Gaussian 09 GINC-KIMIK2105 CBGUSER 000118402 EM64L-G09RevD.01 28-Aug-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 267.64499999999987 0 1 AuxInfo=1/0/N:17,18,6,8,4,10,3,12,5,14,7,15,9,16,11,19,13,20,1,2/E:(1,2)/CRV:18.3,20.1/rA:55ClO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s13;s13;s16;s1s2s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25722.inp" -scrdir="/scratch/" chk=000118402.chk nprocshared=8 mem=21GB #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 000118402 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 35 16 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 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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 1 2 3 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 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 17 18 41 15 42 43 16 44 45 19 46 47 48 49 50 51 52 53 20 54 55 1.7386 1.2284 1.5301 1.5306 1.0971 1.0971 1.5303 1.0965 1.0965 1.5328 1.0974 1.0973 1.5298 1.0967 1.0967 1.533 1.0975 1.0974 1.5334 1.097 1.0969 1.5319 1.0953 1.0967 1.534 1.0975 1.0974 1.5411 1.0974 1.0972 1.5311 1.0968 1.0969 1.5292 1.5304 1.0974 1.5328 1.0967 1.0969 1.5327 1.0975 1.0974 1.5265 1.0975 1.0977 1.0952 1.0939 1.0956 1.0954 1.0951 1.0952 1.5143 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 17 17 18 12 12 12 15 15 42 14 14 14 16 16 44 15 15 15 19 19 46 13 13 13 48 48 49 13 13 13 51 51 52 16 16 16 20 20 54 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 18 18 18 19 19 19 19 19 19 20 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 17 18 41 18 41 41 15 42 43 42 43 43 16 44 45 44 45 45 19 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 20 54 55 54 55 55 2 19 19 113.7791 109.179 109.3957 108.79 108.7756 106.6786 110.6811 109.6466 109.5522 109.7758 109.8296 107.2905 115.8715 108.7896 108.5752 108.3708 108.5229 106.2998 111.5861 109.5612 109.7479 109.4119 109.3202 107.1065 116.192 108.243 108.5503 108.7245 108.4432 106.248 113.4483 109.1583 109.497 108.9438 108.8109 106.7651 113.6721 107.4328 109.1327 109.9382 109.486 106.9466 115.6187 108.7544 108.493 108.4179 108.8031 106.3682 113.0232 109.2053 108.8403 109.592 109.2668 106.7148 113.4658 109.1647 108.7335 109.3659 109.1218 106.7708 112.5044 109.9441 108.5992 109.7034 108.1454 107.8109 113.2488 109.225 109.2779 109.2104 108.8636 106.8127 115.4435 108.5438 108.8039 108.6456 108.6319 106.4017 113.529 108.7744 108.5885 109.7593 109.5036 106.435 111.2916 111.5566 110.7286 108.345 107.8844 106.8509 111.2842 110.8644 110.7959 108.0432 108.0411 107.6723 110.4711 110.0803 109.8696 108.6001 108.8467 108.9352 125.8458 112.8707 121.2716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 18 18 18 41 41 41 11 11 11 17 17 17 41 41 41 12 12 12 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 16 16 54 54 55 55 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 17 18 41 17 18 41 17 18 41 15 42 43 15 42 43 15 42 43 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 16 44 45 16 44 45 16 44 45 19 46 47 19 46 47 19 46 47 20 54 55 20 54 55 20 54 55 1 2 1 2 1 2 -179.2196 -57.9702 59.5258 59.05 -179.7006 -62.2046 -57.3485 63.901 -178.603 -177.6619 -55.319 59.9639 -55.7159 66.6269 -178.0901 60.1242 -177.533 -62.25 -178.7589 59.9156 -57.4219 60.0681 -61.2574 -178.595 -57.6685 -178.994 63.6685 -177.3383 60.0584 -54.862 60.0975 -62.5058 -177.4262 -54.9364 -177.5397 67.5399 -178.0677 60.2438 -56.3039 -56.6556 -178.344 65.1082 60.3473 -61.3412 -177.8889 -176.4981 -54.6331 60.9812 -54.1477 67.7173 -176.6684 60.9694 -177.1657 -61.5514 -176.5977 -54.3991 60.9021 -54.7896 67.4091 -177.2897 61.2564 -176.545 -61.2438 179.4272 57.1618 -58.984 58.9635 -63.3019 -179.4477 -58.247 179.4877 63.3418 -177.5713 60.1814 -55.9497 60.0511 -62.1963 -178.3274 -55.2359 -177.4833 66.3857 -60.0003 177.414 59.6757 62.0484 -60.5372 -178.2755 178.6515 56.0659 -61.6724 176.6413 -61.415 55.104 -61.223 60.7207 177.2397 55.237 177.1806 -66.3004 -53.8529 67.2887 -173.8456 68.8681 -169.9902 -51.1246 -173.7921 -52.6505 66.2152 62.4347 -177.2858 -57.796 -61.7903 58.4891 177.979 -179.3391 -59.0596 60.4302 179.4736 -58.3156 57.0788 57.5218 179.7326 -64.873 -58.7567 63.4541 178.8484 177.2318 -60.2575 55.1844 55.0754 177.5862 -66.9719 -60.2818 62.229 177.6709 -179.4154 -59.4839 60.4819 58.6198 178.5513 -61.4829 -57.8777 62.0538 -177.9805 -177.3426 1.4769 61.8395 -119.341 -56.6275 122.192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 319 330 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 55 55 55 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= 18915 NPrTT= 91475 LenC2= 11973 LenP2D= 36448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.02D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00244 0.00282 0.00317 0.00326 0.00330 0.00339 0.00340 0.00347 0.00360 0.00365 0.00370 0.00376 0.00412 0.00472 0.00483 0.00572 0.03349 0.03430 0.03431 0.03433 0.03441 0.03446 0.03450 0.03462 0.03465 0.03478 0.03509 0.03626 0.03682 0.03754 0.03869 0.04555 0.04735 0.04777 0.04787 0.04793 0.04797 0.04798 0.04800 0.04805 0.04807 0.04813 0.04826 0.04865 0.04912 0.04998 0.05056 0.05107 0.05460 0.05471 0.05557 0.05604 0.08180 0.08361 0.08392 0.08415 0.08424 0.08438 0.08449 0.08453 0.08460 0.08467 0.08479 0.08484 0.08704 0.09388 0.10617 0.12088 0.12213 0.12254 0.12263 0.12271 0.12283 0.12291 0.12302 0.12307 0.12310 0.12323 0.12435 0.12585 0.13289 0.15973 0.16001 0.16003 0.16007 0.16047 0.16088 0.16977 0.17284 0.21420 0.21676 0.21865 0.21905 0.21908 0.21909 0.21911 0.21911 0.21947 0.21954 0.22030 0.22259 0.23327 0.24710 0.25906 0.26372 0.28610 0.28915 0.29072 0.29153 0.29161 0.29178 0.29199 0.29317 0.29325 0.29368 0.29392 0.29421 0.29531 0.29722 0.29816 0.29946 0.31039 0.33497 0.33922 0.33951 0.33957 0.33960 0.33965 0.33971 0.33973 0.33975 0.33979 0.33985 0.33992 0.34003 0.34005 0.34010 0.34021 0.34024 0.34030 0.34033 0.34043 0.34049 0.34054 0.34064 0.34069 0.34088 0.34121 0.34177 0.34196 0.34202 0.34210 0.34223 0.34252 0.34279 0.34413 0.35344 0.89749 RFO step: Lambda=-3.63366712D-09. 