Gaussian 09 GINC-KIMIK2028 CBGUSER 000255929 EM64L-G09RevD.01 12-Feb-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 374.3262999999997 0 1 AuxInfo=1/0/N:18,19,17,15,16,26,24,25,22,23,13,14,21,11,9,10,20,12,8,6,4,3,7,5,1,2/E:(1,2)(4,5)(7,8)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.3,20.1,23.1/rA:53SSOOOO1O1NCCCCCC3CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s4s10;s1s2s9;s5s11;s6s8;s1;s2;s14;s15;s16;s5s7;s20;s21;s21;s22;s23;s24s25;s9;s10;s11;s12;s8;s13;s13;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22829.inp" -scrdir="/scratch/" chk=000255929.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 000255929 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 32 32 16 16 16 16 16 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 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 15 12 16 10 34 11 35 13 20 14 20 9 14 31 10 12 27 11 28 13 29 30 32 33 17 18 36 37 19 38 39 40 41 42 43 44 45 46 47 48 21 22 23 24 49 25 50 26 51 26 52 53 1.8111 1.8305 1.8163 1.831 1.4291 0.9857 1.435 1.0009 1.4568 1.3769 1.2234 1.2157 1.4766 1.3991 1.0163 1.5561 1.5284 1.1393 1.5527 1.1168 1.5344 1.1165 1.1191 1.1044 1.1092 1.5006 1.5126 1.105 1.1079 1.5124 1.1041 1.1135 1.0978 1.1023 1.0992 1.0997 1.099 1.0995 1.0991 1.0984 1.0996 1.4788 1.4053 1.4035 1.3959 1.0937 1.3966 1.0934 1.3997 1.0895 1.3994 1.0894 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 11 13 9 9 14 8 8 8 10 10 12 3 3 3 9 9 11 4 4 4 10 10 13 1 1 1 2 2 9 5 5 5 11 11 32 6 6 8 1 1 1 18 18 36 2 2 2 19 19 38 14 14 14 40 40 41 15 15 15 43 43 44 16 16 16 46 46 47 5 5 7 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 4 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 16 34 35 20 14 31 31 10 12 27 12 27 27 9 11 28 11 28 28 10 13 29 13 29 29 2 9 30 9 30 30 11 32 33 32 33 33 8 17 17 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 7 21 21 22 23 23 24 49 49 25 50 50 26 51 51 26 52 52 25 53 53 103.391 103.4428 111.0567 110.0308 118.3474 120.139 117.1712 121.5338 109.0012 111.6263 108.4762 112.9461 106.8698 107.7133 110.1019 109.2971 102.1089 112.1647 112.7655 109.915 106.0884 110.4994 107.9376 111.076 110.5487 110.5538 104.6963 109.0951 111.6207 110.9695 110.7172 109.6553 110.6343 109.3556 101.28 111.9927 113.0976 109.9445 120.5147 124.1318 115.3305 105.9925 110.0061 109.6587 111.9435 111.7937 107.4511 106.1439 110.3503 109.3953 111.936 111.6253 107.3974 112.6237 109.9131 111.8022 107.1628 108.0151 107.0636 112.2707 112.4595 110.768 107.2647 106.7931 106.9589 112.2537 112.4356 110.5947 107.4207 106.7037 107.1194 121.2168 110.9819 127.7995 118.1115 121.5234 120.365 119.6395 119.5995 120.761 119.6204 119.7097 120.6699 120.0156 119.92 120.0645 120.0535 119.9006 120.0458 120.306 119.836 119.858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 12 16 16 16 12 12 12 34 34 34 35 35 35 20 20 20 13 13 14 14 14 31 31 31 9 9 31 31 8 8 8 12 12 12 27 27 27 8 8 8 10 10 10 27 27 27 3 3 3 9 9 9 28 28 28 4 4 4 10 10 10 29 29 29 6 6 6 8 8 8 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 39 5 5 7 7 20 20 23 23 20 20 22 22 21 21 49 49 21 21 50 50 22 22 51 51 23 23 52 52 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 12 15 15 15 12 12 12 16 16 16 10 10 10 11 11 11 13 13 13 20 20 9 9 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 9 30 18 36 37 1 9 30 19 38 39 9 11 28 10 13 29 11 32 33 7 21 10 12 27 10 12 27 6 17 6 17 3 11 28 3 11 28 3 11 28 1 2 30 1 2 30 1 2 30 4 13 29 4 13 29 4 13 29 5 32 33 5 32 33 5 32 33 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 22 23 22 23 24 49 24 49 25 50 25 50 26 51 26 51 26 52 26 52 25 53 25 53 24 53 24 53 -73.9563 167.2071 45.8686 -176.4289 -55.2273 62.7403 177.4539 -64.9841 57.0262 -167.8982 -46.4208 71.5274 43.3643 -80.264 163.3616 -168.9402 -48.4496 72.548 -72.523 51.2849 167.3079 4.7359 -175.7125 -123.2412 111.3028 -7.2228 68.8575 -56.5984 -175.124 6.3059 -175.3677 173.6689 -8.0047 60.8302 -177.2267 -52.488 -174.4843 -52.5413 72.1974 -56.2134 65.7296 -169.5317 67.7546 -47.0917 -169.7191 -55.4879 -170.3343 67.0383 -173.2655 71.8882 -50.7392 91.1784 -28.9376 -152.0504 -31.2227 -151.3388 85.5485 -157.5218 82.3621 -40.7506 101.7349 -20.543 -145.446 -140.8037 96.9184 -27.9846 -17.694 -139.9718 95.1252 122.712 3.3067 -115.4468 -55.5461 -174.9514 66.2951 -60.4811 60.6052 -179.7695 179.5746 -59.3391 60.2862 58.9579 -179.9558 -60.3305 -59.9104 61.3495 -178.9566 179.6342 -59.106 60.5879 59.21 -179.5301 -59.8362 -179.6458 0.469 -0.1311 179.9837 -179.942 -0.0103 -0.0553 179.8763 179.9617 -0.0123 0.0791 -179.895 0.0091 179.961 -179.9218 0.0302 -0.0565 -179.9957 179.9173 -0.0219 0.0132 179.9778 -179.9386 0.0259 0.0107 -179.9539 179.9498 -0.0148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 318 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 53 53 53 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= 23871 NPrTT= 117995 LenC2= 18891 LenP2D= 54978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 9.74D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00114 0.00204 0.00233 0.00344 0.00387 0.00596 0.00602 0.00673 0.00775 