Gaussian 09 GINC-KIMIK2022 CBGUSER 000015900 EM64L-G09RevD.01 21-Apr-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 296.2557999999998 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,22,20,21,13,18,19,15,17,3,4,2,1/E:(12,13)(15,16)(19,20)/CRV:11.3,12.3,13.3,15.3,16.3,18.3,19.1,20.1/rA:52SOO1O1CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s1;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8843.inp" -scrdir="/scratch/" chk=000015900.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015900 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 32 16 16 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 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 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 16 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 17 15 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 43 44 45 46 47 18 19 20 48 21 49 22 50 22 51 52 1.6343 1.45 1.4508 1.7651 1.4203 1.5325 1.5305 1.0968 1.0969 1.5329 1.0975 1.0975 1.5321 1.0969 1.097 1.5308 1.0969 1.0967 1.5308 1.0971 1.097 1.5323 1.0969 1.097 1.5324 1.0965 1.0965 1.5292 1.0971 1.0972 1.5238 1.0972 1.0972 1.5214 1.0961 1.0959 1.0956 1.0957 1.0947 1.0945 1.0946 1.395 1.3951 1.3949 1.0863 1.3949 1.0862 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 2 2 2 13 13 43 14 14 14 45 45 46 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 17 4 17 17 15 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 13 43 44 43 44 44 45 46 47 46 47 47 18 19 19 20 48 48 21 49 49 22 50 50 22 51 51 21 52 52 109.0639 107.8889 104.1288 121.4762 105.9523 106.9931 118.8428 113.3205 109.0024 108.9911 109.4574 109.0779 106.7829 115.937 108.4103 108.6976 108.7651 108.32 106.2952 113.2859 109.0889 109.2491 109.104 109.1193 106.7881 113.4244 108.727 109.2062 109.1335 109.3607 106.773 113.3378 108.9513 109.0726 109.183 109.3031 106.7839 113.346 109.1306 109.1986 108.8666 109.3187 106.7696 111.165 109.4886 109.6279 109.6908 109.5403 107.2442 113.5098 109.1613 108.7692 109.1353 109.3165 106.7262 112.2174 110.1009 110.176 109.1117 109.2202 105.805 111.3401 109.7821 109.787 109.1262 109.4427 107.2705 109.9541 109.1717 109.0511 110.0425 110.0742 108.5166 111.0259 110.2257 110.9869 108.0703 108.3308 108.0958 120.0009 120.0037 119.9953 120.0006 121.2517 118.7461 119.9918 121.3088 118.6974 120.0027 120.0059 119.9913 120.0079 120.0078 119.9842 120.0018 120.0042 119.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 17 2 2 3 3 4 4 1 1 1 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 1 1 19 19 1 1 18 18 17 17 48 48 17 17 49 49 18 18 50 50 19 19 51 51 1 1 1 1 1 1 1 1 1 2 2 2 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 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 2 2 2 17 17 17 17 17 17 15 15 15 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 15 15 15 18 19 18 19 18 19 13 43 44 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 2 43 44 2 43 44 2 43 44 45 46 47 45 46 47 45 46 47 20 48 20 48 21 49 21 49 22 50 22 50 22 51 22 51 21 52 21 52 20 52 20 52 67.2416 -66.5512 179.9999 90.0021 -89.9857 -155.0209 24.9913 -24.0859 155.9263 179.9987 59.1851 -59.2246 -176.2789 61.1118 -54.0292 61.5733 -61.0359 -176.1769 -54.6253 -177.2346 67.6244 -179.4871 -57.7531 58.6435 -57.5931 64.1409 -179.4625 58.908 -179.358 -62.9614 -177.5485 -55.9441 60.2088 -55.1264 66.478 -177.3691 60.0021 -178.3934 -62.2405 179.001 57.2301 -58.9866 57.2755 -64.4954 179.2879 -59.0571 179.172 62.9553 176.375 54.8744 -61.4953 54.9982 -66.5025 177.1279 -61.4681 177.0312 60.6616 -178.8542 59.7939 -57.5978 -57.2129 -178.5648 64.0435 59.2621 -62.0899 -179.4816 -178.8952 -56.9168 59.179 -57.2466 64.7317 -179.1724 59.0421 -178.9796 -62.8837 -178.9327 -57.1913 59.134 -57.6991 64.0423 -179.6324 59.7597 -178.4989 -62.1736 -176.9007 -55.9467 61.7438 61.1064 -177.9396 -60.2491 -55.2799 65.674 -176.6354 179.1675 -60.5445 59.0089 56.8627 177.1507 -63.2959 -58.3559 61.9321 -178.5145 60.4188 -179.8608 -60.1336 -60.9185 58.8018 178.529 -178.0251 -58.3047 61.4225 -179.9776 -0.4472 0.0102 179.5406 179.9808 0.5021 -0.007 -179.4857 -0.0134 179.8789 -179.5554 0.3369 0.0069 -179.8708 179.4991 -0.3786 0.0132 179.9405 -179.8791 0.0482 -0.01 -179.9372 179.8677 -0.0595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94946 LenC2= 12429 LenP2D= 37605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.53D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00331 0.00338 0.00339 0.00341 0.00355 0.00359 0.00362 0.00376 0.00449 0.00483 0.00832 0.01397 0.01668 0.02143 0.02151 0.02156 0.02156 0.02157 0.02158 0.02159 0.02191 0.02585 0.03424 0.03437 0.03446 0.03451 0.03454 0.03474 0.03494 0.03509 0.03544 0.03702 0.04784 0.04798 0.04799 0.04803 0.04804 0.04810 0.04817 0.04820 0.04871 0.04893 0.05514 0.05531 0.05614 0.05650 0.08081 0.08335 0.08389 0.08434 0.08444 0.08448 0.08457 0.08461 0.08467 0.08478 0.08996 0.10790 0.12029 0.12095 0.12214 0.12245 0.12269 0.12278 0.12288 0.12292 0.12296 0.12301 0.12368 0.13043 0.13448 0.14599 0.15997 0.16000 0.16000 0.16000 0.16001 0.16028 0.16082 0.16136 0.16908 0.19971 0.21703 0.21905 0.21907 0.21909 0.21909 0.21911 0.21930 0.21939 0.21953 0.22000 0.22004 0.22107 0.22464 0.22977 0.24994 0.25143 0.28053 0.29160 0.29196 0.29226 0.29259 0.29346 0.29363 0.29392 0.29458 0.29739 0.30313 0.31119 0.33961 0.33969 0.33991 0.33993 0.34006 0.34007 0.34015 0.34018 0.34021 0.34023 0.34027 0.34029 0.34031 0.34040 0.34067 0.34075 0.34091 0.34105 0.34127 0.34166 0.34212 0.34262 0.34287 0.34447 0.35106 0.35251 0.35257 0.35262 0.35270 0.37139 0.38340 0.42361 0.42378 0.46457 0.46487 0.46524 0.48820 0.51934 0.95763 RFO step: Lambda=-1.64529316D-07. 