Gaussian 09 GINC-KIMIK2025 CBGUSER 000213980 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 397.7948999999997 0 1 AuxInfo=1/0/N:15,27,29,14,16,12,8,9,23,25,28,24,13,17,22,10,11,26,6,7,19,18,21,20,1,4,3,5,2/E:(7,8)(16,17)(19,20)/CRV:2.3,3.3,9.3,10.3,11.3,12.3,15.3,18.3,21.3,22.3,23.3,24.3/rA:59ClSNNNCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s4s6;s4s7;s8s9;s3;s13;s4;s14;s5s16;s5;s5;s2s18;s2s19;s18;s19;s20;s21;s1s22;s23;s24s26;s25s27;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;s24;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20746.inp" -scrdir="/scratch/" chk=000213980.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000213980 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 35 32 14 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 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 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 3 0 2 2 2 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 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 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 R63 1 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 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 28 29 26 20 21 6 7 13 10 11 15 17 18 19 8 10 30 9 11 31 12 32 33 12 34 35 36 37 38 39 40 41 14 42 43 16 44 45 46 47 48 17 49 50 51 52 20 22 21 23 24 25 26 53 27 54 28 55 29 56 28 29 57 58 59 1.7318 1.7485 1.7498 1.4956 1.4962 1.4981 1.4986 1.4986 1.4954 1.491 1.4181 1.43 1.5453 1.5538 1.1219 1.5455 1.5533 1.1215 1.5341 1.1046 1.1079 1.534 1.1083 1.1047 1.1122 1.1109 1.1105 1.1123 1.1047 1.111 1.5406 1.1122 1.1113 1.5317 1.1087 1.1069 1.1018 1.1018 1.0995 1.5362 1.1155 1.1067 1.1146 1.1154 1.4155 1.4123 1.4098 1.4101 1.3914 1.3932 1.3935 1.0889 1.3957 1.0928 1.4006 1.0929 1.3984 1.0917 1.3935 1.3982 1.0905 1.0875 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 20 6 6 7 10 10 11 17 17 18 3 3 3 8 8 10 3 3 3 9 9 11 6 6 6 12 12 32 7 7 7 12 12 34 4 4 4 6 6 36 4 4 4 7 7 38 8 8 8 9 9 40 3 3 3 14 14 42 13 13 13 16 16 44 4 4 4 46 46 47 14 14 14 17 17 49 5 5 5 16 16 51 5 5 20 5 5 21 2 2 18 2 2 19 18 18 26 19 19 27 20 20 28 21 21 29 1 1 22 23 23 29 24 24 26 25 25 27 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 21 7 13 13 11 15 15 18 19 19 8 10 30 10 30 30 9 11 31 11 31 31 12 32 33 32 33 33 12 34 35 34 35 35 6 36 37 36 37 37 7 38 39 38 39 39 9 40 41 40 41 41 14 42 43 42 43 43 16 44 45 44 45 45 46 47 48 47 48 48 17 49 50 49 50 50 16 51 52 51 52 52 20 22 22 21 23 23 18 24 24 19 25 25 26 53 53 27 54 54 28 55 55 29 56 56 22 28 28 29 57 57 26 58 58 27 59 59 101.5605 108.8079 113.4039 112.9561 112.935 109.7559 109.7535 118.8664 118.6068 121.1361 107.5409 112.4944 108.0534 112.9438 108.1675 107.4634 107.5446 112.3643 108.1383 113.0558 107.9924 107.5641 112.5033 109.5903 108.4089 109.9349 109.48 106.7461 112.6472 108.3395 109.5398 109.4859 109.9343 106.7062 112.7459 106.4093 112.8035 109.0367 108.8369 106.7566 112.6433 112.8475 106.4004 108.8974 109.047 106.7555 111.408 110.0298 109.438 110.0048 109.4327 106.3969 109.8385 108.6902 113.1081 109.3208 109.4287 106.345 111.5188 109.6269 109.0322 110.0309 110.3283 106.155 108.8931 108.8809 115.2247 106.8341 108.353 108.338 111.1598 109.1678 110.4672 110.0357 110.8247 104.999 113.5884 108.2037 107.8283 110.7917 110.3983 105.6754 120.3987 121.3642 118.2171 120.1952 121.402 118.3926 120.4955 117.6881 121.7023 120.7245 117.8279 121.4007 118.756 121.3998 119.8415 120.001 120.8277 119.1592 120.0805 120.4567 119.4601 119.644 120.4074 119.9479 118.1612 118.6083 123.2286 120.9221 119.277 119.7985 117.9872 120.8333 121.1795 119.6197 120.0762 120.3031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 11 11 11 15 15 15 10 10 10 15 15 15 10 10 10 11 11 11 18 18 18 19 19 19 17 17 19 19 17 17 18 18 3 3 3 10 10 10 30 30 30 3 3 3 8 8 8 30 30 30 3 3 3 11 11 11 31 31 31 3 3 3 9 9 9 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 3 3 3 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 49 49 49 50 50 50 5 5 22 22 5 5 20 20 5 5 23 23 5 5 21 21 2 2 18 18 2 2 19 19 18 18 53 53 19 19 54 54 20 20 55 55 21 21 56 56 1 1 22 22 23 23 57 57 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 20 20 21 21 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 18 24 19 25 8 10 30 8 10 30 9 11 31 9 11 31 14 42 43 14 42 43 6 36 37 6 36 37 7 38 39 7 38 39 46 47 48 46 47 48 16 51 52 16 51 52 20 22 20 22 21 23 21 23 12 32 33 12 32 33 12 32 33 4 36 37 4 36 37 4 36 37 12 34 35 12 34 35 12 34 35 4 38 39 4 38 39 4 38 39 9 40 41 9 40 41 9 40 41 8 40 41 8 40 41 8 40 41 16 44 45 16 44 45 16 44 45 17 49 50 17 49 50 17 49 50 5 51 52 5 51 52 5 51 52 2 24 2 24 26 53 26 53 2 25 2 25 27 54 27 54 28 55 28 55 29 56 29 56 1 28 1 28 29 57 29 57 26 58 26 58 27 59 27 59 24 58 24 58 25 59 25 59 29.6748 -154.1427 -28.3691 154.0884 67.627 -57.3603 -175.8242 -165.7624 69.2503 -49.2136 -67.425 57.62 176.1855 165.7075 -69.2475 49.3181 78.0245 -162.4139 -44.5513 -157.5843 -38.0226 79.84 -47.6111 -167.094 76.1722 -170.4247 70.0924 -46.6414 47.8773 -75.941 167.3081 170.6922 46.8739 -69.8769 -59.5686 -175.7074 62.3765 175.7565 59.6176 -62.2985 85.7154 -37.7433 -151.6052 -80.9845 155.5568 41.6949 161.9443 -16.401 -31.7039 149.9508 -160.4897 18.3273 33.124 -148.059 -57.3654 -179.9924 63.8539 67.3518 -55.2753 -171.429 -173.8394 63.5335 -52.6201 53.2792 171.2293 -72.6696 -68.6941 49.256 165.3571 172.0892 -69.9607 46.1403 57.048 -64.2232 179.7369 -67.5812 171.1476 55.1077 173.5331 52.2619 -63.778 -53.8074 72.1708 -171.6903 68.1564 -165.8654 -49.7265 -172.7103 -46.7321 69.4068 47.7683 170.0469 -73.3839 170.2012 -67.5202 49.0491 -72.837 49.4416 166.0109 -47.6524 -169.9454 73.5029 72.9636 -49.3294 -165.8811 -170.1198 67.5872 -48.9646 66.9967 -55.1109 -170.9279 -52.179 -174.2866 69.8964 -168.2757 69.6167 -46.2003 -171.206 -49.6397 65.3333 -49.3316 72.2347 -172.7923 67.4692 -170.9645 -55.9915 -174.8311 -52.7973 63.9168 64.1108 -173.8555 -57.1413 -51.575 70.4587 -172.8271 -3.8847 -179.9113 174.5119 -1.5147 178.4493 -2.1563 0.0689 179.4633 1.3182 178.7719 -177.5341 -0.0803 -177.659 3.6153 1.1787 -177.547 -174.2322 