0.00866 0.00960 0.01029 0.01093 0.01197 0.01601 0.01652 0.01736 0.02037 0.02079 0.02088 0.02095 0.02105 0.02108 0.02118 0.02122 0.03061 0.04019 0.04185 0.04365 0.04613 0.04819 0.05027 0.05108 0.05177 0.05324 0.05357 0.05401 0.05590 0.05608 0.05618 0.05673 0.05794 0.05795 0.05881 0.06074 0.06231 0.06874 0.07010 0.07481 0.07637 0.07822 0.08295 0.09189 0.11141 0.11216 0.11898 0.13561 0.13622 0.14554 0.15099 0.15652 0.15802 0.15933 0.15984 0.15994 0.15999 0.16000 0.16001 0.16002 0.16003 0.16006 0.16014 0.16090 0.16215 0.16233 0.17739 0.18393 0.18995 0.19196 0.19626 0.19997 0.20531 0.21060 0.21547 0.21896 0.22000 0.22016 0.22340 0.23272 0.23555 0.23835 0.24093 0.24428 0.24889 0.24990 0.25060 0.25595 0.25997 0.26866 0.28308 0.28779 0.29376 0.29880 0.30442 0.31116 0.31292 0.31443 0.31719 0.31933 0.32240 0.32348 0.32662 0.32756 0.32924 0.33170 0.33212 0.33226 0.33456 0.33703 0.33745 0.33755 0.33760 0.33792 0.33802 0.33862 0.33970 0.34386 0.34428 0.34734 0.34858 0.34874 0.34926 0.35429 0.36170 0.40273 0.41389 0.41748 0.41842 0.43792 0.45104 0.45366 0.45478 0.45830 0.46352 0.47313 0.47768 0.50653 0.56388 0.76400 0.85864 0.94588 1.24930 RFO step: Lambda=-7.44371358D-08. 1 2 3 0.00164611 0.00000131 0.00000000 0.00000080 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 3.56220 3.59749 3.62046 3.61171 2.74764 1.92769 2.77598 1.89826 2.84833 2.61301 2.42363 2.39483 2.81324 2.58924 1.94599 2.96220 2.91975 2.09519 2.92729 2.10412 2.91087 2.10200 2.07866 2.08328 2.07593 2.87889 2.89927 2.08601 2.08450 2.90083 2.08511 2.08392 2.08394 2.08494 2.08556 2.08658 2.08784 2.08946 2.08803 2.08616 2.09011 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-0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.007319 0.001646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.501608e-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 R53 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 25 26 12 15 12 16 10 34 11 35 13 20 14 20 9 14 31 10 12 27 11 28 13 29 30 32 33 17 18 36 37 19 38 39 40 41 42 43 44 45 46 47 48 21 22 23 24 49 25 50 26 51 26 52 53 1.885 1.9037 1.9159 1.9112 1.454 1.0201 1.469 1.0045 1.5073 1.3827 1.2825 1.2673 1.4887 1.3702 1.0298 1.5675 1.5451 1.1087 1.5491 1.1135 1.5404 1.1123 1.1 1.1024 1.0985 1.5234 1.5342 1.1039 1.1031 1.5351 1.1034 1.1028 1.1028 1.1033 1.1036 1.1042 1.1048 1.1057 1.1049 1.1039 1.106 1.4875 1.4198 1.4198 1.4094 1.0948 1.4104 1.0935 1.4158 1.0952 1.4156 1.0952 1.0958 -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 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 12 12 10 11 13 9 9 14 8 8 8 10 10 12 3 3 3 9 9 11 4 4 4 10 10 13 1 1 1 2 2 9 5 5 5 11 11 32 6 6 8 1 1 1 18 18 36 2 2 2 19 19 38 14 14 14 40 40 41 15 15 15 43 43 44 16 16 16 46 46 47 5 5 7 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 4 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 16 34 35 20 14 31 31 10 12 27 12 27 27 9 11 28 11 28 28 10 13 29 13 29 29 2 9 30 9 30 30 11 32 33 32 33 33 8 17 17 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 7 21 21 22 23 23 24 49 49 25 50 50 26 51 51 26 52 52 25 53 53 97.9668 99.4505 106.7473 107.6157 118.3241 129.354 112.2289 117.3594 114.2616 107.1665 109.937 113.2718 104.562 107.4312 111.3095 106.3907 111.2794 111.6977 108.1652 107.9731 108.9577 112.4653 109.8528 108.4989 108.3186 108.6543 107.6504 111.56 109.7766 112.5306 106.9351 108.2723 113.3898 109.2483 102.6067 110.4178 111.2399 109.6532 124.3113 119.901 115.7862 109.3876 107.6262 106.6228 111.7458 111.862 109.3789 109.515 106.6116 108.1844 111.9267 111.5306 108.8861 113.4398 108.9726 108.9593 108.9677 109.1326 107.1811 111.1416 111.5577 109.87 108.2443 108.0514 107.8488 111.5097 111.152 109.8777 108.1515 107.7991 108.2281 122.9707 113.1009 123.9275 118.174 121.7699 120.0556 119.9461 118.6692 121.3845 119.7345 119.253 121.0124 119.9933 119.9328 120.0739 120.1633 119.8583 119.9783 120.1071 119.956 119.9369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 12 12 12 16 16 16 12 12 12 34 34 34 35 35 35 20 20 20 13 13 14 14 14 31 31 31 9 9 31 31 8 8 8 12 12 12 27 27 27 8 8 8 10 10 10 27 27 27 3 3 3 9 9 9 28 28 28 4 4 4 10 10 10 29 29 29 6 6 6 8 8 8 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 39 5 5 7 7 20 20 23 23 20 20 22 22 21 21 49 49 21 21 50 50 22 22 51 51 23 23 52 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 12 15 15 15 12 12 12 16 16 16 10 10 10 11 11 11 13 13 13 20 20 9 9 9 9 9 9 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 9 30 18 36 37 1 9 30 19 38 39 9 11 28 10 13 29 11 32 33 7 21 10 12 27 10 12 27 6 17 6 17 3 11 28 3 11 28 3 11 28 1 2 30 1 2 30 1 2 30 4 13 29 4 13 29 4 13 29 5 32 33 5 32 33 5 32 33 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 22 23 22 23 24 49 24 49 25 50 25 50 26 51 26 51 26 52 26 52 25 53 25 53 24 53 24 -76.7775 159.2994 39.2782 172.0909 -66.3136 50.9573 168.7157 -67.9522 50.8079 -158.8268 -37.5503 79.4207 -57.7433 -179.64 62.99 -152.4076 -32.0713 89.0798 -73.4532 50.1635 166.4677 8.6656 -171.6789 -43.5736 -169.9299 73.6105 148.6833 22.3271 -94.1325 6.1735 -174.2749 173.3899 -7.0585 