1 2 0.00119955 0.00000097 0.00000030 0.00000008 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 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 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-0.00017 -0.00015 -0.00013 -0.00017 -0.00011 -0.00009 -0.00013 -0.00007 -0.00010 -0.00008 -0.00002 -0.00005 -0.00003 -0.00003 -0.00006 -0.00004 -0.00009 -0.00011 -0.00009 -0.00009 -0.00011 -0.00009 -0.00006 -0.00008 -0.00007 0.00037 0.00036 0.00038 0.00040 0.00038 0.00041 0.00040 0.00039 0.00042 -0.00031 -0.00031 -0.00033 -0.00034 -0.00034 -0.00036 -0.00024 -0.00025 -0.00027 0.00041 0.00040 0.00036 0.00042 0.00041 0.00038 0.00039 0.00038 0.00035 0.00039 0.00022 0.00017 0.00000 -0.00039 -0.00020 -0.00016 0.00002 -0.00021 -0.00008 -0.00003 0.00010 0.00020 0.00007 0.00001 -0.00012 0.00026 0.00000 0.00013 -0.00013 -0.00026 0.00001 -0.00013 0.00014 3.52998 3.06501 3.06509 3.54620 2.80906 2.92028 2.92007 2.09808 2.09808 2.92007 2.09819 2.09818 2.92025 2.09798 2.09796 2.92058 2.09820 2.09820 2.92022 2.09737 2.09737 2.92014 2.09833 2.09832 2.92585 2.09694 2.09697 2.92145 2.09833 2.09832 2.90032 2.09106 2.09105 2.91777 2.09635 2.09636 2.09316 2.09304 2.09112 2.08941 2.09112 2.65253 2.65253 2.67204 2.06825 2.67204 2.06821 2.67430 2.06868 2.67433 2.06868 2.06979 1.89723 1.89632 1.68446 2.09653 1.92215 1.92179 1.96438 1.97599 1.90702 1.90703 1.90778 1.90793 1.85412 1.97981 1.90658 1.90655 1.90657 1.90669 1.85340 1.97841 1.90653 1.90670 1.90706 1.90704 1.85398 1.97732 1.90754 1.90758 1.90684 1.90684 1.85364 1.97146 1.90800 1.90801 1.90842 1.90858 1.85579 1.97994 1.90650 1.90647 1.90667 1.90670 1.85329 1.96669 1.90663 1.90634 1.91170 1.91174 1.85753 1.97782 1.90858 1.90864 1.90562 1.90564 1.85342 1.94234 1.92000 1.92013 1.90426 1.90419 1.87144 1.97258 1.90456 1.90455 1.91228 1.91224 1.85383 1.84304 1.91351 1.91350 1.93888 1.93927 1.91440 1.93674 1.94754 1.93673 1.88137 1.87728 1.88136 2.05555 2.05580 2.17158 2.04726 2.10608 2.12971 2.04724 2.10624 2.12956 2.09712 2.08753 2.09854 2.09712 2.08752 2.09854 2.10604 2.08857 2.08857 1.15603 -1.15365 -3.14008 1.58469 -1.58014 -2.73184 0.38651 -0.38085 2.73750 3.13265 1.04257 -1.06000 3.14042 1.00909 -1.01130 1.00981 -1.12152 3.14127 -1.01196 3.13989 1.11950 3.14068 -1.01154 1.00961 -1.01233 1.11864 3.13979 1.01037 3.14134 -1.12070 3.14107 -1.01143 1.01036 -1.01078 1.11990 -3.14149 1.00969 3.14037 -1.12102 3.13918 1.01013 -1.01474 1.00851 -1.12055 3.13777 -1.01312 3.14101 1.11614 3.14055 1.00906 -1.01113 1.00948 -1.12202 3.14098 -1.01151 3.14018 1.11999 3.14044 1.01139 -1.01386 -1.01393 3.14021 1.11495 1.01150 -1.11755 3.14038 3.14131 -1.01167 1.01104 -1.01047 1.11973 -3.14075 1.00993 3.14013 -1.12034 3.13856 -1.03198 1.02590 -1.01845 1.09420 -3.13110 1.01272 3.12537 -1.09993 3.14144 -1.00947 1.00922 1.00959 -3.14132 -1.12263 -1.00980 1.12248 3.14117 3.13975 -1.07016 1.06627 1.01791 3.09119 -1.05557 -1.02148 1.05180 -3.09496 1.04283 3.14135 -1.04333 -1.08512 1.01340 3.11190 -3.11245 -1.01393 1.08457 3.12014 -0.00387 0.00347 -3.12054 -3.12024 0.00369 -0.00358 3.12035 0.00142 -3.13979 3.12517 -0.01603 -0.00120 3.13991 -3.12488 0.01623 -0.00602 -3.14094 3.13518 0.00026 0.00591 3.14083 -3.13519 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000016 0.007310 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.002198e-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 R51 R52 1 1 1 1 2 5 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 16 16 16 17 17 18 18 19 19 20 20 21 21 22 2 3 4 17 15 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 43 44 45 46 47 18 19 20 48 21 49 22 50 22 51 52 1.8676 1.6221 1.6221 1.8761 1.4865 1.5454 1.5453 1.1103 1.1103 1.5452 1.1103 1.1103 1.5453 1.1102 1.1102 1.5455 1.1103 1.1103 1.5453 1.1099 1.1099 1.5453 1.1104 1.1104 1.5483 1.1097 1.1097 1.546 1.1104 1.1104 1.5348 1.1066 1.1065 1.544 1.1094 1.1094 1.1077 1.1076 1.1066 1.1057 1.1066 1.4037 1.4037 1.414 1.0945 1.414 1.0945 1.4152 1.0947 1.4152 1.0947 1.0953 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 11 11 11 15 15 39 12 12 12 16 16 41 2 2 2 13 13 43 14 14 14 45 45 46 1 1 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 4 17 4 17 17 15 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 13 43 44 43 44 44 45 46 47 46 47 47 18 19 19 20 48 48 21 49 49 22 50 50 22 51 51 21 52 52 108.687 108.6325 96.5639 120.1397 110.1164 110.0974 112.5353 113.2165 109.2646 109.2665 109.3084 109.3149 106.2314 113.4292 109.2394 109.2391 109.2408 109.246 106.1917 113.3516 109.2364 109.2475 109.2664 109.2672 106.2244 113.291 109.2945 109.2994 109.2522 109.2543 106.2045 112.9602 109.3191 109.3208 109.3428 109.3532 106.3282 113.4385 109.2345 109.2348 109.2438 109.248 106.1858 112.6823 