Gaussian 09 GINC-KIMIK2019 CBGUSER 000279694 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 372.3335999999997 0 1 AuxInfo=1/0/N:17,18,19,20,25,26,21,23,22,24,13,15,14,16,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:50SSO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2s9;s9;s10;s11;s12;s11;s12;s7;s7;s8;s8;s13;s14;s15;s16;s21s23;s22s24;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19983.inp" -scrdir="/scratch/" chk=000279694.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 000279694 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 32 32 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 3 4 7 9 5 6 8 10 17 18 19 20 10 11 27 12 28 13 15 14 16 21 29 22 30 23 31 24 32 33 34 35 36 37 38 39 40 41 42 43 44 25 45 26 46 25 47 26 48 49 50 1.4514 1.4417 1.7319 1.8065 1.4514 1.4417 1.7319 1.8065 1.4857 1.4845 1.4857 1.4845 1.5392 1.5096 1.1299 1.5096 1.1299 1.4035 1.4054 1.4035 1.4054 1.3981 1.0887 1.3981 1.0887 1.3959 1.0926 1.3959 1.0926 1.106 1.1035 1.1029 1.1058 1.1026 1.1039 1.106 1.1035 1.1029 1.1058 1.1026 1.1039 1.3976 1.0889 1.3976 1.0889 1.3992 1.089 1.3992 1.089 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 17 2 2 19 1 1 1 10 10 11 2 2 2 9 9 12 9 9 13 10 10 14 11 11 21 12 12 22 11 11 23 12 12 24 7 7 7 33 33 34 7 7 7 36 36 37 8 8 8 39 39 40 8 8 8 42 42 43 13 13 25 14 14 26 15 15 25 16 16 26 21 21 23 22 22 24 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 4 7 9 7 9 9 6 8 10 8 10 10 17 18 18 19 20 20 10 11 27 11 27 27 9 12 28 12 28 28 13 15 15 14 16 16 21 29 29 22 30 30 23 31 31 24 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 25 45 45 26 46 46 25 47 47 26 48 48 23 49 49 24 50 50 121.3409 108.8369 107.0007 106.4296 107.8412 104.1263 121.3388 108.8386 107.0017 106.4302 107.8415 104.125 114.4488 114.9532 112.3967 114.4484 114.9528 112.3966 111.2358 107.5166 108.7556 112.3133 108.5986 108.3264 111.2362 107.5163 108.7556 112.3141 108.5977 108.3264 119.6269 120.7694 119.6036 119.6269 120.7695 119.6034 120.009 120.329 119.6618 120.0091 120.3289 119.6618 120.0428 119.9913 119.9653 120.0429 119.9911 119.9654 110.3603 109.01 114.0787 107.5542 107.2788 108.3426 110.1199 114.0788 109.1533 107.7502 107.1617 108.3369 110.3605 109.0097 114.0788 107.5542 107.2788 108.3426 110.1192 114.0789 109.1539 107.7505 107.1613 108.3368 120.2948 119.6998 120.0054 120.2948 119.6998 120.0053 120.2802 119.754 119.9654 120.2802 119.7539 119.9655 119.7693 120.1407 120.0898 119.7693 120.1408 120.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 3 4 4 4 7 7 7 5 5 6 6 10 10 5 5 5 6 6 6 8 8 8 1 1 1 18 18 18 1 1 1 17 17 17 2 2 2 20 20 20 2 2 2 19 19 19 1 1 1 11 11 11 27 27 27 1 1 10 10 27 27 2 2 9 9 28 28 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 29 29 12 12 30 30 11 11 31 31 12 12 32 32 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 17 18 17 18 17 18 10 11 27 10 11 27 10 11 27 19 20 19 20 19 20 9 12 28 9 12 28 9 12 28 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 2 12 28 2 12 28 2 12 28 13 15 13 15 13 15 14 16 14 16 14 16 21 29 21 29 23 31 23 31 22 30 22 30 24 32 24 32 25 45 25 45 26 46 26 46 25 47 25 47 26 48 26 48 23 49 23 49 24 50 24 50 21 49 21 49 22 50 22 50 -131.7114 0.6027 0.6307 132.9447 114.4339 -113.2521 45.2941 -78.058 164.8526 -86.7561 149.8918 32.8024 160.4515 37.0993 -79.9901 -131.7003 0.6128 0.6407 132.9538 114.4438 -113.2431 45.3148 -78.0384 164.8724 -86.7335 149.9133 32.824 160.4739 37.1207 -79.9686 -44.525 -162.4373 76.3288 -178.0447 64.043 -57.1909 47.5602 -73.7275 164.9408 -179.1655 59.5468 -61.7849 -44.5198 -162.4321 76.3342 -178.0385 64.0493 -57.1844 47.5729 -73.7148 164.9531 -179.1538 59.5586 -61.7736 90.0989 -149.3351 -29.5526 -149.3356 -28.7695 91.013 -29.5529 91.0131 -149.2044 -113.7754 66.1051 123.5347 -56.5848 3.5937 -176.5258 -113.7789 66.1012 123.5304 -56.5895 3.5901 -176.5298 179.7792 -0.0723 -0.1027 -179.9542 -179.9338 0.3543 -0.0533 -179.7652 179.7794 -0.0717 -0.1021 -179.9533 -179.9342 0.3528 -0.054 -179.767 0.1761 -179.9117 -179.9714 -0.0593 0.176 -179.9118 -179.9718 -0.0597 0.1372 -179.6448 179.8492 0.0672 0.1374 -179.6446 179.8505 0.0685 -0.0926 179.7872 179.9956 -0.1246 -0.0929 179.787 179.9952 -0.1248 -0.0644 -179.9443 179.7171 -0.1628 -0.0642 -179.9442 179.7174 -0.1626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 300 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 19810 LenP2D= 60082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.30D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00156 0.00285 0.00405 0.00558 0.00574 0.00598 0.00667 0.00698 0.00887 0.00941 0.01499 0.01704 0.01838 0.02022 0.02042 0.02075 0.02082 0.02085 0.02104 0.02109 0.02109 0.02110 0.02116 0.02117 0.02117 0.02125 0.02127 0.02129 0.02139 0.02727 0.03174 0.03402 0.04831 0.05126 0.06520 0.06616 0.06820 0.06867 0.06918 0.06965 0.07593 0.07635 0.07653 0.07661 0.07855 0.08504 0.08574 0.08947 0.09872 0.11860 0.12211 0.15003 0.15069 0.15353 0.15754 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16015 0.16051 0.16118 0.16221 0.16304 0.16432 0.17176 0.17363 0.17905 0.18167 0.18596 0.19537 0.21286 0.21997 0.21999 0.22000 0.22043 0.23476 0.23976 0.24893 0.24997 0.25100 0.25467 0.25628 0.28480 0.30580 0.30674 0.30842 0.31390 0.31984 0.32307 0.32673 0.33027 0.33053 0.33100 0.33250 0.33251 0.33291 0.33293 0.33362 0.33375 0.33394 0.33408 0.33641 0.33932 0.34057 0.34249 0.34519 0.34838 0.34927 0.34932 0.34936 0.34958 0.34989 0.35064 0.35123 0.35270 0.41500 0.41654 0.41689 0.41748 0.45128 0.45135 0.45438 0.45836 0.45922 0.46016 0.46166 0.46743 0.50480 0.95304 0.99722 1.02290 RFO step: Lambda=-1.11508203D-07. 