5.1744 1.9014 -178.6919 176.4236 -3.2902 -1.1013 179.1849 -179.4738 1.0204 1.1221 -178.3837 -1.1113 179.4477 177.6357 -1.8054 -0.7985 179.1962 179.7889 -0.2164 1.1786 -179.1814 -179.1062 0.5338 179.835 -0.1597 -0.6613 179.344 -0.0819 -179.721 179.3563 -0.2828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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 59 59 59 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= 29403 NPrTT= 145688 LenC2= 23443 LenP2D= 69695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 4.55D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00315 0.00392 0.00430 0.00478 0.00522 0.00624 0.00829 0.01069 0.01147 0.01279 0.01340 0.01519 0.01630 0.01682 0.01802 0.01859 0.01903 0.02010 0.02029 0.02096 0.02109 0.02111 0.02120 0.02131 0.02133 0.02141 0.02148 0.02156 0.02160 0.02176 0.02235 0.02900 0.03039 0.03390 0.03580 0.03809 0.04015 0.04078 0.04203 0.04376 0.04601 0.04778 0.04808 0.04898 0.04967 0.05010 0.05191 0.05245 0.05333 0.05457 0.05553 0.05591 0.05669 0.05893 0.06854 0.06863 0.07142 0.07208 0.07305 0.08060 0.08113 0.08218 0.08317 0.08390 0.08830 0.08962 0.09189 0.09262 0.09335 0.09862 0.10204 0.11975 0.12043 0.12292 0.12705 0.13324 0.13857 0.15574 0.15782 0.15884 0.15970 0.15992 0.15997 0.16000 0.16000 0.16006 0.16037 0.16044 0.16347 0.17672 0.18148 0.18739 0.19472 0.21819 0.21982 0.22126 0.22503 0.22660 0.23050 0.23644 0.23747 0.24118 0.24451 0.24940 0.25119 0.25561 0.25839 0.26346 0.26672 0.26760 0.27156 0.28174 0.28341 0.28634 0.29085 0.29340 0.29727 0.29883 0.30627 0.31277 0.31435 0.31468 0.31805 0.32045 0.32127 0.32215 0.32336 0.32350 0.32377 0.32383 0.32419 0.32494 0.32531 0.32632 0.32713 0.32759 0.32782 0.32841 0.32884 0.32999 0.33068 0.33168 0.33176 0.33192 0.33428 0.33483 0.33505 0.33745 0.34107 0.34483 0.34628 0.34760 0.35076 0.35130 0.35445 0.35698 0.39401 0.40712 0.41327 0.41493 0.42206 0.44274 0.44987 0.45062 0.45909 0.46271 0.46600 0.46927 0.49182 0.63015 RFO step: Lambda=-3.09729811D-08. 1 2 0.00148484 0.00000065 0.00000027 0.00000001 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 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 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 3.45592 3.45738 3.46504 2.82635 2.82343 2.80496 2.80250 2.80258 2.78348 2.80625 2.68659 2.70488 2.93077 2.94279 2.09347 2.93166 2.93928 2.09356 2.92853 2.09338 2.09534 2.92881 2.09391 2.09329 2.09267 2.12404 2.12428 2.09255 2.09375 2.08386 2.92838 2.09392 2.10685 2.91968 2.09809 2.09533 2.08846 2.08824 2.11876 2.93020 2.08678 2.09087 2.09011 2.08958 2.69716 2.69285 2.69215 2.69203 2.65982 2.66155 2.65604 2.05959 2.66776 2.06348 2.67368 2.06921 2.67097 2.07014 2.65118 2.66452 2.07055 2.06412 2.06823 1.72131 1.89641 2.01436 2.03239 1.96241 1.95633 1.95943 2.06904 2.06024 2.13848 1.88917 1.94209 1.88597 1.99062 1.88468 1.86789 1.88667 1.94154 1.87947 1.99756 1.88359 1.87086 1.96925 1.91485 1.86841 1.92263 1.91248 1.87305 1.97344 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0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00020 0.00008 -0.00001 0.00004 0.00005 0.00005 -0.00011 -0.00007 0.00010 0.00002 0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00002 0.00004 -0.00001 0.00002 0.00003 -0.00004 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00006 -0.00012 0.00005 0.00011 0.00008 0.00009 0.00005 -0.00005 -0.00004 -0.00008 -0.00006 -0.00003 -0.00001 0.00010 0.00014 0.00015 0.00040 0.00038 0.00049 0.00025 0.00023 0.00034 -0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 -0.00005 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 0.00023 0.00018 0.00021 0.00009 0.00004 0.00007 -0.00007 0.00003 0.00007 0.00018 0.00007 -0.00007 -0.00008 -0.00021 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00006 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00007 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00009 -0.00007 -0.00005 -0.00006 -0.00007 -0.00009 -0.00008 -0.00008 -0.00010 -0.00005 -0.00006 -0.00008 -0.00010 -0.00013 -0.00012 -0.00009 -0.00012 -0.00011 -0.00011 -0.00014 -0.00013 0.00010 0.00012 0.00015 0.00007 0.00009 0.00012 0.00005 0.00007 0.00010 0.00050 0.00060 0.00055 0.00050 0.00060 0.00054 0.00039 0.00049 0.00044 0.00075 0.00072 0.00071 0.00060 0.00057 0.00056 0.00067 0.00064 0.00063 0.00012 0.00015 0.00011 0.00016 0.00019 0.00015 0.00012 0.00015 0.00011 0.00001 0.00007 -0.00010 -0.00003 -0.00006 -0.00004 0.00004 0.00006 0.00000 -0.00006 0.00013 0.00007 0.00006 0.00006 -0.00007 -0.00007 0.00006 0.00004 0.00000 -0.00002 -0.00007 -0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00005 0.00001 -0.00006 0.00000 -0.00008 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00006 0.00000 0.00004 -0.00002 3.45594 3.45739 3.46507 2.82640 2.82353 2.80505 2.80248 2.80256 2.78347 2.80624 2.68662 2.70491 2.93075 2.94275 2.09349 2.93166 2.93920 2.09356 2.92855 2.09337 2.09534 2.92882 2.09391 2.09330 2.09267 2.12404 2.12428 2.09255 2.09376 2.08386 2.92831 2.09393 2.10682 2.91970 2.09809 2.09532 2.08846 2.08824 2.11876 2.93024 2.08679 2.09086 2.09010 2.08958 2.69716 2.69288 2.69215 2.69205 2.65981 2.66154 2.65603 2.05958 2.66776 2.06347 2.67368 2.06921 2.67097 2.07014 2.65117 2.66451 2.07055 2.06412 2.06823 1.72131 1.89638 2.01427 2.03238 1.96238 1.95635 1.95944 2.06906 2.06024 2.13848 1.88914 1.94210 1.88593 1.99063 1.88469 1.86794 1.88662 1.94156 1.87944 1.99760 1.88358 1.87088 1.96928 1.91484 1.86841 1.92263 1.91248 1.87304 1.97348 1.86601 1.91372 1.91222 1.92080 1.87432 1.95793 1.89388 1.93756 1.91270 1.89612 1.86323 1.95193 1.94020 1.89332 1.88992 1.91838 1.86833 1.94415 1.91510 1.90227 1.91451 1.90219 1.88455 1.93861 1.88495 1.97433 1.90011 1.90589 1.85685 1.94816 1.89543 1.90776 1.91623 1.93676 1.85683 1.91666 1.91653 1.97328 1.88794 1.88335 1.88381 1.95365 1.87718 1.91861 1.91913 1.93310 1.85896 2.02761 1.88069 1.87159 1.92376 1.89728 1.85480 2.12817 2.10777 2.04719 2.12426 2.11442 2.04444 2.10359 2.05855 2.11654 2.10490 2.05347 2.12093 2.09628 2.11252 2.07437 2.11684 2.10373 2.06252 2.11615 2.08069 2.08597 2.10315 2.07892 2.10085 2.05848 2.07978 2.14481 2.10623 