1 2 0.00064542 0.00000029 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 3.64521 2.31048 2.91996 2.92018 2.09821 2.09833 2.92013 2.09819 2.09856 2.92001 2.09844 2.09828 2.92005 2.09827 2.09815 2.92103 2.09840 2.09835 2.92011 2.09850 2.09811 2.92107 2.09521 2.09893 2.92043 2.09798 2.09791 2.93419 2.10004 2.09871 2.92003 2.09802 2.09801 2.92590 2.92436 2.10093 2.92054 2.09737 2.09723 2.91969 2.09775 2.09765 2.91631 2.09178 2.09161 2.09344 2.08783 2.09033 2.09302 2.09034 2.09060 2.85374 2.09390 2.09349 1.97801 1.90620 1.90822 1.90691 1.90686 1.85350 1.98051 1.90761 1.90521 1.90642 1.90660 1.85320 1.97984 1.90642 1.90672 1.90610 1.90715 1.85335 1.97701 1.90703 1.90728 1.90916 1.90571 1.85358 1.97843 1.90676 1.90767 1.90661 1.90702 1.85317 1.98069 1.90424 1.90789 1.90706 1.90644 1.85319 1.97253 1.90008 1.90609 1.91927 1.90600 1.85620 1.97562 1.90778 1.90718 1.90613 1.90904 1.85416 2.00641 1.90884 1.89564 1.89863 1.89413 1.85417 1.97839 1.90412 1.90760 1.90805 1.90729 1.85429 1.95773 1.92802 1.87866 1.92627 1.88500 1.88560 1.97338 1.90823 1.90724 1.90735 1.90879 1.85510 1.96908 1.90635 1.90437 1.91192 1.91233 1.85635 1.94552 1.91695 1.91687 1.91248 1.91303 1.85691 1.92736 1.95494 1.93600 1.88315 1.88037 1.87933 1.93052 1.94279 1.94272 1.87991 1.88081 1.88456 1.98491 1.94527 1.94539 1.87188 1.87292 1.83522 2.08536 1.92511 2.27272 -3.12410 -0.99174 1.02825 1.02881 -3.12201 -1.10203 -0.99243 1.13994 -3.12327 -3.12147 -0.99083 1.02951 -0.99159 1.13905 -3.12380 1.02929 -3.12326 -1.10292 -3.09839 1.05171 -0.96956 1.05176 -1.08132 -3.10259 -0.96833 -3.10141 1.16050 -3.13310 1.01951 -1.00133 1.01927 -1.11130 -3.13214 -1.00113 -3.13170 1.13064 -3.10790 1.04442 -0.97517 -0.97601 -3.10687 1.15672 1.04558 -1.08528 -3.10488 -3.13010 -0.99213 1.02776 -0.99945 1.13852 -3.12477 1.02095 -3.12427 -1.10437 -3.08047 -0.95169 1.07063 -0.95118 1.17761 -3.08326 1.06918 -3.08522 -1.06290 -3.05788 1.08397 -0.93255 1.09809 -1.04325 -3.05977 -0.93251 -3.07385 1.19282 -3.10133 1.05138 -0.96930 1.05215 -1.07832 -3.09901 -0.97029 -3.10076 1.16174 -1.10911 3.01704 0.96207 1.03769 -1.11934 3.10887 3.04792 0.89089 -1.16408 -3.09821 -0.96906 1.05468 -0.96993 1.15922 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-0.00029 -0.00027 -0.00027 -0.00027 -0.00027 -0.00027 -0.00028 0.00004 0.00009 0.00008 0.00004 0.00009 0.00007 0.00004 0.00009 0.00007 -0.00012 -0.00014 -0.00012 -0.00011 -0.00013 -0.00012 -0.00011 -0.00013 -0.00011 0.00020 0.00019 0.00015 0.00016 0.00015 0.00011 0.00018 0.00017 0.00013 0.00015 0.00015 0.00016 0.00015 0.00015 0.00017 0.00017 0.00016 0.00018 0.00012 0.00012 0.00012 0.00015 0.00014 0.00014 0.00016 0.00016 0.00016 0.00010 0.00010 0.00009 0.00013 0.00013 0.00012 0.00013 0.00014 0.00012 0.00004 0.00002 0.00003 0.00004 0.00001 0.00002 0.00004 0.00002 0.00003 0.00012 0.00015 0.00010 0.00013 0.00016 0.00011 0.00012 0.00015 0.00010 0.00017 0.00023 0.00012 0.00017 0.00023 0.00012 0.00018 0.00024 0.00013 0.00009 0.00009 0.00005 0.00005 0.00012 0.00012 3.64525 2.31047 2.91994 2.92018 2.09821 2.09832 2.92010 2.09819 2.09856 2.92001 2.09844 2.09827 2.92002 2.09827 2.09815 2.92102 2.09839 2.09834 2.92012 2.09850 2.09810 2.92105 2.09521 2.09892 2.92042 2.09797 2.09790 2.93417 2.10003 2.09871 2.92000 2.09802 2.09801 2.92592 2.92435 2.10092 2.92054 2.09736 2.09723 2.91968 2.09774 2.09765 2.91628 2.09178 2.09162 2.09343 2.08783 2.09032 2.09301 2.09034 2.09059 2.85367 2.09391 2.09350 1.97805 1.90623 1.90819 1.90690 1.90683 1.85349 1.98048 1.90760 1.90522 1.90643 1.90662 1.85318 1.97983 1.90644 1.90672 1.90611 1.90712 1.85336 1.97704 1.90703 1.90729 1.90914 1.90571 1.85356 1.97846 1.90676 1.90764 1.90662 1.90701 1.85317 1.98068 1.90427 1.90789 1.90705 1.90642 1.85320 1.97253 1.90008 1.90609 1.91928 1.90600 1.85620 1.97563 1.90777 1.90718 1.90612 1.90904 1.85415 2.00637 1.90884 1.89566 1.89862 1.89417 1.85417 1.97839 1.90411 1.90758 1.90806 1.90729 1.85429 1.95768 1.92806 1.87866 1.92629 1.88498 1.88562 1.97337 1.90825 1.90726 1.90735 1.90878 1.85510 1.96908 1.90636 1.90436 1.91191 1.91235 1.85636 1.94557 1.91692 1.91684 1.91249 1.91304 1.85689 1.92736 1.95492 1.93601 1.88315 1.88037 1.87933 1.93054 1.94279 1.94273 1.87990 1.88080 1.88455 1.98494 1.94526 1.94538 1.87191 1.87294 1.83513 2.08535 1.92509 2.27275 -3.12420 -0.99184 1.02812 1.02867 -3.12215 -1.10219 -0.99255 1.13981 -3.12341 -3.12159 -0.99094 1.02943 -0.99165 1.13900 -3.12382 1.02919 -3.12335 -1.10298 -3.09898 1.05113 -0.97012 1.05119 -1.08188 -3.10313 -0.96890 -3.10197 1.15996 -3.13299 1.01960 -1.00124 1.01936 -1.11124 -3.13207 -1.00105 -3.13164 1.13071 -3.10838 1.04395 -0.97567 -0.97648 -3.10734 1.15623 1.04506 -1.08580 -3.10541 -3.13029 -0.99232 1.02758 -0.99962 1.13836 -3.12493 1.02079 -3.12442 -1.10453 -3.08075 -0.95198 1.07034 -0.95144 1.17734 -3.08353 1.06891 -3.08550 -1.06318 -3.05784 1.08406 -0.93247 1.09813 -1.04316 -3.05970 -0.93247 -3.07376 1.19289 -3.10145 1.05125 -0.96942 1.05204 -1.07846 -3.09912 -0.97040 -3.10089 1.16163 -1.10891 3.01723 0.96221 1.03785 -1.11919 3.10898 3.04810 0.89106 -1.16396 -3.09807 -0.96892 1.05484 -0.96978 1.15937 -3.10005 1.05293 -3.10111 -1.07735 -1.03494 1.06438 -3.11838 1.12309 -3.06077 -0.96035 -3.10234 -1.00301 1.09741 1.08708 -3.10677 -1.00335 -1.08801 1.00133 3.10475 3.13782 -1.05603 1.04739 -3.11751 -0.98679 1.03581 1.03602 -3.11644 -1.09384 -0.98809 1.14263 -3.11795 -3.12310 -1.00002 1.03636 1.03249 -3.12761 -1.09124 -0.99774 1.12534 -3.12147 -3.13406 -1.01542 1.02904 1.02348 -3.14107 -1.09661 -1.00812 1.11051 -3.12821 -3.13345 0.00856 0.99072 -2.15046 -0.97351 2.16850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002156 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.441066e-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 1 2 3 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 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 17 18 41 15 42 43 16 44 45 19 46 47 48 49 50 51 52 53 20 54 55 1.929 1.2227 1.5452 1.5453 1.1103 1.1104 1.5453 1.1103 1.1105 1.5452 1.1104 1.1104 1.5452 1.1104 1.1103 1.5457 1.1104 1.1104 1.5453 1.1105 1.1103 1.5458 1.1087 1.1107 1.5454 1.1102 1.1102 1.5527 1.1113 1.1106 1.5452 1.1102 1.1102 1.5483 1.5475 1.1118 1.5455 1.1099 1.1098 1.545 1.1101 1.11 1.5432 1.1069 1.1068 1.1078 1.1048 1.1062 1.1076 1.1062 1.1063 1.5101 1.108 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 17 17 18 12 12 12 15 15 42 14 14 14 16 16 44 15 15 15 19 19 46 13 13 13 48 48 49 13 13 13 51 51 52 16 16 16 20 20 54 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 18 18 18 19 19 19 19 19 19 20 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 17 18 41 18 41 41 15 42 43 42 43 43 16 44 45 44 45 45 19 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 20 54 55 54 55 55 2 19 19 113.3319 109.2173 109.3329 109.2581 109.2548 106.1979 113.4746 109.2979 109.1602 109.2296 109.2399 106.1804 113.4366 109.2296 109.2473 109.2116 109.2716 106.189 113.2745 109.2648 109.2789 109.3869 109.1894 106.2022 113.3556 109.2492 109.3016 109.2406 109.2645 106.1786 113.4851 109.1052 109.3142 109.2666 109.2308 106.1801 113.0179 108.8665 109.2111 109.9663 109.206 106.3527 113.1947 109.3077 109.2731 109.2131 109.38 106.2353 114.9588 109.3683 108.6123 108.7837 108.5258 106.2359 113.3535 109.0979 109.2975 109.3232 109.2794 106.2431 112.1699 110.4672 107.6392 110.3672 108.0025 108.0372 113.0664 109.3336 109.277 109.2831 109.3659 106.2894 112.8202 109.2261 109.1122 109.5452 109.5685 106.3612 111.4701 109.833 109.8283 109.5769 109.6087 106.3931 110.4296 112.0097 110.9248 107.8963 107.7373 107.6774 110.6104 111.3139 111.3098 107.7107 107.7623 107.9773 113.7267 111.4555 111.4627 107.2507 107.3103 105.1501 119.4822 110.3006 130.2173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 18 18 18 41 41 41 11 11 11 17 17 17 41 41 41 12 12 12 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 16 16 54 54 55 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 17 18 41 17 18 41 17 18 41 15 42 43 15 42 43 15 42 43 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 16 44 45 16 44 45 16 44 45 19 46 47 19 46 47 19 46 47 20 54 55 20 54 55 20 54 55 1 2 1 2 1 -178.9978 -56.8222 58.9141 58.9464 -178.878 -63.1416 -56.8621 65.3135 -178.9501 -178.8469 -56.7705 58.9866 -56.8138 65.2626 -178.9803 58.974 -178.9497 -63.1925 -177.5249 60.2584 -55.5518 60.2615 -61.9552 -177.7654 -55.4812 -177.6979 66.492 -179.5136 58.4138 -57.372 58.4 -63.6726 -179.4584 -57.3606 -179.4332 64.781 -178.0697 59.841 -55.8734 -55.921 -178.0103 66.2753 59.9072 -62.1821 -177.8965 -179.3416 -56.8451 58.8865 -57.2642 65.2323 -179.0361 58.4961 -179.0074 -63.2758 -176.4979 -54.5277 61.3427 -54.4983 67.4718 -176.6577 61.2595 -176.7703 -60.8998 -175.2036 62.1069 -53.4311 62.9157 -59.7738 -175.3118 -53.4288 -176.1184 68.3436 -177.6932 60.2396 -55.5369 60.2837 -61.7835 -177.56 -55.5935 -177.6607 66.5628 -63.5476 172.8637 55.1223 59.4551 -64.1336 178.1251 174.6331 51.0443 -66.697 -177.5146 -55.5232 60.4287 -55.573 66.4185 -177.6296 60.319 -177.6896 -61.7377 -59.3047 60.9779 -178.6767 64.34 -175.3774 -55.032 -177.7601 -57.4775 62.8679 62.2795 -178.0106 -57.4926 -62.3454 57.3645 177.8825 179.7761 -60.5141 60.0039 -178.6228 -56.54 59.3459 59.3574 -178.5598 -62.6738 -56.616 65.4668 -178.6472 -178.9474 -57.305 59.3733 59.1496 -179.2081 -62.5297 -57.1734 64.469 -178.8527 -179.578 -58.1925 58.9529 58.6312 -179.9832 -62.8379 -57.7714 63.6141 -179.2406 -179.5382 0.4851 56.7611 -123.2155 -55.7846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 267.64499999999987 AuxInfo=1/0/N:17,18,6,8,4,10,3,12,5,14,7,15,9,16,11,19,13,20,1,2/E:(1,2)/CRV:18.3,20.1/rA:55ClO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s13;s13;s16;s1s2s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5421873 0.0309292 0.0306970 -9.89128 -9.88936 -9.88646 -9.88362 -9.88054 -9.87951 -9.87929 -9.87895 -9.87761 -9.87694 -9.87653 -9.87625 -9.87597 -9.86952 -9.86941 -9.20341 -7.02766 -7.01681 -7.01449 -1.00745 -0.81432 -0.74607 -0.73760 -0.73162 -0.71784 -0.70072 -0.67878 -0.65347 -0.62529 -0.60858 -0.59457 -0.56458 -0.53689 -0.52126 -0.51468 -0.51062 -0.50539 -0.49745 -0.49164 -0.45368 -0.44615 -0.43416 -0.42543 -0.41583 -0.41015 -0.40322 -0.39028 -0.38701 -0.38026 -0.37544 -0.37293 -0.36657 -0.35841 -0.35425 -0.34466 -0.33850 -0.33380 -0.33179 -0.32158 -0.31649 -0.31102 -0.30432 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0.00360 0.36044 0.00441 0.68837 0.15962 0.50629 0.23077 -0.31939 0.44189 0.37776 -0.01349 0.50327 -0.96970 -0.13050 0.51699 -0.26086 -0.48643 0.29695 -0.38625 -0.14671 0.06620 0.98258 -0.10489 -0.36160 -0.29333 -0.40211 -0.66768 1.06007 0.03490 0.61425 0.86618 -0.83108 -0.05469 -0.96632 0.51378 -0.19704 -0.77411 -0.36475 0.11999 -0.51249 -0.29854 0.23496 0.57526 -0.55153 0.52422 -0.11525 0.40826 0.26876 0.39453 0.51488 0.44115 -0.85780 0.10351 -0.32115 -0.44865 -0.44235 -0.29317 0.32874 -0.19460 -0.07611 0.15979 -0.11386 -0.04997 0.01098 0.04134 -0.11164 -0.00656 -0.02491 -0.03496 0.04263 -0.05037 0.05388 0.05627 0.02855 0.04269 0.03782 0.01259 -0.00450 -0.01454 0.00684 0.00275 -0.00459 -0.00144 -0.00096 0.00882 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 2.2379 -1.9341 -0.3600 2.9796 -176.3501 -139.8374 -131.3753 17.7276 1.3325 -1.1755 -27.1625 9.3502 17.8123 17.7276 1.3325 -1.1755 599.6562 14.7328 1.3349 60.2427 -168.3112 -34.2501 23.4166 7.3632 -1.7618 7.0914 -49404.7117 -642.3018 -273.4897 1242.6716 4.8872 -129.6718 -9.7653 -50.8417 5.2781 -7568.6674 -6965.9365 -143.8243 -59.3215 -25.2597 -50.4602 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 0 267.64499999999987 AuxInfo=1/0/N:17,18,6,8,4,10,3,12,5,14,7,15,9,16,11,19,13,20,1,2/E:(1,2)/CRV:18.3,20.1/rA:55ClO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s13;s13;s16;s1s2s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3249613 0.0302361 0.0299794 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= 233 234 234 234 234 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 18915 NPrTT= 91475 LenC2= 11875 LenP2D= 36044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.05D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 227 228 229 230 230 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1240.35416681243 -1240.20130985204 0.152856960394 -1240.73318839566 -0.531878543625 -1240.84187156491 -0.108683169249 -1241.00905600053 -0.167184435625 -1241.02527012190 -0.016214121367 -1241.02619379712 -0.000923675215 -1241.02626408864 -0.000070291523 -1241.02603323321 0.000230855431 -1241.02603170134 0.000001531864 -1241.02603377334 -0.000002071999 -1241.02603382865 -0.000000055305 -1241.02603388592 -0.000000057266 -1241.02603388699 -0.000000001074 -1241.02603388705 -0.000000000062 -1241.02603389 15 1.236504384781e+03 -5.804206839051e+03 1.877769396030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115455. IVT= 254404 IEndB= 254404 NGot= 2818572288 MDV= 2066315514 LenX= 2066315514 LenY= 2066237789 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.80448140e-01 -7.60918056e-01 -1.41639118e-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 17 8 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 1 1 1 1 1 -0.047909060 -0.022566349 -0.004217730 -0.017109777 0.014923803 0.001120527 0.007945248 -0.000773808 0.000245848 0.003016741 0.009202622 0.001819229 0.004691270 -0.006102415 -0.002537147 -0.003834107 -0.008398292 -0.002151250 -0.003022405 0.007711326 0.000273933 -0.007479070 0.001290296 0.001240922 -0.007634877 -0.000943409 0.002204720 -0.000962623 0.002060710 0.001319803 -0.002303471 -0.007319150 -0.003805987 0.003268259 -0.000163754 -0.001644179 0.001061013 0.005758382 0.005444051 -0.003565647 0.000686269 0.000411828 -0.002423184 -0.005686471 -0.000550706 0.011041408 0.004956890 -0.000113185 -0.000359892 -0.004692078 -0.002071576 0.002122761 0.001431539 -0.003600381 0.003944438 0.005767687 0.001474541 0.054643971 0.014694511 0.004786063 -0.000847911 0.004256032 0.007348198 -0.001216014 0.006957503 -0.004587455 -0.000318255 -0.004066620 -0.006941108 0.000024214 -0.006615360 0.004616161 -0.000117218 -0.007750374 0.004507307 -0.000128836 -0.004516004 -0.007831745 0.000074986 0.006576948 -0.004805029 0.000590158 0.004094876 0.006852392 0.000705119 0.004009208 0.007871707 -0.000583870 0.008249753 -0.004093041 0.000815431 -0.006785020 0.005057044 0.000804942 -0.004648861 -0.007004168 0.001708288 -0.007815795 0.003622695 0.000750981 -0.003429009 -0.007953810 0.000508909 0.005232397 0.006818418 -0.000687942 0.006513837 -0.005432986 0.001014560 0.002276982 0.008018686 0.000424543 0.007047592 -0.004032686 -0.000026522 -0.006348143 0.005575287 -0.000633143 -0.005564123 -0.006835522 -0.001145659 -0.002039234 -0.008390645 0.000120962 0.005231495 0.006754863 0.000516838 0.006543350 -0.005248213 0.000969159 -0.005189441 -0.007141930 0.000948472 -0.007145961 0.005353476 -0.001798796 0.003812042 0.004589970 -0.001448052 0.005210489 -0.002953652 -0.001062423 0.001733397 0.007319777 -0.005139184 -0.005317272 -0.000199091 0.006626972 -0.002530605 -0.000271296 0.000045182 0.001930151 0.007058268 0.006824860 -0.002560520 -0.000776350 0.000231672 0.006903237 -0.003280804 -0.001377074 -0.007456651 -0.005057450 -0.002306342 -0.008638603 0.001823409 0.054643971 0.007759507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1241.04522176909 -1241.04522851367 -0.000006744571 -1241.04522848781 0.000000025857 -1241.04522852139 -0.000000033584 -1241.04522852399 -0.000000002601 -1241.04522852470 -0.000000000711 -1241.04522852477 -0.000000000069 -1241.04522852 7 1.235342327245e+03 -5.762120455279e+03 1.857425314691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115455. IVT= 254404 IEndB= 254404 NGot= 2818572288 MDV= 2066315514 LenX= 2066315514 LenY= 2066237789 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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 -100.692848 -18.816766 -10.055251 -9.941917 -9.913928 -9.904852 -9.896740 -9.895035 -9.892548 -9.889397 -9.887453 -9.885945 -9.884981 -9.884200 -9.883687 -9.883324 -9.882438 -9.881634 -9.875419 -9.875023 -9.171566 -6.995797 -6.985295 -6.983661 -1.021501 -0.765965 -0.743307 -0.732680 -0.727222 -0.715407 -0.698878 -0.678039 -0.653329 -0.625439 -0.605833 -0.595697 -0.565652 -0.539563 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0.293598 