1 2 3 0.00234014 0.00000157 0.00000000 0.00000081 0.00000011 0.00000011 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 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 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 3.10548 3.07712 3.66408 3.99215 3.10548 3.07712 3.66409 3.99213 2.80878 2.80812 2.80879 2.80812 2.88248 2.81574 2.09345 2.81574 2.09345 2.68569 2.68749 2.68569 2.68749 2.66315 2.07190 2.66315 2.07190 2.66267 2.06994 2.66267 2.06993 2.08278 2.08983 2.09833 2.07912 2.09732 2.09026 2.08278 2.08983 2.09833 2.07913 2.09732 2.09026 2.67365 2.06995 2.67365 2.06995 2.67514 2.07034 2.67514 2.07034 2.07058 2.07058 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2.67516 2.07034 2.67516 2.07034 2.07059 2.07059 2.11420 1.90965 1.83393 1.86896 1.90593 1.80804 2.11420 1.90964 1.83395 1.86893 1.90592 1.80808 1.90452 1.91015 1.98512 1.90450 1.91014 1.98509 1.79615 1.88584 1.70647 2.07763 1.96523 1.97986 1.79617 1.88590 1.70645 2.07761 1.96523 1.97984 2.07190 2.13508 2.07610 2.07191 2.13507 2.07610 2.10570 2.08391 2.09357 2.10570 2.08391 2.09357 2.10065 2.09185 2.09066 2.10065 2.09184 2.09067 1.91558 1.86300 1.98544 1.89930 1.89089 1.90815 1.92368 1.98711 1.85749 1.89772 1.89171 1.90376 1.91556 1.86300 1.98544 1.89930 1.89089 1.90816 1.92369 1.98711 1.85749 1.89772 1.89171 1.90376 2.09445 2.09291 2.09582 2.09444 2.09291 2.09583 2.09902 2.09049 2.09367 2.09902 2.09048 2.09367 2.09038 2.09679 2.09601 2.09038 2.09679 2.09601 -2.09049 0.09196 0.23059 2.41305 2.24401 -1.85672 0.56294 -1.64948 2.57735 -1.72981 2.34096 0.28460 2.56642 0.35401 -1.70235 -2.09059 0.09181 0.23046 2.41287 2.24387 -1.85691 0.56295 -1.64948 2.57735 -1.72981 2.34095 0.28460 2.56645 0.35402 -1.70233 -0.70417 -2.75973 1.41742 -2.84224 1.38538 -0.72066 0.92918 -1.20852 2.97688 3.06416 0.92646 -1.17132 -0.70413 -2.75969 1.41745 -2.84217 1.38546 -0.72059 0.92924 -1.20847 2.97694 3.06417 0.92646 -1.17132 1.46398 -2.73523 -0.35508 -2.73530 -0.65133 1.72883 -0.35509 1.72889 -2.17414 -1.70017 1.42556 2.54574 -0.61172 0.17148 -2.98598 -1.69989 1.42603 2.54596 -0.61130 0.17176 -2.98551 3.14039 -0.00272 0.01412 -3.12899 -3.13326 0.01664 -0.00757 -3.14085 3.14047 -0.00262 0.01401 -3.12908 -3.13337 0.01657 -0.00748 -3.14073 -0.01207 3.13336 3.13106 -0.00671 -0.01201 3.13339 3.13109 -0.00669 -0.00099 -3.13827 3.13230 -0.00498 -0.00101 -3.13827 3.13225 -0.00502 0.00331 -3.13991 3.14106 -0.00216 0.00332 -3.13994 3.14110 -0.00216 0.00319 -3.13677 3.14046 0.00049 0.00315 -3.13677 3.14041 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000017 0.007805 0.002340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.094126e-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 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 3 4 7 9 5 6 8 10 17 18 19 20 10 11 27 12 28 13 15 14 16 21 29 22 30 23 31 24 32 33 34 35 36 37 38 39 40 41 42 43 44 25 45 26 46 25 47 26 48 49 50 1.6434 1.6283 1.9389 2.1126 1.6434 1.6283 1.939 2.1125 1.4863 1.486 1.4863 1.486 1.5253 1.49 1.1078 1.49 1.1078 1.4212 1.4222 1.4212 1.4222 1.4093 1.0964 1.4093 1.0964 1.409 1.0954 1.409 1.0954 1.1022 1.1059 1.1104 1.1002 1.1099 1.1061 1.1022 1.1059 1.1104 1.1002 1.1099 1.1061 1.4148 1.0954 1.4148 1.0954 1.4156 1.0956 1.4156 1.0956 1.0957 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 17 2 2 19 1 1 1 10 10 11 2 2 2 9 9 12 9 9 13 10 10 14 11 11 21 12 12 22 11 11 23 12 12 24 7 7 7 33 33 34 7 7 7 36 36 37 8 8 8 39 39 40 8 8 8 42 42 43 13 13 25 14 14 26 15 15 25 16 16 26 21 21 23 22 22 24 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 26 26 26 4 7 9 7 9 9 6 8 10 8 10 10 17 18 18 19 20 20 10 11 27 11 27 27 9 12 28 12 28 28 13 15 15 14 16 16 21 29 29 22 30 30 23 31 31 24 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 25 45 45 26 46 46 25 47 47 26 48 48 23 49 49 24 50 50 121.1327 109.4236 105.0768 107.0737 109.2077 103.5905 121.1334 109.4228 105.0756 107.076 109.2086 103.5878 109.095 109.4257 113.7185 109.0968 109.425 113.7203 102.933 108.0608 97.7959 119.0126 112.5907 113.435 102.9317 108.0573 97.7975 119.0141 112.5908 113.436 118.7123 122.3293 118.9526 118.7117 122.3301 118.9522 120.6477 119.4011 119.9511 120.6479 119.4011 119.951 120.3578 119.8565 119.7839 120.358 119.8568 119.7834 109.7488 106.7327 113.7566 108.8256 108.3459 109.3348 110.2135 113.8504 106.4179 108.7385 108.3906 109.0829 109.7497 106.7328 113.7562 108.8256 108.3455 109.3348 110.2129 113.8506 106.4182 108.7385 108.3906 109.0831 120.0031 119.9144 120.0821 120.0031 119.9144 120.0821 120.2655 119.776 119.958 120.2654 119.7761 119.958 119.7688 120.1377 120.0934 119.7688 120.1378 120.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 3 4 4 4 7 7 7 5 5 6 6 10 10 5 5 5 6 6 6 8 8 8 1 1 1 18 18 18 1 1 1 17 17 17 2 2 2 20 20 20 2 2 2 19 19 19 1 1 1 11 11 11 27 27 27 1 1 10 10 27 27 2 2 9 9 28 28 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 29 29 12 12 30 30 11 11 31 31 12 12 32 32 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 17 18 17 18 17 18 10 11 27 10 11 27 10 11 27 19 20 19 20 19 20 9 12 28 9 12 28 9 12 28 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 2 12 28 2 12 28 2 12 28 13 15 13 15 13 15 14 16 14 16 14 16 21 29 21 29 23 31 23 31 22 30 22 30 24 32 24 32 25 45 25 45 26 46 26 46 25 47 25 47 26 48 26 48 23 49 23 49 24 50 24 50 21 49 21 49 22 50 22 -119.7119 5.2787 13.2727 138.2633 128.6341 -106.3753 32.3333 -94.4149 147.754 -99.0329 134.2189 16.3878 147.1331 20.3849 -97.4462 -119.7023 5.2913 13.2844 138.278 128.6465 -106.3598 32.324 -94.4233 147.7449 -99.0428 134.2099 16.3781 147.1214 20.3741 -97.4577 -40.3985 -158.17 81.1623 -162.8453 79.3832 -41.2845 53.3225 -69.1623 170.6439 175.5869 53.1021 -67.0917 -40.3957 -158.1677 81.1648 -162.8442 79.3838 -41.2837 53.3221 -69.1624 170.6434 175.5896 53.1051 -67.0892 83.8362 -156.7558 -20.4228 -156.751 -37.3431 98.9899 -20.4217 98.9863 -124.6807 -97.4218 81.6921 145.8318 -35.0543 9.8468 -171.0393 -97.4415 81.6591 145.8158 -35.0837 9.8275 -171.0719 179.9473 -0.1383 0.803 -179.2826 -179.5404 0.9422 -0.4286 -179.9459 179.9414 -0.1456 0.81 -179.277 -179.5325 0.9469 -0.4341 -179.9546 -0.6894 179.5297 179.3967 -0.3843 -0.6931 179.5274 179.3944 -0.3852 -0.0568 -179.8094 179.4609 -0.2917 -0.056 -179.8091 179.4649 -0.2881 0.1926 -179.9038 179.9732 -0.1232 0.1915 -179.9021 179.9707 -0.1229 0.1787 -179.725 179.9308 0.0271 0.1813 -179.7252 179.9339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.3335999999997 AuxInfo=1/0/N:17,18,19,20,25,26,21,23,22,24,13,15,14,16,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:50SSO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2s9;s9;s10;s11;s12;s11;s12;s7;s7;s8;s8;s13;s14;s15;s16;s21s23;s22s24;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.713579 0.000000 1.451431 4.175963 0.000000 1.441742 3.638373 2.522322 0.000000 4.176301 1.451431 5.018820 3.946789 0.000000 3.638088 1.441743 3.946238 3.206388 2.522296 0.000000 1.731940 5.230000 2.594138 2.547691 5.387689 5.298106 0.000000 5.229868 1.731939 5.387078 5.298290 2.594164 2.547702 6.768584 0.000000 1.806492 2.765301 2.627418 2.634001 2.993231 3.404354 2.791099 4.145724 0.000000 2.765298 1.806488 2.993034 3.404573 2.627430 2.634003 4.145667 2.791069 1.539212 0.000000 2.680286 4.060266 3.222198 3.831214 4.162410 4.851543 2.870168 5.163525 1.509604 2.532289 0.000000 4.060273 2.680279 4.162312 4.851719 3.221998 3.831311 5.163416 2.870311 2.532303 1.509607 2.773738 0.000000 3.701022 4.879835 4.495412 4.633895 4.573507 5.813025 3.418526 