2.07637 2.10045 2.04421 2.11742 2.12154 2.07382 2.09760 2.11176 0.53974 -2.70230 -0.53400 2.70074 1.18236 -1.01810 -3.06397 -2.78121 1.30152 -0.74435 -1.17842 1.02874 3.07396 2.79471 -1.28131 0.76391 1.47893 -2.72182 -0.67153 -2.54959 -0.46715 1.58314 -0.88946 -3.00516 1.23566 -3.11636 1.05113 -0.99123 0.89681 -1.21802 3.01542 3.12206 1.00724 -1.04251 -0.99329 -3.06718 1.11112 3.06143 0.98755 -1.11734 1.49997 -0.66741 -2.65780 -1.45875 2.65705 0.66666 2.87332 -0.25544 -0.45980 2.69463 -2.86666 0.26247 0.46554 -2.68851 -0.98471 -3.13551 1.12058 1.18708 -0.96373 -2.99082 -3.02236 1.11001 -0.91708 0.96013 3.06497 -1.18851 -1.18304 0.92180 2.95151 3.01691 -1.16144 0.86827 0.98186 -1.12404 3.13243 -1.19221 2.98507 0.95836 3.00997 0.90407 -1.12264 -0.97850 1.16518 -3.08258 1.16614 -2.97336 -0.93793 -3.02892 -0.88524 1.15019 0.79196 2.91542 -1.30749 2.93844 -1.22129 0.83899 -1.28795 0.83551 2.89578 -0.79192 -2.91572 1.30759 1.28750 -0.83630 -2.89618 -2.93858 1.22081 -0.83907 1.13866 -0.97630 -2.99528 -0.93469 -3.04965 1.21455 -2.95526 1.21297 -0.80602 -2.75856 -0.64869 1.36854 -0.65574 1.45414 -2.81182 1.39197 -2.78134 -0.76411 3.03350 -1.10466 0.92174 0.94812 3.09315 -1.16364 -1.10178 1.04325 3.06964 -0.12992 3.11549 2.99926 -0.03851 3.12815 -0.02056 -0.00119 3.13329 0.11868 -3.11971 -3.01093 0.03386 -3.12719 0.02900 0.00249 -3.12450 -2.99058 0.12154 0.04979 -3.12128 3.00308 -0.11339 -0.04446 3.12226 -3.12601 0.03174 0.02254 -3.10289 -0.02878 3.13004 3.09854 -0.02583 -0.01912 3.11532 -3.13116 0.00329 0.01731 -3.12123 3.13347 -0.00508 3.13646 0.00204 -0.02148 3.12728 0.01870 -3.12596 -3.14036 -0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.006417 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.269727e-08 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 R63 1 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 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 28 29 26 20 21 6 7 13 10 11 15 17 18 19 8 10 30 9 11 31 12 32 33 12 34 35 36 37 38 39 40 41 14 42 43 16 44 45 46 47 48 17 49 50 51 52 20 22 21 23 24 25 26 53 27 54 28 55 29 56 28 29 57 58 59 1.8288 1.8296 1.8336 1.4956 1.4941 1.4843 1.483 1.4831 1.473 1.485 1.4217 1.4314 1.5509 1.5573 1.1078 1.5514 1.5554 1.1079 1.5497 1.1078 1.1088 1.5499 1.108 1.1077 1.1074 1.124 1.1241 1.1073 1.108 1.1027 1.5496 1.1081 1.1149 1.545 1.1103 1.1088 1.1052 1.105 1.1212 1.5506 1.1043 1.1064 1.106 1.1058 1.4273 1.425 1.4246 1.4246 1.4075 1.4084 1.4055 1.0899 1.4117 1.0919 1.4149 1.095 1.4134 1.0955 1.4029 1.41 1.0957 1.0923 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 20 6 6 7 10 10 11 17 17 18 3 3 3 8 8 10 3 3 3 9 9 11 6 6 6 12 12 32 7 7 7 12 12 34 4 4 4 6 6 36 4 4 4 7 7 38 8 8 8 9 9 40 3 3 3 14 14 42 13 13 13 16 16 44 4 4 4 46 46 47 14 14 14 17 17 49 5 5 5 16 16 51 5 5 20 5 5 21 2 2 18 2 2 19 18 18 26 19 19 27 20 20 28 21 21 29 1 1 22 23 23 29 24 24 26 25 25 27 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 21 7 13 13 11 15 15 18 19 19 8 10 30 10 30 30 9 11 31 11 31 31 12 32 33 32 33 33 12 34 35 34 35 35 6 36 37 36 37 37 7 38 39 38 39 39 9 40 41 40 41 41 14 42 43 42 43 43 16 44 45 44 45 45 46 47 48 47 48 48 17 49 50 49 50 50 16 51 52 51 52 52 20 22 22 21 23 23 18 24 24 19 25 25 26 53 53 27 54 54 28 55 55 29 56 56 22 28 28 29 57 57 26 58 58 27 59 59 98.6237 108.6565 115.4142 116.4476 112.4378 112.0892 112.2672 118.5471 118.0431 122.5257 108.2417 111.2734 108.0579 114.0543 107.9844 107.0224 108.098 111.2422 107.6854 114.4517 107.9218 107.1923 112.8296 109.7129 107.0521 110.1588 109.577 107.3176 113.0698 106.9167 109.6471 109.563 110.0541 107.3905 112.1792 108.5107 111.0133 109.5919 108.6394 106.7562 111.8374 111.1656 108.4781 108.2843 109.9147 107.0484 111.3908 109.7278 108.9903 109.6948 108.9879 107.977 111.0854 107.9953 113.1213 108.8656 109.1965 106.387 111.6276 108.6045 109.3006 109.7911 110.966 106.3866 109.817 109.8088 113.0608 108.1705 107.9084 107.9344 111.9348 107.556 109.9304 109.9593 110.7558 106.5096 116.1716 107.7565 107.2335 110.222 108.7084 106.2738 121.934 120.7651 117.2971 121.7106 121.1466 117.1392 120.5261 117.949 121.2677 120.601 117.6576 121.5192 120.1072 121.0381 118.8535 121.2854 120.5336 118.1758 121.2463 119.2147 119.5176 120.5017 119.1126 120.37 117.9428 119.1629 122.8879 120.678 118.9679 120.3467 117.1255 121.3191 121.5541 118.8218 120.1838 120.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 20 20 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 11 11 11 15 15 15 10 10 10 15 15 15 10 10 10 11 11 11 18 18 18 19 19 19 17 17 19 19 17 17 18 18 3 3 3 10 10 10 30 30 30 3 3 3 8 8 8 30 30 30 3 3 3 11 11 11 31 31 31 3 3 3 9 9 9 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 3 3 3 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 14 14 14 49 49 49 50 50 50 5 5 22 22 5 5 20 20 5 5 23 23 5 5 21 21 2 2 18 18 2 2 19 19 18 18 53 53 19 19 54 54 20 20 55 55 21 21 56 56 1 1 22 22 23 23 57 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 20 20 21 21 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 18 24 19 25 8 10 30 8 10 30 9 11 31 9 11 31 14 42 43 14 42 43 6 36 37 6 36 37 7 38 39 7 38 39 46 47 48 46 47 48 16 51 52 16 51 52 20 22 20 22 21 23 21 23 12 32 33 12 32 33 12 32 33 4 36 37 4 36 37 4 36 37 12 34 35 12 34 35 12 34 35 4 38 39 4 38 39 4 38 39 9 40 41 9 40 41 9 40 41 8 40 41 8 40 41 8 40 41 16 44 45 16 44 45 16 44 45 17 49 50 17 49 50 17 49 50 5 51 52 5 51 52 5 51 52 2 24 2 24 26 53 26 53 2 25 2 25 27 54 27 54 28 55 28 55 29 56 29 56 1 28 1 28 29 57 29 57 26 58 26 58 27 59 27 59 24 58 24 58 25 59 25 30.928 -154.8234 -30.5992 154.7344 67.7397 -58.3377 -175.5552 -159.3488 74.5738 -42.6438 -67.5149 58.9445 176.1256 160.1193 -73.4213 43.7599 84.7133 -155.9708 -38.5039 -146.0949 -26.779 90.6879 -50.9607 -172.1828 70.7975 -178.552 60.2259 -56.7938 51.3795 -69.7912 172.7661 178.8765 57.7057 -59.7369 -56.9088 -175.7329 63.6655 175.4089 56.5848 -64.0168 85.9293 -38.2501 -152.2923 -83.5854 152.2352 38.1931 164.6331 -14.6375 -26.3488 154.3806 -164.2512 15.0426 26.6781 -154.0281 -56.4196 -179.6515 64.2037 68.0148 -55.217 -171.3618 -173.1722 63.596 -52.5488 