Gaussian 09 GINC-KIMIK2024 CBGUSER 000240036 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:19,18,14,11,12,17,20,15,21,10,13,22,7,5,16,6,9,8,4,3,2,1/CRV:9.3,11.3,12.3,15.3,20.1,21.1/rA:46OO1O1CCCCCCCCCC3CCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s5;s4;s7;s6s9;s5;s7;s8;s11s13;s8;s2s9;s12s16;s8;s9;s15;s13;s3s20s21;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27568.inp" -scrdir="/scratch/" chk=000240036.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 000240036 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 16 16 16 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 19 20 20 20 21 21 4 6 16 22 5 6 8 7 11 23 10 24 9 12 25 13 15 18 10 16 19 26 27 14 28 29 17 30 31 14 21 32 33 20 34 35 17 36 37 38 39 40 41 42 43 22 44 45 22 46 1.4775 1.4605 1.203 1.2136 1.5367 1.5291 1.5495 1.5369 1.5339 1.1241 1.5127 1.0994 1.5589 1.5428 1.1214 1.5252 1.5536 1.54 1.5324 1.5446 1.5321 1.1094 1.1118 1.5298 1.1072 1.109 1.5405 1.1015 1.1036 1.4982 1.3421 1.1104 1.1084 1.5266 1.1086 1.1091 1.5233 1.1054 1.1045 1.0971 1.0988 1.0944 1.0971 1.1044 1.0937 1.5166 1.11 1.1111 1.4765 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 6 4 4 4 7 7 11 1 1 4 4 10 5 5 5 9 9 12 4 4 4 13 13 15 7 7 7 10 10 16 6 6 6 9 9 26 5 5 5 14 14 28 7 7 7 17 17 30 8 8 14 11 11 11 13 13 32 8 8 8 20 20 34 2 2 9 12 12 12 16 16 36 8 8 8 38 38 39 9 9 9 41 41 42 15 15 15 22 22 44 13 13 22 3 3 20 4 4 4 4 4 5 5 5 5 5 5 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 5 8 6 8 8 7 11 23 11 23 23 10 24 10 24 24 9 12 25 12 25 25 13 15 18 15 18 18 10 16 19 16 19 19 9 26 27 26 27 27 14 28 29 28 29 29 17 30 31 30 31 31 14 21 21 13 32 33 32 33 33 20 34 35 34 35 35 9 17 17 16 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 45 44 45 45 22 46 46 20 21 21 110.479 112.7286 118.2238 121.1482 117.9433 108.4704 114.7232 105.8331 110.3856 109.4621 107.7885 117.8946 111.9003 123.624 118.6453 113.4967 111.3993 117.9671 107.3728 104.3566 108.0376 107.2995 114.0501 108.7466 108.2616 108.0443 106.6685 111.087 108.3809 101.4384 114.6433 115.4428 110.699 106.1084 111.6062 109.5952 109.5605 110.6075 110.1221 105.1476 110.6187 109.6259 110.9079 110.1634 109.7306 105.6834 104.4826 111.7848 111.4367 111.6725 111.0754 106.4976 116.3546 122.1509 121.4945 107.3737 111.0728 110.5657 110.4393 112.0384 105.4051 112.8943 108.9536 109.9551 109.6018 108.8854 106.3404 126.5478 125.2923 108.1599 106.5508 112.0779 112.3327 110.1442 110.4333 105.36 111.2512 111.0341 112.0358 106.0356 108.0556 108.1767 111.2804 110.4049 112.5945 106.6353 107.9346 107.7387 113.119 110.4367 110.8249 109.2657 108.1433 104.6834 123.7152 122.2607 114.022 120.8372 122.2203 116.941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 6 8 8 8 5 5 8 8 1 1 1 5 5 5 6 6 6 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 1 1 1 4 4 4 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 9 9 9 25 25 25 4 4 15 15 18 18 4 4 4 13 13 13 18 18 18 4 4 4 13 13 13 15 15 15 7 7 7 16 16 16 19 19 19 7 7 10 10 19 19 7 7 7 10 10 10 16 16 16 5 5 5 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 21 21 21 8 8 14 14 8 8 8 34 34 34 35 35 35 2 2 2 9 9 9 15 15 44 44 45 45 13 13 46 46 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 21 21 21 21 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 7 11 23 7 11 23 7 11 23 10 24 10 24 13 15 18 13 15 18 13 15 18 9 12 25 9 12 25 9 12 25 14 28 29 14 28 29 14 28 29 9 26 27 9 26 27 9 26 27 10 16 19 10 16 19 10 16 19 17 30 31 17 30 31 17 30 31 14 21 14 21 14 21 20 34 35 20 34 35 20 34 35 38 39 40 38 39 40 38 39 40 6 26 27 6 26 27 6 26 27 2 17 2 17 2 17 41 42 43 41 42 43 41 42 43 13 32 33 13 32 33 13 32 33 16 36 37 16 36 37 16 36 37 11 32 33 11 32 33 22 46 22 46 22 44 45 22 44 45 22 44 45 12 36 37 12 36 37 3 21 3 21 3 21 3 20 3 20 -90.2618 145.8129 27.1161 -26.3551 -150.2804 91.0228 134.6961 10.7708 -107.926 7.2463 162.5912 -154.4179 0.927 -136.9258 102.4329 -18.3697 -2.7875 -123.4288 115.7686 158.315 37.6737 -83.1288 58.4913 179.1291 -59.6124 -175.0291 -54.3913 66.8672 -56.5405 64.0974 -174.6442 -42.4152 -164.095 79.5809 -165.3165 73.0037 -43.3204 75.1772 -46.5027 -162.8268 52.2252 175.1015 -70.0105 -17.6476 105.2287 -139.8834 -174.1196 -51.2433 63.6447 -71.3382 166.7163 52.8713 160.329 38.3835 -75.4615 46.3648 -75.5807 170.5742 -159.2351 79.8352 -39.2077 -35.0181 -155.9477 85.0094 79.4687 -41.4609 -160.5038 28.2672 -151.8194 149.2997 -30.7868 -91.193 88.7205 177.8249 55.8146 -60.3635 53.5481 -68.4622 175.3596 -63.1278 174.8619 58.6838 -57.8749 59.9714 -178.9506 65.271 -176.8828 -55.8048 -177.2127 -59.3665 61.7116 46.5363 -75.7603 168.4487 159.4601 37.1634 -78.6276 -79.9947 157.7087 41.9177 152.1164 -27.8817 35.2099 -144.7882 -87.8019 92.2001 169.0841 -72.7073 47.7504 -67.9453 50.2633 170.721 58.0093 176.2179 -63.3244 66.5301 -54.3132 -170.9689 -172.1073 67.0494 -49.6062 -56.1545 -176.9978 66.3466 17.3683 -103.178 138.4206 138.3726 17.8262 -100.5751 -102.9011 136.5526 18.1512 -60.2797 60.9624 178.1367 119.8062 -118.9517 -1.7774 2.6517 -177.8944 -177.4392 2.0147 -49.7409 -172.5569 71.903 71.9042 -50.9118 -166.4519 -172.1534 65.0306 -50.5095 -173.0655 -51.2845 64.6759 6.9326 128.7136 -115.326 -160.2476 20.2012 -36.784 143.6647 76.6128 -102.9384 -175.812 3.7325 4.6935 -175.7619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14769 LenP2D= 47838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.04D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00215 0.00231 0.00332 0.00464 0.00563 0.00601 0.00704 0.00817 0.01213 0.01315 0.01593 0.01638 0.01990 0.02006 0.02249 0.02579 0.02726 0.02970 0.03025 0.03281 0.03520 0.03984 0.04102 0.04256 0.04383 0.04494 0.04561 0.04797 0.04915 0.05041 0.05110 0.05190 0.05308 0.05449 0.05457 0.05535 0.05610 0.05685 0.05710 0.05793 0.05989 0.06136 0.06605 0.06738 0.07420 0.07678 0.07854 0.08052 0.08330 0.08451 0.08507 0.08611 0.08887 0.09032 0.09068 0.09319 0.10608 0.11290 0.11641 0.13059 0.13219 0.13724 0.14542 0.14677 0.15311 0.15548 0.15807 0.15967 0.15983 0.16028 0.16050 0.16137 0.16242 0.16829 0.18466 0.18935 0.19524 0.19841 0.20703 0.22485 0.22772 0.24265 0.24963 0.25019 0.25755 0.26324 0.26777 0.26957 0.27512 0.27888 0.28386 0.28506 0.28611 0.28760 0.29117 0.29172 0.29391 0.29497 0.30240 0.30922 0.31177 0.31315 0.31536 0.32014 0.32422 0.32469 0.32522 0.32605 0.32639 0.32678 0.32733 0.32760 0.32781 0.32908 0.33074 0.33181 0.33208 0.33345 0.33410 0.33537 0.33895 0.34035 0.34078 0.34306 0.34403 0.34630 0.35466 0.36422 0.54792 0.86884 1.00272 RFO step: Lambda=-2.67148662D-07. 