5.978441 2.518616 3.634193 1.403482 3.632242 0.000000 4.879803 3.701047 4.573382 5.813237 4.495216 4.634143 5.978150 3.418585 3.634176 2.518619 3.632183 1.403482 4.589305 0.000000 3.228980 4.849682 3.152106 4.604066 5.255196 5.528579 3.357755 5.706244 2.534702 3.082978 1.405381 3.082516 2.427674 3.384115 0.000000 4.849740 3.228937 5.255186 5.528689 3.151779 4.604055 5.706306 3.358073 3.083041 2.534710 3.082606 1.405384 3.384293 2.427674 3.691964 0.000000 2.708652 5.946581 3.757051 2.754822 5.884861 5.868530 1.485685 7.612488 3.824884 5.217637 4.097492 6.335460 4.330233 7.286181 4.784041 6.738674 0.000000 2.715294 6.310045 2.827033 3.729727 6.652776 6.331250 1.484527 7.705976 3.818037 4.982271 3.519598 5.847258 4.140443 6.378825 3.416328 6.522992 2.468152 0.000000 5.946313 2.708648 5.884120 5.868558 3.756998 2.754830 7.612308 1.485686 5.217642 3.824951 6.335573 4.097853 7.286429 4.330690 6.738706 4.784482 8.418448 8.471529 0.000000 6.310049 2.715287 6.652267 6.331589 2.827064 3.729788 7.706195 1.484526 4.982375 3.817914 5.847357 3.519431 6.379173 4.140080 6.522832 3.416383 8.471969 8.736811 2.468151 0.000000 4.832628 6.167975 5.429970 5.886654 5.889310 7.134812 4.254988 7.112535 3.805474 4.796385 2.426322 4.521510 1.398064 5.209670 2.796982 4.183078 5.169937 4.597053 8.434686 7.445223 0.000000 6.167953 4.832647 5.889238 7.134998 5.429695 5.886908 7.112245 4.255146 4.796378 3.805477 4.521468 2.426322 5.209695 1.398063 4.182912 2.796980 8.434393 7.444912 5.170543 4.596707 5.556207 0.000000 4.482389 6.141702 4.386859 5.862802 6.428859 6.903657 4.207665 6.883025 3.814711 4.392558 2.426542 4.091521 2.797594 4.187781 1.395940 4.431800 5.555562 3.962000 7.964928 7.564985 2.419275 4.607594 0.000000 6.141750 4.482359 6.428874 6.903759 4.386486 5.862854 6.883026 4.208031 4.392608 3.814718 4.091593 2.426545 4.187955 2.797594 4.431778 1.395939 7.964816 7.565108 5.556151 3.962025 4.607772 2.419274 4.826521 0.000000 5.156660 6.710897 5.389762 6.414504 6.702222 7.608477 4.598537 7.512993 4.314604 5.107252 2.805048 4.716539 2.424736 5.040858 2.424036 4.648612 5.728613 4.521631 8.738917 7.983138 1.397637 5.285935 1.399156 4.911314 0.000000 6.710910 5.156658 6.702207 7.608616 5.389417 6.414674 7.512833 4.598831 5.107273 4.314609 4.716551 2.805051 5.040954 2.424736 4.648514 2.424035 8.738685 7.983043 5.729275 4.521459 5.286023 1.397637 4.911218 1.399157 5.226033 0.000000 2.419237 2.714286 3.559193 2.716576 2.386787 3.464162 3.172059 4.221672 1.129908 2.180650 2.151336 3.043783 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3.226414 8.604517 2.184471 6.071888 5.031926 7.411433 5.250424 8.261685 5.441635 8.091282 5.799266 9.221432 9.400035 1.110387 2.685872 9.567563 6.145911 9.422119 6.457085 10.094641 6.620340 5.835005 5.161202 8.037060 5.396385 7.726326 6.035496 8.641984 10.156216 9.561061 9.086432 9.564918 10.406926 1.793907 1.808059 0.000000 6.078003 2.908487 6.571813 6.214958 2.737429 4.391328 7.517738 2.132710 4.398221 3.727681 5.244623 3.306544 5.757092 4.098532 6.005872 2.904424 8.366243 8.421752 3.433784 1.100228 6.852080 4.503025 7.065304 3.443308 7.443892 4.219872 4.067675 4.582848 5.565259 4.791437 6.011764 2.861965 7.853353 9.017140 9.085732 7.988690 9.002413 9.199045 4.229803 3.833891 3.712785 0.000000 6.690934 3.115755 7.168136 6.436513 2.930072 4.129955 8.319345 2.184879 5.430061 4.731175 6.547598 4.679337 7.066387 5.320458 7.418475 4.600944 8.961531 9.312677 2.763704 1.109852 8.285013 5.839462 8.589516 5.184226 8.980944 5.778203 4.937949 5.369703 6.708799 5.751014 7.352981 4.531388 8.304922 9.712807 9.564311 9.002578 9.746806 10.172066 3.691157 3.294094 2.495851 1.796335 0.000000 7.302706 3.777395 7.496886 7.414278 4.087770 4.876513 8.917047 2.088261 5.817947 4.807252 6.740479 4.236658 7.419148 4.489646 7.312056 4.103357 9.793928 9.704940 2.756225 1.106116 8.495942 4.631866 8.406020 4.249115 8.948635 4.515827 5.623954 5.400581 7.302808 5.019769 7.105905 4.405390 9.296879 10.534580 10.406493 9.199364 10.172257 10.563550 3.790474 2.691496 3.001694 1.789383 1.804988 0.000000 5.736834 7.254561 6.838659 6.534684 6.610127 8.354524 4.862038 8.427670 4.678045 5.937304 3.449713 6.111268 2.173838 7.257521 3.923643 5.549703 5.549837 5.491362 9.801864 8.405080 1.095368 7.824432 3.442276 6.277012 2.180641 7.391116 4.710441 6.655068 2.502943 7.884586 5.018981 4.823084 5.673071 5.170751 6.608361 5.400541 6.588498 5.248437 9.889534 10.451260 10.290958 7.445776 8.841980 9.148763 0.000000 7.254549 5.736970 6.610191 8.354416 6.838892 6.534676 8.427825 4.862268 5.937250 4.678038 6.111091 3.449714 7.257537 2.173837 5.548952 3.923641 9.801923 8.405599 5.550127 5.491513 7.824290 1.095368 6.276131 3.442275 7.390588 2.180641 6.655054 4.710418 7.884852 2.502939 4.821903 5.018975 9.889376 10.451360 10.291111 7.446418 8.842625 9.149318 5.673408 5.171048 6.608636 5.400572 6.588662 5.248621 8.791633 0.000000 5.573016 7.201814 5.560565 7.102989 7.536331 8.042486 5.080997 7.991266 4.720576 5.131628 3.447154 4.908295 3.917988 5.249278 2.172295 4.988491 6.456277 4.645265 9.185965 8.511354 3.441503 5.624030 1.095575 5.387115 2.180191 5.692106 5.606391 5.325180 5.014364 5.599794 2.497206 5.148652 7.030831 6.494925 7.119891 3.773616 5.534331 4.641931 9.037487 9.544889 10.051442 7.792489 9.344952 9.000902 4.348388 6.206975 0.000000 7.202096 5.572442 7.536702 8.042459 5.560108 7.102419 7.991969 5.079721 5.131872 4.720591 4.908871 3.447160 5.250242 3.917989 4.988650 2.172297 9.186381 8.512579 6.454887 4.643386 5.625093 3.441502 5.387405 1.095575 5.692860 2.180189 5.325223 5.606448 5.600898 5.014364 5.148331 2.497198 9.037488 9.545466 10.051882 7.793997 9.346128 9.002285 7.029812 6.493358 7.118295 3.771806 5.532365 4.639723 6.208245 4.348387 5.821186 0.000000 6.403405 8.139092 6.972476 7.648282 7.959266 9.163705 5.460982 9.100253 5.426407 6.333306 3.936968 6.219839 3.439104 6.970776 3.441473 5.836975 6.505566 5.426933 10.444929 9.300617 2.181516 7.326169 2.181752 6.263071 1.095704 7.002032 5.933283 6.824481 4.345012 7.523636 4.343261 5.540484 6.974744 6.181300 7.380341 4.979678 6.494305 5.068615 10.436737 10.925365 11.149229 8.393865 9.975730 9.884902 2.514009 8.096364 2.512114 6.315551 0.000000 8.139240 6.403168 7.959508 9.163636 6.972400 7.647939 9.100721 5.460367 6.333399 5.426410 6.220017 3.936972 6.971243 3.439104 5.836620 3.441472 10.445202 9.301579 6.504828 5.426060 7.326590 2.181516 6.262683 2.181750 7.002075 1.095704 6.824494 5.933305 7.524325 4.345011 5.539663 4.343252 10.436669 10.925747 11.149574 8.395047 9.976741 9.885977 