109.2414 109.2267 109.5341 109.5348 106.4263 113.3201 109.3544 109.3555 109.1848 109.1856 106.1927 111.2859 110.0054 110.0121 109.1091 109.1045 107.2278 113.0197 109.1243 109.1233 109.566 109.564 106.2146 105.5959 109.6358 109.635 111.0929 111.1136 109.6849 110.9651 111.5873 110.9651 107.7951 107.5602 107.7953 117.7809 117.796 124.4082 117.307 120.6623 122.0226 117.3062 120.6709 122.0147 120.1566 119.6028 120.2406 120.1573 119.6026 120.2401 120.6636 119.6678 119.6675 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 17 2 2 3 3 4 4 1 1 1 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 1 1 19 19 1 1 18 18 17 17 48 48 17 17 49 49 18 18 50 50 19 19 51 1 1 1 1 1 1 1 1 1 2 2 2 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 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 2 2 2 17 17 17 17 17 17 15 15 15 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 15 15 15 18 19 18 19 18 19 13 43 44 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 2 43 44 2 43 44 2 43 44 45 46 47 45 46 47 45 46 47 20 48 20 48 21 49 21 49 22 50 22 50 22 51 22 51 21 52 21 52 20 52 20 66.2104 -66.1204 -179.9372 90.798 -90.5461 -156.5204 22.1355 -21.8184 156.8375 179.5262 59.771 -60.6944 179.9066 57.7905 -57.9708 57.8306 -64.2856 179.9531 -58.0075 179.8764 64.1151 179.9353 -57.971 57.8324 -58.0131 64.0806 179.884 57.8765 179.9702 -64.2264 179.9746 -57.949 57.8919 -57.9101 64.1663 -179.9928 57.8558 179.9323 -64.2269 179.8676 57.8823 -58.1325 57.7906 -64.1947 179.7904 -58.0405 179.9742 63.9594 179.9504 57.8277 -57.9213 57.8503 -64.2723 179.9786 -57.9418 179.9356 64.1865 179.9427 57.956 -58.0802 -58.0854 179.928 63.8917 57.961 -64.0257 179.9381 179.9876 -57.9591 57.9326 -57.8949 64.1584 -179.95 57.8667 179.92 -64.1884 179.8309 -59.1222 58.7852 -58.348 62.699 -179.3936 58.028 179.0749 -63.0177 179.9701 -57.8587 57.8021 57.8223 -180.0064 -64.3457 -57.8802 64.2911 179.9519 179.9119 -61.2977 61.1115 58.3415 177.1318 -60.4589 -58.5123 60.2781 -177.3127 59.7265 179.9634 -59.7995 -62.197 58.0399 178.277 -178.3527 -58.1158 62.1213 178.7481 -0.2347 0.1893 -178.7935 -178.7543 0.223 -0.1957 178.7816 0.0932 -179.8921 179.0611 -0.9241 -0.0804 179.8992 -179.043 0.9366 -0.36 -179.9626 179.6252 0.0225 0.3533 179.956 -179.6261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2557999999998 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0.02333 0.08866 0.23577 -0.01956 -0.05893 -0.16861 2.12600 -1.68344 0.05476 -0.84993 -0.60013 -0.16979 0.04339 0.01511 -0.07469 -0.00866 0.06905 -0.02245 0.01027 0.01742 -0.00966 -0.06283 3.20219 0.21086 0.01653 -0.17752 0.00594 0.16959 -2.36152 0.33635 0.04924 0.09312 -0.16378 -0.13090 0.04825 0.02673 -0.06818 -0.13172 -0.07926 0.01673 0.09520 -0.11926 -0.00090 -0.01534 -0.00522 -0.00207 0.01953 -0.00378 -0.00238 -0.00010 -0.00257 -0.00122 0.00007 0.00050 0.00009 -0.03352 0.01379 0.00013 0.01367 -0.02483 1 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.5420 -3.9328 0.0003 3.9700 -129.9463 -150.3444 -140.2630 -30.9180 -0.0853 0.1391 10.2383 -10.1599 -0.0785 -30.9180 -0.0853 0.1391 291.1483 -46.8713 0.0300 8.6066 -204.7067 -1.5987 30.6168 -28.9317 0.0163 -1.0072 -33569.6503 -1228.2379 -548.3231 -1862.2729 -6.8655 -342.5954 2.6498 -4.2211 -0.2785 -6045.9440 -5651.0641 -303.7955 7.0553 1.6873 -178.6168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2557999999998 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,22,20,21,13,18,19,15,17,3,4,2,1/E:(12,13)(15,16)(19,20)/CRV:11.3,12.3,13.3,15.3,16.3,18.3,19.1,20.1/rA:52SOO1O1CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s1;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8215375 0.0382405 0.0374870 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= 250 251 252 253 253 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 94946 LenC2= 12297 LenP2D= 37035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.10D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 245 247 248 249 250 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1325.25345977085 -1325.32147931210 -0.068019541251 -1325.85029262692 -0.528813314818 -1324.47015653882 1.380136088098 -1325.94649170689 -1.476335168072 -1326.08333654051 -0.136844833623 -1326.08727750342 -0.003940962908 -1326.08760325671 -0.000325753284 -1326.08781504216 -0.000211785455 -1326.08782728821 -0.000012246044 -1326.08810839340 -0.000281105195 -1326.08810775293 0.000000640466 -1326.08810878648 -0.000001033549 -1326.08810879739 -0.000000010904 -1326.08810882100 -0.000000023613 -1326.08810882605 -0.000000005046 -1326.08810882619 -0.000000000146 -1326.08810882620 -0.000000000005 -1326.08810883 18 1.322581576743e+03 -6.665391200334e+03 2.237006562891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13248191e-01 -1.54727325e+00 1.08323223e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 8 8 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 0.029046698 -0.094024144 -0.001758911 -0.041410293 -0.073752052 0.000890778 0.011364019 0.091353065 0.155278262 0.010137782 0.091776924 -0.153452282 -0.003748171 -0.000878317 0.001421424 -0.000399205 0.003278050 0.000787927 0.000564704 -0.001862604 -0.000532869 0.004272737 -0.000250798 -0.001612806 -0.002862032 0.002969018 -0.000567193 0.000466078 -0.002136402 -0.000822962 0.002577364 -0.004162478 0.000023312 0.004105150 0.004795846 0.000802554 0.007186562 -0.003710983 0.000381364 0.002833189 -0.003516222 0.001287274 -0.028138768 0.019850603 0.000029010 -0.005998784 0.001758978 -0.000783012 0.018877314 -0.036776374 -0.001146733 -0.006815259 0.003732462 -0.014310619 -0.006824290 0.003621685 0.014512782 0.004407162 -0.002545538 -0.007193500 0.004376832 -0.002672258 0.006903225 0.007941744 -0.008512451 0.000084007 0.001166761 -0.005885163 -0.006052024 0.000881951 -0.005986686 0.006321030 -0.001077875 0.005384109 -0.006540415 -0.000064323 0.006444288 0.005836112 -0.000597074 0.005824619 -0.006189211 -0.000942769 0.005628522 0.006017537 -0.000177858 -0.006716761 -0.005701229 0.000210047 -0.005363588 0.006656157 0.000804889 -0.005515777 -0.005892675 0.000909426 -0.005280392 0.006001749 0.000134056 0.005592464 -0.006516015 -0.000848193 0.006005050 0.005716685 -0.000654130 0.005590236 0.005910110 -0.001136825 0.005478952 -0.005859296 0.000497347 -0.005932486 -0.005676348 -0.000725861 -0.005339490 0.006379531 0.000391732 -0.003015260 0.006108607 0.000261184 -0.002818331 -0.006112668 0.000518883 0.006531316 0.005050589 0.000596586 0.005301910 -0.006240032 -0.001426003 0.005875184 -0.006872925 -0.001748405 0.005794356 0.006970616 -0.000465552 -0.004293414 0.005838834 -0.008063438 0.001275053 -0.000412447 -0.000349011 -0.005651665 -0.004874879 -0.003737755 0.005143310 -0.003616690 -0.003716562 0.005209250 0.003531421 0.001510868 -0.001424804 -0.005411452 0.001481151 -0.001461674 0.005428484 0.004406222 -0.004729139 -0.000020190 0.155278262 0.023671038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1326.16949816255 -1326.16951226464 -0.000014102090 -1326.16949824530 0.000014019343 -1326.16951312200 -0.000014876701 -1326.16951385034 -0.000000728341 -1326.16951385842 -0.000000008073 -1326.16951385937 -0.000000000951 -1326.16951385954 -0.000000000169 -1326.16951385952 0.000000000018 -1326.16951386 9 1.320202959001e+03 -6.565126583052e+03 2.188871031637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V V V V -88.307939 -18.797997 -18.777267 -18.777258 -9.971643 -9.948988 -9.944827 -9.944793 -9.939323 -9.939211 -9.938832 -9.900332 -9.896714 -9.890533 -9.887253 -9.885421 -9.884956 -9.884091 -9.883376 -9.882748 -9.882408 -9.876834 -7.898823 -5.918504 -5.917240 -5.916024 -0.992572 -0.912308 -0.890989 -0.815598 -0.735680 -0.728402 -0.721823 -0.711083 -0.705177 -0.681880 -0.656326 -0.637928 -0.611003 -0.581696 -0.576931 -0.555796 -0.542255 -0.525242 -0.514474 -0.508034 -0.505285 -0.501101 -0.463792 -0.445007 -0.442261 -0.437774 -0.424914 -0.421158 -0.412599 -0.409634 -0.401515 -0.391327 -0.384514 -0.375622 -0.370168 -0.368904 -0.360472 -0.357111 -0.348777 -0.343820 -0.337728 -0.336833 -0.332565 -0.321334 -0.319577 -0.305562 -0.299040 -0.292527 -0.289458 -0.284994 -0.280447 -0.276502 -0.274167 -0.271092 -0.268757 -0.266415 -0.262363 -0.261292 -0.255559 -0.254091 -0.250844 -0.248129 -0.232932 -0.114438 -0.085567 -0.069123 -0.034202 -0.000416 0.015233 0.065488 0.071256 0.083553 0.086113 0.091284 0.093643 0.094558 0.097406 0.107336 0.110673 0.117102 0.121095 0.121723 0.135307 0.137022 0.139653 0.142881 0.146296 0.149041 0.150915 0.154648 0.161346 0.168527 0.169762 0.181176 0.183104 0.184948 0.186718 0.188779 0.192387 0.193170 0.196150 0.196913 0.201075 0.203584 0.208899 0.210087 0.219546 0.230935 0.234872 0.235099 0.239844 0.240518 0.248007 0.248732 0.250895 0.254899 0.268005 0.274546 0.281410 0.289078 0.289839 0.302596 0.305500 0.307350 0.307874 0.310371 0.311206 0.314167 0.317720 0.320159 0.323950 0.330647 0.334537 0.343609 0.349768 0.352683 0.358456 0.363643 0.368771 0.378049 0.379997 0.381653 0.385322 0.387970 0.394785 0.402215 0.412828 0.419265 0.432741 0.433728 0.445731 0.452325 0.456121 0.461988 0.470595 0.476334 0.490170 0.493544 0.500502 0.504889 0.513135 0.530107 0.541089 0.555532 0.562771 0.564008 0.565832 0.584403 0.584693 0.591913 0.619643 0.623992 0.632785 0.676198 0.687935 0.688464 0.711690 0.739955 0.763041 0.766200 0.792098 0.795338 0.809498 0.837225 0.843494 0.855184 0.860768 0.886898 0.891623 0.913445 0.924716 0.938682 0.945097 0.961054 0.961935 0.966736 0.966906 0.983690 0.986532 0.995963 1.004112 1.006192 1.012752 1.024457 1.025818 1.059871 1.072756 1.085972 1.093173 1.103057 1.107491 1.111249 1.121651 1.136591 1.141852 1.146016 1.165713 1.173760 1.177265 1.179344 1.180352 1.186297 1.193306 1.217233 1.226272 1.266649 1.282635 1.330817 1.332955 1.397656 1.403504 1.447108 1.456961 1.490504 1.564127 1.682033 5.047627 5.105053 5.162169 7.335324 22.252829 22.474211 22.496497 22.519160 22.523334 22.554976 22.580183 22.603508 22.604100 22.626137 22.637391 22.645151 22.660553 22.673499 22.685510 22.692712 22.695308 22.740084 41.414150 41.415447 41.491611 191.574041 121.098225 29.118364 29.118614 29.118654 15.953326 15.958851 15.953798 15.955895 15.956469 15.955654 15.956281 15.957363 15.958286 15.958122 15.958101 15.958115 15.958938 15.958144 15.958144 15.958240 15.958149 15.957732 18.407400 17.469987 17.475750 17.476449 2.570145 2.674468 