1 2 0.00116004 0.00000082 0.00000105 0.00000091 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 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 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 2.88496 2.85124 2.36916 2.39841 2.94848 2.88486 2.98589 2.92537 2.93395 2.09758 2.88195 2.07258 2.93321 2.93683 2.10870 2.90101 2.94601 2.96784 2.91200 2.91533 2.95423 2.09545 2.09139 2.91099 2.08966 2.09529 2.93818 2.08464 2.09061 2.85530 2.59278 2.09734 2.08751 2.91425 2.09333 2.09016 2.91848 2.09220 2.08770 2.08633 2.08133 2.08559 2.08832 2.07994 2.08905 2.88673 2.08666 2.09554 2.79102 2.07458 1.97083 1.90723 2.05657 2.08389 2.10485 1.93285 1.98400 1.86197 1.87336 1.91766 1.89356 2.01617 1.95987 2.17880 2.05583 1.98359 2.02970 2.06537 1.83949 1.82061 1.83315 1.85633 1.96909 1.93246 1.86630 1.91592 1.85877 1.91896 1.88877 1.76489 2.00204 2.00950 1.96040 1.83235 1.95360 1.89394 1.89723 1.91652 1.94161 1.85787 1.98498 1.89792 1.90531 1.91367 1.89412 1.86404 1.79905 1.96795 1.93061 1.95345 1.93894 1.87477 2.03356 2.13867 2.10920 1.92377 1.90551 1.92837 1.91362 1.92702 1.86453 1.98234 1.89821 1.90895 1.88336 1.90981 1.87825 2.19986 2.19049 1.89284 1.84330 1.95223 1.99840 1.88233 1.92830 1.85729 1.94552 1.90922 1.93279 1.87744 1.88370 1.91412 1.90492 1.92168 1.95657 1.89345 1.87910 1.90665 1.94569 1.94255 1.93385 1.89791 1.88145 1.85920 2.16612 2.09799 2.01751 2.13338 2.12524 2.02332 -1.38495 2.78765 0.70138 -0.23100 -2.34159 1.85533 2.62034 0.50975 -1.57651 0.01018 2.74719 -2.83752 -0.10051 -2.78085 1.34724 -0.74308 -0.47503 -2.63013 1.56274 2.36813 0.21302 -1.87729 0.81493 3.00414 -1.20712 2.98984 -1.10414 0.96779 -1.23761 0.95160 3.02352 -0.76585 -2.90350 1.35207 -2.90947 1.23607 -0.79155 1.30237 -0.83528 -2.86290 0.90528 3.02305 -1.24637 -0.32404 1.79373 -2.47569 -3.07566 -0.95789 1.05587 -1.14573 3.01929 1.05812 2.82914 0.71097 -1.25019 0.87986 -1.23830 3.08371 -2.97366 1.19991 -0.89978 -0.68605 -2.79566 1.38783 1.24643 -0.86318 -2.96287 0.72205 -2.48282 2.88628 -0.31859 -1.32019 1.75813 3.00398 0.90660 -1.14020 0.81854 -1.27884 2.95755 -1.22077 2.96504 0.91824 -0.98345 1.09063 -3.08090 1.12602 -3.08308 -0.97142 -3.08243 -1.00835 1.10331 0.82180 -1.28289 2.94819 2.78102 0.67633 -1.37578 -1.40614 2.77236 0.72025 2.66919 -0.47287 0.63813 -2.50393 -1.52695 1.61417 3.03745 -1.16916 0.95724 -1.07939 0.99718 3.12358 1.11659 -3.09002 -0.96362 1.00145 -1.10153 3.13603 3.13040 1.02742 -1.01821 -1.12270 3.05751 1.01188 0.37928 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-0.00027 0.00028 -0.00010 -0.00002 0.00013 -0.00001 0.00009 -0.00019 0.00002 -0.00013 0.00023 -0.00026 0.00013 0.00000 0.00012 0.00002 0.00000 -0.00023 0.00003 0.00012 0.00001 0.00005 0.00003 0.00011 0.00001 -0.00007 -0.00002 -0.00001 -0.00002 0.00007 0.00006 -0.00011 -0.00030 0.00002 0.00009 0.00012 -0.00001 0.00009 0.00022 -0.00014 0.00003 0.00012 -0.00011 -0.00014 0.00003 -0.00002 -0.00002 0.00002 0.00009 -0.00005 -0.00002 -0.00005 0.00001 0.00000 -0.00001 -0.00012 0.00003 0.00000 0.00009 0.00003 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00034 -0.00003 0.00016 -0.00012 -0.00023 -0.00016 0.00004 -0.00004 0.00001 -0.00010 -0.00002 0.00019 0.00017 -0.00031 -0.00001 0.00005 -0.00042 -0.00012 -0.00082 -0.00129 -0.00099 0.00033 0.00017 0.00109 0.00092 0.00106 0.00140 0.00122 0.00166 0.00199 0.00181 0.00083 0.00116 0.00099 -0.00014 -0.00042 -0.00020 0.00017 -0.00011 0.00011 0.00008 -0.00020 0.00003 0.00002 0.00014 0.00001 -0.00031 -0.00019 -0.00032 -0.00027 -0.00016 -0.00028 -0.00054 -0.00047 -0.00040 -0.00073 -0.00065 -0.00058 -0.00051 -0.00044 -0.00037 -0.00036 -0.00043 -0.00068 -0.00013 -0.00019 -0.00044 -0.00024 -0.00031 -0.00056 0.00068 0.00063 0.00069 0.00031 0.00026 0.00032 0.00040 0.00035 0.00042 -0.00065 -0.00022 -0.00107 -0.00064 -0.00099 -0.00056 -0.00024 -0.00044 -0.00021 0.00001 -0.00019 0.00005 0.00003 -0.00017 0.00006 -0.00042 -0.00037 -0.00034 -0.00027 -0.00023 -0.00020 -0.00034 -0.00030 -0.00027 0.00077 0.00069 0.00060 0.00089 0.00082 0.00072 0.00112 0.00104 0.00095 -0.00012 0.00000 -0.00017 -0.00005 -0.00020 -0.00008 0.00038 0.00034 0.00035 0.00011 0.00007 0.00008 0.00022 0.00018 0.00019 0.00089 0.00091 0.00074 0.00079 0.00081 0.00064 0.00086 0.00089 0.00071 -0.00026 -0.00030 -0.00035 -0.00019 -0.00023 -0.00028 -0.00024 -0.00027 -0.00032 -0.00064 -0.00073 -0.00055 -0.00107 -0.00116 -0.00098 0.00010 -0.00007 0.00055 0.00038 0.00110 0.00103 0.00114 0.00114 0.00108 0.00119 0.00099 0.00092 0.00103 0.00029 0.00039 0.00037 0.00017 0.00027 0.00025 -0.00032 -0.00166 -0.00021 -0.00155 -0.00058 -0.00192 -0.00017 0.00115 -0.00001 0.00132 2.88529 2.85133 2.36916 2.39848 2.94851 2.88480 2.98595 2.92537 2.93398 2.09756 2.88181 2.07262 2.93327 2.93685 2.10870 2.90099 2.94617 2.96784 2.91188 2.91533 2.95418 2.09548 2.09138 2.91102 2.08964 2.09528 2.93821 2.08464 2.09061 2.85525 2.59280 2.09733 2.08751 2.91428 2.09336 2.09009 2.91851 2.09218 2.08771 2.08633 2.08132 2.08556 2.08834 2.07997 2.08905 2.88675 2.08669 2.09552 2.79097 2.07458 1.97061 1.90784 2.05652 2.08416 2.10442 1.93291 1.98405 1.86180 1.87366 1.91757 1.89338 2.01619 1.95983 2.17885 2.05563 1.98367 2.02945 2.06533 1.83967 1.82061 1.83321 1.85641 1.96910 1.93220 1.86659 1.91582 1.85875 1.91909 1.88877 1.76498 2.00185 2.00952 1.96027 1.83258 1.95333 1.89407 1.89723 1.91664 1.94163 1.85787 1.98475 1.89795 1.90543 1.91369 1.89417 1.86408 1.79916 1.96796 1.93054 1.95343 1.93893 1.87476 2.03362 2.13873 2.10910 1.92347 1.90553 1.92846 1.91374 1.92702 1.86462 1.98257 1.89807 1.90898 1.88348 1.90970 1.87811 2.19989 2.19047 1.89282 1.84332 1.95232 1.99835 1.88231 1.92824 1.85730 1.94552 1.90922 1.93267 1.87747 1.88371 1.91421 1.90494 1.92166 1.95656 1.89342 1.87912 1.90667 1.94603 1.94253 1.93401 1.89779 1.88122 1.85904 2.16616 2.09795 2.01752 2.13328 2.12522 2.02350 -1.38478 2.78734 0.70137 -0.23094 -2.34201 1.85521 2.61953 0.50846 -1.57751 0.01051 2.74736 -2.83644 -0.09958 -2.77978 1.34863 -0.74186 -0.47337 -2.62814 1.56455 2.36896 0.21419 -1.87631 0.81479 3.00372 -1.20732 2.99001 -1.10425 0.96790 -1.23753 0.95140 3.02355 -0.76583 -2.90336 1.35208 -2.90977 1.23588 -0.79186 1.30209 -0.83544 -2.86318 0.90474 3.02258 -1.24677 -0.32476 1.79308 -2.47627 -3.07617 -0.95833 1.05551 -1.14610 3.01885 1.05744 2.82901 0.71078 -1.25064 0.87962 -1.23861 3.08316 -2.97299 1.20054 -0.89909 -0.68575 -2.79541 1.38815 1.24684 -0.86282 -2.96245 0.72139 -2.48304 2.88521 -0.31923 -1.32117 1.75758 3.00373 0.90616 -1.14041 0.81855 -1.27902 2.95759 -1.22074 2.96487 0.91830 -0.98387 1.09025 -3.08124 1.12575 -3.08331 -0.97162 -3.08277 -1.00865 1.10305 0.82257 -1.28220 2.94879 2.78191 0.67715 -1.37505 -1.40502 2.77340 0.72120 2.66908 -0.47287 0.63795 -2.50399 -1.52715 1.61409 3.03783 -1.16882 0.95759 -1.07928 0.99725 3.12366 1.11681 -3.08984 -0.96344 1.00234 -1.10061 3.13677 3.13118 1.02823 -1.01757 -1.12184 3.05840 1.01260 0.37901 -1.66418 2.50438 2.49855 0.45536 -1.65927 -1.68904 2.55095 0.43632 -0.99472 1.10329 -3.13001 2.20858 -1.97660 0.07329 -0.05175 -3.13068 3.02435 -0.05459 -0.96093 -3.08337 1.13454 1.14487 -0.97757 -3.04284 -3.09958 1.06117 -1.00411 -3.08113 -0.99119 1.03208 0.06080 2.15075 -2.10917 -2.62524 0.56777 -0.47706 2.71595 1.53164 -1.55853 3.11765 -0.07510 -0.08398 3.00645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000017 0.006445 0.001160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.600413e-07 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 