6.974223 6.180396 7.379500 4.978914 6.493396 5.067512 8.096978 2.514010 6.314780 2.512112 7.568134 0.000000 0.2357652 0.1577731 0.1144824 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= 307 309 309 309 310 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 19446 LenP2D= 58063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 8.59D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 310 311 311 312 312 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1903.73434799624 -1903.58985421556 0.144493780674 -1904.32375500635 -0.733900790792 -1904.42203988893 -0.098284882577 -1904.72058311625 -0.298543227314 -1904.74229011921 -0.021707002967 -1904.74750051284 -0.005210393628 -1904.74857658462 -0.001076071782 -1904.74860184072 -0.000025256101 -1904.74861101605 -0.000009175324 -1904.74854919334 0.000061822709 -1904.74855624958 -0.000007056241 -1904.74855556760 0.000000681984 -1904.74855639901 -0.000000831412 -1904.74855642213 -0.000000023123 -1904.74855642527 -0.000000003143 -1904.74855642564 -0.000000000371 -1904.74855642576 -0.000000000112 -1904.74855642571 0.000000000046 -1904.74855643 19 1.900450356666e+03 -1.060354519811e+04 3.734889371566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.22580469e-05 -2.55809251e+00 3.25481107e-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 16 16 8 8 8 8 7 7 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 0.033391249 -0.091493829 -0.073531539 -0.033397112 -0.091475924 0.073562766 -0.013647540 -0.021992876 0.182507806 -0.034577908 0.174888607 -0.080379418 0.013595821 -0.022027284 -0.182507691 0.034647321 0.174891927 0.080336692 0.051533435 -0.008715861 -0.008178487 -0.051531264 -0.008703471 0.008197952 -0.026627783 -0.037639563 -0.038820935 0.026619410 -0.037642416 0.038818781 -0.001936498 0.001893143 -0.002215092 0.001934655 0.001894727 0.002212631 -0.000406985 0.002552383 -0.002403783 0.000406387 0.002553266 0.002405580 -0.002918731 0.003307578 0.006717551 0.002922188 0.003311390 -0.006720468 -0.005883334 -0.000152483 -0.011171876 -0.003272988 -0.011748930 0.003204443 0.005885253 -0.000149198 0.011173766 0.003269028 -0.011750769 -0.003203375 0.001969768 -0.003048876 -0.010034660 -0.001969328 -0.003050075 0.010035721 0.001754940 -0.004059639 0.008405371 -0.001756348 -0.004061338 -0.008403997 0.004471718 -0.008665551 0.000994888 -0.004472303 -0.008664993 -0.000996635 0.006955304 0.003450488 0.014633515 -0.006955320 0.003452250 -0.014635022 -0.000985885 0.003307154 -0.003934231 0.000985864 0.003306348 0.003933179 -0.000406343 0.000476780 0.001565399 0.000405882 0.000475235 -0.001561801 0.001445718 -0.000679184 0.002338371 -0.000504525 -0.003271279 0.001530564 0.000618305 0.002434822 0.004295067 0.001596247 0.002485503 -0.001932561 0.000257201 0.005339253 0.001020340 -0.001147579 0.000462546 -0.003167966 -0.001446448 -0.000680894 -0.002340108 0.000503175 -0.003271632 -0.001529530 -0.000619536 0.002434098 -0.004296540 -0.001596251 0.002486215 0.001929916 -0.000256367 0.005338455 -0.001022299 0.001149076 0.000464078 0.003168429 0.001164370 -0.002181166 -0.004001406 -0.001164318 -0.002180845 0.004000910 0.000809889 -0.002072698 0.004072897 -0.000810603 -0.002072338 -0.004073154 0.002323047 -0.004876602 -0.000024201 -0.002323954 -0.004876534 0.000024238 0.182507806 0.035539899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1904.90446306439 -1904.90449205779 -0.000028993409 -1904.90448388223 0.000008175566 -1904.90449258995 -0.000008707719 -1904.90449297322 -0.000000383277 -1904.90449300628 -0.000000033051 -1904.90449301698 -0.000000010706 -1904.90449301752 -0.000000000539 -1904.90449301755 -0.000000000034 -1904.90449301758 -0.000000000029 -1904.90449302 10 1.897261222378e+03 -1.029629474617e+04 3.584467644826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.74114 1.22721 0.97960 1.00398 1.15763 0.60025 1.79705 1.79647 1.79518 0.21088 0.20966 0.20899 0.67949 0.68654 0.67970 0.56897 0.42689 0.30393 0.74114 1.22721 0.97960 1.00398 1.15763 0.60025 1.79705 1.79647 1.79518 0.21088 0.20966 0.20899 0.67949 0.68654 0.67970 0.56894 0.42693 0.30390 1.13286 0.85893 0.97777 1.01958 1.20032 1.21973 0.83741 0.48655 0.50929 0.29725 1.13288 0.85887 0.98261 1.02140 1.20234 0.94783 1.10208 0.48006 0.34493 0.43754 1.13286 0.85893 0.97777 1.01958 1.20031 1.21973 0.83743 0.48653 0.50930 0.29726 1.13288 0.85887 0.98262 1.02140 1.20233 0.94789 1.10202 0.48006 0.34496 0.43751 1.15987 0.83038 0.86540 0.84170 0.81270 1.04486 1.00296 0.19170 0.30338 0.21277 1.15987 0.83038 0.86540 0.84169 0.81267 1.04485 1.00299 0.19170 0.30337 0.21278 1.17448 0.81373 0.71604 0.85164 0.80715 0.82808 0.91914 0.09104 0.10581 0.25003 1.17448 0.81373 0.71604 0.85165 0.80719 0.82802 0.91915 0.09104 0.10584 0.25007 1.17436 0.81394 0.75366 0.39561 0.83061 0.84911 0.91829 0.08441 -0.12711 -0.26288 1.17436 0.81394 0.75366 0.39561 0.83062 0.84906 0.91832 0.08433 -0.12693 -0.26300 1.17441 0.81399 0.75627 0.56583 0.80084 0.88494 0.91876 0.18720 0.14255 0.16186 1.17441 0.81399 0.75627 0.56584 0.80089 0.88486 0.91880 0.18721 0.14258 0.16187 1.17438 0.81396 0.75343 0.56034 0.81347 0.87167 0.92654 0.16068 0.07759 0.21325 1.17438 0.81396 0.75343 0.56032 0.81350 0.87161 0.92658 0.16061 0.07773 0.21326 1.17427 0.81438 0.73555 0.69198 0.90086 0.86535 0.91607 0.17391 0.14214 0.18681 1.17428 0.81437 0.73630 0.69523 0.90996 0.93655 0.83324 0.18310 0.20389 0.10962 1.17427 0.81438 0.73555 0.69199 0.90083 0.86535 0.91610 0.17389 0.14214 0.18682 1.17428 0.81437 0.73630 0.69525 0.91000 0.93654 0.83320 0.18313 0.20388 0.10961 1.17441 0.81413 0.75492 0.53152 0.80814 0.87124 0.92819 0.18275 0.04972 0.11132 1.17441 0.81413 0.75492 0.53153 0.80817 0.87118 0.92822 0.18266 0.04985 0.11127 1.17441 0.81412 0.75505 0.53377 0.80639 0.87966 0.92147 0.15865 0.12083 0.06772 1.17441 0.81412 0.75505 0.53377 0.80644 0.87957 0.92151 0.15862 0.12085 0.06770 1.17444 0.81414 0.75712 0.54638 0.80642 0.88583 0.90354 0.20537 0.15969 -0.01506 1.17444 0.81414 0.75712 0.54638 0.80647 0.88575 0.90358 0.20537 0.15975 -0.01512 0.49555 0.13650 0.49555 0.13650 0.51509 0.24182 0.51509 0.24181 0.51530 0.22109 0.51530 0.22104 0.50399 0.21978 0.50690 0.25404 0.50928 0.26905 0.51178 0.22296 0.50758 0.25705 0.50676 0.26021 0.50399 0.21978 0.50690 0.25404 0.50928 0.26906 0.51179 0.22293 0.50758 0.25704 0.50676 0.26021 0.51543 0.25286 0.51543 0.25286 0.51545 0.25156 0.51545 0.25156 0.51529 0.25195 0.51529 0.25195 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 S S O O O O N N 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 0.926441 