76.501 -164.7349 -46.0445 -160.3883 -41.6242 77.0662 -43.7319 75.0322 -166.2775 65.0065 -56.1161 -174.0904 -61.9357 176.9418 58.9675 -176.8907 61.9868 -55.9875 82.0015 -40.749 -158.5279 -39.6483 -162.3988 79.8223 -158.4529 78.7966 -38.9823 86.0993 -36.8751 -158.8612 -153.3 83.7256 -38.2605 -35.7351 -158.7096 79.3044 179.2083 57.6291 -59.0109 -0.3644 -121.9437 121.4163 -61.0199 59.8897 179.441 179.904 -59.1865 60.3648 56.8823 177.7918 -62.6569 -59.8483 60.9171 -179.3118 -177.8582 -57.0927 62.6784 59.8714 -179.3631 -59.592 -178.3499 1.9019 1.3018 -178.4464 -179.7454 0.0715 0.0073 179.8242 179.8099 -0.086 0.0663 -179.8296 -0.0564 179.8875 -179.8682 0.0757 -0.0908 -179.9659 179.8032 -0.0719 0.032 179.9585 -179.9118 0.0147 0.0421 -179.8844 179.917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.3262999999997 AuxInfo=1/0/N:18,19,17,15,16,26,24,25,22,23,13,14,21,11,9,10,20,12,8,6,4,3,7,5,1,2/E:(1,2)(4,5)(7,8)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.3,20.1,23.1/rA:53SSOOOO1O1NCCCCCC3CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s4s10;s1s2s9;s5s11;s6s8;s1;s2;s14;s15;s16;s5s7;s20;s21;s21;s22;s23;s24s25;s9;s10;s11;s12;s8;s13;s13;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2905852 0.0782215 0.0727317 -18.75093 -18.72670 -14.00939 -10.04193 -9.99338 -9.95762 -9.95597 -9.95539 -9.94369 -9.94125 -9.93530 -9.92549 -9.92434 -9.92366 -9.92194 -9.92189 -9.92166 -9.89889 -9.89178 -9.89091 -9.87735 -7.67800 -7.65966 -5.70137 -5.69595 -5.68668 -5.68332 -5.67764 -5.66811 -1.04384 -0.96433 -0.96062 -0.94912 -0.92835 -0.83895 -0.80608 -0.76916 -0.72733 -0.72535 -0.70878 -0.69930 -0.69165 -0.67315 -0.65588 -0.62688 -0.61341 -0.58383 -0.56745 -0.56097 -0.55091 -0.53153 -0.52640 -0.51773 -0.50272 -0.49729 -0.48292 -0.45485 -0.45169 -0.44159 -0.43146 -0.42859 -0.42251 -0.41811 -0.41316 -0.41185 -0.41042 -0.40109 -0.39696 -0.39394 -0.39199 -0.38876 -0.38603 -0.37401 -0.36064 -0.35184 -0.34808 -0.34392 -0.33960 -0.33580 -0.33311 -0.33052 -0.32469 -0.32054 -0.31656 -0.31380 -0.31154 -0.30293 -0.29452 -0.29193 -0.28745 -0.26869 -0.26543 -0.25790 -0.25044 -0.24887 -0.24754 -0.22377 -0.21947 -0.20882 -0.20169 -0.18887 -0.17233 -0.09492 -0.05311 -0.01048 -0.00270 0.01166 0.02918 0.03525 0.04700 0.05944 0.06731 0.07627 0.08432 0.09213 0.09436 0.09730 0.09891 0.10978 0.11212 0.11679 0.12022 0.12535 0.12935 0.13079 0.13508 0.14192 0.14471 0.14727 0.15334 0.15628 0.16245 0.16375 0.16743 0.17329 0.17642 0.17991 0.18206 0.18471 0.18765 0.19249 0.19586 0.19725 0.20129 0.20423 0.20728 0.21070 0.21295 0.21627 0.22281 0.23699 0.24620 0.24841 0.25319 0.25831 0.26305 0.26736 0.27107 0.27356 0.27771 0.28045 0.28428 0.28506 0.29098 0.29431 0.29886 0.30077 0.30927 0.31582 0.31803 0.32145 0.32692 0.32914 0.33115 0.34089 0.34603 0.34835 0.35859 0.36023 0.36969 0.37470 0.37594 0.38294 0.39295 0.39605 0.40211 0.40918 0.41582 0.41962 0.42503 0.43717 0.44627 0.44939 0.45626 0.46496 0.46670 0.46925 0.47741 0.48841 0.49843 0.51007 0.51924 0.52730 0.53624 0.54551 0.55631 0.56262 0.56977 0.58248 0.58860 0.59964 0.60822 0.61337 0.62831 0.63053 0.63926 0.64251 0.65365 0.66857 0.67689 0.69337 0.70458 0.71180 0.72758 0.74392 0.76003 0.76532 0.77279 0.79626 0.82171 0.83780 0.84293 0.85643 0.87006 0.87296 0.87823 0.88009 0.88771 0.89151 0.90683 0.91406 0.91697 0.92738 0.93123 0.93674 0.94361 0.95092 0.96965 0.97637 0.98519 0.99532 0.99803 1.03061 1.03701 1.04338 1.04707 1.05393 1.05994 1.06566 1.07933 1.08117 1.08408 1.08988 1.10598 1.10825 1.11785 1.12598 1.13200 1.14796 1.15740 1.16545 1.16851 1.18701 1.21365 1.24906 1.25606 1.26455 1.27566 1.28932 1.32919 1.33847 1.37497 1.39775 1.47889 1.49899 1.53567 1.66070 1.70380 1.73926 1.76326 1.83819 5.17190 5.18608 5.21710 5.23399 5.31801 5.36403 7.42727 7.51181 22.26859 22.42055 22.46536 22.47291 22.51164 22.54064 22.54108 22.55700 22.57816 22.60659 22.63289 22.63346 22.64438 22.65811 22.66452 22.67212 22.69653 22.77403 31.52013 41.50848 41.53410 41.54150 41.56289 41.57589 191.67123 191.77349 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 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9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 4.2438 -2.8024 -0.4146 5.1024 -150.7048 -171.0869 -163.6821 -1.4060 6.2851 -0.6045 11.1198 -9.2623 -1.8575 -1.4060 6.2851 -0.6045 375.6670 107.6867 2.8733 90.0080 -18.5267 -21.4558 59.8323 36.9435 -0.6820 -1.5586 -13889.7382 -2902.5335 -1925.2637 -413.4047 -61.0696 126.0285 147.3271 -340.8506 176.9520 -3321.4791 -2560.2776 -873.5002 -0.0837 -143.8808 -51.0682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.3262999999997 AuxInfo=1/0/N:18,19,17,15,16,26,24,25,22,23,13,14,21,11,9,10,20,12,8,6,4,3,7,5,1,2/E:(1,2)(4,5)(7,8)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.3,20.1,23.1/rA:53SSOOOO1O1NCCCCCC3CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s4s10;s1s2s9;s5s11;s6s8;s1;s2;s14;s15;s16;s5s7;s20;s21;s21;s22;s23;s24s25;s9;s10;s11;s12;s8;s13;s13;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2428916 0.0789048 0.0730417 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= 304 306 