55.0124 175.6109 -68.093 -67.7838 52.8147 169.1108 172.8578 -66.5437 49.7524 56.2578 -64.4026 179.4747 -68.3063 171.0332 54.9106 172.4636 51.8031 -64.3195 -56.0605 66.7639 -176.6136 66.8195 -170.3562 -53.7337 -173.5414 -50.717 65.9055 45.3817 167.0484 -74.907 168.3655 -69.9677 48.0769 -73.7879 47.8789 165.9234 -45.3794 -167.0653 74.9106 73.7643 -47.9216 -165.9456 -168.3709 69.9432 -48.0809 65.2116 -55.9722 -171.6486 -53.5823 -174.7661 69.5576 -169.3462 69.47 -46.2063 -158.097 -37.2082 78.3712 -37.6053 83.2834 -161.1371 79.7155 -159.3957 -43.8163 173.7997 -63.301 52.8054 54.3141 177.2134 -66.6802 -63.1345 59.7649 175.8713 -7.4442 178.5004 171.8504 -2.2049 179.233 -1.1756 -0.0704 179.521 6.7998 -178.7426 -172.5211 1.9365 -179.1786 1.6585 0.1463 -179.0166 -171.3509 6.9619 2.8528 -178.8345 172.0676 -6.494 -2.5469 178.8915 -179.1069 1.82 1.2928 -177.7803 -1.6493 179.3367 177.5327 -1.4812 -1.0973 178.4956 -179.405 0.1879 0.9955 -178.8336 179.5389 -0.2902 179.7079 0.1161 -1.2298 179.1783 1.068 -179.1043 -179.9316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:15,27,29,14,16,12,8,9,23,25,28,24,13,17,22,10,11,26,6,7,19,18,21,20,1,4,3,5,2/E:(7,8)(16,17)(19,20)/CRV:2.3,3.3,9.3,10.3,11.3,12.3,15.3,18.3,21.3,22.3,23.3,24.3/rA:59ClSNNNCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s4s6;s4s7;s8s9;s3;s13;s4;s14;s5s16;s5;s5;s2s18;s2s19;s18;s19;s20;s21;s1s22;s23;s24s26;s25s27;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;s24;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2145009 0.0726949 0.0574663 -9.96057 -9.95643 -9.95355 -9.94097 -9.93460 -9.93238 -9.92728 -9.92575 -9.92119 -9.91693 -9.91552 -9.91303 -9.91221 -9.90985 -9.90766 -9.90605 -9.90318 -9.90205 -9.89980 -9.89945 -9.89411 -9.88457 -9.88219 -9.87538 -9.18294 -7.69967 -7.00818 -6.99483 -6.99437 -5.72256 -5.71694 -5.70863 -0.89213 -0.85925 -0.82547 -0.81682 -0.79573 -0.78354 -0.73810 -0.73302 -0.70861 -0.70634 -0.70123 -0.68008 -0.67425 -0.65718 -0.63743 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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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 3.5802 -0.0638 0.7225 3.6530 -183.9001 -189.4659 -187.6657 -8.6042 7.3526 -2.0370 3.1105 -2.4554 -0.6551 -8.6042 7.3526 -2.0370 114.9792 151.1309 -10.6588 60.8413 -15.0339 -23.9917 65.6410 25.5970 -29.4214 8.7168 -17210.3209 -5549.6391 -1072.3778 -400.9780 234.9834 -532.8329 242.0241 -103.2875 356.8645 -3861.1874 -3157.5825 -1105.2812 149.4825 59.8436 -115.3065 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 0 0 0 0 0 0 0 397.7948999999997 AuxInfo=1/0/N:15,27,29,14,16,12,8,9,23,25,28,24,13,17,22,10,11,26,6,7,19,18,21,20,1,4,3,5,2/E:(7,8)(16,17)(19,20)/CRV:2.3,3.3,9.3,10.3,11.3,12.3,15.3,18.3,21.3,22.3,23.3,24.3/rA:59ClSNNNCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s4s6;s4s7;s8s9;s3;s13;s4;s14;s5s16;s5;s5;s2s18;s2s19;s18;s19;s20;s21;s1s22;s23;s24s26;s25s27;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;s24;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177462 0.0739170 0.0584305 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= 340 340 340 342 343 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 29403 NPrTT= 145688 LenC2= 23575 LenP2D= 70252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 5.03D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 347 349 349 349 349 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1952.67981601247 -1952.78951329099 -0.109697278518 -1953.12212320668 -0.332609915686 -1953.09103845194 0.031084754738 -1953.21357319098 -0.122534739044 -1953.21790761317 -0.004334422183 -1953.21831176179 -0.000404148619 -1953.21842864685 -0.000116885061 -1953.21843362144 -0.000004974590 -1953.21914457778 -0.000710956347 -1953.21916623087 -0.000021653083 -1953.21916517189 0.000001058972 -1953.21916646939 -0.000001297498 -1953.21916649072 -0.000000021327 -1953.21916649242 -0.000000001705 -1953.21916649253 -0.000000000108 -1953.21916649265 -0.000000000121 -1953.21916649258 0.000000000073 -1953.21916649 18 1.946066845643e+03 -1.068804556406e+04 3.736130785839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 939524096 MDV= 939250131 LenX= 939250131 LenY= 939115734 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. 1.40856537e+00 -2.51191892e-02 2.84266903e-01 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 17 16 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010444032 -0.043516197 0.002737273 -0.043360216 0.019605520 0.010433417 0.000145756 -0.014494567 0.000921110 -0.002814410 -0.017134205 0.007793175 0.003525024 0.000244132 0.005830503 -0.003373318 0.004774765 0.003991352 -0.002340057 0.001778044 -0.006078026 -0.002122515 0.004301567 0.004633562 -0.002234686 -0.000772068 -0.006552656 0.005196709 0.008060505 -0.002356543 0.005062424 0.007253048 -0.005207833 0.011709125 0.004445988 -0.001833403 -0.000716118 0.004422587 0.000121033 0.001809878 -0.003936495 -0.000721199 0.003361406 0.018538902 -0.008621939 0.003740813 0.005073037 -0.004700122 -0.008001332 0.003540558 0.000169956 0.006502134 0.001844590 0.003939959 0.003981147 -0.009172921 0.006063789 0.008788955 -0.013901887 -0.002287942 0.015767579 0.005519951 -0.005147438 0.003968971 0.006218348 0.001142096 0.006111164 -0.005033564 0.003611040 -0.007073127 -0.004864956 -0.003964908 -0.003092608 0.006721331 -0.004659171 -0.006994334 0.018609519 -0.001068588 0.008700642 0.008435631 -0.002041289 -0.006496199 -0.002374101 -0.001793840 0.001462911 0.009567360 -0.003520066 0.005507241 -0.000687900 -0.007247936 0.003904490 0.004423095 0.005953553 0.001018844 0.000892261 0.001696906 -0.001321569 -0.001523236 0.000261539 -0.000751744 -0.001517153 0.001198880 0.001138027 -0.000664224 -0.001696973 -0.002629948 -0.001827746 0.000533923 0.000333129 -0.005937047 0.001085013 -0.000736379 -0.004721044 0.004289130 -0.002443553 -0.001549508 0.001057188 -0.001727481 0.002158881 -0.000980480 -0.004964729 -0.000523195 0.000286823 0.000647516 0.003188798 0.001187321 0.001769555 -0.000863563 0.000796124 -0.000327774 -0.000096284 -0.000140895 -0.000841704 -0.001602833 0.000928311 