0.926452 -0.539695 -0.510536 -0.539688 -0.510540 -0.265710 -0.265699 -0.557129 -0.557205 0.570004 0.570032 -0.406660 -0.406717 -0.365309 -0.365384 -0.601329 -0.596524 -0.601334 -0.596543 -0.226354 -0.226342 -0.232060 -0.232031 -0.237869 -0.237875 0.367954 0.367954 0.243093 0.243105 0.263619 0.263660 0.276227 0.239056 0.221671 0.265260 0.235371 0.233036 0.276233 0.239063 0.221667 0.265286 0.235381 0.233034 0.231706 0.231706 0.232991 0.232994 0.232768 0.232768 0.00000 -5.55098411e-04 -3.24032261e+00 -4.56731793e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0014 -8.2361 -0.0012 8.2361 -131.8664 -185.0938 -167.6483 -0.0018 -7.2199 -0.0035 29.6698 -23.5577 -6.1121 -0.0018 -7.2199 -0.0035 -0.0179 -232.0667 -0.0451 -0.0191 -16.2170 -0.0317 -0.0166 -72.4048 -0.0154 -1.5258 -6591.0267 -4710.6294 -1395.5983 0.0881 223.9220 -0.1234 -0.1105 114.0508 -0.1020 -1685.1070 -1378.4912 -996.1013 -0.0159 30.7773 -0.0009 0 -1904.904493 7.951E-9 3.547E-5 22.0587479,-17.5145406,-4.5442073,-0.0013075,-5.3678338,-0.0026368 C01 [X(C18H24N2O4S2)] -0.0005551 -3.2403226 -0.0004567 @ 0.000094567 -0.000112427 0.000159232 -0.000094526 -0.000110691 -0.000155406 0.000013947 -0.000000702 -0.000080265 -0.000022093 0.000103086 -0.000081466 -0.000015315 0.000001291 0.000077838 0.000016316 0.000101038 0.000080935 -0.000040901 0.000081152 0.000028571 0.000042844 0.000081198 -0.000025924 -0.000065684 -0.000036816 0.000003036 0.000067280 -0.000026784 -0.000007554 -0.000012547 0.000018680 -0.000030501 -0.000008044 0.000022445 0.000029743 0.000003114 -0.000005327 -0.000002831 0.000004018 -0.000007409 0.000001441 -0.000000071 -0.000006563 0.000015576 0.000008942 -0.000011597 -0.000008521 -0.000020791 -0.000055974 0.000000421 -0.000024210 -0.000008164 -0.000052488 0.000021445 -0.000056005 -0.000005755 0.000023970 -0.000003832 0.000051527 -0.000003296 0.000005426 -0.000010530 0.000001142 0.000003647 0.000009606 0.000002387 -0.000003561 0.000006999 0.000001481 -0.000002127 -0.000005182 0.000001914 -0.000006285 -0.000002420 -0.000003593 -0.000005286 0.000003986 0.000005247 0.000002418 0.000006268 -0.000004455 -0.000001097 -0.000006451 -0.000003625 0.000004496 -0.000000938 0.000004626 0.000004673 0.000001897 0.000007444 0.000001333 -0.000002877 -0.000000060 0.000002207 -0.000000135 -0.000001068 0.000007791 -0.000005555 0.000001452 0.000006096 -0.000012320 0.000003798 0.000003990 -0.000002974 0.000003173 -0.000003519 -0.000000806 0.000010692 0.000005364 -0.000002969 0.000005870 -0.000001285 0.000002960 0.000004129 0.000005438 0.000005843 -0.000001118 0.000006239 0.000012758 -0.000004859 0.000004409 0.000002078 -0.000007121 -0.000000085 0.000002367 -0.000010795 0.000005794 0.000003362 -0.000005805 -0.000000862 -0.000002580 -0.000002298 -0.000001843 -0.000005979 0.000001846 -0.000001745 0.000006071 0.000002862 -0.000001222 -0.000002640 -0.000002869 -0.000001214 0.000002232 -0.000001050 -0.000002689 -0.000007028 0.000001690 -0.000003101 0.000007345 372.3335999999997 AuxInfo=1/0/N:17,18,19,20,25,26,21,23,22,24,13,15,14,16,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:50SSO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2s9;s9;s10;s11;s12;s11;s12;s7;s7;s8;s8;s13;s14;s15;s16;s21s23;s22s24;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000279694 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H24N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.3335999999997 0 1 AuxInfo=1/0/N:17,18,19,20,25,26,21,23,22,24,13,15,14,16,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:50SSO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2s9;s9;s10;s11;s12;s11;s12;s7;s7;s8;s8;s13;s14;s15;s16;s21s23;s22s24;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21193.inp" -scrdir="/scratch/" chk=000279694-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 000279694 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 32 32 16 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000257 0.000071 0.067082 0.024433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.150509e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2909.6614405366 324 744 324 105 105 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 50 50 50 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 0 0 0 0 372.3335999999997 AuxInfo=1/0/N:17,18,19,20,25,26,21,23,22,24,13,15,14,16,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:50SSO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2s9;s9;s10;s11;s12;s11;s12;s7;s7;s8;s8;s13;s14;s15;s16;s21s23;s22s24;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.697807 0.000000 1.643351 4.061828 0.000000 1.628343 3.685615 2.849412 0.000000 4.061606 1.643351 4.971720 3.717938 0.000000 3.685797 1.628344 3.718307 3.371781 2.849421 0.000000 1.938946 5.484432 2.929055 2.874886 5.540655 5.612300 0.000000 5.484469 1.938952 5.541009 5.612151 2.929047 2.874935 7.244504 0.000000 2.112555 2.869106 2.994920 3.062327 3.007186 3.772423 3.185502 4.351220 0.000000 2.869143 2.112544 3.007330 3.772337 2.994888 3.062334 4.351355 3.185440 1.525345 0.000000 2.938509 4.274341 3.725921 4.133165 4.263093 5.240806 3.120109 5.523657 1.490023 2.598359 0.000000 4.274403 2.938436 4.263258 5.240725 3.725919 4.133061 5.523880 3.119875 2.598379 1.490023 3.085642 0.000000 3.772326 5.145941 4.883365 4.650845 4.687520 6.200616 3.452982 6.430332 2.504929 3.816750 1.421207 4.220444 0.000000 5.145930 3.772467 4.687600 6.200514 4.883554 4.650874 6.430458 3.453187 3.816692 2.504922 4.220271 1.421207 5.453616 0.000000 3.636286 5.102814 3.867557 5.102323 5.416539 5.963742 3.633658 6.105369 2.551306 3.088901 1.422156 3.213299 2.449328 3.945778 0.000000 5.103027 3.635834 5.416844 5.963699 3.867210 5.101923 6.105880 3.632703 3.089105 2.551319 3.213730 1.422160 3.946457 2.449326 3.494571 0.000000 2.802551 6.228755 3.919621 2.927260 6.072347 6.172577 1.486344 8.109190 4.280926 5.496296 4.379716 6.772810 4.411544 7.745060 5.065498 7.305000 0.000000 2.807884 6.357617 2.986440 4.014696 6.690400 6.375305 1.485993 7.974568 4.047884 4.930724 3.752198 5.957307 4.291523 6.602171 3.694540 6.675008 2.488826 0.000000 6.229028 2.802590 6.073018 6.172602 3.919561 2.927409 8.109431 1.486347 5.496320 4.281009 6.772762 4.379579 7.745048 4.411840 7.304751 5.064609 8.874741 8.781408 0.000000 6.357437 2.807877 6.690550 6.375034 2.986422 4.014820 7.974252 1.485994 4.930328 4.047632 5.956735 3.751752 6.601712 4.291569 6.674066 3.693168 8.780835 8.845946 2.488856 0.000000 4.931632 6.490043 5.898453 5.912548 6.050032 7.560204 4.198569 7.649935 3.807887 4.998361 2.459238 5.168516 