.000166266 0.000619013 0.000001610 0.000235833 -0.000020254 0.000000627 -0.000236568 0.000021791 0.000000078 0.000059116 0.000134909 0.000000522 -0.000058350 -0.000134852 -0.000000913 432.38519999999966 AuxInfo=1/0/N:35,36,33,34,29,30,31,32,27,28,26,25,21,22,19,20,23,24,17,18,14,13,15,16,9,10,11,12,7,8,6,5,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:52C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s7;s8;s5;s6;s9s11;s10s12;s7;s8;s13s17;s14s18;s9;s10;s11;s12;s13s22;s14s21;s17;s18;s15;s16;s23s27;s24s28;s23;s24;s29s33;s30s34;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000136004 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C36H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.38519999999966 0 1 AuxInfo=1/0/N:35,36,33,34,29,30,31,32,27,28,26,25,21,22,19,20,23,24,17,18,14,13,15,16,9,10,11,12,7,8,6,5,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:52C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s7;s8;s5;s6;s9s11;s10s12;s7;s8;s13s17;s14s18;s9;s10;s11;s12;s13s22;s14s21;s17;s18;s15;s16;s23s27;s24s28;s23;s24;s29s33;s30s34;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25197.inp" -scrdir="/scratch/" chk=000136004-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136004 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002927 0.000849 0.013207 0.003059 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.121529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3358.8583929173 392 928 392 116 116 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C36H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.38519999999966 AuxInfo=1/0/N:35,36,33,34,29,30,31,32,27,28,26,25,21,22,19,20,23,24,17,18,14,13,15,16,9,10,11,12,7,8,6,5,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3/rA:52C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;s1;s2;s3;s4;s7;s8;s5;s6;s9s11;s10s12;s7;s8;s13s17;s14s18;s9;s10;s11;s12;s13s22;s14s21;s17;s18;s15;s16;s23s27;s24s28;s23;s24;s29s33;s30s34;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2403192 0.0852019 0.0629012 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 30876 NPrTT= 162400 LenC2= 25147 LenP2D= 77811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 392 RedAO= T EigKep= 1.44D-05 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 368 369 371 371 371 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1379.44402762959 -1379.55627398053 -0.112246350938 -1379.71159007051 -0.155316089975 -1379.70670969493 0.004880375574 -1379.74876194882 -0.042052253882 -1379.75659987088 -0.007837922064 -1379.75738010810 -0.000780237219 -1379.75788529929 -0.000505191190 -1379.75550480560 0.002380493685 -1379.75666647063 -0.001161665026 -1379.75706986287 -0.000403392240 -1379.75770778489 -0.000637922017 -1379.75882514561 -0.001117360726 -1379.75700579991 0.001819345700 -1379.75685463646 0.000151163455 -1379.75199611171 0.004858524746 -1379.75358226536 -0.001586153643 -1379.75379327223 -0.000211006878 -1379.75527601354 -0.001482741309 -1379.75528969644 -0.000013682900 -1379.75528978469 -0.000000088246 -1379.75528983958 -0.000000054892 -1379.75528984272 -0.000000003134 -1379.75528984329 -0.000000000577 -1379.75528984375 -0.000000000457 -1379.75528984385 -0.000000000097 -1379.75528984374 0.000000000108 -1379.75528984 27 1.372677506406e+03 -9.919760928824e+03 3.808469739656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 484990 IEndB= 484990 NGot= 939524096 MDV= 939209803 LenX= 939209803 LenY= 939055698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. MDV= 939523180 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 3.20D-14 1.00D-09 XBig12= 4.79D+03 3.80D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 3.20D-14 1.00D-09 XBig12= 7.24D+02 3.69D+00. 156 vectors produced by pass 2 Test12= 3.20D-14 1.00D-09 XBig12= 8.41D+00 2.64D-01. 156 vectors produced by pass 3 Test12= 3.20D-14 1.00D-09 XBig12= 2.65D-03 4.18D-03. 137 vectors produced by pass 4 Test12= 3.20D-14 1.00D-09 XBig12= 3.34D-07 6.21D-05. 36 vectors produced by pass 5 Test12= 3.20D-14 1.00D-09 XBig12= 6.49D-11 4.71D-07. 3 vectors produced by pass 6 Test12= 3.20D-14 1.00D-09 XBig12= 9.28D-14 4.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.86D-14 Solved reduced A of dimension 800 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 493.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 828.409 41.211 516.834 0.000 0.003 135.175 2036.810 306.6861527 .659 0.002 0.013 220.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT19191.500S 2017-07-11T01:22:18.000+02:00 -9.92369 -9.92368 -9.92350 -9.92350 -9.92298 -9.92298 -9.92261 -9.92258 -9.92194 -9.92193 -9.92162 -9.92162 -9.92147 -9.92147 -9.92128 -9.92128 -9.92082 -9.92082 -9.92063 -9.92063 -9.91104 -9.91104 -9.91102 -9.91102 -9.91058 -9.91057 -9.91046 -9.91045 -9.91011 -9.91011 -9.90950 -9.90950 -9.90944 -9.90944 -9.90906 -9.90906 -0.83130 -0.81412 -0.79697 -0.79281 -0.77042 -0.76305 -0.74655 -0.74492 -0.72361 -0.71404 -0.70753 -0.68780 -0.68176 -0.67909 -0.67468 -0.65391 -0.64907 -0.63408 -0.59154 -0.58584 -0.58522 -0.58131 -0.57580 -0.56016 -0.55448 -0.53256 -0.52139 -0.51483 -0.49650 -0.48648 -0.48629 -0.47911 -0.46482 -0.45068 -0.45006 -0.44640 -0.42846 -0.42841 -0.42109 -0.41477 -0.40406 -0.40218 -0.39867 -0.38981 -0.38940 -0.38539 -0.37795 -0.37478 -0.37237 -0.36959 -0.36927 -0.36425 -0.35394 -0.35025 -0.34831 -0.34591 -0.34404 -0.34311 -0.32836 -0.32631 -0.32100 -0.32002 -0.31583 -0.31004 -0.30470 -0.29357 -0.29325 -0.29275 -0.27908 -0.27382 -0.26899 -0.25713 -0.25567 -0.23392 -0.23059 -0.22818 -0.22555 -0.19696 -0.19411 -0.16833 -0.10456 -0.07923 -0.07685 -0.05367 -0.04809 -0.04272 -0.04049 -0.01448 -0.01150 0.00413 0.03143 0.03852 0.06073 0.07916 0.08722 0.08764 0.09795 0.10131 0.10544 0.10634 0.11317 0.11520 0.11704 0.12034 0.12160 0.12356 0.12854 0.13387 0.14564 0.15824 0.15917 0.16502 0.16628 0.17670 0.17713 0.18504 0.18803 0.19053 0.19163 0.19953 0.20019 0.20306 0.20366 0.20446 0.21447 0.21615 0.22169 0.22629 0.22639 0.23551 0.23923 0.24589 0.24965 0.25289 0.25526 0.25633 0.25776 0.26265 0.26514 0.26562 0.26810 0.27482 0.27674 0.28026 0.28146 0.28534 0.28917 0.29454 0.29662 0.29706 0.30271 0.30379 0.30737 0.31265 0.31995 0.32211 0.32533 0.32740 0.32816 0.32940 0.33310 0.33702 0.33713 0.34876 0.34936 0.35052 0.35713 0.35725 0.35862 0.35875 0.36004 0.36144 0.36235 0.36748 0.36873 0.37445 0.37498 0.37652 0.37992 0.38502 0.38582 0.38866 0.38893 0.39544 0.39878 0.40183 0.40221 0.40549 0.40740 