0.000685998 0.000892960 0.002671564 0.000672172 -0.001463779 -0.002338659 -0.006507505 -0.008510128 0.003942712 0.000703571 -0.008471310 0.005246518 -0.000256553 -0.001275259 0.001393829 0.000198881 0.002584606 -0.004582260 -0.001053777 -0.003114218 -0.004405271 0.000218002 -0.000694010 0.000471771 -0.002176900 0.002676199 0.000841252 -0.000681459 0.001694964 -0.000043126 -0.002771214 -0.000407423 -0.000193974 0.003029991 0.001606838 -0.000499698 -0.002023957 -0.003121684 -0.000498632 -0.000270920 0.004698520 -0.002047754 0.043516197 0.006991526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1953.23784135060 -1953.23785464733 -0.000013296731 -1953.23785452769 0.000000119640 -1953.23785473170 -0.000000204007 -1953.23785473668 -0.000000004980 -1953.23785473893 -0.000000002250 -1953.23785473913 -0.000000000207 -1953.23785473917 -0.000000000038 -1953.23785474 8 1.945138566108e+03 -1.068202650478e+04 3.733636028074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424928 IEndB= 424928 NGot= 939524096 MDV= 939250131 LenX= 939250131 LenY= 939115734 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. (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 -100.699580 -88.098936 -14.044085 -13.989859 -13.986950 -9.967144 -9.965704 -9.959728 -9.943653 -9.940497 -9.940310 -9.928230 -9.926771 -9.923578 -9.919179 -9.918955 -9.917751 -9.917516 -9.914832 -9.912695 -9.911017 -9.907659 -9.907098 -9.905040 -9.900353 -9.895252 -9.888462 -9.885333 -9.879399 -9.178605 -7.700619 -7.004310 -6.990627 -6.990385 -5.723712 -5.719053 -5.709554 -0.891560 -0.861670 -0.821025 -0.807913 -0.784620 -0.769069 -0.731702 -0.725049 -0.707194 -0.705173 -0.699990 -0.676370 -0.672985 -0.656932 -0.639203 -0.618037 -0.617108 -0.595700 -0.577895 -0.568465 -0.552179 -0.550928 -0.543055 -0.532654 -0.516850 -0.508858 -0.493324 -0.466874 -0.460173 -0.442210 -0.438794 -0.431778 -0.427835 -0.422268 -0.419182 -0.416298 -0.409781 -0.408064 -0.405742 -0.396406 -0.390778 -0.387990 -0.380963 -0.377444 -0.374504 -0.368030 -0.361356 -0.354042 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1.864215 1.600193 2.184859 1.476424 1.892391 1.443313 1.487530 1.627610 1.867827 1.635896 1.631400 1.588145 1.958472 1.453788 1.510996 1.623872 1.474228 1.471485 1.363391 1.487991 1.342644 1.385291 1.623452 1.516110 1.220837 1.196104 1.118174 1.419272 1.238233 1.219660 1.148339 1.299428 1.350279 1.295875 1.245888 1.234421 1.228277 1.254107 1.362064 1.451198 1.095892 1.138078 1.185355 1.194088 1.547977 1.247017 1.264142 1.130574 1.163136 1.353097 1.246789 1.281410 1.354955 1.312352 1.448712 1.588072 1.362580 1.517073 1.262704 1.256662 1.161698 1.722859 1.375070 1.294831 2.389921 1.378916 1.361674 1.580645 1.193522 1.533137 1.551907 1.689078 1.740537 1.765816 1.535544 1.504380 1.442493 1.922313 2.317636 1.999389 2.410602 1.233220 1.298327 1.123363 1.321256 1.233428 1.549789 1.280533 1.276036 1.423794 1.418905 1.485474 1.334984 1.471901 1.255265 1.247659 1.227540 1.346454 1.296983 1.372855 1.210073 1.313840 1.144792 1.383369 1.475692 1.345613 1.328611 1.436874 1.435902 1.323868 1.294800 1.723427 1.277350 1.323361 1.349103 1.282131 1.300254 1.309420 1.359810 1.360447 1.334915 1.387560 1.510320 1.423754 1.450108 1.403698 1.480686 1.431401 1.616919 1.440159 1.371213 1.414009 1.450799 1.673563 1.481934 1.519389 1.400423 1.469978 1.425638 1.495354 1.465361 1.396208 1.448399 1.447557 1.649299 1.593404 1.555507 1.660045 1.528645 1.689133 1.816876 1.736033 1.773874 1.813938 1.775329 2.020974 2.053108 1.782372 1.762303 1.825339 1.978433 1.900332 1.768994 1.702633 1.937294 1.903981 1.812342 1.824607 1.887951 1.954274 1.829663 2.069961 1.844132 1.952606 1.988610 2.409575 2.201037 2.387493 1.876521 1.860994 2.466745 2.200802 2.074590 2.160100 1.856395 1.941780 1.997087 2.213420 2.118396 2.087713 2.413278 2.019130 2.203199 2.290108 2.058278 2.017487 1.869200 2.128848 2.066224 1.984156 1.968502 2.113721 2.168802 2.236549 2.539138 2.599388 2.868585 2.461143 2.950689 2.313525 2.233891 2.605544 2.739907 2.201029 2.450980 2.487007 2.399761 2.534004 2.568198 2.274393 2.332734 2.528049 2.581346 2.251973 2.550299 2.643455 2.668353 2.768974 2.565434 2.804545 2.563588 2.800110 2.744261 2.852326 2.905076 2.880346 2.925586 2.963729 2.781550 2.779701 2.916594 2.947729 2.849381 2.860235 2.892504 2.964329 2.979928 2.791831 2.888597 2.847545 2.971073 2.735562 2.778571 2.901375 2.790639 2.992873 2.791530 2.986718 2.683708 2.920610 2.819755 2.820924 2.774343 2.705279 2.766006 2.875376 2.916767 2.910923 2.835755 2.848207 2.821473 2.937976 2.908273 2.860890 2.967175 2.825113 2.866005 2.860529 3.057707 2.843173 3.069400 3.031397 3.029897 2.935237 3.248888 3.663638 3.569851 3.872342 3.942860 13.848563 13.875073 13.874559 16.519484 16.520496 16.576833 29.824928 34.864241 57.408015 57.409189 57.409528 57.411220 57.406555 57.405656 57.413149 57.401015 57.404836 57.408404 57.404909 57.406611 57.383220 57.391650 57.396375 57.394688 57.394407 57.392816 57.396532 57.386329 57.398632 57.376080 57.384951 57.383789 80.072747 80.069818 80.071624 495.361781 561.940105 1.945138566108D+03 PT16614.200S 2017-11-25T21:57:51.000+01:00 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74381 1.22406 0.97430 1.00995 1.08522 0.92707 1.80241 1.78423 1.80243 0.22710 0.22829 0.22765 0.92197 0.69362 0.91620 0.93776 0.55428 0.96860 0.74100 1.22741 0.97720 1.00701 1.07614 0.85609 1.79725 1.79097 1.81038 0.21063 0.21138 0.20880 0.69270 0.61442 0.85616 0.47723 0.26384 0.89284 1.15947 0.83074 0.83040 0.81365 1.07998 0.98996 0.92059 0.27757 0.15151 0.05487 1.15951 0.83076 0.83937 0.76452 0.92954 1.11293 0.93437 0.10525 0.29648 0.10502 1.15909 0.83114 0.80548 0.76399 1.01982 0.96975 1.10608 0.20774 0.07436 0.31407 1.17437 0.81401 0.72712 0.60462 0.85534 0.85761 0.86959 0.07811 0.02531 0.08463 1.17439 0.81402 0.72804 0.60384 0.85394 0.89984 0.82431 0.10656 0.07302 0.05361 1.17429 0.81416 0.72426 0.63265 0.91357 0.86592 0.88340 0.18077 0.12622 0.11517 1.17428 0.81417 0.72406 0.63107 0.91578 0.85805 0.88978 0.17950 0.06876 0.16894 1.17434 0.81417 0.72914 0.63543 0.87122 0.92331 