19 20 20 20 21 21 4 6 16 22 5 6 8 7 11 23 10 24 9 12 25 13 15 18 10 16 19 26 27 14 28 29 17 30 31 14 21 32 33 20 34 35 17 36 37 38 39 40 41 42 43 22 44 45 22 46 1.5267 1.5088 1.2537 1.2692 1.5603 1.5266 1.5801 1.548 1.5526 1.11 1.5251 1.0968 1.5522 1.5541 1.1159 1.5352 1.559 1.5705 1.541 1.5427 1.5633 1.1089 1.1067 1.5404 1.1058 1.1088 1.5548 1.1031 1.1063 1.511 1.372 1.1099 1.1047 1.5422 1.1077 1.1061 1.5444 1.1071 1.1048 1.104 1.1014 1.1036 1.1051 1.1007 1.1055 1.5276 1.1042 1.1089 1.4769 1.0978 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 5 5 6 4 4 4 7 7 11 1 1 4 4 10 5 5 5 9 9 12 4 4 4 13 13 15 7 7 7 10 10 16 6 6 6 9 9 26 5 5 5 14 14 28 7 7 7 17 17 30 8 8 14 11 11 11 13 13 32 8 8 8 20 20 34 2 2 9 12 12 12 16 16 36 8 8 8 38 38 39 9 9 9 41 41 42 15 15 15 22 22 44 13 13 22 3 3 20 4 4 4 4 4 5 5 5 5 5 5 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 5 8 6 8 8 7 11 23 11 23 23 10 24 10 24 24 9 12 25 12 25 25 13 15 18 15 18 18 10 16 19 16 19 19 9 26 27 26 27 27 14 28 29 28 29 29 17 30 31 30 31 31 14 21 21 13 32 33 32 33 33 20 34 35 34 35 35 9 17 17 16 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 45 44 45 45 22 46 46 20 21 21 112.9201 109.2763 117.8328 119.398 120.5993 110.7442 113.6745 106.6829 107.3355 109.8738 108.4928 115.5182 112.2925 124.836 117.7904 113.6514 116.2933 118.3368 105.395 104.3133 105.0316 106.3598 112.8208 110.7219 106.9312 109.7743 106.4996 109.9484 108.2188 101.1208 114.7085 115.1359 112.3224 104.9857 111.9328 108.5146 108.7031 109.8088 111.2459 106.4481 113.7309 108.7426 109.1663 109.6454 108.5251 106.8017 103.0777 112.7555 110.6161 111.9245 111.0928 107.4165 116.5142 122.5365 120.8485 110.2236 109.1779 110.4872 109.6422 110.4103 106.8298 113.58 108.7592 109.3748 107.9086 109.4241 107.6158 126.0427 125.5058 108.4515 105.6132 111.8546 114.5001 107.8496 110.4832 106.4147 111.47 109.3904 110.7407 107.5694 107.9282 109.6712 109.1437 110.1041 112.1032 108.4869 107.6646 109.2432 111.4799 111.3001 110.8013 108.742 107.7991 106.5244 124.1096 120.206 115.5947 122.2339 121.7672 115.9275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 6 6 6 8 8 8 5 5 8 8 1 1 1 5 5 5 6 6 6 4 4 4 11 11 11 23 23 23 4 4 4 7 7 7 23 23 23 1 1 1 4 4 4 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 9 9 9 25 25 25 4 4 15 15 18 18 4 4 4 13 13 13 18 18 18 4 4 4 13 13 13 15 15 15 7 7 7 16 16 16 19 19 19 7 7 10 10 19 19 7 7 7 10 10 10 16 16 16 5 5 5 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 21 21 21 8 8 14 14 8 8 8 34 34 34 35 35 35 2 2 2 9 9 9 15 15 44 44 45 45 13 13 46 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 21 21 21 21 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 7 11 23 7 11 23 7 11 23 10 24 10 24 13 15 18 13 15 18 13 15 18 9 12 25 9 12 25 9 12 25 14 28 29 14 28 29 14 28 29 9 26 27 9 26 27 9 26 27 10 16 19 10 16 19 10 16 19 17 30 31 17 30 31 17 30 31 14 21 14 21 14 21 20 34 35 20 34 35 20 34 35 38 39 40 38 39 40 38 39 40 6 26 27 6 26 27 6 26 27 2 17 2 17 2 17 41 42 43 41 42 43 41 42 43 13 32 33 13 32 33 13 32 33 16 36 37 16 36 37 16 36 37 11 32 33 11 32 33 22 46 22 46 22 44 45 22 44 45 22 44 45 12 36 37 12 36 37 3 21 3 21 3 21 3 20 3 -79.3517 159.7204 40.186 -13.2352 -134.1632 106.3025 150.1347 29.2067 -90.3276 0.5833 157.4026 -162.5781 -5.7587 -159.3308 77.191 -42.5752 -27.2172 -150.6954 89.5384 135.6836 12.2054 -107.5608 46.6919 172.1244 -69.1631 171.3052 -63.2624 55.4502 -70.9099 54.5225 173.2351 -43.8799 -166.3583 77.4679 -166.7001 70.8215 -45.3523 74.6201 -47.8583 -164.0321 51.8687 173.2081 -71.412 -18.566 102.7734 -141.8467 -176.2223 -54.8829 60.497 -65.6457 172.9924 60.6258 162.0976 40.7357 -71.6309 50.4123 -70.9496 176.6838 -170.3784 68.7499 -51.5538 -39.3078 -160.1796 79.5168 71.4154 -49.4564 -169.76 41.3702 -142.2551 165.3717 -18.2536 -75.6411 100.7336 172.1151 51.9445 -65.3286 46.8987 -73.2719 169.455 -69.9449 169.8845 52.6114 -56.3478 62.4883 -176.5224 64.5165 -176.6475 -55.6582 -176.6102 -57.7741 63.2152 47.0856 -73.5042 168.9186 159.3408 38.751 -78.8262 -80.5658 158.8444 41.2672 152.9335 -27.0934 36.562 -143.4649 -87.4879 92.4852 174.0332 -66.9879 54.8458 -61.8447 57.1343 178.968 63.9759 -177.0451 -55.2114 57.3787 -63.1128 179.6813 179.3585 58.8671 -58.3389 -64.3259 175.1826 57.9767 21.7311 -95.3331 143.5103 143.1677 26.1035 -95.0531 -96.7612 146.1745 25.0179 -56.9566 63.2554 -179.3046 126.6033 -113.1847 4.2553 -2.9706 -179.3707 173.2506 -3.1495 -55.1201 -176.7229 64.9387 65.5307 -56.0721 -174.4104 -177.6492 60.748 -57.5903 -176.5525 -56.8135 59.1123 3.4742 123.2132 -120.861 -150.3971 32.6257 -27.3218 155.701 87.7896 -89.1876 178.6381 -4.3693 -4.8113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.206972 4.634838 5.390409 4.133055 5.008177 2.486839 4.761709 5.794479 3.828730 4.257382 3.966141 4.893500 4.890643 4.230250 0.000000 3.776821 3.643023 7.112113 2.813342 2.135128 2.936481 1.115874 4.043884 2.133749 2.586787 2.620529 2.153451 4.219995 3.985031 4.770373 2.638919 2.708482 5.230892 3.529816 6.068623 5.200510 6.077016 3.068088 3.749427 0.000000 3.491355 2.957047 7.587263 3.288839 3.668660 2.151604 2.856290 4.540879 2.182261 1.108866 4.685902 4.070356 5.351374 5.710817 4.597835 2.716931 3.887236 5.688220 3.506635 6.050613 6.208031 6.564974 4.439852 2.503763 2.489272 0.000000 2.905775 3.126756 8.403818 3.508299 4.066997 2.152460 3.480583 4.835936 2.198949 1.106718 5.445474 4.635837 5.991866 6.360614 4.946136 3.033516 4.452980 5.561245 2.709813 6.468629 7.002528 7.281599 4.457042 2.540276 3.660101 1.774645 0.000000 4.686773 6.243221 6.874026 3.531283 2.176374 4.737289 2.806499 4.058574 4.295742 5.084491 1.105799 2.854035 3.460427 2.177403 5.419834 5.015603 4.358240 4.695818 4.867928 6.293814 4.508329 5.873863 2.415136 5.604612 3.096182 5.385742 6.089901 0.000000 4.435995 5.860102 5.749663 2.992788 2.184092 3.975581 2.599924 3.417685 4.054648 4.389372 1.108780 3.250140 2.766993 2.165099 4.411764 4.774369 4.423983 4.581387 5.096534 5.286729 3.592773 4.810382 3.077632 4.632784 2.241304 4.389912 5.483268 1.777922 0.000000 5.343985 4.521865 8.625734 4.473455 3.043194 5.035424 2.226752 5.590149 3.430255 4.623778 2.933473 1.103143 5.375801 4.425057 6.714210 3.372239 2.217033 6.428540 4.185063 7.873321 6.416054 7.625880 3.378369 6.003499 2.456165 4.737784 5.551812 2.431614 2.893677 0.000000 4.681328 4.230575 9.264669 4.288513 2.889320 4.778159 2.202251 5.588082 2.860803 4.316685 3.460937 1.106305 5.739717 4.827621 6.821942 3.041318 2.208944 6.075855 2.928154 8.105204 6.988175 8.130764 2.682374 5.860243 3.082026 4.806150 5.024401 3.001933 3.885286 1.780847 0.000000 4.299928 7.838081 5.500784 3.291634 2.858587 4.817529 4.302029 2.879044 5.477113 5.800623 2.174393 4.940506 2.154577 1.109863 4.342325 6.661785 6.425021 2.891408 5.763698 4.827015 3.185148 4.463701 2.784400 5.431195 4.645383 6.292186 6.672856 2.497670 3.081550 4.828769 4.882789 0.000000 5.387293 8.179935 4.869515 4.036766 3.541818 5.443568 4.672774 3.530911 6.068766 6.325094 