0.40847 0.42128 0.42338 0.42711 0.43335 0.43443 0.44064 0.44227 0.44949 0.45266 0.45857 0.45999 0.46901 0.47980 0.48460 0.49502 0.49878 0.50341 0.50659 0.51225 0.51535 0.51578 0.52733 0.53111 0.53210 0.53312 0.53652 0.54352 0.55562 0.55963 0.56308 0.57253 0.58283 0.58982 0.60027 0.60196 0.60622 0.61119 0.61538 0.61723 0.62240 0.62881 0.64111 0.64123 0.64299 0.65450 0.65630 0.65669 0.66795 0.67743 0.68258 0.68696 0.69713 0.69960 0.70551 0.71427 0.72997 0.73742 0.73795 0.76558 0.77342 0.79951 0.80046 0.80702 0.81263 0.82538 0.82764 0.86261 0.87416 0.88444 0.88628 0.90513 0.94257 0.94521 0.94554 0.95115 0.95840 0.96461 0.97401 0.98067 0.98533 0.98968 0.99574 1.00216 1.00518 1.01042 1.01185 1.02316 1.03603 1.04357 1.04805 1.06823 1.07534 1.08581 1.09685 1.11248 1.12565 1.13431 1.14853 1.15983 1.16371 1.17886 1.18668 1.20414 1.20470 1.21887 1.22764 1.23394 1.24608 1.26118 1.26457 1.27387 1.28158 1.29467 1.30946 1.31403 1.32012 1.32257 1.34435 1.35366 1.36228 1.38040 1.39799 1.40220 1.40506 1.41682 1.44308 1.46952 1.47788 1.52072 1.52080 22.21298 22.41914 22.47533 22.47940 22.50616 22.51074 22.54272 22.54612 22.57143 22.57288 22.59799 22.61092 22.62353 22.64927 22.65188 22.66795 22.67373 22.67408 22.71080 22.71523 22.74350 22.75501 22.75874 22.76075 22.77134 22.77233 22.77900 22.78944 22.79671 22.79857 22.81306 22.81797 22.83455 22.83831 22.84560 22.86814 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 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 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.103590 0.103572 0.072718 0.072789 -0.152582 -0.152649 -0.143702 -0.143714 0.248468 0.248489 -0.040611 -0.040651 0.543683 0.543682 0.437066 0.437021 0.530458 0.530487 -0.814539 -0.814535 -0.439279 -0.439280 0.468886 0.468912 -0.552282 -0.552280 -0.498747 -0.498752 -0.440329 -0.440337 -0.485325 -0.485327 -0.479206 -0.479198 -0.271479 -0.271480 0.249191 0.249192 0.232339 0.232336 0.244160 0.244160 0.243344 0.243346 0.235732 0.235730 0.236751 0.236752 0.242135 0.242132 0.229581 0.229582 0.00000 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 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.103590 0.103572 0.072718 0.072789 -0.152582 -0.152649 -0.143702 -0.143714 0.248468 0.248489 -0.040611 -0.040651 0.543683 0.543682 0.437066 0.437021 0.530458 0.530487 -0.565348 -0.565343 -0.206940 -0.206944 0.468886 0.468912 -0.308122 -0.308120 -0.255403 -0.255406 -0.204598 -0.204606 -0.248573 -0.248575 -0.237071 -0.237067 -0.041898 -0.041898 0.00000 3.60883774e-06 -1.14025091e-05 1.33397973e-04 8.28409408e+02 4.12108403e+01 5.16833747e+02 2.60975442e-05 3.31494610e-03 1.35175295e+02 -8.2504 -0.0011 0.0003 0.0011 8.8011 11.8073 39.1498 52.0515 78.7080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.1498 52.0515 78.7079 115.5459 117.3133 163.8548 187.4925 191.2205 199.3858 218.0615 258.7678 261.1329 290.9373 296.4909 317.1377 325.8519 343.4072 364.6095 376.3693 382.8627 406.4184 406.8079 421.4293 440.8258 475.4061 482.9892 486.6281 488.3717 488.7545 528.4150 539.5620 541.1565 542.0384 555.5077 559.5834 575.6453 580.2994 604.6060 607.6429 621.1372 635.0014 635.8270 652.9377 659.9492 695.3961 707.8346 736.8489 744.2302 745.8719 749.8794 763.5455 767.5767 780.2800 