1.409277 6.262810 2.828277 4.745623 5.125215 4.737682 9.003953 7.763940 0.000000 6.490077 4.931659 6.050156 7.560109 5.898590 5.912452 7.650165 4.198541 4.998347 3.807882 5.168434 2.459240 6.262937 1.409276 4.744980 2.828274 9.004050 7.764564 5.125208 4.737521 6.879329 0.000000 4.823246 6.455797 5.084645 6.269310 6.630811 7.365924 4.340758 7.380690 3.836194 4.466854 2.456292 4.386782 2.822414 5.007497 1.409025 4.380501 5.690422 4.195897 8.629597 7.828213 2.448389 5.537244 0.000000 6.456016 4.822812 6.631125 7.365878 5.084348 6.268862 7.381257 4.339749 4.467038 3.836205 4.387185 2.456299 5.008210 2.822414 4.380440 1.409026 8.629909 7.829266 5.689373 4.194436 5.537963 2.448389 4.982565 0.000000 5.373133 7.055958 5.985582 6.621297 6.904206 8.070633 4.593486 8.072375 4.330747 5.264986 2.841270 5.241349 2.445791 6.077208 2.449487 4.936433 5.722073 4.694783 9.402438 8.319353 1.414834 6.563936 1.415625 5.529914 0.000000 7.056091 5.372919 6.904435 8.070561 5.985518 6.620992 8.072798 4.592914 5.265070 4.330750 5.241502 2.841275 6.077630 2.445790 4.936053 2.449485 9.402666 8.320245 5.721437 4.693955 6.564295 1.414834 5.529508 1.415624 6.320491 0.000000 2.514961 2.685609 3.729092 2.857037 2.239084 3.701491 3.561269 4.290832 1.107808 2.202763 2.181827 3.210687 2.630581 4.540859 3.483189 3.413341 4.340478 4.701887 5.445257 4.634911 4.036267 5.664480 4.635347 4.806678 4.859675 5.776868 0.000000 2.685665 2.514977 2.239276 3.701394 3.729047 2.857050 4.291024 3.561347 2.202765 1.107809 3.210695 2.181839 4.540875 2.630560 3.413314 3.483240 5.445335 4.635350 4.340757 4.701800 5.664489 4.036260 4.806649 4.635394 5.776858 4.859696 2.988373 0.000000 3.869126 4.987112 5.225830 4.359588 4.210783 6.047834 3.670612 6.369397 2.698290 4.094907 2.179875 4.644496 1.096404 5.989326 3.442305 4.301844 4.320273 4.791710 7.659598 6.406799 2.175089 6.847573 3.918793 5.434910 3.439357 6.615675 2.355909 4.892101 0.000000 4.987000 3.869503 4.210731 6.047713 5.226169 4.359855 6.369342 3.671303 4.094766 2.698276 4.644154 2.179874 5.989118 1.096404 4.301038 3.442305 7.659499 6.406986 4.321183 4.792229 6.847215 2.175088 5.434036 3.918793 6.615042 3.439355 4.892073 2.355846 6.529518 0.000000 3.644325 4.913059 3.410337 5.191746 5.554762 5.617435 3.981383 5.775004 2.781586 2.806009 2.184805 2.874894 3.444292 3.268816 1.095365 3.534233 5.459718 3.821246 6.851384 6.537600 3.923616 4.142231 2.172207 4.357573 3.440081 4.620531 3.853664 2.838722 4.350338 3.434259 0.000000 4.913376 3.643640 5.555151 5.617429 3.409646 5.191210 5.775688 3.980118 2.806360 2.781611 2.875688 2.184809 3.269926 3.444290 3.534644 1.095362 6.851745 6.538708 5.458511 3.819395 4.143330 3.923610 4.358096 2.172199 4.621378 3.440073 2.838783 3.853741 3.435430 4.350339 3.868128 0.000000 2.784537 5.745854 4.162644 2.353932 5.393879 5.701605 2.128626 7.667582 4.124770 5.358691 4.473446 6.686841 4.417786 7.761354 5.412249 7.150571 1.102160 3.414420 8.409755 8.241852 5.318085 9.038212 6.162661 8.520105 6.126861 9.378429 3.914899 5.422651 4.071025 7.728661 5.837092 6.604821 0.000000 3.745709 7.097808 4.867965 3.938800 6.799396 7.180043 2.092532 8.952787 4.920527 6.254140 4.728966 7.422207 4.473703 8.439234 5.365535 7.808068 1.105888 2.865910 9.808156 9.526032 4.920400 9.626902 5.735465 9.080859 5.536747 9.919357 4.950911 6.299983 4.385367 8.436580 5.911536 7.279096 1.795654 0.000000 3.226809 6.721730 3.993052 3.226124 6.733332 6.404268 2.184475 8.604324 5.031855 6.071890 5.250595 7.411528 5.441363 8.261770 5.800261 8.091554 1.110388 2.685844 9.221498 9.399529 6.145948 9.567741 6.458266 9.422469 6.621054 10.094936 5.160917 5.835119 5.395500 8.037041 6.036880 7.726678 1.793913 1.808058 0.000000 2.908509 6.078374 2.737352 4.391263 6.571918 6.215339 2.132712 7.518264 3.728079 4.398780 3.307102 5.245396 4.098637 5.757696 2.905899 6.007079 3.433761 1.100224 8.367004 8.421988 4.503254 6.852871 3.444747 7.066623 4.220645 7.445007 4.583111 4.068225 4.791185 5.565511 2.863998 6.013153 4.229784 3.833872 3.712747 0.000000 3.115762 6.691114 2.930197 4.129736 7.167940 6.436780 2.184876 8.319732 4.731417 5.430481 4.679767 6.548205 5.320396 7.066940 4.602304 7.419384 2.763642 1.109852 8.962205 9.312762 5.839616 8.285731 5.185694 8.590552 5.779037 8.981879 5.369757 4.938448 5.750455 6.709121 4.533317 7.353996 3.691111 3.294013 2.495778 1.796332 0.000000 3.777395 7.302851 4.087778 4.876401 7.496685 7.414526 2.088255 8.917314 4.807484 5.818327 4.237112 6.741063 4.489587 7.419616 4.104799 7.313073 2.756207 1.106115 9.794448 9.704857 4.632058 8.496608 4.250805 8.407185 4.516839 8.949615 5.400636 5.624379 5.019177 7.302980 4.407261 7.107116 3.790450 2.691460 3.001697 1.789380 1.804986 0.000000 5.746302 2.784581 5.394741 5.701736 4.162578 2.354022 7.668045 2.128640 5.358896 4.125001 6.687027 4.473473 7.761539 4.418174 7.150657 5.411647 8.409991 8.242638 1.102160 3.414447 9.038359 5.318182 8.520157 6.161919 9.378521 6.126438 5.422730 3.915331 7.728883 4.072001 6.604841 5.836231 8.006975 9.399647 8.642275 7.854302 8.305807 9.297627 0.000000 7.098060 3.745731 6.800053 7.180051 4.867923 3.938895 8.953038 2.092534 6.254125 4.920573 7.422106 4.728781 8.439186 4.473978 7.807711 5.364564 9.808178 9.526654 1.105887 2.865948 9.626748 4.920343 9.080421 5.734270 9.919031 5.535973 6.299871 4.951159 8.436674 4.386313 7.278593 5.910267 9.399419 10.730666 10.156328 9.017947 9.713558 10.535155 1.795653 0.000000 6.722018 3.226870 6.734043 6.404335 3.992955 3.226414 8.604516 2.184470 6.071888 5.031925 7.411433 5.250424 8.261685 5.441635 8.091281 5.799266 9.221432 9.400035 1.110387 2.685872 9.567563 6.145911 9.422118 6.457085 10.094641 6.620340 5.835005 5.161202 8.037060 5.396385 7.726326 6.035497 8.641984 10.156215 9.561061 9.086432 9.564919 10.406926 1.793907 1.808058 0.000000 6.078003 2.908487 6.571812 6.214958 2.737429 4.391328 7.517738 2.132710 4.398221 3.727681 5.244623 3.306545 5.757092 4.098532 6.005872 2.904424 8.366243 8.421752 3.433784 1.100228 6.852081 4.503025 7.065304 3.443308 7.443892 4.219872 4.067675 4.582848 5.565259 4.791438 6.011765 2.861966 7.853353 9.017140 9.085732 7.988691 9.002413 9.199045 4.229803 3.833891 3.712784 0.000000 6.690935 3.115755 7.168135 6.436513 2.930072 4.129955 8.319344 2.184878 5.430061 4.731175 6.547598 4.679338 7.066387 5.320458 7.418475 4.600944 8.961531 9.312678 2.763704 1.109852 8.285014 5.839462 8.589515 5.184226 8.980944 5.778202 4.937949 5.369703 6.708798 5.751014 7.352981 4.531389 8.304922 9.712807 9.564311 9.002578 9.746807 10.172065 3.691157 3.294094 2.495850 1.796335 0.000000 