2.187317 5.217500 2.160427 1.104662 4.677909 7.031837 6.631928 4.123032 6.732168 4.937933 2.604940 4.079700 3.916897 5.946284 4.627972 6.524433 7.333055 2.511706 2.493538 4.785020 5.453210 1.778205 0.000000 3.538708 6.829160 3.803769 2.737741 4.018939 2.768537 4.682416 2.183618 5.027703 4.009873 4.324526 6.173592 2.870884 4.169361 1.107744 6.207959 6.874605 3.512251 5.960539 2.157766 3.077508 2.802600 4.826240 2.224608 4.287851 3.969223 4.646494 5.428460 4.130492 6.431328 6.742706 4.818445 4.850748 0.000000 2.906183 7.293964 4.556259 2.856664 4.396902 2.796988 5.263592 2.190389 5.308135 4.248636 5.062865 6.786139 3.481205 4.755864 1.106064 6.696891 7.525802 2.730837 5.808281 2.176264 3.910968 3.488478 4.860796 2.153346 5.217647 4.590740 4.575700 6.111006 5.225589 7.237914 7.120262 5.031335 5.619400 1.786635 0.000000 6.064836 2.792257 9.856295 5.483468 4.476524 5.355391 3.002098 6.844925 3.250880 4.311793 4.843931 2.219194 6.951257 6.376284 7.606193 2.158499 1.107142 7.866599 4.249083 8.928804 7.921161 8.883828 4.966001 6.196580 2.864169 4.093265 5.004653 4.694610 4.497171 2.423526 3.078506 6.901815 6.830314 7.074019 7.951296 0.000000 6.074926 2.845893 10.826874 5.836600 4.727738 5.741485 3.367569 7.313122 3.258713 4.655956 5.373923 2.250024 7.587825 6.882366 8.246574 2.190832 1.104763 8.037061 3.570558 9.646911 8.735775 9.744914 4.828272 6.710749 3.787334 4.816304 5.129686 5.055604 5.381635 2.849390 2.451288 7.145425 7.455323 7.906948 8.447933 1.771313 0.000000 2.967797 7.747148 5.752432 2.747233 3.174663 4.019070 4.665824 2.225910 5.254388 5.249799 3.573487 5.666047 2.780622 2.913275 3.534331 6.716641 6.947717 1.104037 5.173383 4.185112 3.880725 4.562881 2.827040 4.481577 5.197751 5.996033 5.823349 4.158299 4.461566 5.982665 5.488369 2.291734 3.862206 4.368574 3.748531 7.629679 7.632503 0.000000 2.379113 7.665800 5.680664 2.766909 3.890040 3.446101 5.144338 2.197303 5.300446 4.834541 4.662297 6.419012 3.453458 4.180368 2.773877 6.840469 7.442432 1.101392 5.219772 3.543283 4.346102 4.491769 3.761566 3.553011 5.570949 5.596373 5.157530 5.455919 5.325661 6.920294 6.365157 3.880439 5.171078 3.735910 2.482218 8.124403 8.176767 1.779347 0.000000 3.820655 8.839838 4.468181 3.511176 4.400343 4.576113 5.857792 2.216347 6.418031 6.035079 4.568161 7.044945 2.695386 3.532404 2.840031 7.902928 8.262939 1.103644 6.551975 2.875073 3.218068 3.392165 4.383123 4.627224 6.127374 6.618991 6.568756 5.351963 5.198802 7.286528 7.044588 3.210599 4.267578 3.878607 3.097389 8.822165 9.062284 1.785239 1.802624 0.000000 3.601710 3.033661 10.000414 4.402370 4.246063 3.751564 3.554529 5.900939 2.190496 2.832419 5.717497 4.003423 6.925333 6.796293 6.563810 2.710988 3.780811 6.205448 1.105092 8.082531 8.181344 8.779291 4.075124 4.572903 4.316724 3.708757 2.529757 5.955270 6.074501 5.103178 3.870583 6.805672 7.780789 6.517388 6.253511 4.728749 3.959341 6.022600 5.819449 7.304387 0.000000 2.261747 4.227109 8.734161 3.101379 2.971487 2.976924 2.937276 4.478110 2.199607 2.808301 4.484878 3.669053 5.495146 5.333700 5.384183 3.441498 4.153463 4.565872 1.100655 6.823462 6.810312 7.476948 2.555981 3.927006 3.881851 3.873229 2.930615 4.782220 5.078030 4.658939 3.384608 5.192899 6.369873 5.564326 5.154376 5.133496 4.541011 4.274037 4.255344 5.661688 1.789981 0.000000 3.891722 3.531921 9.894521 4.281406 3.528189 4.227828 2.877697 5.762473 2.228587 3.546498 4.795876 2.789104 6.473834 5.969127 6.783324 2.680296 2.970792 6.013636 1.105479 8.228012 7.802162 8.667335 3.121388 5.261275 3.885537 4.366021 3.767010 4.740083 5.294805 3.844263 2.293774 5.884268 6.858748 6.799023 6.716048 4.067096 3.013328 5.554509 5.892181 7.097084 1.784579 1.798765 0.000000 5.308041 9.263287 2.607961 4.772100 6.094727 4.981083 7.030853 3.553002 7.398601 6.346630 6.177784 8.491785 3.944126 5.454869 2.198790 8.658201 9.313359 4.168770 8.132654 1.104212 3.432361 2.153317 6.707491 4.270681 6.706816 6.372035 6.809833 7.252092 6.101169 8.678973 8.956313 5.913773 5.923902 2.484978 2.537490 9.528719 10.330194 5.217712 4.358930 3.871339 8.658130 7.540591 8.974918 0.000000 4.812715 9.471137 2.940987 4.377020 5.607736 4.986653 6.833696 2.900482 7.299723 6.493123 5.682218 8.214859 3.302511 4.696606 2.196033 8.706507 9.245039 2.893059 7.767015 1.108914 3.025093 2.144493 5.967800 4.550601 6.761507 6.786596 6.980264 6.666181 5.911969 8.413982 8.477578 4.853091 5.231157 3.089261 2.512178 9.617880 10.183439 3.899262 3.194275 2.286541 8.391584 7.004704 8.504053 1.773559 0.000000 5.999836 9.241814 2.622340 4.669089 4.905600 5.817796 6.014906 3.548718 7.198357 6.953552 3.891215 6.932188 2.145536 2.722218 3.935653 8.252303 8.158273 4.319619 8.039118 3.524583 1.097823 2.188035 5.501580 5.892534 5.687234 6.974096 7.892293 4.609537 3.784008 6.599417 7.351451 3.429115 2.346489 4.064896 5.006645 8.239524 9.121434 4.614806 5.320916 4.054296 8.966729 7.598080 8.430930 4.312827 3.942123 0.000000 0.6410893 0.1691594 0.1572219 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= 258 258 260 260 260 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14677 LenP2D= 47404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.310707698539 -962.471518858170 -0.160811159631 -962.636930286902 -0.165411428732 -959.808453394744 2.828476892157 -962.387591237499 -2.579137842755 -962.734486265470 -0.346895027971 -962.757836906512 -0.023350641042 -962.762076488938 -0.004239582427 -962.762391779944 -0.000315291005 -962.762402044229 -0.000010264285 -962.762859894096 -0.000457849867 -962.762860529944 -0.000000635848 -962.762860669412 -0.000000139468 -962.762860979230 -0.000000309818 -962.762861023594 -0.000000044364 -962.762861026379 -0.000000002785 -962.762861026734 -0.000000000356 -962.762861026731 0.000000000003 -962.762861026741 -0.000000000010 -962.762861027 19 9.590218823712e+02 -6.124504153702e+03 2.261698560993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.55131940e-01 7.29129267e-01 5.96353717e-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 8 8 8 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 -0.006453438 -0.012393599 0.034267891 -0.048681716 -0.053660573 -0.030825164 0.073909327 0.019968740 -0.030120498 0.003725270 0.002006034 -0.007508304 -0.007631190 0.007046396 0.000222387 -0.000534087 -0.002485152 -0.016403947 -0.003200595 -0.002852674 0.004791780 0.004591027 -0.002301551 -0.008666342 0.004101892 0.002516025 -0.014855055 -0.009605973 -0.008750583 -0.002546967 -0.004133583 0.006097565 0.000702619 0.002608486 0.006915677 0.000844888 -0.018909653 0.000837245 0.010841039 0.006166831 0.009688706 0.006525982 -0.001874298 -0.006769592 -0.001913614 0.045473503 0.041066638 0.027218451 -0.004710237 0.013577651 -0.001750912 0.003041503 -0.007758247 0.007863535 0.003599772 -0.001167392 0.014586815 0.000354561 -0.012239831 -0.003350514 0.020777216 0.002181843 -0.013146430 -0.060274060 -0.015289276 0.024176660 0.002958355 0.000927087 -0.008853851 -0.000491455 0.001856107 -0.001050553 -0.002462163 -0.001555217 