306 306 307 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23871 NPrTT= 117995 LenC2= 18806 LenP2D= 54378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.05D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 304 304 305 306 306 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1926.93675429780 -1926.41100724720 0.525747050603 -1927.01331429619 -0.602307048996 -1924.68017826575 2.333136030449 -1927.38797138037 -2.707793114626 -1927.40856718234 -0.020595801971 -1927.49809710935 -0.089529927011 -1927.50107414965 -0.002977040300 -1927.50177657671 -0.000702427054 -1927.50191948996 -0.000142913250 -1927.50192513134 -0.000005641388 -1927.50228339381 -0.000358262460 -1927.50228867990 -0.000005286097 -1927.50228713888 0.000001541019 -1927.50228933333 -0.000002194450 -1927.50228940313 -0.000000069797 -1927.50228940681 -0.000000003678 -1927.50228940703 -0.000000000220 -1927.50228940709 -0.000000000066 -1927.50228940702 0.000000000075 -1927.50228941 20 1.921271762476e+03 -1.010076058471e+04 3.469653158525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66962872e+00 -1.10254288e+00 -1.63133345e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 8 8 8 8 8 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 1 1 1 0.011131952 -0.005691125 -0.032172937 -0.021197661 -0.023431995 0.003367360 -0.003506337 0.025381205 -0.015052813 -0.006123935 0.012053003 0.027759073 0.017734993 -0.005813505 -0.011604302 -0.004150657 0.048512607 0.048133797 -0.031604111 0.017607746 0.061503977 0.002128233 0.009189330 0.009541814 0.002003200 0.015600845 -0.005312712 0.006446334 -0.012156372 0.000631243 -0.001870628 -0.008848975 -0.002702185 0.011324267 0.011485905 0.017102547 -0.000384170 -0.000057864 -0.019108850 0.016578012 -0.043976282 -0.042316033 -0.003362544 -0.007243215 0.018127008 0.002303027 0.023068229 0.004606262 -0.015262218 0.003024043 -0.006627873 0.005041051 -0.014984007 -0.003115581 -0.010719238 0.002330979 0.011761725 0.027440453 -0.015858944 -0.049054259 -0.006999824 0.003731004 0.005926322 -0.003644935 0.002143729 0.009361876 -0.003684550 0.000894811 -0.012507676 0.004029669 -0.001111826 0.009957860 0.003319837 -0.002120796 -0.008982860 0.011235715 -0.004947914 0.000465101 -0.000443210 -0.015073735 -0.014703801 -0.001838222 -0.001274140 0.010524808 0.000745713 0.002751888 -0.007850726 -0.005996216 0.000309838 -0.009287389 -0.002557310 -0.002588716 -0.004045834 -0.003732087 0.000015326 0.000174169 -0.005689420 0.001164640 0.006888998 -0.002311017 0.001880250 0.003547226 -0.000377680 -0.001079028 -0.005688909 0.000909318 0.000893017 -0.001399316 0.001747935 0.001138752 -0.002430352 0.000797540 -0.002536106 0.001176129 0.000447901 -0.005849891 0.003638541 0.003772692 -0.001036408 -0.003799678 0.001806923 0.000309980 0.001786008 0.000120520 -0.004873480 0.000617877 -0.003694876 0.000638489 -0.001630029 0.003263497 0.002625629 -0.001489773 0.000667677 -0.003088708 0.003172922 -0.002249901 -0.000489317 -0.004142113 0.002156370 -0.004077728 0.001397709 -0.000913601 0.003610457 0.002672732 -0.001409987 0.000607984 0.000132162 -0.000317700 0.000238467 0.000921311 0.001882006 -0.000609088 0.003301373 0.001758995 -0.000996516 -0.003277700 0.003248199 -0.001392470 0.000105770 0.061503977 0.013051993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1927.54347932604 -1927.54348941687 -0.000010090835 -1927.54348922758 0.000000189291 -1927.54348946998 -0.000000242399 -1927.54348948741 -0.000000017433 -1927.54348949070 -0.000000003285 -1927.54348949087 -0.000000000178 -1927.54348949095 -0.000000000077 -1927.54348949090 0.000000000055 -1927.54348949 9 1.919883027159e+03 -9.997498360862e+03 3.418705102532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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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0.591649 0.594526 0.602274 0.610694 0.616508 0.640115 0.643626 0.652436 0.658840 0.670070 0.678826 0.690678 0.694636 0.720385 0.733298 0.744301 0.759668 0.786209 0.787849 0.796819 0.823324 0.830003 0.836140 0.853912 0.855811 0.873065 0.876832 0.887913 0.893225 0.896702 0.901364 0.906154 0.919559 0.925807 0.935929 0.957136 0.963702 0.982913 1.005165 1.007431 1.015550 1.021894 1.032840 1.036793 1.053311 1.059546 1.061456 1.069160 1.071585 1.076028 1.089207 1.092340 1.111856 1.113700 1.120114 1.122777 1.132572 1.141212 1.153554 1.163085 1.166082 1.182945 1.210358 1.236191 1.239932 1.241935 1.257160 1.267981 1.274764 1.300925 1.330781 1.370985 1.377805 1.407241 1.472911 1.541008 1.646972 1.658828 1.733707 1.801566 1.812242 5.151513 5.161520 5.183920 5.205934 5.282865 5.305944 7.400808 7.477070 22.266505 22.387220 22.465235 22.472973 22.509789 22.516144 22.537673 22.555538 22.574813 22.599149 22.612123 22.623719 22.629257 22.649480 22.652405 22.664728 22.675611 22.756295 31.490217 41.501473 41.537852 41.546112 41.564515 41.590597 191.636089 191.724767 121.096248 121.096155 29.115510 29.116998 29.117515 29.117905 29.117415 22.045093 15.956339 15.959138 15.957559 15.957490 15.958115 15.958724 15.959133 15.953508 15.956209 