0.83196 0.12224 0.18891 0.13300 1.17434 0.81417 0.72961 0.63291 0.87489 0.89012 0.86183 0.11285 0.17396 0.14042 1.17426 0.81425 0.72192 0.62541 0.91738 0.89578 0.85725 0.18860 0.15126 0.06619 1.17434 0.81413 0.73012 0.64312 0.88867 0.82691 0.90990 0.12075 0.10782 0.16491 1.17428 0.81414 0.72221 0.63606 0.86644 0.91169 0.88632 0.07804 0.19335 0.14365 1.17430 0.81428 0.73694 0.67730 0.84959 0.89308 0.93695 0.13980 0.18345 0.21273 1.17425 0.81418 0.72274 0.62221 0.86711 0.92103 0.88666 0.04024 0.18494 0.12246 1.17434 0.81418 0.72983 0.69079 0.81297 0.94294 0.86984 0.08855 0.24756 0.13433 1.17434 0.81394 0.76374 0.28274 0.87660 0.89225 0.82000 -0.12303 -0.22933 0.16358 1.17433 0.81394 0.76216 0.28773 0.94482 0.82405 0.82185 -0.30631 0.03196 0.14530 1.17424 0.81389 0.73882 0.65395 0.91912 0.87417 0.86069 0.09879 0.02430 0.26868 1.17425 0.81386 0.74041 0.65450 0.86756 0.91913 0.86352 -0.02114 0.12478 0.24161 1.17426 0.81400 0.74575 0.50235 0.93017 0.89962 0.83056 0.12648 -0.02257 0.24829 1.17430 0.81403 0.75080 0.51138 0.92366 0.91048 0.81303 0.13712 0.02957 0.22806 1.17434 0.81405 0.75234 0.52143 0.92878 0.91594 0.78930 0.17309 -0.02122 0.21504 1.17434 0.81405 0.75217 0.52226 0.94499 0.89285 0.79761 0.15268 0.03335 0.19911 1.17436 0.81389 0.74800 0.66254 0.94981 0.79538 0.85382 0.03172 -0.06926 0.23873 1.17437 0.81409 0.75250 0.53468 0.93692 0.89906 0.78989 0.09055 0.07838 0.21197 1.17432 0.81409 0.74946 0.51050 0.90373 0.93027 0.80790 0.07033 0.08939 0.21961 1.17436 0.81415 0.75352 0.51415 0.91216 0.91521 0.80134 -0.03864 0.17089 0.23153 0.51499 0.28770 0.51364 0.27590 0.51588 0.29269 0.51377 0.28665 0.51322 0.27892 0.51586 0.29445 0.51330 0.26508 0.51681 0.29569 0.51740 0.28739 0.51338 0.26807 0.51716 0.28535 0.50768 0.24417 0.51366 0.28228 0.51795 0.28013 0.51476 0.28807 0.51432 0.28012 0.51447 0.25853 0.51436 0.25835 0.51547 0.28724 0.50931 0.24877 0.51573 0.25895 0.51139 0.25071 0.51035 0.24531 0.51501 0.21571 0.51723 0.24394 0.51463 0.23247 0.51615 0.23385 0.51844 0.25110 0.51438 0.22628 0.51913 0.24589 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 53 54 55 56 57 58 59 Cl S N N N 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 H H H H H H H H H H H H H H -0.028927 0.288539 -0.108737 -0.077756 -0.251522 -0.090709 -0.131565 -0.430415 -0.424407 -0.423733 -0.405106 -0.412308 -0.380656 -0.426191 -0.618424 -0.355833 -0.505355 0.565175 0.500170 -0.426639 -0.378487 -0.248887 -0.292424 -0.263086 -0.283408 -0.199000 -0.282407 -0.269602 -0.248685 0.197309 0.210455 0.191436 0.199573 0.207862 0.189693 0.221622 0.187495 0.195208 0.218548 0.197492 0.248148 0.204068 0.201918 0.197178 0.205554 0.226999 0.227283 0.197290 0.241916 0.225318 0.237896 0.244341 0.269275 0.238829 0.252899 0.250000 0.230463 0.259346 0.234973 0.00000 -9.96714 -9.96570 -9.95973 -9.94365 -9.94050 -9.94031 -9.92823 -9.92677 -9.92358 -9.91918 -9.91895 -9.91775 -9.91752 -9.91483 -9.91269 -9.91102 -9.90766 -9.90710 -9.90504 -9.90035 -9.89525 -9.88846 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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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 0.74383 1.22403 0.97459 1.01031 1.08639 0.93075 1.80285 1.78256 1.80219 0.22742 0.22895 0.22791 0.92333 0.66546 0.91022 0.97003 0.58602 0.97659 0.74105 1.22733 0.97825 1.00671 1.08001 0.88303 1.79425 1.79019 1.81106 0.21144 0.21192 0.20904 0.64817 0.59782 0.85979 0.47132 0.33350 0.92700 1.15938 0.83087 0.82276 0.78546 1.12510 0.97688 0.91153 0.33145 0.12835 0.04368 1.15938 0.83092 0.83043 0.73645 0.89977 1.16324 0.95374 0.04647 0.33761 0.10787 1.15910 0.83113 0.80708 0.75949 1.01080 0.98091 1.10106 0.18272 0.10357 0.29966 1.17438 0.81401 0.72820 0.60411 0.84904 0.84940 0.88403 0.07357 0.01982 0.10174 1.17439 0.81402 0.72934 0.60246 0.86081 0.90778 0.80969 0.10163 0.09159 0.04657 1.17431 0.81414 0.72349 0.64733 0.91411 0.86282 0.87589 0.18187 0.11610 0.10800 1.17430 0.81417 0.72375 0.63932 0.91665 0.84902 0.88867 0.18429 0.05421 0.16678 1.17434 0.81417 0.72935 0.63549 0.87932 0.92695 0.81959 0.10784 0.21118 0.11310 1.17435 0.81416 0.72998 0.63322 0.87085 0.87428 0.88076 0.08825 0.16950 0.15988 1.17429 0.81425 0.72253 0.62854 0.92739 0.88395 0.84761 0.19396 0.14382 0.06665 1.17434 0.81417 0.73103 0.64028 0.88987 0.82323 0.91261 0.12820 0.10347 0.16921 1.17431 0.81415 0.72352 0.63357 0.85566 0.91516 0.88162 0.05765 0.20037 0.14186 1.17430 0.81430 0.73596 0.68014 0.81602 0.91574 0.94387 0.10034 0.20689 0.21898 1.17426 0.81419 0.72273 0.62959 0.86337 0.91361 0.89262 0.04202 0.16952 0.14342 1.17432 0.81418 0.73070 0.68730 0.83833 0.93329 0.86157 0.10931 0.22729 0.13724 1.17436 0.81399 0.76303 0.30149 0.86042 0.89478 0.82201 -0.08040 -0.24500 0.14857 1.17436 0.81398 0.76158 0.31129 0.93694 0.82082 0.81888 -0.30872 0.03540 0.14410 1.17435 0.81393 0.73518 0.67627 0.90786 0.83821 0.84991 0.10144 0.02474 0.25668 1.17436 0.81390 0.73681 0.67505 0.82623 0.90660 0.85825 -0.01748 0.13055 0.23146 1.17428 0.81402 0.74635 0.51311 0.92232 0.89112 0.83492 0.09729 -0.00239 0.25252 1.17432 0.81401 0.75003 0.53217 0.90850 0.90492 0.81969 0.12146 0.05134 0.24084 1.17437 0.81408 0.75299 0.53462 0.91468 0.90733 0.79571 0.15914 -0.00697 0.21545 1.17437 0.81408 0.75279 0.53734 0.93360 0.88202 0.80200 0.11626 0.06480 0.19990 1.17449 0.81390 0.74452 0.70018 0.93864 0.74831 0.84615 0.01755 -0.05602 0.21858 1.17440 0.81409 0.75285 0.54414 0.93239 0.88526 0.79058 0.11130 0.06784 0.19624 1.17434 0.81412 0.75021 0.52514 0.90188 0.91634 0.80939 0.10433 0.07622 0.21011 1.17439 0.81417 0.75304 0.52587 0.90081 0.90537 0.80645 -0.02220 0.17247 0.22373 0.51987 0.27920 0.51899 0.26928 0.51424 0.29601 0.51459 0.29004 0.51306 0.28021 0.51417 0.29863 0.51508 0.26541 0.51171 0.30915 0.51220 0.30141 0.51514 0.26764 0.51571 0.29075 0.51107 0.24813 0.51535 0.27926 0.51572 0.28359 0.51375 0.29785 0.51334 0.27938 0.51313 0.26398 0.51308 0.26375 0.50805 0.30670 0.51090 0.24285 0.51622 0.26411 0.51485 0.24164 0.51434 0.24485 0.51437 0.21835 0.51649 0.22868 0.51322 0.23867 0.51424 0.24173 0.51560 0.25771 0.51120 0.22937 0.51535 0.25228 