7.302706 3.777394 7.496885 7.414278 4.087770 4.876513 8.917046 2.088260 5.817947 4.807251 6.740479 4.236658 7.419148 4.489645 7.312056 4.103357 9.793927 9.704940 2.756226 1.106116 8.495941 4.631865 8.406019 4.249114 8.948634 4.515826 5.623954 5.400580 7.302808 5.019768 7.105904 4.405390 9.296878 10.534579 10.406493 9.199363 10.172257 10.563549 3.790474 2.691495 3.001694 1.789383 1.804987 0.000000 5.736833 7.254561 6.838658 6.534684 6.610127 8.354524 4.862037 8.427670 4.678045 5.937305 3.449713 6.111268 2.173838 7.257521 3.923643 5.549703 5.549837 5.491362 9.801864 8.405079 1.095368 7.824432 3.442276 6.277012 2.180641 7.391115 4.710441 6.655069 2.502943 7.884587 5.018980 4.823084 5.673071 5.170751 6.608360 5.400541 6.588498 5.248436 9.889534 10.451259 10.290958 7.445776 8.841980 9.148763 0.000000 7.254549 5.736971 6.610192 8.354417 6.838892 6.534677 8.427824 4.862268 5.937250 4.678037 6.111091 3.449714 7.257537 2.173837 5.548952 3.923641 9.801923 8.405599 5.550127 5.491513 7.824291 1.095368 6.276131 3.442275 7.390589 2.180641 6.655054 4.710418 7.884852 2.502940 4.821903 5.018975 9.889376 10.451360 10.291111 7.446419 8.842625 9.149318 5.673408 5.171048 6.608636 5.400572 6.588662 5.248621 8.791632 0.000000 5.573015 7.201815 5.560565 7.102989 7.536331 8.042487 5.080996 7.991267 4.720576 5.131628 3.447154 4.908295 3.917988 5.249279 2.172296 4.988491 6.456276 4.645265 9.185966 8.511354 3.441503 5.624030 1.095575 5.387116 2.180191 5.692106 5.606390 5.325181 5.014365 5.599795 2.497206 5.148652 7.030831 6.494924 7.119891 3.773616 5.534330 4.641931 9.037487 9.544889 10.051442 7.792490 9.344952 9.000901 4.348388 6.206975 0.000000 7.202096 5.572443 7.536702 8.042459 5.560108 7.102419 7.991968 5.079721 5.131872 4.720591 4.908871 3.447160 5.250242 3.917988 4.988650 2.172297 9.186380 8.512579 6.454888 4.643386 5.625094 3.441502 5.387405 1.095574 5.692860 2.180189 5.325223 5.606448 5.600898 5.014364 5.148331 2.497198 9.037488 9.545466 10.051882 7.793997 9.346128 9.002285 7.029812 6.493358 7.118294 3.771806 5.532365 4.639723 6.208246 4.348387 5.821187 0.000000 6.403404 8.139092 6.972476 7.648282 7.959266 9.163706 5.460981 9.100254 5.426407 6.333306 3.936968 6.219839 3.439104 6.970776 3.441474 5.836975 6.505565 5.426932 10.444930 9.300616 2.181516 7.326169 2.181752 6.263071 1.095704 7.002032 5.933283 6.824481 4.345013 7.523636 4.343261 5.540484 6.974744 6.181300 7.380340 4.979678 6.494305 5.068615 10.436737 10.925365 11.149229 8.393866 9.975730 9.884901 2.514009 8.096365 2.512114 6.315551 0.000000 8.139239 6.403168 7.959507 9.163636 6.972400 7.647939 9.100720 5.460367 6.333399 5.426410 6.220016 3.936972 6.971243 3.439104 5.836620 3.441472 10.445201 9.301579 6.504828 5.426060 7.326590 2.181516 6.262683 2.181750 7.002075 1.095704 6.824494 5.933304 7.524325 4.345011 5.539663 4.343252 10.436668 10.925746 11.149573 8.395047 9.976741 9.885977 6.974223 6.180396 7.379500 4.978914 6.493395 5.067512 8.096977 2.514009 6.314780 2.512112 7.568134 0.000000 C18H24N2O4S2 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 0 372.3335999999997 AuxInfo=1/0/N:17,18,19,20,25,26,21,23,22,24,13,15,14,16,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:50SSO1O1O1O1NNCCC3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s1;s2s9;s9;s10;s11;s12;s11;s12;s7;s7;s8;s8;s13;s14;s15;s16;s21s23;s22s24;s9;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2357652 0.1577731 0.1144824 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= 22578 NPrTT= 112244 LenC2= 19446 LenP2D= 58063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 8.59D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 310 311 311 312 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1903.79692763830 -1902.64430526003 1.152622378275 -1902.85525602548 -0.210950765451 -1902.96747344466 -0.112217419179 -1904.68636662123 -1.718893176576 -1904.40343553739 0.282931083837 -1904.79063329470 -0.387197757301 -1904.89783949052 -0.107206195829 -1904.90368567948 -0.005846188959 -1904.90478462128 -0.001098941797 -1904.90482977870 -0.000045157415 -1904.90484040772 -0.000010629022 -1904.90438990566 0.000450502056 -1904.90438792265 0.000001983016 -1904.90438332454 0.000004598108 -1904.90439647391 -0.000013149372 -1904.90439786611 -0.000001392205 -1904.90439797479 -0.000000108676 -1904.90439797945 -0.000000004659 -1904.90439798002 -0.000000000568 -1904.90439798041 -0.000000000393 -1904.90439798041 0.000000000005 -1904.90439798044 -0.000000000036 -1904.90439798 23 1.897261606513e+03 -1.029629545613e+04 3.584468011105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 1.12D+03 1.67D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 6.00D+02 4.12D+00. 150 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 3.17D+00 2.45D-01. 150 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 2.22D-03 3.60D-03. 101 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 2.52D-07 3.16D-05. 9 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 2.04D-11 3.35D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 5.34D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 713 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.905 0.013 325.123 17.209 0.002 234.132 536.279 0.051 767.060 73.424 0.001 632.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11200.700S 2018-03-22T11:55:00.000+01:00 -88.26722 -88.26721 -18.75947 -18.75947 -18.75864 -18.75863 -14.03679 -14.03679 -9.96899 -9.96889 -9.93955 -9.93954 -9.92518 -9.92518 -9.92518 -9.92517 -9.92413 -9.92413 -9.92344 -9.92343 -9.92293 -9.92292 -9.92253 -9.92253 -9.92191 -9.92190 -7.85915 -7.85914 -5.87965 -5.87965 -5.87751 -5.87750 -5.87525 -5.87524 -0.95660 -0.95340 -0.86867 -0.86860 -0.83474 -0.83453 -0.80861 -0.79460 -0.75793 -0.71183 -0.69268 -0.69230 -0.67331 -0.65106 -0.65105 -0.64028 -0.62041 -0.59525 -0.56499 -0.56370 -0.55995 -0.54467 -0.53607 -0.51997 -0.48941 -0.47354 -0.45850 -0.45674 -0.44316 -0.44097 -0.43014 -0.42283 -0.42074 -0.41510 -0.41490 -0.41039 -0.40082 -0.39984 -0.39161 -0.38975 -0.38806 -0.38373 -0.37957 -0.37395 -0.36087 -0.36047 -0.35654 -0.35135 -0.35001 -0.34227 -0.33877 -0.33365 -0.33263 -0.32546 -0.32445 -0.31784 -0.31218 -0.26754 -0.25938 -0.25680 -0.25265 -0.24466 -0.24133 -0.23707 -0.23301 -0.23151 -0.22810 -0.22074 -0.21962 -0.20019 -0.19723 -0.11640 -0.11142 -0.06472 -0.06349 -0.05491 -0.05224 -0.03023 -0.02941 -0.01568 -0.01025 0.01970 0.02063 0.07239 0.07673 0.07907 0.08213 0.08733 0.09230 0.10376 0.10596 0.10732 0.11017 0.11363 0.11776 0.12027 0.12481 0.12526 0.13027 0.13463 0.14158 0.15198 