15.958160 15.958307 15.954469 15.954572 15.955821 15.955868 15.955122 15.957448 15.957392 18.392978 18.393130 17.453098 17.453376 17.460346 17.460667 17.473178 17.472702 2.473531 2.418885 2.810607 2.419812 2.574059 2.065135 1.513438 1.716471 1.579382 1.683734 1.572865 1.625370 1.663479 1.517390 1.678620 1.919118 1.765659 1.638364 1.494659 1.501732 1.657746 1.610303 1.681369 1.538960 1.598982 1.365254 1.376168 1.597463 1.479341 1.572186 1.515463 1.642444 1.250314 1.112496 1.091491 1.262604 1.718237 1.152994 1.200263 1.300417 1.342900 1.365847 1.252420 1.599029 1.251253 1.294972 1.370797 1.694408 1.460130 1.393617 1.417075 1.339779 1.455821 1.372860 1.558277 1.105905 1.310506 2.017682 1.682363 2.010478 1.842706 1.982550 1.966168 2.187739 1.318452 1.191243 2.395600 2.058699 2.146954 2.330297 2.039174 2.103718 2.119603 1.818992 1.393609 2.057123 2.049173 1.884895 1.905815 2.231663 2.149478 2.293090 1.450960 1.457906 1.551202 1.271573 1.332568 1.692673 1.334856 1.430809 1.232610 1.246236 1.166121 1.612119 1.331727 1.545827 1.636506 1.399410 1.340471 1.424312 1.358374 1.543241 1.512400 1.291573 1.226650 1.078959 1.287378 1.495269 1.021456 1.384029 1.257760 1.286302 1.384520 1.547403 1.512960 1.215042 1.247300 1.412973 1.736392 1.859221 1.682786 1.717019 1.680789 1.659085 1.471805 1.488877 1.572552 1.514102 1.510176 1.474172 1.278440 1.650694 1.590992 1.523591 1.486544 1.648833 1.529149 1.592382 1.455503 1.695025 1.503598 1.565220 1.330421 1.724093 1.695964 1.788862 1.723716 1.763404 1.675665 1.615499 1.928067 2.080076 1.556901 1.980730 1.899369 2.607558 2.150826 2.103799 1.845496 1.988272 2.145241 2.335319 2.434254 2.231702 2.165504 2.342497 2.384892 1.861775 2.032086 1.861708 2.451890 2.530827 2.319808 2.361545 2.205149 2.626582 2.106023 2.151478 2.359671 2.231626 2.195649 2.398460 2.292422 2.317281 3.246966 2.313770 2.117946 2.352898 2.276976 2.425425 2.585609 2.283061 2.587487 2.788003 2.531317 2.399882 2.517485 2.463970 2.617961 2.606589 2.663314 2.728221 2.922475 2.764540 2.774185 2.729871 2.773349 2.945188 2.878416 2.913210 2.892181 2.988230 3.055553 2.888486 2.936258 2.910634 2.869049 2.983329 2.933818 2.999465 3.008550 2.841802 2.954911 3.067424 2.863443 2.933108 2.550385 2.598406 2.653132 2.599978 2.724962 2.653122 2.964910 2.751199 2.806177 2.881865 2.788643 2.808665 2.769764 2.803247 2.745530 2.893622 2.766992 2.890447 2.843963 2.765347 2.864193 2.738462 2.782433 2.719164 2.935693 3.018653 3.211827 3.389912 3.484129 2.928312 3.412485 4.991056 4.989478 5.218893 5.054493 5.158413 13.876297 13.887751 13.846755 13.843211 13.885308 13.865261 29.712773 29.747179 57.409426 57.407000 57.407995 57.414093 57.408534 57.407384 57.405786 57.408402 57.401551 57.397883 57.388143 57.380225 57.380466 57.388062 57.390544 57.395504 57.375763 57.380822 80.072794 105.849268 105.846676 105.840878 105.844014 105.847444 495.171222 495.268024 1.919883027159D+03 PT37287.900S 2018-02-12T23:01:39.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74101 1.22741 0.97694 1.00889 1.06156 0.86526 1.81061 1.79055 1.79635 0.20928 0.21199 0.21161 0.85241 0.60145 0.66938 0.87825 0.33124 0.53687 0.74104 1.22736 0.97768 1.00796 1.06632 0.83350 1.79431 1.80022 1.80232 0.21197 0.21089 0.21052 0.64278 0.72027 0.74806 0.43310 0.65252 0.64029 1.13227 0.85952 0.94156 0.89954 1.31244 0.98001 1.17600 0.49309 0.21407 0.41138 1.13224 0.85958 0.93294 0.91490 1.16067 1.31134 1.00131 0.41318 0.50612 0.25352 1.13231 0.85934 0.94477 0.88647 1.10127 1.21386 1.13425 0.29258 0.42259 0.27432 1.13241 0.85929 0.96524 0.84933 1.25801 1.08497 1.07825 0.43570 0.31859 0.28976 1.13239 0.85930 0.96353 0.84668 1.19382 1.06639 1.16819 0.35760 0.37266 0.30431 1.15917 0.83113 0.82096 0.72254 1.00120 1.05941 1.04830 0.17761 0.23784 0.27006 1.17435 0.81399 0.72243 0.59426 0.81230 0.91689 0.85834 0.00479 0.16958 0.01791 1.17444 0.81394 0.73993 0.57338 0.88170 0.75742 0.90784 0.03223 0.03284 0.23113 1.17441 0.81403 0.74444 0.54400 0.88859 0.91931 0.75431 0.05944 0.16277 -0.00382 1.17433 0.81395 0.69217 0.94717 0.87774 0.85111 0.90024 0.31259 0.12868 0.27563 1.17442 0.81401 0.74962 0.63987 0.71792 0.88677 0.98699 0.04180 0.11188 0.26707 1.17453 0.81415 0.79855 0.21015 0.85902 0.79826 0.83859 0.07868 0.10210 0.06010 1.17428 0.81425 0.72251 0.73789 0.94956 0.83391 0.88335 0.26189 0.07934 0.11908 1.17425 0.81424 0.71645 0.76523 0.90939 0.88654 0.88102 0.14318 0.16939 0.16839 1.17415 0.81429 0.72498 0.71429 0.90298 0.94360 0.91107 0.19018 0.24484 0.19254 1.17420 0.81438 0.72356 0.67813 0.92881 0.88864 0.90950 0.20447 0.15653 0.19390 1.17420 0.81436 0.72367 0.67767 0.88733 0.92613 0.91137 0.14245 0.22120 0.19561 1.17453 0.81381 0.80888 0.19090 0.90805 0.77179 0.81085 0.04492 0.14186 0.10127 1.17430 0.81387 0.75380 0.45703 0.87430 0.81982 0.94034 -0.01454 0.18563 -0.21154 1.17438 0.81400 0.75542 0.54918 0.90454 0.77004 0.94379 0.09135 0.19882 0.15132 1.17438 0.81397 0.75581 0.55751 0.90411 0.76644 0.94689 0.06506 0.18459 0.16643 1.17438 0.81413 0.75636 0.51106 0.89985 0.78313 0.94080 0.04351 0.19611 0.10254 1.17438 0.81412 0.75620 