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 53 54 55 56 57 58 59 Cl S N N N 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 H H H H H H H H H H H H H H -0.073410 0.218085 -0.115452 -0.065872 -0.235530 -0.098292 -0.138268 -0.418062 -0.411165 -0.411337 -0.395236 -0.402987 -0.386406 -0.397865 -0.606535 -0.365325 -0.513529 0.546735 0.491370 -0.378564 -0.335737 -0.243546 -0.317292 -0.261382 -0.277163 -0.146309 -0.269084 -0.282093 -0.254103 0.200927 0.211728 0.189751 0.195375 0.206726 0.187202 0.219508 0.179143 0.186389 0.217213 0.193535 0.240804 0.205395 0.200688 0.188400 0.207280 0.222889 0.223170 0.185244 0.246255 0.219671 0.243506 0.240817 0.267273 0.254831 0.248106 0.244031 0.226691 0.259435 0.232373 0.00000 1.65001865e+00 9.36726360e-02 2.47558993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1939 0.2381 0.6292 4.2475 -181.8042 -192.3143 -187.5997 -8.3552 7.2277 -1.9662 5.4352 -5.0749 -0.3603 -8.3552 7.2277 -1.9662 146.9601 152.4574 -1.9198 74.6466 4.2635 -30.9364 63.6296 25.0404 -28.1666 8.3828 -16531.3320 -5541.9424 -1136.1586 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-0.000009502 0.000003980 0.000018545 0.000001964 0.000002623 -0.000004143 -0.000021526 0.000005214 0.000008982 0.000011712 -0.000000170 -0.000002556 0.000007540 0.000002213 -0.000008053 0.000000748 0.000002645 -0.000000171 0.000011580 0.000000656 -0.000001585 -0.000000241 0.000004812 -0.000001346 -0.000008600 0.000001511 0.000003772 -0.000001400 -0.000002245 -0.000006070 -0.000000980 0.000000772 -0.000003247 0.000001486 -0.000000286 0.000000118 -0.000001815 -0.000001726 -0.000001220 0.000002664 0.000000132 0.000000416 -0.000001149 0.000001962 0.000001578 0.000002255 -0.000005530 -0.000002846 -0.000000879 -0.000001363 0.000003154 0.000001387 0.000000748 0.000001975 -0.000003277 -0.000002990 0.000000090 -0.000003901 -0.000001281 -0.000001836 -0.000000063 -0.000002789 -0.000000620 0.000001724 -0.000006243 -0.000003179 -0.000000625 -0.000002348 -0.000006071 0.000003396 -0.000004526 0.000002122 0.000003002 -0.000001768 0.000000474 0.000001098 0.000001078 0.000000471 0.000000057 -0.000001101 -0.000000516 -0.000000894 -0.000002018 0.000002637 0.000001333 -0.000003123 0.000006742 -0.000004934 -0.000002221 0.000008719 0.000004128 0.000003872 -0.000001429 0.000006389 0.000003464 -0.000000257 -0.000002529 0.000002578 -0.000009433 -0.000000466 0.000000774 -0.000003393 0.000004991 -0.000001643 -0.000000123 -0.000000369 0.000002699 0.000002150 0.000001304 0.000002280 0.000000271 0.000000014 -0.000000087 -0.000000166 0.000001611 0.000002328 -0.000000358 0.000000826 0.000000546 397.7948999999997 AuxInfo=1/0/N:15,27,29,14,16,12,8,9,23,25,28,24,13,17,22,10,11,26,6,7,19,18,21,20,1,4,3,5,2/E:(7,8)(16,17)(19,20)/CRV:2.3,3.3,9.3,10.3,11.3,12.3,15.3,18.3,21.3,22.3,23.3,24.3/rA:59ClSNNNCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s4s6;s4s7;s8s9;s3;s13;s4;s14;s5s16;s5;s5;s2s18;s2s19;s18;s19;s20;s21;s1s22;s23;s24s26;s25s27;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;s24;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000213980 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C24H30ClN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.7948999999997 0 1 AuxInfo=1/0/N:15,27,29,14,16,12,8,9,23,25,28,24,13,17,22,10,11,26,6,7,19,18,21,20,1,4,3,5,2/E:(7,8)(16,17)(19,20)/CRV:2.3,3.3,9.3,10.3,11.3,12.3,15.3,18.3,21.3,22.3,23.3,24.3/rA:59ClSNNNCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s4s6;s4s7;s8s9;s3;s13;s4;s14;s5s16;s5;s5;s2s18;s2s19;s18;s19;s20;s21;s1s22;s23;s24s26;s25s27;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;s24;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24096.inp" -scrdir="/scratch/" chk=000213980-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 000213980 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 35 32 14 14 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 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 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 3 0 2 2 2 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 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 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| 0.000460 0.000082 0.068994 0.022486 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.404513e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3050.0140144388 366 840 366 114 114 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 59 59 59 1.00e+00 60 F C24H30ClN3S 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 0 0 0 0 0 0 0 397.7948999999997 AuxInfo=1/0/N:15,27,29,14,16,12,8,9,23,25,28,24,13,17,22,10,11,26,6,7,19,18,21,20,1,4,3,5,2/E:(7,8)(16,17)(19,20)/CRV:2.3,3.3,9.3,10.3,11.3,12.3,15.3,18.3,21.3,22.3,23.3,24.3/rA:59ClSNNNCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s6;s7;s4s6;s4s7;s8s9;s3;s13;s4;s14;s5s16;s5;s5;s2s18;s2s19;s18;s19;s20;s21;s1s22;s23;s24s26;s25s27;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s22;s23;s24;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177462 0.0739170 0.0584305 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= 29403 NPrTT= 145688 LenC2= 23575 LenP2D= 70252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 5.03D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 347 347 347 348 348 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1952.71924630594 -1952.80513802610 -0.085891720164 -1953.14103661411 -0.335898588007 -1953.07852624580 0.062510368311 -1953.23176743670 -0.153241190896 -1953.23719039592 -0.005422959226 -1953.23762361636 -0.000433220439 -1953.23777356578 -0.000149949424 -1953.23778030030 -0.000006734515 -1953.23767960628 0.000100694022 -1953.23770056016 -0.000020953880 -1953.23769979585 0.000000764312 -1953.23770078869 -0.000000992844 -1953.23770080501 -0.000000016322 -1953.23770080652 -0.000000001504 -1953.23770080663 -0.000000000113 -1953.23770080665 -0.000000000015 -1953.23770080667 -0.000000000025 -1953.23770081 18 1.945139407199e+03 -1.068202749927e+04 3.733636376826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 425536 IEndB= 425536 NGot= 939524096 MDV= 939249523 LenX= 939249523 LenY= 939115126 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523136 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= 680000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.87D-14 1.00D-09 XBig12= 7.12D+02 1.10D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.87D-14 1.00D-09 XBig12= 1.59D+02 2.15D+00. 