2.867627 1.544331 1.434915 1.672970 1.405025 1.629457 1.382307 1.445599 1.719549 1.947799 1.591982 1.492982 1.535591 1.826011 1.575126 1.291960 1.239403 1.236778 1.237866 1.351676 1.834001 1.967041 1.439907 0.971685 0.850104 1.351644 1.072782 1.179505 2.095031 1.089343 1.200735 1.146880 1.168461 1.003097 1.174326 1.192808 1.435109 1.048413 1.374071 1.559033 1.405952 1.465138 1.094249 1.236707 1.112104 1.382007 1.321160 1.083147 1.185173 1.049358 1.169169 1.033688 1.006365 1.382706 2.171056 1.478642 1.870592 1.812780 2.259020 1.865259 2.376616 3.260880 2.112256 1.409790 2.674749 2.809414 2.958934 1.732413 1.792064 0.938135 0.961219 1.013814 1.085667 1.313895 1.007320 1.124589 1.176126 1.046657 1.133013 1.223631 1.214759 1.356982 1.392340 1.101708 0.992514 1.257137 0.982975 1.509854 1.049733 1.301631 0.988382 0.821722 1.264871 1.217064 1.223520 1.384967 1.057979 1.170585 0.962238 1.080267 1.131593 1.214144 1.281590 1.353183 1.376919 1.579712 1.560100 1.352848 1.215345 1.476781 1.688016 1.281994 1.376634 1.339031 1.441679 1.522707 1.258432 1.192265 1.818195 1.093722 1.687226 1.581659 1.103712 1.121133 1.178955 1.467577 1.326829 1.339722 1.861578 1.715498 1.625402 1.692504 1.448741 1.634291 1.706106 1.685497 1.511964 1.912702 2.014799 1.657134 1.695500 1.644711 1.678777 1.746011 2.213979 2.471024 2.357360 1.635954 2.178301 1.740912 1.744604 2.213283 2.383903 1.988291 2.571659 1.439182 2.622988 2.837261 2.880790 2.493876 1.270667 1.163050 2.145252 2.211969 2.409381 1.642929 2.254567 3.340157 2.075280 2.084898 1.988851 2.593982 2.496635 2.788073 2.319407 2.423838 2.742249 2.459489 2.743305 2.345649 2.342278 3.040701 2.719488 2.589108 3.049279 2.947775 3.057181 2.953871 3.057163 3.098517 3.026997 3.182856 3.027499 3.095690 2.371845 3.118339 3.139122 3.109484 3.094363 2.404908 3.065865 3.083823 3.072406 2.462022 3.074572 2.577418 2.614294 2.676507 2.720323 2.607741 2.555827 2.565197 2.576767 2.567327 2.559177 2.564156 2.629974 2.550104 2.584750 2.767907 2.598105 2.655731 2.682110 2.741369 2.668653 2.922542 2.807029 4.818253 2.963294 3.373133 3.899640 3.097304 2.865265 4.980938 13.842808 13.876298 13.811569 29.743328 57.407475 57.414679 57.407570 57.414554 57.405957 57.414503 57.413209 57.404995 57.399149 57.403467 57.394706 57.395284 57.386302 57.379060 57.375906 57.374538 57.370962 57.382516 105.855704 105.854173 105.847085 495.346871 1.320202959001D+03 PT3945.400S 2017-04-21T20:36:56.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74093 1.22754 0.97507 1.00602 1.17573 0.32695 1.79775 1.79979 1.80094 0.20904 0.20820 0.20696 0.71789 0.74638 0.76460 0.50794 0.45105 0.21800 1.13232 0.85934 0.93252 0.95288 0.95577 1.15521 1.34689 0.18794 0.43649 0.49304 1.13253 0.85905 0.95836 1.01534 1.21515 1.18439 1.00982 0.44490 0.41476 0.30394 1.13254 0.85905 0.95834 1.01537 1.21876 1.18090 1.00917 0.44785 0.41291 0.30518 1.17426 0.81419 0.72498 0.60411 0.86640 0.88486 0.92241 0.05021 0.14143 0.21687 1.17427 0.81419 0.72491 0.60337 0.86551 0.88504 0.92133 0.04567 0.14709 0.20621 1.17426 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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 0.74108 1.22730 0.97848 1.00435 1.16206 0.55164 1.79669 1.79667 1.79627 0.21032 0.20905 0.20779 0.67969 0.69500 0.70537 0.56038 0.44309 0.25377 1.13272 0.85901 0.96709 0.96464 0.91443 1.04469 1.34105 0.25945 0.41284 0.50981 1.13288 0.85887 0.98259 1.01539 1.19793 1.14064 0.91773 0.48764 0.44159 0.33727 1.13288 0.85887 0.98257 1.01536 1.19844 1.15463 0.90332 0.48803 0.44893 0.32968 1.17431 0.81421 0.72351 0.61929 0.85928 0.87727 0.91462 0.05093 0.14162 0.21103 1.17431 0.81421 0.72353 0.61891 0.85899 0.87763 0.91442 0.04989 0.14227 0.20958 1.17431 0.81421 0.72342 0.62018 0.85775 0.87822 0.91543 0.04875 0.14220 0.20855 1.17431 0.81421 0.72357 0.61868 0.85942 0.87725 0.91414 0.04974 0.14306 0.20825 1.17431 0.81422 0.72399 0.61933 0.85722 0.87713 0.91721 0.04778 0.13704 0.21062 1.17431 0.81422 0.72387 0.61779 0.85947 0.87744 0.91403 0.04806 0.14174 0.20136 1.17431 0.81424 0.72344 0.62345 0.84932 0.88172 0.92053 0.05719 0.14185 0.19195 1.17432 0.81423 0.72487 0.61182 0.85876 0.87664 0.91364 0.03975 0.13982 0.19981 1.17429 0.81421 0.72606 0.61879 0.84378 0.88086 0.93654 0.04894 0.12112 0.21832 1.17431 0.81428 0.72449 0.60699 0.85322 0.87897 0.91634 0.05203 0.13756 0.19831 1.17444 0.81414 0.74617 0.62674 0.72850 0.87382 0.97487 0.00447 0.10808 0.21648 1.17427 0.81436 0.72497 0.68414 0.88807 0.89469 0.91563 0.17652 0.19062 0.23340 1.17446 0.81391 0.75467 0.56712 0.81318 0.80313 0.95533 0.12612 0.06065 -0.05249 1.17440 0.81408 0.75742 0.54327 0.82270 0.84739 0.94077 0.12826 0.08838 0.13100 1.17440 0.81408 0.75744 0.54312 0.82241 0.84945 0.93900 0.12729 0.09448 0.12566 1.17443 0.81416 0.75884 0.51941 0.81998 0.84106 0.93981 0.13477 0.10447 0.09208 1.17443 0.81416 0.75884 0.51939 0.82010 0.84027 0.94048 0.13559 0.09931 0.09646 1.17445 0.81417 0.76044 0.52664 0.82881 0.85648 0.90948 0.19537 0.18400 -0.03592 0.51383 0.29196 0.51383 0.29193 0.51382 0.29271 0.51383 0.29265 0.51372 0.29154 0.51373 0.29147 0.51377 0.29415 0.51377 0.29413 0.51365 0.29002 0.51364 0.29000 0.51364 0.29686 0.51364 0.29683 