791.8609 799.2051 810.0631 815.8958 828.9683 840.7548 849.2566 853.3028 882.1729 890.0001 908.4337 913.5606 918.0211 925.6413 930.8876 944.3598 961.8780 975.9535 978.4143 980.9501 984.3567 990.1549 991.8259 997.8711 1000.7105 1011.6705 1063.9315 1083.5265 1087.1048 1109.7665 1110.0404 1113.3266 1152.5002 1158.0497 1168.6002 1187.1301 1192.5591 1195.8318 1204.8609 1214.1147 1215.6440 1241.6579 1243.3015 1281.2080 1282.7650 1292.7879 1299.7826 1313.6087 1315.4924 1329.7934 1366.5738 1381.3282 1384.7209 1395.0974 1398.8163 1410.0101 1411.3917 1418.8584 1420.9199 1428.8707 1433.1707 1435.0619 1446.7900 1451.7870 1462.3190 1477.8824 1492.8110 1492.9312 1501.2825 1521.8541 1532.7301 1554.3325 1570.2890 1583.5600 1587.8189 1596.3315 1604.2210 1610.3418 1613.8213 1628.3365 1629.8693 3120.5854 3120.6006 3122.8255 3122.8607 3123.7798 3123.7999 3128.4039 3128.5630 3142.3841 3142.4301 3145.7435 3145.9599 3157.2235 3157.2887 3168.1521 3168.3461 5.9053 5.2941 4.8728 4.8854 5.3899 4.6156 4.3939 5.9715 4.6263 3.7896 7.5924 5.1563 6.9742 5.1229 5.0933 4.4144 6.4968 4.5493 7.0055 5.7567 6.4576 7.0389 3.8760 5.4410 3.8525 5.5456 6.4022 4.1154 5.4532 6.8753 3.3563 6.4155 3.3986 4.0848 6.9384 5.4954 3.7957 3.6995 7.7063 4.5098 8.3729 7.0504 6.7701 3.5396 3.1558 2.9219 6.5258 1.9340 5.8657 5.7773 1.9613 7.5526 1.4411 1.8306 7.1419 7.0792 1.9013 1.5598 2.6275 1.5462 2.0460 3.0515 5.8019 6.3469 1.5229 1.6479 1.7909 1.8592 6.6026 6.1898 1.4078 1.4909 1.4133 1.3943 1.4198 1.4598 5.9618 4.5797 6.6161 4.5819 2.5356 2.0706 2.9012 2.2604 11.5374 1.6925 1.4715 1.2159 1.9459 1.3977 1.3651 1.5854 1.3251 1.5966 1.6916 1.7016 2.1925 2.5033 3.8645 2.2023 3.4534 3.1189 2.7253 3.8149 5.4228 5.0173 5.3873 9.2335 3.6049 5.5470 2.0258 3.0601 4.3499 5.9617 4.7092 4.0782 4.9444 7.3052 3.3265 3.8829 5.6781 5.5949 4.0914 6.5323 8.7301 5.4543 5.1744 7.9602 6.6788 6.4463 7.0759 7.4501 7.3298 7.2570 1.0872 1.0872 1.0902 1.0903 1.0867 1.0868 1.0880 1.0880 1.0925 1.0924 1.0979 1.0976 1.0973 1.0973 1.0936 1.0936 0.0053 0.0085 0.0178 0.0384 0.0437 0.0730 0.0910 0.1286 0.1084 0.1062 0.2995 0.2072 0.3478 0.2653 0.3018 0.2762 0.4514 0.3563 0.5847 0.4972 0.6284 0.6863 0.4056 0.6230 0.5130 0.7622 0.8933 0.5783 0.7675 1.1311 0.5757 1.1069 0.5883 0.7427 1.2801 1.0729 0.7531 0.7968 1.6765 1.0251 1.9892 1.6794 1.7005 0.9083 0.8991 0.8625 2.0876 0.6311 1.9226 1.9141 0.6737 2.6218 0.5170 0.6763 2.6877 2.7370 0.7457 0.6315 1.0943 0.6570 0.8777 1.3992 2.7077 3.0860 0.7489 0.8183 0.9041 0.9492 3.4693 3.3742 0.7900 0.8409 0.8013 0.7960 0.8201 0.8461 3.4977 2.7021 3.9896 3.0558 1.7539 1.4417 2.1052 1.6410 8.4257 1.3245 1.1627 0.9783 1.6157 1.1711 1.1502 1.3560 1.1508 1.3902 1.5365 1.5498 2.1205 2.4269 3.8054 2.1921 3.5110 3.1800 2.8394 4.1975 6.0964 5.6682 6.1778 10.6448 4.2227 6.5103 2.4029 3.6403 5.2326 7.2146 5.7140 5.0295 6.1400 9.2038 4.2807 5.0982 7.4564 7.4296 5.5830 9.0416 12.4268 7.9240 7.6450 11.8243 10.0275 9.7744 10.8111 11.4320 11.4506 11.3583 6.2381 6.2380 6.2641 6.2649 6.2479 6.2485 6.2737 6.2743 6.3562 6.3554 6.4009 6.4005 6.4443 6.4446 6.4673 6.4682 0.2872 0.0656 0.0000 6.0013 0.0000 0.4532 0.3859 1.6230 0.0000 0.0000 0.0000 5.7761 0.0000 0.0000 0.0000 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