0.15364 0.15605 0.16431 0.16689 0.16931 0.17351 0.17420 0.18036 0.18320 0.18519 0.18631 0.19927 0.20302 0.20646 0.20783 0.21885 0.21895 0.22264 0.23173 0.24219 0.24426 0.24944 0.25500 0.25794 0.25863 0.27299 0.27489 0.28295 0.29037 0.30104 0.30565 0.31733 0.32632 0.33307 0.33483 0.33658 0.33666 0.33828 0.34173 0.34886 0.34996 0.35526 0.35632 0.36131 0.36487 0.36609 0.37414 0.37809 0.37932 0.38291 0.39374 0.40826 0.41003 0.41998 0.42317 0.42521 0.43518 0.43537 0.44571 0.46079 0.46621 0.46898 0.48761 0.50050 0.50504 0.51750 0.51984 0.53597 0.55223 0.55785 0.57467 0.58300 0.59884 0.60163 0.60842 0.60868 0.61468 0.61928 0.61962 0.62334 0.63489 0.65207 0.65449 0.65529 0.67160 0.68822 0.69504 0.69602 0.70174 0.70707 0.70819 0.73926 0.75749 0.76125 0.77730 0.77747 0.78438 0.79101 0.79355 0.81038 0.83214 0.85625 0.85663 0.87001 0.88415 0.89108 0.90295 0.90330 0.90754 0.91954 0.92958 0.93031 0.95512 0.95582 0.96036 0.97306 0.98019 0.99518 0.99663 1.02084 1.03190 1.03462 1.05557 1.05820 1.05993 1.08665 1.10040 1.10591 1.10927 1.12051 1.12080 1.12188 1.12973 1.14075 1.14909 1.17763 1.18628 1.19227 1.23918 1.24922 1.25227 1.26972 1.29508 1.29993 1.34880 1.38788 1.40796 1.42539 1.44470 1.46500 1.51057 1.52484 1.60819 1.60998 5.11640 5.12441 5.13317 5.17131 5.18669 5.25389 7.36302 7.36635 22.29484 22.35729 22.50723 22.51163 22.52139 22.52802 22.54037 22.54354 22.57840 22.57972 22.60537 22.61457 22.65838 22.66772 22.67601 22.71823 22.76280 22.76289 31.46089 31.46261 41.42942 41.43552 41.44159 41.45589 191.59092 191.59820 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 S S O O O O N N 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 0.926547 0.926559 -0.539711 -0.510565 -0.539706 -0.510567 -0.265720 -0.265709 -0.557193 -0.557268 0.569887 0.569916 -0.406711 -0.406769 -0.365141 -0.365216 -0.601335 -0.596400 -0.601339 -0.596419 -0.226364 -0.226352 -0.232052 -0.232024 -0.237898 -0.237904 0.367988 0.367988 0.243133 0.243145 0.263577 0.263617 0.276230 0.239061 0.221660 0.265228 0.235327 0.233001 0.276236 0.239067 0.221656 0.265254 0.235336 0.232998 0.231718 0.231718 0.232972 0.232976 0.232782 0.232782 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O O O N N C C C C C C C C C C C C C C C C C C 0.926547 0.926559 -0.539711 -0.510565 -0.539706 -0.510567 -0.265720 -0.265709 -0.189204 -0.189280 0.569887 0.569916 -0.163578 -0.163624 -0.101564 -0.101599 0.135617 0.137156 0.135620 0.137169 0.005354 0.005366 0.000920 0.000953 -0.005116 -0.005123 0.00000 5.25203029e-04 3.24025853e+00 -3.47255138e-04 3.10905253e+02 1.30073508e-02 3.25123475e+02 1.72085470e+01 1.50329087e-03 2.34132376e+02 -12.0864 -11.3998 -6.3357 -0.0014 0.0005 0.0006 2.4707 3.7212 32.7314 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.4776 -5.0848 32.7167 36.2426 36.8151 44.5876 53.3320 62.1122 71.7349 73.1413 82.0158 100.8890 110.0045 142.4395 144.5124 149.8316 150.8254 161.4791 163.1274 174.7735 195.3869 211.4750 216.8358 220.0318 222.1000 253.6812 256.1350 260.8418 275.8628 281.0532 348.0108 351.7067 367.3407 373.8308 385.5688 399.8555 401.9102 406.5945 420.9859 436.2484 483.6223 496.0774 512.5251 534.0570 576.7750 611.1732 615.5175 629.8643 637.6831 696.0941 697.2860 777.0079 786.5351 791.4929 791.6389 807.1519 846.1332 846.6652 848.9129 850.1047 850.6197 919.6314 922.2813 933.0706 933.8938 980.6172 980.7724 989.3066 989.4624 1000.5592 1000.5885 1006.8440 1006.8595 1019.5145 1026.3215 1049.4736 1071.8100 1073.9848 1074.6480 1089.1779 1089.3768 1101.0297 1103.1703 1132.6867 1146.5404 1146.9032 1174.9687 1175.2351 1194.2880 1195.1567 1201.5508 1201.9858 1214.9581 1242.0021 1294.3327 1309.1762 1348.1493 1361.9358 1387.9566 1395.6128 1405.4641 1405.4834 1419.6399 1419.6515 1439.8415 1439.8707 1445.8006 1449.1291 1456.9375 1457.2328 1461.5035 1461.5101 1480.3150 1480.3263 1481.7863 1482.9169 1586.4363 1586.8113 1607.2784 1607.3375 2945.2935 2945.5006 2953.4881 2953.6908 3002.4520 3005.2480 3044.5058 3044.5179 3047.6519 3047.6597 3099.7454 3099.7534 3115.2624 3115.2865 3126.1760 3126.1880 3130.0287 3130.2587 3141.6011 3141.9907 3152.2480 3152.2672 3167.1779 3167.2176 4.9502 5.1414 3.3168 2.8427 5.4548 4.7052 4.0240 4.3531 3.8310 3.8474 4.9003 4.2907 3.8424 2.6342 1.2737 1.4818 1.8148 1.3985 5.2681 2.2686 5.0696 4.6431 4.7698 6.6102 6.9272 7.4954 6.0652 5.1066 3.1669 3.1265 4.1825 4.1212 5.9799 5.5320 4.3559 2.8177 2.8848 3.9180 3.5857 4.6936 6.1227 5.3043 4.5145 5.1773 5.0926 6.3898 6.3433 4.6620 4.8229 1.7060 1.5897 1.9343 2.0620 7.4959 14.1885 7.0179 3.8565 3.2798 2.3105 1.8736 1.4179 5.6003 3.3905 1.7069 2.0852 1.4376 1.3913 5.3906 6.2486 1.3292 1.3320 1.4828 1.4832 3.1073 2.1840 2.6413 1.1839 1.2339 1.2208 1.5580 1.6713 1.3870 1.3720 1.2180 4.1570 3.9700 1.0574 1.0547 1.1189 1.1281 1.6298 1.6106 2.1076 2.1994 1.7130 1.5684 1.3177 1.6647 5.7486 3.6047 1.1204 1.1201 1.1251 1.1249 1.0470 1.0473 2.1316 2.0680 1.0499 1.0499 1.0571 1.0572 1.0568 1.0573 2.2354 2.2549 5.8243 5.7761 5.9154 5.8964 1.0396 1.0396 1.0399 1.0399 1.0862 1.0865 1.0958 1.0958 1.0953 1.0953 1.0978 1.0978 1.0972 1.0972 1.0854 1.0854 1.0880 1.0879 1.0921 1.0922 1.0966 1.0966 1.1016 1.1016 0.0003 0.0001 0.0021 0.0022 0.0044 0.0055 0.0067 0.0099 0.0116 0.0121 0.0194 0.0257 0.0274 0.0315 0.0157 0.0196 0.0243 0.0215 0.0826 0.0408 0.1140 0.1223 0.1321 0.1886 0.2013 0.2842 0.2344 0.2047 0.1420 0.1455 0.2984 0.3004 0.4754 0.4555 0.3815 0.2654 0.2746 0.3816 0.3744 0.5263 0.8437 0.7691 0.6987 0.8700 0.9982 1.4063 1.4159 1.0897 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0.0272 0.5711 0.0002 9.8288 16.6269 94.6899 31.8311 33.8421 20.2318 42.7756 52.9859 70.8398 19.2267 3.0799 4.4451 5.2013 62.5786 38.2613 17.1958 12.3479 0.0478 0.1669 0.3984 1.0120 0.1474 0.0988 2.3881 2.4232 4.9483 4.5344 0.2231 3.4433 0.4456 0.5124 24.9015 0.0789 9.3077 59.7551 5.6274 11.7277 3.8215 0.3287 0.3245 2.3413 1.4099 30.5975 0.4077 26.9699 30.2423 5.2926 1.8737 11.2700 0.6877 3.2525 0.1457 30.5018 15.7336 1.4492 3.5823 15.2165 21.5968 18.6724 0.0446 12.8080 0.1951 18.1680 1.8559 22.4131 9.7823 7.2945 6.8634 1.5410 1.6250 0.1927 2.2286 96.0753 60.9234 137.6225 8.9520 4.0787 81.1835 11.5664 12.4720 15.9995 26.0180 0.2010 2.5230 10.5607 10.6638 2.8595 0.9375 0.5006 0.0131 13.1811 10.1297 44.4192 0.8125 32.2478 14.8211 16 16 8 8 8 8 7 7 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 -0.01 0.02 0.03 -0.01 -0.02 0.03 -0.10 0.11 0.05 0.08 -0.03 0.12 -0.10 -0.11 0.05 0.08 0.03 0.12 -0.01 -0.05 -0.13 -0.01 0.05 -0.13 0.00 0.00 0.03 0.00 0.00 0.03 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