0.51329 0.29001 0.51328 0.29017 0.51353 0.29886 0.51353 0.29883 0.51193 0.27122 0.51193 0.27128 0.51417 0.29098 0.51417 0.29099 0.51296 0.26244 0.51305 0.26247 0.51094 0.27948 0.51141 0.27347 0.51094 0.27946 0.50672 0.20763 0.50676 0.20775 0.51365 0.24225 0.51365 0.24226 0.51420 0.24620 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 S O O 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 0.981001 -0.405734 -0.512534 -0.512714 -0.386065 -0.383741 -0.383016 -0.382631 -0.378832 -0.372291 -0.378003 -0.353660 -0.382907 -0.356492 -0.267702 -0.696659 -0.016078 -0.247667 -0.247314 -0.199011 -0.199028 -0.213921 0.194205 0.194232 0.193469 0.193522 0.194735 0.194804 0.192078 0.192103 0.196333 0.196357 0.189501 0.189528 0.196694 0.196548 0.187614 0.187631 0.216858 0.216792 0.194853 0.194844 0.224605 0.224481 0.209578 0.215115 0.209591 0.285645 0.285499 0.244092 0.244086 0.239606 0.00000 3.32645701e-02 -1.73019760e+00 3.06197927e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0846 -4.3977 0.0778 4.3992 -124.4815 -151.6811 -140.6118 -33.6730 0.5253 0.1973 14.4433 -12.7563 -1.6870 -33.6730 0.5253 0.1973 327.1030 -65.3362 1.9951 -0.0269 -230.9892 4.0033 30.5554 -33.6263 0.0147 0.8185 -34105.7543 -1385.8955 -583.6433 -2030.1950 24.3634 -461.0701 3.3853 3.8283 5.2863 -6201.6608 -5792.3976 -335.7942 4.6773 -2.7369 -211.2604 0 -1326.1695139 8.869E-9 3.273E-5 10.7382407,-9.4840019,-1.2542388,-25.0350748,0.3905808,0.1466868 C01 [X(C18H30O3S1)] 0.0332646 -1.7301976 0.0306198 @ -0.000030600 0.000238219 0.000005727 -0.000045516 -0.000058701 0.000016124 0.000004263 -0.000024942 -0.000086152 0.000004207 -0.000011190 0.000071198 0.000013921 0.000004729 0.000001032 0.000003435 -0.000009409 -0.000000071 -0.000005828 0.000001753 0.000000263 -0.000013656 0.000004702 0.000002329 0.000011320 -0.000008733 -0.000001318 0.000007833 0.000002128 0.000000470 -0.000001576 0.000005958 0.000002760 -0.000007830 -0.000004588 0.000002047 -0.000016534 0.000021769 -0.000003926 -0.000002203 0.000011989 -0.000002151 -0.000020023 -0.000005499 -0.000004663 0.000008297 -0.000005695 0.000005599 0.000145217 -0.000219524 0.000000496 -0.000040081 0.000063668 0.000016235 -0.000041445 0.000065081 -0.000018159 -0.000005068 -0.000025366 0.000004568 -0.000004436 -0.000025675 -0.000002117 0.000008190 0.000023120 -0.000000769 -0.000001447 0.000010101 0.000009485 -0.000003581 0.000009623 -0.000008136 0.000000428 -0.000008448 0.000007093 0.000001217 -0.000005660 -0.000006909 0.000000725 -0.000005909 0.000005442 0.000001248 -0.000009652 -0.000006617 0.000000905 0.000008704 0.000007125 0.000001145 0.000012079 -0.000010839 -0.000001951 0.000007328 0.000008105 -0.000000785 0.000008284 -0.000009440 0.000001310 -0.000005927 0.000006664 0.000000708 -0.000008404 -0.000008965 0.000002786 -0.000009107 -0.000005751 0.000001881 -0.000008801 0.000004397 -0.000001278 0.000011911 0.000008694 -0.000001910 0.000009634 -0.000009268 0.000003713 0.000000621 -0.000007627 0.000000977 0.000000275 0.000008408 0.000001163 -0.000010032 -0.000005482 -0.000000580 -0.000008017 0.000007861 0.000003684 -0.000011870 0.000006804 0.000000606 -0.000014614 -0.000007512 -0.000003292 0.000012091 -0.000009283 0.000006063 -0.000000422 -0.000002106 -0.000001971 0.000006161 0.000007769 0.000011124 -0.000013915 0.000002391 0.000010941 -0.000014226 -0.000002118 0.000001028 -0.000003684 0.000008891 0.000001058 -0.000003233 -0.000008541 -0.000007801 0.000001318 -0.000000057 296.2557999999998 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,22,20,21,13,18,19,15,17,3,4,2,1/E:(12,13)(15,16)(19,20)/CRV:11.3,12.3,13.3,15.3,16.3,18.3,19.1,20.1/rA:52SOO1O1CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s1;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000015900 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H30O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2557999999998 0 1 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,22,20,21,13,18,19,15,17,3,4,2,1/E:(12,13)(15,16)(19,20)/CRV:11.3,12.3,13.3,15.3,16.3,18.3,19.1,20.1/rA:52SOO1O1CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s1;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9569.inp" -scrdir="/scratch/" chk=000015900-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 000015900 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 32 16 16 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 31.9720718 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000238 0.000036 0.087501 0.023417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.129420e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1729.8831118118 288 660 288 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C18H30O3S 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 0 296.2557999999998 AuxInfo=1/0/N:16,14,12,10,8,6,5,7,9,11,22,20,21,13,18,19,15,17,3,4,2,1/E:(12,13)(15,16)(19,20)/CRV:11.3,12.3,13.3,15.3,16.3,18.3,19.1,20.1/rA:52SOO1O1CCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s2s13;s14;s1;s17;s17;s18;s19;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8215376 0.0382405 0.0374870 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= 19306 NPrTT= 94946 LenC2= 12297 