0.004492981 0.002189353 0.001602243 0.000522919 0.002000694 0.000974227 -0.000195830 -0.000814318 -0.001429663 0.000654285 0.001535989 -0.001121476 0.000081286 0.000726743 0.001640430 -0.000264983 0.000183251 -0.000674422 0.002449608 -0.003821531 -0.001261895 -0.000556774 0.001466655 -0.002950609 -0.002086094 -0.000080074 0.000814138 0.000589210 0.002982154 0.003004370 -0.000133941 0.000052252 -0.002696544 -0.001228211 -0.002044301 -0.001385272 -0.000057449 -0.000953117 0.002789435 0.003495720 -0.001424691 -0.002303801 -0.000532979 0.005806669 0.001856716 -0.001008122 -0.004781686 -0.003319073 -0.002492180 -0.001256332 0.000756272 -0.001331685 -0.004439366 0.006741056 0.002279271 0.001004621 0.003258709 0.001845627 -0.000742639 0.001961146 0.000281784 0.000064381 0.004281986 0.002145660 0.073909327 0.013960436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.781027980719 -962.781595990272 -0.000568009553 -962.781557160195 0.000038830077 -962.781602786999 -0.000045626804 -962.781703994482 -0.000101207483 -962.781700877466 0.000003117016 -962.781705385321 -0.000004507855 -962.781705490141 -0.000000104820 -962.781705586248 -0.000000096107 -962.781705590523 -0.000000004276 -962.781705590959 -0.000000000435 -962.781705591122 -0.000000000164 -962.781705591121 0.000000000002 -962.781705591 13 9.579623806748e+02 -6.070147438540e+03 2.235163277732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -18.775819 -18.763137 -18.744282 -9.991529 -9.980359 -9.977234 -9.964250 -9.944399 -9.940878 -9.928078 -9.926629 -9.920553 -9.917802 -9.916503 -9.914563 -9.913011 -9.912544 -9.910883 -9.909316 -9.905602 -9.896638 -9.891145 -0.969781 -0.958679 -0.936222 -0.799828 -0.791333 -0.743055 -0.717484 -0.711302 -0.692272 -0.664787 -0.660483 -0.624546 -0.613624 -0.600214 -0.584434 -0.561786 -0.554576 -0.536421 -0.510261 -0.498770 -0.477975 -0.457513 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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 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13268 0.85895 0.96822 0.98799 1.28260 1.07116 0.96748 0.43830 0.32001 0.28156 1.13254 0.85913 0.97898 0.85486 1.13223 1.23441 1.00197 0.31661 0.35719 0.31021 1.13255 0.85913 0.97709 0.86722 1.03747 1.34421 0.97807 0.26688 0.45101 0.31914 1.17452 0.81359 0.74282 0.65092 0.87866 0.80837 0.80247 -0.06576 -0.09033 0.04147 1.17430 0.81390 0.71820 0.63649 0.86592 0.84761 0.91142 0.05642 0.00521 0.16824 1.17444 0.81391 0.75374 0.62431 0.92849 0.89910 0.72456 0.06711 0.12421 0.07417 1.17433 0.81396 0.71802 0.61179 0.86874 0.85734 0.88897 0.02858 0.00549 0.15917 1.17435 0.81372 0.71293 0.66504 0.84271 0.86600 0.86762 -0.01434 -0.04151 -0.00255 1.17432 0.81383 0.71850 0.55916 0.85980 0.86942 0.86419 -0.04996 -0.01115 -0.06021 1.17425 0.81409 0.72122 0.68008 0.85910 0.91180 0.91109 0.08394 0.17961 0.19156 1.17428 0.81415 0.72074 0.64432 0.86142 0.88472 0.91528 0.05523 0.16462 0.20938 1.17427 0.81418 0.71920 0.65333 0.85244 0.90293 0.90883 0.10357 0.21145 0.20258 1.17452 0.81376 0.76123 0.40443 0.87788 0.89435 0.75697 -0.07075 -0.24520 0.07473 1.17422 0.81411 0.71784 0.71529 0.88141 0.89582 0.91446 0.14641 0.16724 0.22541 1.17427 0.81413 0.71992 0.67089 0.86461 0.90037 0.89923 0.06467 0.18972 0.18540 1.17474 0.81366 0.79420 0.38860 0.82851 0.88982 0.70199 0.11978 0.08249 0.15468 1.17426 0.81415 0.72282 0.64915 0.90347 0.86326 0.91173 0.16000 0.10846 0.20414 1.17425 0.81420 0.72324 0.72410 0.92434 0.93657 0.84207 0.22899 0.25947 0.13798 1.17423 0.81422 0.72119 0.73523 0.93887 0.91625 0.85705 0.24529 0.22360 0.15695 1.17424 0.81411 0.72149 0.67400 0.87368 0.88436 0.93005 0.10881 0.15227 0.23748 1.17438 0.81392 0.74572 0.62545 0.88494 0.92405 0.81566 0.15866 0.21285 0.22271 1.17464 0.81389 0.79260 0.34846 0.81334 0.92707 0.71887 0.06817 0.03166 0.13258 0.51291 0.23183 0.52089 0.24588 0.51589 0.25479 0.50870 0.26682 0.50933 0.25105 0.51571 0.25427 0.51391 0.26747 0.51637 0.24451 0.51428 0.26629 0.50972 0.26575 0.51326 0.24674 0.51408 0.26821 0.51409 0.26171 0.50572 0.24489 0.50682 0.24269 0.51306 0.26964 0.50733 0.22829 0.51211 0.26086 0.50956 0.25686 0.50479 0.21251 0.51271 0.27289 0.50849 0.24144 0.50753 0.25710 0.51094 0.23361 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 O O O 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 -0.308956 -0.178127 -0.232772 0.243282 -0.197714 -0.184043 -0.126388 0.116048 0.262088 -0.526742 -0.444149 -0.542785 0.558079 -0.652203 -0.483236 0.051531 -0.511436 -0.765192 -0.782877 -0.570489 -0.578328 0.178725 0.255260 0.233230 0.229320 0.224483 0.239614 0.230022 0.218610 0.239114 0.219437 0.224530 0.240004 0.217716 0.224200 0.249384 0.250485 0.217299 0.264388 0.227027 0.233573 0.282701 0.214405 0.250069 0.235367 0.255447 0.00000 -7.88383132e-01 9.27503739e-01 1.07261570e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0039 2.3575 2.7263 4.1238 -175.6852 -124.1768 -136.4738 -13.3144 5.0188 3.0330 -30.2399 21.2685 8.9715 -13.3144 5.0188 3.0330 -107.6041 6.5754 1.6224 12.5449 24.0448 129.6267 -6.3906 7.7025 -10.2250 17.5827 -8848.6538 -1497.2166 -899.6267 -249.8841 175.7951 95.3986 -3.1950 29.0528 -6.5932 -1366.9611 -1531.7838 -409.0422 -52.5286 -5.7037 -15.8782 0 -962.7817056 7.167E-9 2.984E-5 -22.4826464,15.8125908,6.6700556,-9.8988956,3.7313308,2.2549953 C01 [X(C19H24O3)] -0.7883831 0.9275037 1.0726157 @ -0.000106609 -0.000062107 0.000039303 0.000035320 0.000023647 0.000014653 -0.000036081 0.000003031 -0.000031422 0.000076454 0.000059698 0.000030558 -0.000031637 -0.000045677 0.000000739 -0.000047042 0.000005317 -0.000001553 -0.000013344 0.000011120 -0.000001904 -0.000029346 0.000056742 0.000013729 0.000013648 -0.000035973 0.000035081 0.000033325 0.000013365 0.000001436 0.000029505 0.000019978 -0.000005875 -0.000004965 -0.000005552 -0.000007361 0.000004806 -0.000021287 -0.000001953 0.000002246 0.000017936 0.000010006 0.000007553 -0.000049554 -0.000006990 -0.000075037 -0.000059215 -0.000036398 0.000002133 0.000021656 0.000017451 -0.000002214 -0.000009431 0.000026449 0.000051042 0.000013771 -0.000049508 -0.000080577 -0.000017278 -0.000031591 -0.000052134 0.000034190 -0.000034781 0.000133956 0.000014295 0.000124057 0.000011711 0.000002161 -0.000018705 0.000049279 -0.000002082 -0.000001673 -0.000003342 -0.000004521 0.000009028 -0.000006296 0.000004267 -0.000014901 0.000010795 -0.000004772 -0.000010473 0.000004486 -0.000002536 -0.000002535 0.000002203 -0.000003018 0.000004686 -0.000009875 0.000003795 -0.000001692 0.000006085 -0.000005012 0.000000648 -0.000006979 -0.000001623 -0.000003779 0.000008445 0.000005224 0.000005368 -0.000009064 -0.000001815 -0.000007963 -0.000019523 0.000019658 -0.000014627 0.000001354 -0.000004058 -0.000006074 -0.000003450 -0.000006947 -0.000005013 0.000008856 0.000002421 0.000006486 0.000000145 0.000001217 -0.000014006 -0.000007472 0.000011649 -0.000007573 0.000000289 -0.000016742 0.000002399 0.000014195 -0.000012820 0.000014460 -0.000000547 -0.000000203 -0.000005619 0.000011049 -0.000001586 -0.000005740 0.000031536 0.000019317 -0.000024172 -0.000004883 0.000009356 -0.000002654 276.20149999999984 AuxInfo=1/0/N:19,18,14,11,12,17,20,15,21,10,13,22,7,5,16,6,9,8,4,3,2,1/CRV:9.3,11.3,12.3,15.3,20.1,21.1/rA:46OO1O1CCCCCCCCCC3CCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s5;s4;s7;s6s9;s5;s7;s8;s11s13;s8;s2s9;s12s16;s8;s9;s15;s13;s3s20s21;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000240036 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:19,18,14,11,12,17,20,15,21,10,13,22,7,5,16,6,9,8,4,3,2,1/CRV:9.3,11.3,12.3,15.3,20.1,21.1/rA:46OO1O1CCCCCCCCCC3CCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s5;s4;s7;s6s9;s5;s7;s8;s11s13;s8;s2s9;s12s16;s8;s9;s15;s13;s3s20s21;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5074.inp" -scrdir="/scratch/" chk=000240036-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 000240036 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 16 16 16 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000061 0.017150 0.004348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.991615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1914.2400462238 268 624 268 81 81 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:19,18,14,11,12,17,20,15,21,10,13,22,7,5,16,6,9,8,4,3,2,1/CRV:9.3,11.3,12.3,15.3,20.1,21.1/rA:46OO1O1CCCCCCCCCC3CCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s5;s4;s7;s6s9;s5;s7;s8;s11s13;s8;s2s9;s12s16;s8;s9;s15;s13;s3s20s21;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.304530 0.000000 6.698824 10.309411 0.000000 1.526657 5.370287 5.670543 0.000000 2.573023 4.993643 6.510666 1.560270 0.000000 1.508813 4.543666 6.373918 1.526603 2.643702 0.000000 3.260002 3.571022 7.548360 2.557714 1.548042 2.841361 0.000000 2.533762 6.894576 4.295722 1.580065 2.711341 2.698669 3.970621 0.000000 3.009930 2.495556 8.382335 3.009051 2.633343 2.540861 1.552190 4.582807 0.000000 2.566105 3.052189 7.665441 2.704841 3.128892 1.525063 2.505889 4.113210 1.540963 0.000000 3.933016 6.036583 5.948702 2.605835 1.552582 3.861161 2.497848 3.042574 3.935850 4.415274 0.000000 4.613732 3.684616 8.765409 4.001310 2.663745 4.364989 1.554105 5.325736 2.453013 3.801649 3.129966 0.000000 3.882530 7.572007 3.660645 2.595161 3.013415 3.886785 4.305081 1.535151 5.328965 5.103074 2.503022 5.419832 0.000000 4.295236 7.423440 4.907403 2.993353 2.590064 4.453668 3.894228 2.590499 5.180612 5.396106 1.540432 4.636294 1.510961 0.000000 3.196527 7.335146 3.682351 2.582659 3.978282 2.927161 4.935938 1.558962 5.289340 4.380843 4.337914 6.417075 2.531085 3.912837 0.000000 4.544398 1.253704 9.523728 4.445393 3.849254 3.911471 2.390194 5.987175 1.542725 2.602720 4.863720 2.468838 6.562055 6.280772 6.629441 0.000000 5.345160 2.491177 9.789983 4.948723 3.897768 4.852310 2.434381 6.400990 2.504661 3.819896 4.523998 1.554819 6.653436 6.048492 7.270819 1.544392 0.000000 2.757551 7.788540 4.996200 2.531494 3.454115 3.618955 4.874585 1.570513 5.352141 5.028009 3.896736 6.087830 2.488509 3.184113 2.562717 6.852654 7.257439 0.000000 3.034939 3.221985 9.256757 3.599564 3.220190 3.276534 2.623329 5.118804 1.563313 2.578466 4.668117 3.105489 6.015590 5.765000 5.969117 2.463982 3.248320 5.449174 0.000000 4.623856 8.831466 2.452058 3.974884 5.218427 4.468813 6.295896 2.594625 6.790200 5.909640 5.244911 7.710162 2.925507 4.426801 1.542157 8.108502 8.654761 3.177935 7.459732 0.000000 5.052420 8.617003 2.401239 3.801531 4.315194 4.887825 5.479066 2.550461 6.507904 6.125683 3.612950 6.578000 1.372038 2.508292 2.847791 7.668898 7.755441 3.412907 7.308375 2.547126 0.000000 5.448756 9.246281 1.269185 4.430640 5.322810 5.201462 6.419173 3.027480 7.218619 6.540000 4.897963 7.679691 2.517261 3.896106 2.537133 8.426704 8.728584 3.789486 8.026885 1.527592 1.476945 0.000000 2.634661 5.385540 7.170705 2.158909 1.109993 3.236621 2.190160 3.176296 2.983883 3.696627 2.176198 2.897435 3.563113 2.946671 4.578063 4.220161 4.202770 3.408054 3.005551 5.769706 4.927034 5.953597 0.000000 2.175973 5.215119 5.982854 2.257137 3.601423 1.096762 3.852537 2.871178 3.517565 2.206972 4.634838 5.390409 4.133055 5.008177 2.486839 4.761709 5.794480 3.828729 4.257383 3.966141 4.893501 4.890642 4.230250 0.000000 3.776821 3.643023 7.112112 2.813342 2.135128 2.936481 1.115874 4.043884 2.133750 2.586787 2.620528 2.153451 4.219995 3.985032 4.770372 2.638919 2.708482 5.230892 3.529816 6.068623 5.200510 6.077016 3.068087 3.749427 0.000000 3.491355 2.957047 7.587263 3.288840 3.668660 2.151604 2.856290 4.540879 2.182261 1.108866 4.685901 4.070355 5.351374 5.710818 4.597835 2.716931 3.887236 5.688220 3.506635 6.050614 6.208031 6.564975 4.439852 2.503764 2.489272 0.000000 2.905775 3.126757 8.403817 3.508299 4.066997 2.152459 3.480582 4.835935 2.198948 1.106718 5.445473 4.635836 5.991866 6.360614 4.946135 3.033515 4.452980 5.561245 2.709813 6.468629 7.002528 7.281599 4.457042 2.540277 3.660100 1.774645 0.000000 4.686773 6.243221 6.874026 3.531283 2.176374 4.737289 2.806499 4.058574 4.295742 5.084491 1.105799 2.854034 3.460427 2.177403 5.419833 5.015603 4.358240 4.695818 4.867928 6.293814 4.508329 5.873863 2.415135 5.604612 3.096182 5.385742 6.089900 0.000000 4.435994 5.860102 5.749663 2.992788 2.184092 3.975582 2.599924 3.417686 4.054649 4.389372 1.108779 3.250140 2.766994 2.165099 4.411764 4.774369 4.423983 4.581387 5.096534 5.286729 3.592773 4.810382 3.077631 4.632784 2.241304 4.389912 5.483268 1.777922 0.000000 5.343984 4.521865 8.625734 4.473455 3.043194 5.035424 2.226752 5.590148 3.430255 4.623778 2.933473 1.103143 5.375801 4.425056 6.714209 3.372239 2.217033 6.428539 4.185063 7.873321 6.416053 7.625879 3.378368 6.003499 2.456165 4.737784 5.551811 2.431613 2.893677 0.000000 4.681328 4.230575 9.264669 4.288514 2.889320 4.778159 2.202251 5.588082 2.860803 4.316685 3.460937 1.106305 5.739717 4.827621 6.821942 3.041318 2.208944 6.075855 2.928154 8.105204 6.988175 8.130764 2.682374 5.860243 3.082026 4.806150 5.024401 3.001933 3.885286 1.780846 0.000000 4.299928 7.838081 5.500784 3.291635 2.858587 4.817529 4.302030 2.879045 5.477115 5.800624 2.174394 4.940506 2.154578 1.109863 4.342325 6.661785 6.425021 2.891408 5.763699 4.827015 3.185148 4.463701 2.784400 5.431195 4.645384 6.292187 6.672856 2.497670 3.081550 4.828769 4.882790 0.000000 5.387293 8.179935 4.869515 4.036766 3.541818 5.443568 4.672774 3.530911 6.068766 6.325094 2.187318 5.217499 2.160428 1.104661 4.677909 7.031837 6.631927 4.123032 6.732168 4.937933 2.604940 4.079700 3.916897 5.946284 4.627971 6.524433 7.333054 2.511705 2.493538 4.785019 5.453210 1.778205 0.000000 3.538709 6.829161 3.803768 2.737741 4.018938 2.768537 4.682416 2.183618 5.027703 4.009873 4.324526 6.173591 2.870884 4.169361 1.107743 6.207959 6.874605 3.512251 5.960539 2.157766 3.077508 2.802600 4.826239 2.224608 4.287851 3.969224 4.646494 5.428459 4.130492 6.431328 6.742706 4.818444 4.850748 0.000000 2.906183 7.293964 4.556259 2.856664 4.396901 2.796987 5.263593 2.190389 5.308136 4.248636 5.062865 6.786138 3.481204 