0.301758 0.302624 0.306908 0.307697 0.309873 0.318905 0.321664 0.326595 0.334759 0.341252 0.345866 0.348049 0.356011 0.358352 0.370166 0.373488 0.379449 0.383242 0.385666 0.395255 0.402767 0.414030 0.416011 0.423710 0.428637 0.440384 0.448314 0.460981 0.466678 0.471982 0.478642 0.489044 0.496205 0.503988 0.506775 0.512370 0.517056 0.522095 0.528714 0.539508 0.548309 0.558209 0.562768 0.564777 0.580575 0.597997 0.616226 0.654532 0.665749 0.673548 0.726584 0.750664 0.760145 0.767232 0.791085 0.831174 0.839465 0.848289 0.860957 0.878552 0.893901 0.922016 0.936076 0.945312 0.958274 0.960551 0.962264 0.968461 0.977346 0.984673 0.988857 0.997146 1.009831 1.018534 1.023723 1.027005 1.035360 1.053566 1.057053 1.064394 1.080414 1.092665 1.098947 1.105870 1.117491 1.131226 1.136404 1.143581 1.147169 1.160312 1.168063 1.171528 1.172068 1.177301 1.185363 1.187853 1.207635 1.211909 1.248148 1.254199 1.274336 1.300230 1.325856 1.363404 1.368650 1.420929 1.475065 1.530574 1.575982 1.580989 5.883388 5.904339 5.924008 8.738161 22.379557 22.480849 22.508493 22.538099 22.559915 22.579098 22.598530 22.618113 22.635915 22.641284 22.650916 22.663457 22.673603 22.681494 22.688077 22.693241 22.695972 22.698951 41.458482 217.622859 137.016943 29.116092 15.956928 15.955886 15.957811 15.958074 15.958054 15.960165 15.958085 15.958095 15.958097 15.958111 15.958105 15.958130 15.958131 15.957987 15.957970 15.957903 15.957084 15.957310 21.398322 20.481245 20.495747 20.497462 2.732250 2.073299 1.921636 1.359833 1.420562 1.426598 1.429004 1.438989 1.455735 1.477046 1.337548 1.496942 1.504784 1.430213 1.270004 1.223839 1.249309 1.238590 1.917717 1.238571 0.934779 1.710578 0.846215 0.871471 2.007787 0.933381 0.978094 1.047417 1.041975 1.239578 1.160192 1.146704 1.205252 1.234596 1.163204 1.199259 1.189196 1.214454 1.049952 1.161289 1.131053 1.212721 1.123231 1.213398 1.341773 1.112292 1.172883 1.113628 1.163186 1.113770 1.159741 1.717091 1.081484 2.344511 1.035728 1.236944 1.192807 1.869198 2.530571 1.579575 2.176132 2.862465 1.082473 1.027665 0.970493 0.956725 0.992021 0.952428 1.027087 1.092550 1.072837 1.044281 1.040185 1.022858 1.208028 1.079095 1.222388 1.125336 1.303369 1.023852 1.081179 1.368112 0.947286 1.059847 1.179422 1.230051 1.047646 1.221536 1.120473 1.219000 1.141299 1.161478 1.172233 1.127036 1.145532 1.120320 1.117877 1.136296 1.077391 1.292670 1.247280 1.260275 1.492363 1.333011 1.195438 1.489887 1.619538 1.361943 1.465225 1.620087 1.359426 1.465447 1.595037 1.367592 1.161546 1.618382 1.676101 1.568577 1.200063 1.418975 1.589737 1.134184 1.301267 1.415649 1.084281 1.522233 1.442369 1.456158 1.616638 1.450951 1.365476 1.621557 1.679488 1.543721 1.949832 1.549476 1.649509 1.549637 1.670057 1.479644 1.710737 1.891420 2.153001 2.316805 2.315966 1.863703 1.979600 2.130985 2.360086 1.763674 2.353317 2.468819 2.232099 2.425617 2.410329 2.833205 2.933343 2.580960 1.883091 2.211003 1.344826 1.707207 1.461109 1.406967 1.855282 2.163752 2.901692 2.063740 3.097175 2.192835 2.708777 2.656120 2.692108 2.328306 2.523333 3.051209 2.898223 2.840131 2.996564 2.393645 2.902041 2.993161 3.118862 3.147509 2.945368 2.641173 3.102851 3.140405 3.140168 2.516136 3.105651 3.069782 3.032234 2.936628 2.835988 2.981521 2.855641 2.641442 3.001344 2.688584 2.606567 2.677096 2.800817 2.660764 2.606610 2.593550 2.594436 2.597726 2.654334 2.560411 2.589112 2.582872 2.590785 2.571604 2.600547 2.581664 2.634819 2.649075 2.680735 2.714133 2.741996 2.714674 2.743702 2.869213 2.776250 2.781575 2.802333 2.833636 4.902253 3.002934 16.521469 16.522458 16.574117 34.799284 57.406787 57.416365 57.415864 57.416307 57.415604 57.413989 57.411106 57.406588 57.400309 57.397637 57.393165 57.389239 57.383212 57.378158 57.374817 57.372532 57.373829 57.373272 105.846868 561.813967 1.235342327245D+03 PT4644S 2017-08-28T16:15:59.000+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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 0.74385 1.22400 0.97472 1.00997 1.09403 0.90251 1.79105 1.79768 1.79972 0.22768 0.22712 0.22763 0.77989 0.86488 0.88350 0.66951 0.83018 0.93025 1.13256 0.85910 0.98447 0.84969 1.30898 1.08055 0.97896 0.40037 0.18206 0.33683 1.17427 0.81419 0.72503 0.60277 0.86687 0.88678 0.91991 0.04669 0.14699 0.21120 1.17426 0.81419 0.72523 0.60315 0.86744 0.88599 0.92061 0.05020 0.14130 0.21983 1.17426 0.81418 0.72463 0.60370 0.86650 0.88786 0.91872 0.04810 0.15329 0.20619 1.17426 0.81419 0.72525 0.60284 0.86749 0.88569 0.92078 0.04807 0.14187 0.21662 1.17427 0.81418 0.72414 0.60689 0.86594 0.88868 0.91747 0.04312 0.15461 0.20274 1.17427 0.81419 0.72476 0.60452 0.86657 0.88611 0.92039 0.04938 0.14641 0.21649 1.17425 0.81418 0.72445 0.60747 0.86607 0.89343 0.91705 0.04278 0.15533 0.20133 1.17427 0.81419 0.72462 0.60534 0.86535 0.88503 0.92111 0.04716 0.14826 0.20847 1.17429 0.81417 0.72575 0.61350 0.86524 0.88725 0.91526 0.04231 0.14984 0.21025 1.17427 0.81419 0.72497 0.60456 0.86503 0.88554 0.92236 0.04730 0.14436 0.21101 1.17431 0.81417 0.72619 0.52624 0.86138 0.85925 0.90164 0.02534 0.01169 0.11903 1.17426 0.81420 0.72519 0.60510 0.86285 0.88654 0.92464 0.04534 0.14047 0.21231 1.17426 0.81419 0.72357 0.61029 0.86481 0.88765 0.92130 0.04440 0.14854 0.19188 1.17424 0.81422 0.72405 0.61060 0.85201 0.89317 0.93604 0.03412 0.11229 0.22587 1.17423 0.81431 0.72696 0.68378 0.92314 0.89442 0.90415 0.23137 0.17766 0.20466 1.17424 0.81427 0.72701 0.68282 0.89424 0.90473 0.91916 0.18190 0.19673 0.23448 1.17424 0.81416 0.73080 0.60317 0.85151 0.90745 0.93828 0.01807 0.14958 