LenP2D= 37035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.10D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 245 247 247 250 250 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1325.31430584200 -1324.82360624696 0.490699595041 -1325.59639776504 -0.772791518083 -1323.96977736353 1.626620401515 -1326.05304818305 -2.083270819521 -1326.14498055487 -0.091932371820 -1326.16683802600 -0.021857471138 -1326.16850321209 -0.001665186088 -1326.16888493390 -0.000381721809 -1326.16895115692 -0.000066223020 -1326.16897801626 -0.000026859339 -1326.16951833317 -0.000540316909 -1326.16951360772 0.000004725444 -1326.16951887868 -0.000005270953 -1326.16951895521 -0.000000076529 -1326.16951899445 -0.000000039242 -1326.16951900367 -0.000000009220 -1326.16951900639 -0.000000002721 -1326.16951900654 -0.000000000149 -1326.16951900659 -0.000000000050 -1326.16951901 20 1.320203028713e+03 -6.565126886999e+03 2.188871227468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306602. IVT= 271426 IEndB= 271426 NGot= 939524096 MDV= 73286135 LenX= 73286135 LenY= 73202750 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= 41616 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050592. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.82D+02 8.94D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.93D+02 5.48D+00. 156 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 8.16D-01 1.52D-01. 154 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 3.86D-04 2.08D-03. 78 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 6.77D-08 3.37D-05. 7 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 6.26D-12 3.09D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.85D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 710 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.826 30.818 203.769 -0.251 0.207 200.783 395.228 39.666 390.129 -0.696 0.741 458.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3845.700S 2017-04-21T20:53:15.000+02:00 -88.30794 -18.79800 -18.77726 -18.77726 -9.97164 -9.94899 -9.94482 -9.94479 -9.93932 -9.93921 -9.93883 -9.90033 -9.89671 -9.89053 -9.88725 -9.88542 -9.88495 -9.88409 -9.88338 -9.88275 -9.88241 -9.87683 -7.89882 -5.91850 -5.91724 -5.91602 -0.99257 -0.91231 -0.89099 -0.81560 -0.73568 -0.72840 -0.72182 -0.71108 -0.70518 -0.68188 -0.65633 -0.63793 -0.61100 -0.58169 -0.57693 -0.55580 -0.54226 -0.52524 -0.51447 -0.50803 -0.50528 -0.50110 -0.46379 -0.44501 -0.44226 -0.43777 -0.42491 -0.42116 -0.41260 -0.40963 -0.40151 -0.39133 -0.38451 -0.37562 -0.37017 -0.36890 -0.36047 -0.35711 -0.34878 -0.34382 -0.33773 -0.33683 -0.33256 -0.32133 -0.31958 -0.30556 -0.29904 -0.29253 -0.28946 -0.28499 -0.28045 -0.27650 -0.27417 -0.27109 -0.26876 -0.26642 -0.26236 -0.26129 -0.25556 -0.25409 -0.25084 -0.24813 -0.23293 -0.11444 -0.08556 -0.06912 -0.03420 -0.00041 0.01524 0.06549 0.07126 0.08355 0.08611 0.09129 0.09364 0.09456 0.09741 0.10734 0.11068 0.11710 0.12110 0.12172 0.13531 0.13702 0.13965 0.14288 0.14630 0.14904 0.15091 0.15465 0.16135 0.16853 0.16976 0.18118 0.18310 0.18495 0.18672 0.18878 0.19239 0.19317 0.19616 0.19691 0.20108 0.20359 0.20890 0.21009 0.21954 0.23094 0.23487 0.23510 0.23984 0.24052 0.24801 0.24873 0.25090 0.25492 0.26800 0.27455 0.28141 0.28908 0.28984 0.30260 0.30551 0.30735 0.30788 0.31038 0.31121 0.31417 0.31772 0.32016 0.32395 0.33066 0.33454 0.34361 0.34977 0.35268 0.35846 0.36365 0.36877 0.37805 0.38000 0.38166 0.38532 0.38797 0.39479 0.40224 0.41283 0.41926 0.43274 0.43373 0.44573 0.45233 0.45612 0.46199 0.47060 0.47634 0.49017 0.49355 0.50050 0.50489 0.51314 0.53011 0.54109 0.55553 0.56277 0.56401 0.56583 0.58441 0.58470 0.59191 0.61965 0.62400 0.63279 0.67620 0.68793 0.68847 0.71170 0.73996 0.76304 0.76620 0.79210 0.79534 0.80951 0.83722 0.84350 0.85518 0.86077 0.88690 0.89162 0.91344 0.92472 0.93868 0.94510 0.96106 0.96194 0.96674 0.96691 0.98369 0.98653 0.99596 1.00411 1.00619 1.01275 1.02446 1.02582 1.05987 1.07276 1.08597 1.09317 1.10306 1.10749 1.11125 1.12165 1.13659 1.14185 1.14602 1.16571 1.17376 1.17727 1.17934 1.18035 1.18630 1.19331 1.21723 1.22628 1.26665 1.28264 1.33082 1.33295 1.39766 1.40350 1.44711 1.45696 1.49050 1.56413 1.68203 5.04763 5.10506 5.16217 7.33533 22.25283 22.47421 22.49650 22.51916 22.52334 22.55497 22.58018 22.60351 22.60410 22.62614 22.63739 22.64515 22.66055 22.67350 22.68551 22.69271 22.69531 22.74009 41.41415 41.41545 41.49161 191.57404 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 S O O 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 0.981048 -0.405740 -0.512551 -0.512727 -0.386074 -0.383748 -0.383024 -0.382639 -0.378842 -0.372297 -0.378012 -0.353666 -0.382928 -0.356497 -0.267736 -0.696656 -0.016057 -0.247674 -0.247319 -0.199014 -0.199024 -0.213933 0.194209 0.194236 0.193473 0.193526 0.194739 0.194809 0.192082 0.192107 0.196338 0.196362 0.189505 0.189531 0.196698 0.196553 0.187617 0.187635 0.216865 0.216799 0.194855 0.194847 0.224614 0.224492 0.209577 0.215114 0.209589 0.285645 0.285498 0.244095 0.244086 0.239612 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 S O O O C C C C C C C C C C C C C C C C C C 0.981048 -0.405740 -0.512551 -0.512727 0.002372 