177 vectors produced by pass 2 Test12= 2.87D-14 1.00D-09 XBig12= 1.14D+00 1.53D-01. 177 vectors produced by pass 3 Test12= 2.87D-14 1.00D-09 XBig12= 7.41D-04 2.76D-03. 103 vectors produced by pass 4 Test12= 2.87D-14 1.00D-09 XBig12= 1.67D-07 2.84D-05. 11 vectors produced by pass 5 Test12= 2.87D-14 1.00D-09 XBig12= 1.96D-11 2.35D-07. 3 vectors produced by pass 6 Test12= 2.87D-14 1.00D-09 XBig12= 4.03D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 825 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.108 -34.058 370.783 18.872 5.400 190.243 617.802 -70.315 700.531 51.571 12.485 336.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15483.200S 2017-11-25T23:05:38.000+01:00 -100.69957 -88.09895 -14.04408 -13.98985 -13.98693 -9.96714 -9.96570 -9.95973 -9.94366 -9.94049 -9.94032 -9.92821 -9.92676 -9.92357 -9.91917 -9.91894 -9.91775 -9.91751 -9.91483 -9.91269 -9.91102 -9.90766 -9.90710 -9.90504 -9.90034 -9.89525 -9.88844 -9.88533 -9.87939 -9.17859 -7.70063 -7.00430 -6.99062 -6.99037 -5.72372 -5.71906 -5.70956 -0.89156 -0.86166 -0.82103 -0.80791 -0.78462 -0.76907 -0.73169 -0.72505 -0.70719 -0.70517 -0.69999 -0.67637 -0.67298 -0.65693 -0.63920 -0.61804 -0.61711 -0.59570 -0.57789 -0.56846 -0.55218 -0.55093 -0.54305 -0.53265 -0.51685 -0.50886 -0.49332 -0.46687 -0.46016 -0.44221 -0.43879 -0.43177 -0.42783 -0.42226 -0.41918 -0.41629 -0.40978 -0.40806 -0.40574 -0.39640 -0.39078 -0.38799 -0.38096 -0.37744 -0.37450 -0.36803 -0.36135 -0.35404 -0.35055 -0.34744 -0.34434 -0.34340 -0.33950 -0.33128 -0.32938 -0.32456 -0.32099 -0.31469 -0.31076 -0.30830 -0.30431 -0.29638 -0.29369 -0.29286 -0.28724 -0.27449 -0.27081 -0.26682 -0.26622 -0.26191 -0.25734 -0.23556 -0.22589 -0.20203 -0.17177 -0.16152 -0.15379 -0.05343 -0.04658 -0.04014 -0.01939 -0.01362 0.00576 0.02961 0.05332 0.06837 0.07516 0.07924 0.08294 0.08772 0.09345 0.09405 0.09774 0.10238 0.10739 0.11185 0.11501 0.11612 0.11959 0.12281 0.12707 0.12936 0.13389 0.13784 0.13976 0.14252 0.14725 0.15157 0.15550 0.15612 0.15891 0.16356 0.16616 0.16695 0.17553 0.17953 0.18228 0.18342 0.18756 0.19283 0.19900 0.20199 0.20575 0.20816 0.21009 0.21467 0.21748 0.22195 0.22629 0.22867 0.23153 0.23352 0.23856 0.24808 0.24980 0.25418 0.25698 0.26772 0.27242 0.27349 0.27659 0.27921 0.28305 0.28779 0.28804 0.29807 0.30081 0.30962 0.31173 0.31597 0.31838 0.32924 0.33374 0.33787 0.34187 0.34446 0.34933 0.35154 0.35498 0.35737 0.36411 0.36571 0.36697 0.37196 0.37410 0.37989 0.38397 0.38531 0.38678 0.38988 0.39248 0.39474 0.39785 0.40494 0.41065 0.41275 0.41622 0.42222 0.42704 0.43211 0.43595 0.43905 0.44118 0.44875 0.45025 0.45794 0.46309 0.46493 0.47126 0.47300 0.48427 0.49175 0.49386 0.50838 0.51101 0.51672 0.52294 0.52681 0.53336 0.54116 0.54747 0.55845 0.56902 0.57534 0.58732 0.59103 0.59582 0.60681 0.61201 0.61787 0.62757 0.63335 0.64032 0.66721 0.66761 0.68754 0.69472 0.69681 0.70060 0.72507 0.73361 0.74670 0.75855 0.77267 0.78377 0.79669 0.80643 0.83726 0.84268 0.86327 0.87305 0.87649 0.88757 0.89593 0.89968 0.92590 0.93232 0.93324 0.94045 0.94920 0.95734 0.95904 0.97016 0.97801 0.98025 0.98557 0.99744 0.99928 1.00457 1.02032 1.02702 1.04413 1.04788 1.05291 1.06199 1.08230 1.09083 1.09478 1.10907 1.11848 1.12243 1.12974 1.14060 1.14631 1.15298 1.15594 1.16682 1.17706 1.18307 1.19369 1.20690 1.21447 1.23021 1.23881 1.24779 1.24990 1.26702 1.28563 1.30035 1.32527 1.35291 1.36003 1.38675 1.41344 1.43274 1.43821 1.47743 1.51053 1.55802 1.58466 1.60965 1.63136 5.12390 5.16012 5.27062 5.87869 5.91182 5.91723 7.52010 8.82822 22.26814 22.32371 22.46640 22.51667 22.52437 22.55541 22.56385 22.56625 22.57299 22.59001 22.59644 22.60509 22.63921 22.66028 22.66512 22.67184 22.68259 22.68491 22.69194 22.69342 22.70115 22.70777 22.78347 22.78719 31.54167 31.55805 31.56781 191.79071 217.73092 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 53 54 55 56 57 58 59 Cl S N N N 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 H H H H H H H H H H H H H H -0.073366 0.218183 -0.115632 -0.065958 -0.235535 -0.097791 -0.138324 -0.418215 -0.411067 -0.411439 -0.395039 -0.402753 -0.386387 -0.397876 -0.606511 -0.365159 -0.513454 0.546711 0.491558 -0.378990 -0.335619 -0.243317 -0.317363 -0.261289 -0.277322 -0.146437 -0.269092 -0.281995 -0.254158 0.200915 0.211745 0.189719 0.195328 0.206688 0.187150 0.219490 0.179119 0.186338 0.217191 0.193494 0.240699 0.205380 0.200661 0.188397 0.207259 0.222859 0.223164 0.185226 0.246163 0.219646 0.243464 0.240798 0.267210 0.254856 0.248115 0.244077 0.226683 0.259404 0.232402 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 Cl S N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.073366 0.218183 -0.115632 -0.065958 -0.235535 0.103123 0.073421 -0.033167 -0.017229 -0.012830 0.008491 0.031439 0.019654 -0.002220 0.024738 0.100650 -0.029192 0.546711 0.491558 -0.378990 -0.335619 0.023893 -0.062507 -0.013174 -0.033245 -0.146437 -0.042409 -0.022592 -0.021756 0.00000 -1.65396106e+00 -1.21389207e-01 -2.06520221e-01 3.72107784e+02 -3.40582276e+01 3.70782901e+02 1.88722212e+01 5.39982920e+00 1.90243236e+02 -21.7356 -5.0368 -0.0020 -0.0017 0.0005 2.9509 5.1093 10.7404 20.1810 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.3036 9.7538 19.3832 34.6578 43.6238 55.5512 79.6201 82.1344 122.9989 142.2766 150.8451 155.9222 158.0493 200.9820 210.2752 231.0152 238.6660 244.3171 251.4036 277.5448 283.4658 302.1788 315.2096 316.8684 320.3732 352.9383 368.1166 376.4881 386.1903 399.0083 419.2859 421.7087 424.9877 428.1220 445.3921 448.7742 474.4191 507.8104 521.4052 539.4335 555.6501 575.2868 604.2368 639.4357 663.2157 671.8603 678.3674 690.3612 707.7444 722.3244 727.5671 749.6013 752.5028 771.4950 787.3026 794.5196 797.5305 830.0176 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