0.24132 1.17468 0.81382 0.79985 0.49294 0.87886 0.88027 0.70257 0.08184 0.07181 0.19662 0.51941 0.28230 0.51943 0.28084 0.51940 0.27706 0.51939 0.27755 0.51940 0.28612 0.51944 0.28565 0.51942 0.27814 0.51943 0.27735 0.51919 0.28764 0.51944 0.28782 0.51947 0.28101 0.51958 0.27999 0.52110 0.27173 0.51934 0.28384 0.51934 0.28352 0.51935 0.28297 0.51825 0.28670 0.51946 0.28328 0.51928 0.28004 0.51916 0.28597 0.52243 0.27393 0.51877 0.27974 0.51866 0.28195 0.51906 0.28974 0.51924 0.28566 0.51617 0.26090 0.51592 0.26172 0.51463 0.27640 0.51768 0.25656 0.51547 0.27270 0.51492 0.27531 0.51613 0.27012 0.51637 0.26867 0.51001 0.22978 0.51009 0.22992 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 Cl O 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 H H H H H 0.021833 -0.113569 -0.394695 -0.402198 -0.397436 -0.397066 -0.392030 -0.403076 -0.396361 -0.393790 -0.397852 -0.393587 -0.019227 -0.390919 -0.380891 -0.376608 -0.734678 -0.729560 -0.428574 -0.093266 0.198284 0.199731 0.203547 0.203056 0.194482 0.194908 0.202440 0.203221 0.193170 0.192745 0.199518 0.200433 0.207170 0.196816 0.197147 0.197680 0.195046 0.197261 0.200676 0.194868 0.203637 0.201491 0.199384 0.191204 0.195107 0.222930 0.222363 0.208966 0.225765 0.211828 0.209772 0.213752 0.214961 0.260203 0.259984 0.00000 -9.90485 -9.89674 -9.89503 -9.89255 -9.88940 -9.88745 -9.88595 -9.88498 -9.88420 -9.88369 -9.88332 -9.88244 -9.88163 -9.87542 -9.87502 -9.17157 -6.99580 -6.98529 -6.98366 -1.02150 -0.76597 -0.74331 -0.73268 -0.72722 -0.71541 -0.69888 -0.67804 -0.65333 -0.62544 -0.60583 -0.59570 -0.56565 -0.53956 -0.52494 -0.51513 -0.50930 -0.50664 -0.49600 -0.48920 -0.45431 -0.43953 -0.43120 -0.42318 -0.41585 -0.41258 -0.40128 -0.38940 -0.38444 -0.38018 -0.37640 -0.37283 -0.36648 -0.35949 -0.35497 -0.34658 -0.33786 -0.33650 -0.32957 -0.32542 -0.31970 -0.31397 -0.30561 -0.30350 -0.29927 -0.29467 -0.29151 -0.28531 -0.28238 -0.27814 -0.27602 -0.27446 -0.27287 -0.27204 -0.27013 -0.26767 -0.26651 -0.26416 -0.25827 -0.24623 -0.09122 -0.03770 0.06647 0.07672 0.08234 0.08477 0.08632 0.08983 0.09625 0.10349 0.11097 0.11253 0.11866 0.12384 0.12556 0.12687 0.13761 0.13805 0.14330 0.14673 0.14739 0.14957 0.15131 0.15477 0.15794 0.16272 0.16755 0.17096 0.17379 0.17604 0.17850 0.18359 0.18449 0.18478 0.18949 0.19020 0.19766 0.19874 0.20174 0.20441 0.20636 0.20832 0.21491 0.21793 0.21922 0.22239 0.22940 0.23285 0.23633 0.23795 0.24607 0.25016 0.25627 0.26259 0.26444 0.27529 0.28168 0.28379 0.29145 0.29360 0.30176 0.30262 0.30691 0.30770 0.30987 0.31890 0.32166 0.32660 0.33476 0.34125 0.34587 0.34805 0.35601 0.35835 0.37017 0.37349 0.37945 0.38324 0.38567 0.39526 0.40277 0.41403 0.41601 0.42371 0.42864 0.44038 0.44831 0.46098 0.46668 0.47198 0.47864 0.48904 0.49620 0.50399 0.50678 0.51237 0.51706 0.52209 0.52871 0.53951 0.54831 0.55821 0.56277 0.56478 0.58058 0.59800 0.61623 0.65453 0.66575 0.67355 0.72658 0.75066 0.76014 0.76723 0.79108 0.83117 0.83947 0.84829 0.86096 0.87855 0.89390 0.92202 0.93608 0.94531 0.95827 0.96055 0.96226 0.96846 0.97735 0.98467 0.98886 0.99715 1.00983 1.01853 1.02372 1.02701 1.03536 1.05357 1.05705 1.06439 1.08041 1.09267 1.09895 1.10587 1.11749 1.13123 1.13640 1.14358 1.14717 1.16031 1.16806 1.17153 1.17207 1.17730 1.18536 1.18785 1.20763 1.21191 1.24815 1.25420 1.27434 1.30023 1.32586 1.36340 1.36865 1.42093 1.47507 1.53057 1.57598 1.58099 5.88339 5.90434 5.92401 8.73816 22.37956 22.48085 22.50849 22.53810 22.55991 22.57910 22.59853 22.61811 22.63591 22.64128 22.65092 22.66346 22.67360 22.68149 22.68808 22.69324 22.69597 22.69895 41.45848 217.62286 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 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262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 0.74386 1.22399 0.97476 1.01107 1.08628 0.92448 1.79194 1.79507 1.79988 0.22870 0.22828 0.22842 0.77867 0.82033 0.87646 0.78462 0.83740 0.97653 1.13260 0.85905 0.99011 0.84585 1.27850 1.08513 0.99581 0.38228 0.17782 0.34288 1.17431 0.81421 0.72339 0.61922 0.85930 0.88087 0.91083 0.05000 0.14907 0.20574 1.17431 0.81421 0.72339 0.61922 0.85932 0.88042 0.91116 0.04965 0.14837 0.20559 1.17431 0.81421 0.72340 0.61913 0.85952 0.88104 0.91035 0.05044 0.14994 0.20388 1.17431 0.81421 0.72338 0.61962 0.85914 0.87995 0.91203 0.05017 0.14725 0.20767 1.17431 0.81420 0.72308 0.62157 0.85922 0.88097 0.91041 0.04712 0.14981 0.20315 1.17431 0.81421 0.72341 0.61950 0.85909 0.87936 0.91264 0.04963 0.14641 0.20698 1.17430 0.81420 0.72321 0.62079 0.85981 0.88431 0.90933 0.05018 0.15719 0.19944 1.17431 0.81421 0.72337 0.62023 0.85870 0.87881 0.91402 0.05008 0.14423 0.20977 1.17433 0.81419 0.72419 0.62647 0.85910 0.88162 0.90610 0.04189 0.14852 0.19922 1.17431 0.81421 0.72339 0.62022 0.85839 0.87866 0.91458 0.04925 0.14436 0.20690 1.17436 0.81418 0.72480 0.54484 0.85401 0.85086 0.89354 0.02248 0.01348 0.12966 1.17430 0.81421 0.72336 0.62202 0.85682 0.87854 0.91736 0.04857 0.13999 0.21093 1.17430 0.81422 0.72291 0.62507 0.85572 0.88019 0.91743 0.04478 0.14086 0.19663 1.17428 0.81424 0.72348 0.62697 0.84314 0.88464 0.93425 0.04891 0.11308 0.21964 1.17427 0.81434 0.72553 0.69214 0.91567 0.88679 0.89657 0.23343 0.17604 0.20186 1.17428 0.81430 0.72541 0.69480 0.88758 0.89598 0.91323 0.18238 0.19479 0.23310 1.17427 0.81417 0.73104 0.61728 0.83273 0.90706 0.94045 -0.00562 0.15231 0.23538 1.17490 0.81371 0.80010 0.54574 0.85247 0.84718 0.66459 0.09353 0.06327 0.18652 0.51391 0.29243 0.51387 0.29226 0.51396 0.29175 0.51385 0.29336 0.51384 0.29361 0.51393 0.29278 0.51387 0.29142 0.51389 0.29221 0.51376 0.29296 