0.003251 0.006524 0.001550 0.013857 0.006739 0.015240 0.021586 0.050737 0.033205 0.181370 -0.062376 -0.016057 0.037971 0.038179 0.045081 0.045062 0.025679 0.00000 3.13816718e-03 1.73073310e+00 -1.36297204e-02 3.14826370e+02 3.08181638e+01 2.03768558e+02 -2.50961713e-01 2.06793908e-01 2.00782863e+02 -6.0683 -0.0019 0.0004 0.0011 2.6740 4.7128 7.3986 16.9200 21.0153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7281 16.8739 20.9682 36.4813 38.2307 39.8853 50.4922 60.4388 71.2658 80.8126 93.2647 103.9180 111.6940 128.5112 128.8944 139.0449 139.5067 156.4741 159.7036 169.1096 216.2026 223.3289 231.3659 246.9323 253.9985 290.4798 328.9497 358.9613 359.6932 400.4316 403.7890 420.6898 471.6694 476.8153 498.2143 507.5741 576.3139 601.9446 662.2309 687.8472 721.1349 723.2659 729.3410 742.8915 761.0856 766.6026 797.5154 830.2056 841.0380 850.6306 888.0529 890.5898 911.3409 936.3527 942.3092 953.8542 977.9172 981.1595 984.9347 989.1440 991.6387 1006.0500 1009.0982 1016.8333 1030.4263 1032.6321 1050.0781 1051.8136 1068.2483 1075.4079 1078.6678 1080.0964 1080.8009 1089.2484 1124.1192 1150.4664 1174.3320 1178.8692 1181.6375 1202.0344 1204.0473 1227.7666 1234.3729 1252.9915 1261.7092 1270.6156 1278.6730 1280.4674 1287.9686 1289.2825 1292.5383 1299.1227 1300.0670 1304.9209 1313.1233 1335.3496 1350.2497 1354.6852 1357.5896 1358.2029 1363.6553 1385.0447 1390.9667 1437.9122 1453.1294 1460.4203 1460.5670 1463.4103 1464.4013 1466.7189 1468.4671 1472.8728 1477.6596 1477.7319 1482.1609 1486.0499 1488.9944 1491.0136 1578.0954 1604.7874 2948.9834 2949.2700 2951.1787 2952.0238 2954.9315 2957.9049 2961.9643 2966.7191 2968.3285 2971.7153 2977.3768 2982.0341 2985.4293 2990.4350 2996.9134 2997.5566 3004.9597 3014.9283 3025.4164 3034.1790 3038.5938 3043.3979 3068.1476 3070.0396 3070.3440 3139.8997 3151.6980 3160.0084 3169.3548 3177.8572 5.6564 4.9774 4.4233 4.8421 4.4673 1.6841 3.2265 1.7487 4.4017 2.2766 2.0606 6.0660 1.9835 2.3099 3.9555 2.8725 3.4222 2.0604 2.0207 4.6205 4.1424 4.5105 1.1281 8.5016 8.4832 3.9132 4.2589 8.8757 5.5008 4.3641 2.8256 3.4465 3.7605 4.2938 3.2585 5.0458 8.3313 6.4806 7.0774 2.4520 1.0586 1.0677 1.0827 1.1055 1.4104 1.1336 1.1633 17.2047 1.2030 1.2425 1.9048 1.2174 8.5123 1.3573 1.2301 11.8826 6.2589 5.0135 1.3912 4.8924 1.1519 1.3431 3.9404 3.9422 1.0666 3.6170 2.4658 2.7825 2.7065 2.6073 1.5534 2.1037 2.1930 2.7639 2.9781 1.3839 1.0559 1.1233 1.8480 1.5588 1.2676 1.4057 1.2984 1.3032 1.2929 1.1539 1.1106 1.0496 1.3008 1.0711 1.1162 1.1045 1.1179 1.2971 1.3354 1.3967 1.4927 1.7008 1.6346 1.6146 1.3577 8.4332 1.2186 2.2598 2.0287 1.0742 1.0744 1.0700 1.0717 1.0657 1.0814 1.0834 1.0831 1.0431 1.0874 1.0911 1.0933 1.0938 5.8359 6.9459 1.0587 1.0587 1.0592 1.0592 1.0593 1.0592 1.0589 1.0586 1.0584 1.0367 1.0550 1.0963 1.0973 1.0989 1.1007 1.0582 1.1026 1.1041 1.1047 1.1049 1.1066 1.1052 1.1007 1.0993 1.1071 1.0861 1.0887 1.0929 1.0971 1.1016 0.0000 0.0008 0.0011 0.0038 0.0038 0.0016 0.0048 0.0038 0.0132 0.0088 0.0106 0.0386 0.0146 0.0225 0.0387 0.0327 0.0392 0.0297 0.0304 0.0779 0.1141 0.1325 0.0356 0.3054 0.3225 0.1945 0.2715 0.6738 0.4193 0.4123 0.2714 0.3594 0.4929 0.5752 0.4765 0.7659 1.6303 1.3835 1.8287 0.6835 0.3243 0.3291 0.3393 0.3595 0.4813 0.3925 0.4359 6.9866 0.5013 0.5297 0.8851 0.5689 4.1654 0.7012 0.6436 6.3698 3.5266 2.8436 0.7952 2.8203 0.6674 0.8010 2.3641 2.4015 0.6672 2.2724 1.6020 1.8137 1.8197 1.7766 1.0649 1.4460 1.5093 1.9321 2.2172 1.0792 0.8579 0.9198 1.5203 1.3270 1.0827 1.2485 1.1656 1.2055 1.2127 1.0976 1.0698 1.0139 1.2713 1.0490 1.0987 1.0983 1.1132 1.3014 1.3567 1.4674 1.6034 1.8390 1.7750 1.7549 1.4876 9.5317 1.3891 2.7529 2.5239 1.3498 1.3504 1.3500 1.3541 1.3507 1.3740 1.3848 1.3933 1.3420 1.4075 1.4196 1.4282 1.4327 8.5629 10.5393 5.4246 5.4259 5.4353 5.4383 5.4496 5.4600 5.4737 5.4897 5.4946 5.3940 5.5101 5.7436 5.7625 5.7899 5.8246 5.6020 5.8661 5.9130 5.9576 5.9932 6.0196 6.0315 6.1045 6.1044 6.1491 6.3087 6.3716 6.4297 6.4930 6.5546 0.0144 0.7632 0.6307 0.9153 0.1573 0.7517 0.4663 0.1630 0.2646 0.9500 0.0013 2.1501 0.4564 0.0480 0.2137 0.2972 1.6155 0.0195 0.0160 6.1469 1.8644 1.7865 0.0013 7.5289 5.8251 0.0741 7.1389 3.3184 5.6801 7.8333 0.0021 12.2040 7.4124 34.2866 12.3325 72.0813 124.0536 0.0016 11.4036 37.3064 17.8264 0.1501 7.1796 0.2100 69.3571 3.1758 0.0087 85.4678 1.0580 0.3109 6.3602 0.0981 86.1017 3.0452 3.6412 77.7170 3.0861 1.5148 0.0286 2.4388 0.8568 0.2080 1.4645 8.8648 0.0021 2.9473 16.2061 7.3957 0.2457 0.9795 3.1756 0.2298 0.3909 1.3042 27.9634 1.2844 0.0072 6.9717 0.0104 0.2663 35.7162 0.0013 3.0206 0.0051 2.0252 0.0246 0.0241 0.4164 0.7217 0.0215 0.1080 0.1148 0.0053 3.3152 0.0938 0.2074 0.3266 1.0303 0.6356 0.4695 9.0511 6.3725 11.3395 16.7531 13.5259 0.0182 0.0045 0.1970 0.0425 2.2010 1.1395 3.8417 0.6232 12.0143 6.5638 1.2235 22.2815 32.9418 1.9082 0.2539 0.0014 0.0761 0.0634 0.7344 0.4269 1.6845 19.0843 27.7709 262.0446 37.6171 46.9602 0.0004 0.0101 0.0270 0.1157 43.2750 0.4209 0.0330 6.6884 0.0457 35.0106 218.8942 94.1862 55.6669 88.1502 1.3924 10.9409 1.5952 2.3427 25.6184 16 8 8 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 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