4.755864 1.106064 6.696891 7.525802 2.730837 5.808281 2.176264 3.910968 3.488478 4.860796 2.153346 5.217647 4.590740 4.575700 6.111006 5.225590 7.237914 7.120262 5.031335 5.619401 1.786636 0.000000 6.064836 2.792257 9.856295 5.483468 4.476524 5.355391 3.002097 6.844925 3.250881 4.311793 4.843931 2.219195 6.951257 6.376285 7.606193 2.158499 1.107142 7.866599 4.249083 8.928804 7.921161 8.883828 4.966001 6.196580 2.864170 4.093265 5.004653 4.694610 4.497171 2.423526 3.078506 6.901816 6.830314 7.074019 7.951296 0.000000 6.074925 2.845893 10.826874 5.836600 4.727739 5.741485 3.367569 7.313122 3.258713 4.655956 5.373923 2.250025 7.587825 6.882367 8.246574 2.190832 1.104763 8.037061 3.570558 9.646912 8.735775 9.744914 4.828272 6.710750 3.787335 4.816304 5.129685 5.055604 5.381635 2.849391 2.451288 7.145426 7.455323 7.906948 8.447933 1.771313 0.000000 2.967796 7.747148 5.752432 2.747232 3.174663 4.019070 4.665824 2.225910 5.254388 5.249799 3.573487 5.666046 2.780622 2.913275 3.534332 6.716641 6.947716 1.104036 5.173383 4.185113 3.880726 4.562881 2.827039 4.481576 5.197751 5.996033 5.823348 4.158299 4.461567 5.982665 5.488369 2.291735 3.862207 4.368574 3.748531 7.629679 7.632502 0.000000 2.379113 7.665800 5.680664 2.766908 3.890040 3.446101 5.144338 2.197303 5.300446 4.834541 4.662297 6.419012 3.453458 4.180369 2.773877 6.840469 7.442433 1.101392 5.219772 3.543283 4.346102 4.491769 3.761566 3.553010 5.570949 5.596373 5.157530 5.455919 5.325661 6.920294 6.365158 3.880439 5.171078 3.735910 2.482217 8.124403 8.176767 1.779347 0.000000 3.820655 8.839838 4.468181 3.511175 4.400342 4.576113 5.857792 2.216346 6.418031 6.035078 4.568160 7.044944 2.695385 3.532403 2.840031 7.902928 8.262938 1.103644 6.551975 2.875073 3.218068 3.392165 4.383122 4.627223 6.127373 6.618991 6.568755 5.351962 5.198802 7.286527 7.044588 3.210599 4.267578 3.878607 3.097388 8.822165 9.062283 1.785239 1.802624 0.000000 3.601710 3.033661 10.000414 4.402369 4.246062 3.751564 3.554529 5.900939 2.190495 2.832419 5.717496 4.003422 6.925333 6.796292 6.563810 2.710988 3.780811 6.205447 1.105091 8.082530 8.181343 8.779290 4.075124 4.572903 4.316723 3.708757 2.529757 5.955269 6.074501 5.103178 3.870583 6.805672 7.780788 6.517387 6.253511 4.728749 3.959341 6.022599 5.819449 7.304386 0.000000 2.261746 4.227110 8.734161 3.101379 2.971487 2.976924 2.937277 4.478110 2.199607 2.808301 4.484878 3.669053 5.495146 5.333701 5.384183 3.441499 4.153464 4.565871 1.100656 6.823463 6.810312 7.476948 2.555981 3.927006 3.881851 3.873229 2.930615 4.782219 5.078030 4.658939 3.384608 5.192900 6.369873 5.564327 5.154376 5.133497 4.541011 4.274036 4.255344 5.661687 1.789981 0.000000 3.891722 3.531921 9.894522 4.281407 3.528189 4.227829 2.877697 5.762473 2.228588 3.546498 4.795876 2.789104 6.473835 5.969128 6.783324 2.680296 2.970793 6.013636 1.105479 8.228012 7.802162 8.667335 3.121388 5.261276 3.885537 4.366021 3.767010 4.740083 5.294806 3.844263 2.293774 5.884269 6.858748 6.799023 6.716048 4.067096 3.013327 5.554509 5.892181 7.097084 1.784578 1.798765 0.000000 5.308041 9.263288 2.607961 4.772101 6.094727 4.981083 7.030853 3.553002 7.398602 6.346630 6.177785 8.491785 3.944126 5.454870 2.198790 8.658201 9.313360 4.168771 8.132655 1.104212 3.432361 2.153318 6.707491 4.270681 6.706816 6.372035 6.809833 7.252092 6.101170 8.678973 8.956313 5.913773 5.923903 2.484978 2.537491 9.528719 10.330195 5.217712 4.358930 3.871339 8.658130 7.540591 8.974919 0.000000 4.812715 9.471137 2.940987 4.377020 5.607736 4.986653 6.833697 2.900482 7.299723 6.493122 5.682218 8.214859 3.302511 4.696606 2.196034 8.706507 9.245039 2.893060 7.767015 1.108915 3.025094 2.144495 5.967800 4.550601 6.761508 6.786596 6.980264 6.666181 5.911969 8.413982 8.477578 4.853091 5.231158 3.089261 2.512178 9.617880 10.183440 3.899262 3.194275 2.286541 8.391584 7.004704 8.504054 1.773560 0.000000 5.999836 9.241814 2.622341 4.669089 4.905600 5.817796 6.014906 3.548718 7.198357 6.953552 3.891215 6.932188 2.145536 2.722218 3.935653 8.252303 8.158273 4.319620 8.039119 3.524583 1.097823 2.188035 5.501580 5.892534 5.687235 6.974096 7.892293 4.609537 3.784009 6.599417 7.351451 3.429115 2.346489 4.064896 5.006645 8.239525 9.121434 4.614806 5.320916 4.054296 8.966729 7.598080 8.430931 4.312827 3.942124 0.000000 C19H24O3 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 0 276.20149999999984 AuxInfo=1/0/N:19,18,14,11,12,17,20,15,21,10,13,22,7,5,16,6,9,8,4,3,2,1/CRV:9.3,11.3,12.3,15.3,20.1,21.1/rA:46OO1O1CCCCCCCCCC3CCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s5;s4;s7;s6s9;s5;s7;s8;s11s13;s8;s2s9;s12s16;s8;s9;s15;s13;s3s20s21;s5;s6;s7;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6410893 0.1691594 0.1572219 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= 16290 NPrTT= 82344 LenC2= 14677 LenP2D= 47404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -962.340164527935 -962.489252825143 -0.149088297208 -962.589878689701 -0.100625864558 -960.254845848624 2.335032841077 -962.436242063758 -2.181396215134 -962.700731910436 -0.264489846678 -962.687131937946 0.013599972490 -962.766012756704 -0.078880818758 -962.780653625335 -0.014640868631 -962.781531756836 -0.000878131501 -962.781597785676 -0.000066028840 -962.781602793493 -0.000005007817 -962.781755719645 -0.000152926151 -962.781756569564 -0.000000849919 -962.781756305960 0.000000263603 -962.781756777675 -0.000000471714 -962.781756800899 -0.000000023224 -962.781756803120 -0.000000002221 -962.781756803798 -0.000000000678 -962.781756803798 0.000000000000 -962.781756803831 -0.000000000034 -962.781756804 21 9.579621464296e+02 -6.070147004692e+03 2.235163055235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420942. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.51D+02 1.15D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.50D+02 3.26D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.09D-01 4.18D-02. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.33D-04 6.67D-04. 75 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.24D-08 1.17D-05. 4 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.66D-12 9.91D-08. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.29D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 633 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.224 0.559 186.817 -13.006 3.471 163.281 403.448 12.977 325.651 -51.354 7.596 329.