0.51387 0.29465 0.51385 0.29305 0.51395 0.29120 0.51537 0.28153 0.51350 0.29844 0.51382 0.29136 0.51385 0.29033 0.51288 0.29912 0.51418 0.29726 0.51382 0.29200 0.51382 0.29097 0.51651 0.29181 0.51351 0.28864 0.51353 0.28798 0.51339 0.29034 0.51342 0.29087 0.51203 0.26679 0.51201 0.26615 0.50990 0.28711 0.51317 0.26442 0.51129 0.27891 0.51015 0.28431 0.51140 0.27731 0.51170 0.27605 0.50244 0.22916 0.50258 0.22887 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 Cl O 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 H H H H H -0.110735 -0.090041 -0.386950 -0.385652 -0.386220 -0.387735 -0.383849 -0.385530 -0.392767 -0.387724 -0.375627 -0.384278 -0.022216 -0.386105 -0.372125 -0.382631 -0.716639 -0.715831 -0.399078 -0.042031 0.193661 0.193868 0.194292 0.192784 0.192555 0.193282 0.194714 0.193898 0.193276 0.191479 0.193103 0.194851 0.203106 0.188058 0.194818 0.195825 0.187996 0.188562 0.194180 0.195211 0.191683 0.197858 0.198491 0.196268 0.195702 0.221179 0.221848 0.202984 0.222402 0.209795 0.205541 0.211294 0.212246 0.268399 0.268556 0.00000 1.54398685e+00 -4.25676693e-01 -9.09510872e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9244 -1.0820 -0.2312 4.0774 -207.8259 -139.2526 -132.0664 9.1068 0.8779 -0.7653 -48.1109 20.4624 27.6485 9.1068 0.8779 -0.7653 1065.6487 34.4836 -5.3808 61.7601 -67.5851 -30.2080 27.1859 13.1815 -3.8944 3.0560 -56450.5927 -696.9307 -275.7630 130.7712 99.2751 -329.2382 -0.6525 11.0076 14.0940 -7760.5598 -7167.8346 -154.2291 -14.8335 -7.0693 -111.2332 0 -1241.0452285 6.406E-9 3.787E-6 -35.7692832,15.213288,20.5559952,6.7707019,0.6527108,-0.5690137 C01 [X(C18H35Cl1O1)] 1.5439869 -0.4256767 -0.0909511 @ -0.000005291 -0.000008621 -0.000000436 0.000001078 -0.000008029 0.000004120 -0.000004250 -0.000004175 -0.000000027 -0.000003734 0.000002970 0.000000198 -0.000004156 0.000003496 0.000000054 0.000004504 -0.000001806 0.000000436 0.000002844 -0.000002382 0.000001241 0.000006827 -0.000000297 -0.000001563 0.000004894 -0.000000470 -0.000004539 -0.000002824 -0.000000059 0.000001507 -0.000000649 0.000005134 0.000001197 -0.000009066 0.000001371 0.000000069 -0.000000249 0.000007287 -0.000007250 0.000007803 0.000001120 0.000002549 0.000000897 0.000003317 -0.000000202 -0.000005132 -0.000015087 -0.000000168 -0.000004087 -0.000001865 0.000002123 -0.000003056 -0.000002070 0.000004085 -0.000011389 0.000010410 0.000003348 0.000012204 0.000011013 -0.000000973 0.000001909 -0.000001280 0.000001099 -0.000000501 0.000000212 0.000004379 0.000000363 0.000002623 -0.000000185 0.000001645 0.000000265 -0.000003756 0.000000882 -0.000001023 -0.000003901 0.000001587 0.000004955 -0.000000597 -0.000000214 -0.000000115 0.000004493 -0.000002435 -0.000002566 0.000000788 -0.000000549 -0.000003224 0.000001205 -0.000001094 0.000000777 0.000004020 -0.000000167 -0.000001061 -0.000003323 -0.000001664 0.000005003 -0.000000838 0.000000220 -0.000000898 -0.000002419 0.000000113 0.000004279 0.000001146 -0.000000936 -0.000003402 0.000002436 0.000000167 0.000000365 0.000005073 0.000001055 -0.000004396 -0.000001419 -0.000001367 0.000000395 0.000004840 0.000001300 -0.000002744 -0.000003856 0.000001249 0.000004494 -0.000001376 -0.000000526 0.000003166 0.000002445 -0.000000351 -0.000003189 0.000001692 -0.000001648 -0.000000037 0.000005012 -0.000001149 0.000003906 -0.000001223 0.000001203 -0.000004307 -0.000002954 0.000003610 -0.000002354 0.000003668 0.000001202 0.000003330 0.000003497 -0.000000109 -0.000003674 -0.000007830 0.000000670 -0.000000467 -0.000008405 0.000000034 -0.000000358 -0.000005801 0.000002123 -0.000001028 -0.000000391 -0.000000531 0.000003120 -0.000000674 0.000001566 0.000002939 0.000004767 0.000003124 -0.000000045 -0.000002972 0.000002052 -0.000004918 -0.000004413 267.64499999999987 AuxInfo=1/0/N:17,18,6,8,4,10,3,12,5,14,7,15,9,16,11,19,13,20,1,2/E:(1,2)/CRV:18.3,20.1/rA:55ClO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s13;s13;s16;s1s2s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000118402 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C18H35ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.64499999999987 0 1 AuxInfo=1/0/N:17,18,6,8,4,10,3,12,5,14,7,15,9,16,11,19,13,20,1,2/E:(1,2)/CRV:18.3,20.1/rA:55ClO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s13;s13;s16;s1s2s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4412.inp" -scrdir="/scratch/" chk=000118402-Freq.chk nprocshared=12 mem=21GB #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 000118402 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 35 16 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 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000118 0.000030 0.085092 0.023293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.490274e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.3075969513 278 632 278 84 84 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 55 55 55 1.00e+00 60 F C18H35ClO 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 0 267.64499999999987 AuxInfo=1/0/N:17,18,6,8,4,10,3,12,5,14,7,15,9,16,11,19,13,20,1,2/E:(1,2)/CRV:18.3,20.1/rA:55ClO1CCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s15;s13;s13;s16;s1s2s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3249616 0.0302361 0.0299794 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= 18915 NPrTT= 91475 LenC2= 11875 LenP2D= 36044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.05D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 228 229 229 229 229 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1240.43429151314 -1240.30306667525 