0.50901 0.89963 0.78430 0.93958 0.04201 0.20750 0.09361 1.17442 0.81412 0.76052 0.51385 0.91631 0.77231 0.92096 0.16629 0.21836 -0.03510 0.49016 0.18388 0.51159 0.23681 0.51135 0.25847 0.49687 0.11731 0.49628 0.20089 0.50887 0.25637 0.50717 0.22515 0.48518 0.16172 0.46324 0.15239 0.51041 0.23995 0.50651 0.21741 0.51121 0.23784 0.50260 0.18276 0.50795 0.25118 0.50504 0.24045 0.50665 0.24511 0.51042 0.25557 0.51102 0.25994 0.51145 0.26269 0.51145 0.26211 0.51174 0.26385 0.51186 0.26582 0.51200 0.21983 0.51136 0.21133 0.51776 0.24280 0.51776 0.24384 0.51759 0.24428 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S S O O O O O 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 H H H 0.218946 0.278908 -0.419859 -0.485799 -0.261760 -0.271528 -0.264860 -0.328213 -0.084840 -0.144858 -0.057479 -0.973594 -0.390356 0.265851 -0.576066 -0.628086 -0.812911 -0.672131 -0.674009 0.233138 0.206986 -0.352826 -0.335191 -0.221860 -0.220335 -0.222042 0.325965 0.251599 0.230182 0.385824 0.302824 0.234757 0.267678 0.353100 0.384365 0.249648 0.276086 0.250951 0.314640 0.240871 0.254511 0.248239 0.234012 0.229044 0.225863 0.226441 0.224414 0.222318 0.268170 0.277308 0.239436 0.238402 0.238125 0.00000 -18.73809 -18.71978 -14.03386 -10.04374 -10.01152 -9.95887 -9.95568 -9.95392 -9.95284 -9.95005 -9.93818 -9.92826 -9.92787 -9.92738 -9.92610 -9.92530 -9.92428 -9.92416 -9.90539 -9.89716 -9.89699 -7.68294 -7.68081 -5.70626 -5.70411 -5.70168 -5.69945 -5.69193 -5.69011 -1.01965 -0.95432 -0.94004 -0.91581 -0.89249 -0.85557 -0.79686 -0.75925 -0.72081 -0.71932 -0.71052 -0.69480 -0.69084 -0.67469 -0.65344 -0.63161 -0.61680 -0.58231 -0.56479 -0.56111 -0.54736 -0.53891 -0.53025 -0.51382 -0.50040 -0.49103 -0.47374 -0.45879 -0.44764 -0.43918 -0.43638 -0.42630 -0.41403 -0.41244 -0.41125 -0.40797 -0.40715 -0.39981 -0.39726 -0.39212 -0.39008 -0.38973 -0.38318 -0.36325 -0.36162 -0.35895 -0.34817 -0.34465 -0.34305 -0.33780 -0.33531 -0.33376 -0.33037 -0.32203 -0.32080 -0.31731 -0.31546 -0.30911 -0.30090 -0.29128 -0.28039 -0.27529 -0.27156 -0.25985 -0.24659 -0.24451 -0.23766 -0.22573 -0.21429 -0.20954 -0.20003 -0.19322 -0.19031 -0.09903 -0.05422 -0.03170 -0.01169 -0.00896 -0.00478 0.01315 0.03110 0.04068 0.06873 0.06973 0.08174 0.08815 0.09300 0.09377 0.10020 0.10370 0.10595 0.11234 0.11875 0.11989 0.12615 0.13466 0.13723 0.14358 0.14728 0.14988 0.15249 0.15386 0.15581 0.15835 0.16382 0.16673 0.16863 0.17042 0.17482 0.17597 0.18011 0.18395 0.19019 0.19035 0.19142 0.19766 0.20024 0.20139 0.20774 0.21264 0.22465 0.23213 0.24566 0.24756 0.25056 0.25533 0.26135 0.26166 0.26667 0.27114 0.27229 0.27479 0.27814 0.27902 0.28014 0.28495 0.28858 0.29218 0.29738 0.30267 0.31415 0.31497 0.31897 0.32426 0.32797 0.33378 0.33812 0.35010 0.35400 0.35733 0.36361 0.37061 0.37735 0.37991 0.38369 0.38815 0.39426 0.39537 0.40059 0.40717 0.41868 0.42155 0.42803 0.43910 0.44504 0.45327 0.46116 0.46603 0.47020 0.47610 0.48609 0.48985 0.50002 0.51258 0.52302 0.53090 0.53206 0.55184 0.56752 0.57556 0.58249 0.59165 0.59453 0.60227 0.61069 0.61651 0.64012 0.64363 0.65244 0.65884 0.67007 0.67883 0.69068 0.69464 0.72039 0.73330 0.74430 0.75967 0.78621 0.78785 0.79682 0.82332 0.83000 0.83614 0.85391 0.85581 0.87307 0.87683 0.88791 0.89322 0.89670 0.90136 0.90615 0.91956 0.92581 0.93593 0.95714 0.96370 0.98291 1.00517 1.00743 1.01555 1.02189 1.03284 1.03679 1.05331 1.05955 1.06146 1.06916 1.07159 1.07603 1.08921 1.09234 1.11186 1.11370 1.12011 1.12278 1.13257 1.14121 1.15355 1.16308 1.16608 1.18295 1.21036 1.23619 1.23993 1.24194 1.25716 1.26798 1.27476 1.30092 1.33078 1.37098 1.37781 1.40724 1.47291 1.54101 1.64697 1.65883 1.73371 1.80157 1.81224 5.15151 5.16152 5.18392 5.20593 5.28286 5.30594 7.40081 7.47707 22.26650 22.38722 22.46524 22.47297 22.50979 22.51614 22.53767 22.55554 22.57481 22.59915 22.61212 22.62372 22.62926 22.64948 22.65241 22.66473 22.67561 22.75630 31.49022 41.50147 41.53785 41.54611 41.56451 41.59060 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0.51234 0.23180 0.51027 0.26560 0.50367 0.24023 0.50368 0.24334 0.50834 0.25923 0.50900 0.26465 0.50836 0.26845 0.50911 0.26701 0.50857 0.26157 0.50804 0.26869 0.51033 0.21780 0.51150 0.21627 0.51499 0.24920 0.51501 0.25064 0.51510 0.25004 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S S O O O O O 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 H H H 0.201286 0.180414 -0.478826 -0.500407 -0.268300 -0.336807 -0.312123 -0.359402 0.014806 -0.091737 -0.043309 -0.948976 -0.399113 0.286312 -0.563498 -0.573571 -0.771900 -0.658265 -0.652051 0.252548 0.206929 -0.337340 -0.334894 -0.218848 -0.215803 -0.219441 0.307436 0.215710 0.219226 0.401920 0.315576 0.268850 0.254960 0.375616 0.384991 0.253765 0.272361 0.274742 0.255859 0.224127 0.256106 0.252982 0.232430 0.226355 0.223183 0.223882 0.229855 0.223273 0.271873 0.272228 0.235801 0.234351 0.234862 0.00000 6.08095329e-01 -1.63405832e+00 4.93934827e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5456 -4.1534 1.2555 4.6060 -131.4520 -179.6809 -165.0598 -4.5073 -2.0542 3.4866 27.2789 -20.9501 -6.3289 -4.5073 -2.0542 3.4866 300.4589 64.8880 44.7252 90.0271 23.8282 18.4650 69.6697 25.3376 27.0248 -18.1585 -12706.6017 -3145.6500 -2746.4080 -691.7519 -417.2416 41.2920 366.6095 -743.0009 300.6941 -3195.1650 -2577.1246 -1099.5428 75.0896 -340.6727 -31.1136 0 -1927.5434895 3.2E-9 1.66E-5 20.2812176,-15.5758542,-4.7053634,-3.3510879,-1.527229,2.5922332 C01 [X(C18H27N1O5S2)] 0.6080953 -1.6340583 0.4939348 @ -0.000012058 0.000033324 0.000047849 -0.000046560 -0.000012122 0.000036541 -0.000006366 0.000026426 -0.000006145 0.000045844 -0.000044859 0.000017863 -0.000000108 -0.000036367 -0.000009247 -0.000007709 0.000005820 0.000000990 -0.000015962 -0.000012097 0.000012100 0.000017962 -0.000048979 0.000025761 -0.000019871 -0.000016444 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-0.000003016 -0.000002767 -0.000004739 0.000001410 -0.000000359 0.000000598 -0.000002114 0.000002335 -0.000000017 -0.000004487 -0.000002675 -0.000006352 -0.000003269 0.000002955 -0.000002558 -0.000014322 0.000004894 0.000005559 -0.000003061 0.000004818 0.000000809 0.000001008 -0.000004518 -0.000001370 -0.000003557 -0.000001656 -0.000000593 0.000001798 0.000000990 0.000002030 -0.000000876 0.000003492 0.000001124 -0.000001847 -0.000001575 -0.000001470 -0.000002228 0.000008424 0.000000463 -0.000003045 -0.000002783 0.000000496 0.000001548 -0.000001269 0.000002482 -0.000001165 -0.000003684 -0.000001347 -0.000000017 -0.000003146 0.000000453 -0.000000826 -0.000003503 374.3262999999997 AuxInfo=1/0/N:18,19,17,15,16,26,24,25,22,23,13,14,21,11,9,10,20,12,8,6,4,3,7,5,1,2/E:(1,2)(4,5)(7,8)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.3,20.1,23.1/rA:53SSOOOO1O1NCCCCCC3CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s4s10;s1s2s9;s5s11;s6s8;s1;s2;s14;s15;s16;s5s7;s20;s21;s21;s22;s23;s24s25;s9;s10;s11;s12;s8;s13;s13;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000255929 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C18H27NO5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.3262999999997 0 1 AuxInfo=1/0/N:18,19,17,15,16,26,24,25,22,23,13,14,21,11,9,10,20,12,8,6,4,3,7,5,1,2/E:(1,2)(4,5)(7,8)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.3,20.1,23.1/rA:53SSOOOO1O1NCCCCCC3CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s4s10;s1s2s9;s5s11;s6s8;s1;s2;s14;s15;s16;s5s7;s20;s21;s21;s22;s23;s24s25;s9;s10;s11;s12;s8;s13;s13;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25118.inp" -scrdir="/scratch/" chk=000255929-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 000255929 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 32 32 16 16 16 16 16 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 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000243 0.000061 0.086618 0.023680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.130880e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2731.3668384032 330 756 330 107 107 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 53 53 53 1.00e+00 60 F C18H27NO5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.3262999999997 AuxInfo=1/0/N:18,19,17,15,16,26,24,25,22,23,13,14,21,11,9,10,20,12,8,6,4,3,7,5,1,2/E:(1,2)(4,5)(7,8)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,17.3,20.1,23.1/rA:53SSOOOO1O1NCCCCCC3CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s3s9;s4s10;s1s2s9;s5s11;s6s8;s1;s2;s14;s15;s16;s5s7;s20;s21;s21;s22;s23;s24s25;s9;s10;s11;s12;s8;s13;s13;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2428916 0.0789048 0.0730417 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= 23871 NPrTT= 117995 LenC2= 18806 LenP2D= 54378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.05D-03 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 304 305 306 306 306 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1926.98756252945 -1926.55624132134 0.431321208102 -1927.25283842780 -0.696597106461 -1927.49555857260 -0.242720144794 -1927.49971223002 -0.004153657422 -1927.53895436679 -0.039242136767 -1927.54291195949 -0.003957592705 -1927.54318682958 -0.000274870087 -1927.54327366534 -0.000086835763 -1927.54328105515 -0.000007389812 -1927.54343197538 -0.000150920228 -1927.54343676851 -0.000004793130 -1927.54343489999 0.000001868523 -1927.54343745895 -0.000002558959 -1927.54343756215 -0.000000103200 -1927.54343756786 -0.000000005712 -1927.54343756822 -0.000000000362 -1927.54343756823 -0.000000000007 -1927.54343756832 -0.000000000093 -1927.54343757 19 1.919883210664e+03 -9.997498955744e+03 3.418705469109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523232 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= 660000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 4.16D+02 1.20D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 1.41D+02 2.42D+00. 159 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 3.90D-01 8.38D-02. 159 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 1.64D-04 7.46D-04. 106 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 1.69D-08 1.34D-05. 