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5981.700S Fri Feb 2 09:47:18 2018 -18.77583 -18.76313 -18.74428 -9.99153 -9.98036 -9.97725 -9.96426 -9.94441 -9.94089 -9.92808 -9.92662 -9.92055 -9.91780 -9.91651 -9.91456 -9.91301 -9.91255 -9.91089 -9.90931 -9.90561 -9.89665 -9.89115 -0.96979 -0.95867 -0.93622 -0.79983 -0.79133 -0.74306 -0.71748 -0.71130 -0.69228 -0.66479 -0.66048 -0.62455 -0.61362 -0.60022 -0.58444 -0.56179 -0.55458 -0.53642 -0.51026 -0.49877 -0.47798 -0.45752 -0.44694 -0.44090 -0.43883 -0.42992 -0.41737 -0.41415 -0.40238 -0.39989 -0.38819 -0.38559 -0.38390 -0.37458 -0.36597 -0.36470 -0.36121 -0.35628 -0.35418 -0.34539 -0.34129 -0.33718 -0.33407 -0.33263 -0.32509 -0.32243 -0.31917 -0.30934 -0.30073 -0.29831 -0.29475 -0.29137 -0.28353 -0.28222 -0.25983 -0.23569 -0.21968 -0.20041 -0.19150 -0.09206 -0.07080 0.00476 0.02340 0.03087 0.05722 0.06526 0.07388 0.08174 0.08340 0.08809 0.09145 0.10593 0.10737 0.11213 0.11342 0.11814 0.12161 0.12483 0.12920 0.12976 0.13366 0.13791 0.14213 0.14494 0.14800 0.15308 0.15811 0.15998 0.16243 0.16726 0.17347 0.18004 0.18422 0.18844 0.19126 0.19861 0.20223 0.20411 0.21257 0.21510 0.22072 0.22650 0.22955 0.23523 0.23994 0.24658 0.25569 0.25971 0.26359 0.27645 0.28619 0.28797 0.29143 0.29521 0.29734 0.30304 0.30836 0.31822 0.32653 0.33434 0.33762 0.34651 0.35535 0.35878 0.36155 0.37338 0.37591 0.37803 0.38384 0.38670 0.40010 0.40457 0.41195 0.41636 0.42699 0.43339 0.43555 0.45005 0.45349 0.45759 0.46137 0.46994 0.47628 0.49437 0.50124 0.50852 0.51477 0.52039 0.52728 0.52978 0.54304 0.54744 0.55881 0.57109 0.57440 0.59171 0.59906 0.60377 0.62811 0.65129 0.65560 0.66033 0.66380 0.68596 0.69636 0.71579 0.72657 0.75504 0.76558 0.77697 0.82666 0.82909 0.84133 0.85119 0.87338 0.87912 0.88996 0.89222 0.90991 0.91557 0.92898 0.93773 0.94799 0.95050 0.96349 0.97525 0.98046 0.98442 0.99640 1.01874 1.03701 1.04316 1.05159 1.07727 1.08635 1.10434 1.11271 1.12571 1.13311 1.15158 1.15487 1.16601 1.17142 1.17906 1.19005 1.19885 1.22340 1.23266 1.25131 1.27814 1.29491 1.30372 1.33714 1.35982 1.38150 1.39071 1.43330 1.45962 1.48262 1.50680 1.60868 1.69852 1.70533 1.76827 22.35544 22.45173 22.51266 22.53554 22.56850 22.58489 22.60026 22.60793 22.61621 22.63975 22.65841 22.66802 22.67613 22.68049 22.69176 22.71931 22.73255 22.74089 22.77733 41.54184 41.54738 41.56512 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 O O O 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 -0.308963 -0.178129 -0.232760 0.243257 -0.197549 -0.184023 -0.126776 0.115900 0.262441 -0.526812 -0.444136 -0.542698 0.558023 -0.652004 -0.483301 0.051529 -0.511448 -0.765254 -0.783063 -0.570461 -0.578298 0.178651 0.255158 0.233236 0.229393 0.224513 0.239630 0.230023 0.218651 0.239104 0.219444 0.224481 0.239982 0.217752 0.224208 0.249385 0.250489 0.217308 0.264415 0.227060 0.233595 0.282717 0.214438 0.250076 0.235388 0.255429 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 O O O C C C C C C C C C C C C C C C C C C C -0.308963 -0.178129 -0.232760 0.243257 0.057609 0.049214 0.102617 0.115900 0.262441 -0.062669 0.004539 -0.084151 0.558023 -0.187542 -0.041341 0.051529 -0.011574 -0.056471 -0.052313 -0.084997 -0.322869 0.178651 0.00000 -8.15257521e-01 9.48150401e-01 1.03356841e+00 2.53224029e+02 5.58554035e-01 1.86816783e+02 -1.30059971e+01 3.47088220e+00 1.63280755e+02 -12.0705 -6.8917 -0.0006 -0.0005 0.0005 6.2986 27.2830 44.7175 71.9963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2381 44.6793 71.9961 107.4542 126.6358 144.3832 161.9098 182.6031 193.6038 208.7753 225.2414 238.8860 246.6397 252.6509 264.3594 279.2000 292.5701 305.3481 345.4246 367.8215 377.5110 396.2768 402.2531 447.4044 464.8248 468.6558 498.3985 521.7087 534.4187 547.1163 561.5555 574.9568 585.6753 616.4872 649.6254 667.6042 679.4347 715.9529 768.6531 774.8010 793.9573 823.5795 827.7797 846.3636 856.8021 884.0244 899.1775 903.4578 930.1203 935.3395 949.2236 959.8444 972.3298 985.9680 999.9273 1016.6291 1028.8068 1031.6024 1058.6784 1062.4739 1067.0138 1085.5755 1097.2631 1101.0353 1103.3621 1126.5331 1148.3982 1156.6437 1166.5287 1178.9379 1188.0357 1197.6492 1200.9281 1216.4768 1223.8211 1231.0163 1244.8711 1261.2138 1268.2819 1274.0013 1279.7572 1290.9348 1301.4987 1315.4006 1323.5853 1325.1523 1327.8998 1340.9751 1346.2346 1356.7630 1371.1348 1376.1632 1378.8149 1391.8083 1428.4747 1445.5158 1447.8583 1457.4580 1468.1240 1468.3693 1469.0840 1469.8937 1483.8916 1485.0914 1495.4269 1586.8972 1628.0185 1656.0395 2905.6223 2966.8113 2969.8819 2977.2566 2981.0192 2982.1184 2985.4408 2986.1187 2994.5974 2999.4677 3005.3572 3039.5329 3041.6931 3045.9017 3048.4493 3058.7648 3065.7772 3072.1108 3076.3312 3086.3329 3102.6314 3110.1472 3111.1709 3121.8157 4.4084 5.8535 5.4330 3.1913 2.6338 4.5177 2.9766 1.3992 2.9902 2.4505 1.2984 2.4243 2.9499 2.4414 2.8160 3.1544 2.8561 3.1542 4.1293 2.7176 3.4362 3.0367 3.2375 3.3275 4.7255 3.7382 4.0387 2.8950 2.6980 2.4035 3.1023 3.5433 4.7182 3.9692 3.6410 3.2133 4.8072 3.9211 4.0202 2.2951 2.4450 2.0170 2.5537 2.4153 2.4720 1.4741 2.0018 2.2028 1.7913 1.8745 1.9215 2.2394 2.3204 2.2290 2.1461 1.9785 1.8587 1.6736 2.3549 2.5172 1.8362 2.3736 2.0405 2.1020 2.0094 1.8273 2.0703 2.3916 1.6627 1.5152 2.2810 1.3335 1.9553 1.5865 1.8994 1.5632 1.5010 1.4565 1.5887 1.6053 1.7624 1.7676 1.5734 1.9709 1.4269 1.4466 1.6604 1.5391 2.0777 1.4263 1.3260 1.2676 1.2568 1.5902 1.0787 1.0746 1.0833 1.0790 1.0867 1.0796 1.0743 1.0710 1.0777 1.0603 1.0582 9.9757 7.7811 12.0038 1.0810 1.0683 1.0751 1.0665 1.0616 1.0602 1.0373 1.0629 1.0357 1.0597 1.0662 1.0996 1.0986 1.1011 1.0980 1.0983 1.0963 1.1005 1.1002 1.0995 1.0885 1.1003 1.0992 1.0913 0.0019 0.0069 0.0166 0.0217 0.0249 0.0555 0.0460 0.0275 0.0660 0.0629 0.0388 0.0815 0.1057 0.0918 0.1159 0.1449 0.1440 0.1733 0.2903 0.2166 0.2885 0.2810 0.3086 0.3924 0.6016 0.4838 0.5911 0.4643 0.4540 0.4239 0.5764 0.6901 0.9535 0.8888 0.9053 0.8438 1.3075 1.1842 1.3995 0.8118 0.9081 0.8061 1.0310 1.0194 1.0692 0.6787 0.9536 1.0594 0.9130 0.9662 1.0201 1.2156 1.2925 1.2767 1.2643 1.2048 1.1591 1.0494 1.5551 1.6742 1.2317 1.6481 1.4475 1.5014 1.4413 1.3663 1.6087 1.8851 1.3331 1.2408 1.8969 1.1269 1.6615 1.3832 1.6761 1.3957 1.3705 1.3650 1.5056 1.5352 1.7006 1.7356 1.5703 2.0093 1.4728 1.4966 1.7250 1.6307 2.2186 1.5470 1.4688 1.4144 1.4078 1.8149 1.2968 1.3229 1.3380 1.3504 1.3800 1.3715 1.3660 1.3633 1.3981 1.3778 1.3942 14.8010 12.1510 19.3959 5.3774 5.5400 5.5869 5.5699 5.5585 5.5553 5.4474 5.5839 5.4724 5.6171 5.6738 5.9853 5.9887 6.0185 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38.0897 16.7631 30.4512 27.9966 9.3532 1.2734 9.1492 8 8 8 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 0.02 -0.02 -0.13 -0.04 0.02 0.04 0.11 -0.09 0.13 0.00 0.02 -0.08 0.00 0.01 -0.04 0.01 0.05 -0.13 -0.04 0.02 0.04 -0.01 0.03 -0.03 0.00 -0.01 -0.01 0.00 0.05 -0.10 -0.01 0.00 -0.11 -0.06 -0.03 0.16 0.01 0.02 -0.08 0.00 0.04 -0.15 0.03 -0.01 0.06 -0.04 0.00 0.06 -0.09 -0.01 0.18 -0.07 0.12 0.00 0.05 -0.10 -0.01 0.03 -0.03 0.13 0.04 -0.03 -0.04 0.06 -0.05 0.08 0.07 0.03 -0.02 0.02 0.08 -0.17 -0.10 0.09 0.02 -0.02 0.13 -0.10 0.03 0.03 -0.16 -0.01 0.02 -0.13 -0.04 -0.04 -0.11 -0.11 0.01 0.20 -0.02 -0.10 0.17 0.03 0.12 -0.15 -0.02 0.03 -0.22 0.08 -0.06 0.03 -0.01 0.01 0.09 -0.15 0.06 0.21 -0.07 -0.08 0.24 -0.10 0.15 -0.06 -0.08 0.13 0.04 -0.08 0.13 0.05 0.09 -0.13 -0.04 0.07 -0.09 -0.04 0.02 -0.15 0.03 0.06 -0.06 0.18 -0.01 0.02 0.16 0.05 -0.04 -0.07 0.00 0.01 -0.01 -0.13 -0.06 0.21 0.19 0.08 0.29 -0.01 -0.01 -0.05 -0.01 0.00 -0.07 -0.04 -0.02 0.00 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