0.131224837898 -1240.75120502977 -0.448138354519 -1240.79088983591 -0.039684806145 -1241.00851659991 -0.217626764002 -1241.04377013474 -0.035253534823 -1241.04470817544 -0.000938040708 -1241.04518730962 -0.000479134173 -1241.04522635311 -0.000039043492 -1241.04522388341 0.000002469695 -1241.04522272111 0.000001162300 -1241.04522431225 -0.000001591136 -1241.04522431690 -0.000000004649 -1241.04522437670 -0.000000059798 -1241.04522437801 -0.000000001315 -1241.04522437821 -0.000000000197 -1241.04522437819 0.000000000013 -1241.04522438 17 1.235342340309e+03 -5.762120492038e+03 1.857425330400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763117039. IVT= 255988 IEndB= 255988 NGot= 2818572288 MDV= 2066313930 LenX= 2066313930 LenY= 2066236205 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 2818571456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762877187. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 2.12D+02 3.84D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 7.94D+01 1.90D+00. 165 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 5.68D-01 1.11D-01. 163 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.75D-04 2.63D-03. 64 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.82D-08 1.83D-05. 4 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 6.56D-13 1.45D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.30D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 728 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.891 9.675 187.543 -0.459 -1.941 157.979 338.695 26.236 348.253 -1.225 -5.126 282.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3290.200S 2017-08-28T16:20:46.000+02:00 -100.69285 -18.81677 -10.05525 -9.94192 -9.91393 -9.90485 -9.89674 -9.89504 -9.89255 -9.88940 -9.88746 -9.88595 -9.88498 -9.88420 -9.88369 -9.88332 -9.88244 -9.88163 -9.87542 -9.87502 -9.17157 -6.99580 -6.98529 -6.98366 -1.02150 -0.76596 -0.74331 -0.73268 -0.72722 -0.71541 -0.69888 -0.67804 -0.65333 -0.62544 -0.60583 -0.59570 -0.56565 -0.53956 -0.52494 -0.51513 -0.50930 -0.50664 -0.49600 -0.48920 -0.45431 -0.43953 -0.43120 -0.42318 -0.41584 -0.41258 -0.40128 -0.38940 -0.38444 -0.38018 -0.37640 -0.37283 -0.36648 -0.35949 -0.35497 -0.34658 -0.33786 -0.33650 -0.32957 -0.32542 -0.31970 -0.31397 -0.30561 -0.30350 -0.29927 -0.29467 -0.29151 -0.28531 -0.28238 -0.27814 -0.27603 -0.27446 -0.27287 -0.27204 -0.27013 -0.26767 -0.26651 -0.26416 -0.25827 -0.24623 -0.09122 -0.03770 0.06647 0.07672 0.08234 0.08477 0.08632 0.08983 0.09625 0.10349 0.11097 0.11253 0.11866 0.12384 0.12557 0.12688 0.13760 0.13804 0.14330 0.14673 0.14739 0.14957 0.15131 0.15477 0.15794 0.16272 0.16755 0.17096 0.17379 0.17604 0.17850 0.18359 0.18448 0.18478 0.18949 0.19020 0.19766 0.19874 0.20174 0.20441 0.20636 0.20832 0.21491 0.21793 0.21922 0.22239 0.22940 0.23285 0.23633 0.23795 0.24607 0.25016 0.25627 0.26259 0.26444 0.27529 0.28168 0.28379 0.29146 0.29360 0.30176 0.30262 0.30691 0.30770 0.30987 0.31890 0.32166 0.32659 0.33476 0.34125 0.34586 0.34805 0.35601 0.35835 0.37016 0.37349 0.37945 0.38324 0.38567 0.39526 0.40277 0.41403 0.41601 0.42371 0.42864 0.44038 0.44832 0.46098 0.46668 0.47198 0.47864 0.48904 0.49620 0.50399 0.50678 0.51237 0.51706 0.52209 0.52871 0.53951 0.54831 0.55821 0.56277 0.56478 0.58057 0.59800 0.61622 0.65453 0.66575 0.67355 0.72658 0.75066 0.76015 0.76723 0.79109 0.83117 0.83947 0.84829 0.86095 0.87855 0.89390 0.92202 0.93608 0.94531 0.95828 0.96055 0.96226 0.96846 0.97735 0.98467 0.98886 0.99715 1.00983 1.01853 1.02372 1.02700 1.03536 1.05357 1.05705 1.06439 1.08041 1.09266 1.09895 1.10587 1.11749 1.13123 1.13641 1.14358 1.14717 1.16031 1.16806 1.17153 1.17207 1.17730 1.18536 1.18785 1.20764 1.21191 1.24815 1.25420 1.27434 1.30023 1.32586 1.36341 1.36865 1.42093 1.47507 1.53057 1.57598 1.58099 5.88338 5.90433 5.92402 8.73816 22.37956 22.48085 22.50850 22.53810 22.55992 22.57910 22.59853 22.61811 22.63592 22.64128 22.65092 22.66346 22.67361 22.68150 22.68808 22.69324 22.69597 22.69895 41.45848 217.62286 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 Cl O 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 H H H H H -0.110728 -0.090036 -0.386959 -0.385646 -0.386218 -0.387765 -0.383854 -0.385565 -0.392740 -0.387740 -0.375716 -0.384272 -0.022099 -0.386082 -0.372094 -0.382589 -0.716653 -0.715892 -0.399078 -0.042049 0.193667 0.193869 0.194298 0.192784 0.192555 0.193288 0.194723 0.193909 0.193282 0.191479 0.193114 0.194861 0.203104 0.188062 0.194822 0.195833 0.188010 0.188564 0.194178 0.195207 0.191655 0.197849 0.198480 0.196256 0.195688 0.221167 0.221833 0.202984 0.222399 0.209796 0.205554 0.211309 0.212251 0.268397 0.268551 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 Cl O C C C C C C C C C C C C C C C C C C -0.110728 -0.090036 0.000577 0.001435 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.8628 15.3228 17.5842 25.0277 27.4086 41.0578 47.1587 65.3140 71.3033 77.0300 87.1634 98.1463 105.7987 114.9214 122.2867 125.7376 137.8826 142.5361 156.8819 158.1088 177.2001 205.9770 213.7486 237.3807 246.4566 292.4880 310.3809 355.5338 375.8727 386.2665 407.8611 416.8025 449.9529 462.8392 471.5852 498.8148 509.3793 704.7337 718.1551 719.9781 721.4275 725.7320 735.3419 752.6010 778.4697 808.1426 819.3933 854.8148 896.8289 912.0636 933.2922 939.0248 945.1984 955.6148 979.8884 982.1529 984.8762 1010.1161 1014.8065 1019.9531 1039.5210 1043.8106 1050.3970 1067.5197 1069.2356 1078.8092 1080.6419 1083.0802 1083.5386 1101.5327 1108.7266 1139.2757 1177.7787 1177.8631 1188.6186 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