8 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 1.83D-12 1.05D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 9.86D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 753 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.161 -29.004 233.369 22.148 16.943 239.773 475.423 -43.605 405.676 41.437 52.869 464.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8674.700S 2018-02-12T23:38:03.000+01:00 -88.08210 -88.08008 -18.81625 -18.77480 -18.74228 -18.73810 -18.71979 -14.03386 -10.04374 -10.01150 -9.95886 -9.95569 -9.95392 -9.95284 -9.95005 -9.93818 -9.92826 -9.92787 -9.92739 -9.92609 -9.92530 -9.92428 -9.92416 -9.90539 -9.89716 -9.89700 -7.68292 -7.68082 -5.70624 -5.70411 -5.70166 -5.69945 -5.69191 -5.69012 -1.01965 -0.95431 -0.94005 -0.91581 -0.89249 -0.85556 -0.79686 -0.75925 -0.72081 -0.71932 -0.71052 -0.69480 -0.69084 -0.67469 -0.65344 -0.63161 -0.61680 -0.58231 -0.56479 -0.56110 -0.54736 -0.53891 -0.53025 -0.51382 -0.50040 -0.49103 -0.47374 -0.45879 -0.44764 -0.43917 -0.43638 -0.42630 -0.41403 -0.41244 -0.41125 -0.40797 -0.40715 -0.39981 -0.39726 -0.39212 -0.39008 -0.38973 -0.38318 -0.36325 -0.36162 -0.35895 -0.34817 -0.34465 -0.34305 -0.33780 -0.33531 -0.33376 -0.33037 -0.32202 -0.32079 -0.31731 -0.31546 -0.30911 -0.30090 -0.29128 -0.28039 -0.27529 -0.27156 -0.25985 -0.24659 -0.24451 -0.23766 -0.22573 -0.21430 -0.20953 -0.20003 -0.19322 -0.19030 -0.09903 -0.05422 -0.03169 -0.01168 -0.00896 -0.00478 0.01316 0.03110 0.04068 0.06873 0.06972 0.08174 0.08816 0.09301 0.09377 0.10019 0.10369 0.10595 0.11233 0.11876 0.11989 0.12616 0.13466 0.13722 0.14358 0.14728 0.14988 0.15249 0.15385 0.15581 0.15835 0.16382 0.16674 0.16864 0.17042 0.17483 0.17597 0.18010 0.18394 0.19019 0.19035 0.19142 0.19766 0.20024 0.20139 0.20774 0.21264 0.22464 0.23213 0.24566 0.24756 0.25059 0.25534 0.26136 0.26166 0.26666 0.27114 0.27229 0.27479 0.27813 0.27901 0.28014 0.28494 0.28858 0.29217 0.29738 0.30268 0.31414 0.31495 0.31895 0.32427 0.32797 0.33378 0.33812 0.35011 0.35401 0.35734 0.36362 0.37060 0.37736 0.37990 0.38368 0.38816 0.39426 0.39537 0.40060 0.40718 0.41865 0.42154 0.42804 0.43911 0.44505 0.45327 0.46116 0.46603 0.47021 0.47610 0.48609 0.48986 0.50001 0.51257 0.52301 0.53088 0.53206 0.55182 0.56750 0.57556 0.58248 0.59164 0.59452 0.60228 0.61069 0.61651 0.64010 0.64363 0.65242 0.65885 0.67007 0.67883 0.69067 0.69464 0.72038 0.73330 0.74431 0.75968 0.78622 0.78785 0.79681 0.82334 0.82999 0.83613 0.85392 0.85582 0.87305 0.87684 0.88791 0.89323 0.89670 0.90137 0.90617 0.91956 0.92581 0.93594 0.95713 0.96371 0.98291 1.00516 1.00743 1.01556 1.02190 1.03284 1.03679 1.05332 1.05955 1.06147 1.06916 1.07159 1.07603 1.08921 1.09235 1.11187 1.11371 1.12011 1.12278 1.13257 1.14121 1.15355 1.16309 1.16609 1.18294 1.21036 1.23621 1.23993 1.24193 1.25718 1.26798 1.27476 1.30093 1.33077 1.37098 1.37781 1.40725 1.47292 1.54101 1.64699 1.65882 1.73370 1.80155 1.81225 5.15151 5.16154 5.18394 5.20595 5.28287 5.30596 7.40083 7.47708 22.26651 22.38723 22.46523 22.47297 22.50979 22.51614 22.53768 22.55554 22.57482 22.59915 22.61212 22.62372 22.62926 22.64948 22.65241 22.66473 22.67561 22.75630 31.49022 41.50147 41.53786 41.54610 41.56451 41.59059 191.63610 191.72477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 S S O O O O O 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 H H H 0.201222 0.180413 -0.478796 -0.500379 -0.268232 -0.336842 -0.312082 -0.359518 0.014914 -0.091863 -0.043365 -0.948797 -0.399101 0.286498 -0.563524 -0.573645 -0.771871 -0.658266 -0.652051 0.252412 0.207015 -0.337346 -0.335009 -0.218862 -0.215788 -0.219431 0.307428 0.215724 0.219208 0.401852 0.315575 0.268870 0.254962 0.375606 0.385010 0.253758 0.272367 0.274771 0.255868 0.224114 0.256090 0.252951 0.232428 0.226351 0.223184 0.223888 0.229857 0.223275 0.271865 0.272287 0.235806 0.234346 0.234852 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 O N C C C C C C C C C C C C C C C C C C 0.201222 0.180413 -0.103190 -0.115369 -0.268232 -0.336842 -0.312082 -0.043943 0.322342 0.123862 0.175843 -0.546945 0.124730 0.286498 -0.037399 -0.043006 -0.038716 0.023698 0.024968 0.252412 0.207015 -0.065481 -0.062722 0.016944 0.018558 0.015421 0.00000 -6.68223592e-01 1.58611099e+00 -5.66632030e-01 3.20161196e+02 -2.90035565e+01 2.33369248e+02 2.21477723e+01 1.69429159e+01 2.39773201e+02 -7.4792 -6.1722 -4.6772 0.0004 0.0011 0.0019 11.2416 19.3786 22.1561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0579 19.3634 21.9944 30.8726 32.9635 34.3530 43.2501 59.4746 61.6538 62.8500 70.5150 74.3089 90.4707 99.5623 117.1724 124.2310 136.8796 147.7627 159.9923 170.2446 186.7703 202.5798 227.4120 239.2946 244.7384 248.4010 255.3972 287.1491 304.8723 313.3086 331.9299 341.0357 362.4804 403.4012 403.5697 439.3902 450.4889 473.5871 495.8437 501.5395 570.3565 595.2869 608.2752 613.5131 617.8927 629.3677 656.5183 660.2410 666.5132 687.4774 696.4392 703.5625 706.5643 740.6955 765.3648 779.1041 790.3478 797.6980 850.7048 866.1511 868.0960 882.2258 908.6317 938.6855 957.7361 960.6311 990.5841 992.3641 996.1722 998.1002 1010.2578 1010.8129 1020.7368 1023.2125 1033.5673 1035.8431 1047.9439 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