Gaussian 09 GINC-KIMIK2160 CBGUSER 000000699 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.25459999999975 0 1 AuxInfo=1/0/N:17,19,23,14,21,12,16,13,11,22,20,24,18,10,9,7,15,8,2,4,5,6,3,1/E:(21,22)/CRV:3.3,5.3,10.3,11.3,12.3,13.3,17.3,19.1,21.1,22.1/rA:46SO1OOO1O1CCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;s7;s7;s9;s8;s7;s10s11;s9;s2s8;s12s15;s8;s10;s14;s18s19;s18;s20;s21;s3s22s23;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3767.inp" -scrdir="/scratch/" chk=000000699.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000699 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 23 23 3 4 5 6 15 24 46 8 9 12 25 11 15 17 10 14 26 13 18 27 13 28 29 16 30 31 32 33 19 34 35 16 36 37 38 39 40 20 21 20 41 42 22 23 43 24 44 24 45 1.6445 1.6323 1.4514 1.4515 1.2251 1.3598 0.986 1.5518 1.5598 1.5416 1.0953 1.5308 1.5244 1.5402 1.5446 1.5367 1.099 1.5365 1.525 1.1006 1.522 1.0975 1.0973 1.5264 1.0933 1.0968 1.0949 1.0983 1.5249 1.0951 1.0987 1.5089 1.0933 1.0923 1.0956 1.095 1.0966 1.4114 1.4063 1.5083 1.0966 1.0973 1.4061 1.3963 1.0859 1.3918 1.0882 1.3887 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 3 3 3 4 4 5 1 1 8 8 8 9 9 12 7 7 7 11 11 15 7 7 7 10 10 14 9 9 9 13 13 18 8 8 8 13 13 28 7 7 7 16 16 30 10 10 10 11 11 32 9 9 9 19 19 34 2 2 8 12 12 12 15 15 36 8 8 8 38 38 39 10 10 20 14 14 14 20 20 41 18 18 19 18 18 23 20 20 24 21 21 24 3 3 22 1 1 1 1 1 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 6 5 6 6 24 46 9 12 25 12 25 25 11 15 17 15 17 17 10 14 26 14 26 26 13 18 27 18 27 27 13 28 29 28 29 29 16 30 31 30 31 31 11 32 33 32 33 33 19 34 35 34 35 35 8 16 16 15 36 37 36 37 37 38 39 40 39 40 40 20 21 21 20 41 42 41 42 42 19 22 22 23 43 43 24 44 44 24 45 45 22 23 23 103.8329 108.977 107.679 107.9093 107.3605 119.9246 118.9926 115.2832 114.9315 103.2471 109.0467 110.6245 109.4551 109.2992 114.7764 100.964 111.7655 113.2808 108.7619 106.9095 113.6807 112.9591 108.0695 108.6197 106.5612 106.5102 108.3196 112.891 107.2908 116.6864 106.3604 104.6437 113.6473 110.1995 109.4854 108.4882 108.7386 105.9869 105.2739 113.8684 109.9754 111.3905 109.7458 106.5957 112.3475 111.5529 108.9116 109.5805 108.9076 105.2638 112.3556 111.4651 108.5273 109.5574 108.8227 105.8674 124.6149 123.1632 112.2163 102.6528 111.6449 111.5718 109.1334 110.9895 110.5852 110.955 112.5938 110.7881 107.8581 107.853 106.5661 120.6976 120.9758 118.1835 113.7482 109.7412 108.3376 108.4491 109.4376 106.9084 122.3704 119.8756 117.7328 121.3197 121.083 117.5963 120.8409 119.7147 119.4432 120.0599 119.5022 120.4369 120.1537 120.1884 119.6569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 4 5 6 3 5 6 1 1 9 9 9 12 12 12 25 25 25 8 8 8 12 12 12 25 25 25 8 8 8 9 9 9 25 25 25 7 7 7 15 15 15 17 17 17 7 7 11 11 17 17 7 7 7 11 11 11 15 15 15 7 7 7 14 14 14 26 26 26 7 7 7 10 10 10 26 26 26 9 9 9 18 18 18 27 27 27 9 9 13 13 27 27 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 9 9 9 34 34 34 35 35 35 2 2 2 8 8 8 10 10 21 21 10 10 20 20 14 14 41 41 42 42 18 18 19 19 18 18 43 43 20 20 44 44 21 21 45 45 1 1 1 1 1 1 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 3 4 4 4 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 46 46 46 22 23 11 15 17 11 15 17 11 15 17 10 14 26 10 14 26 10 14 26 16 30 31 16 30 31 16 30 31 13 28 29 13 28 29 13 28 29 2 16 2 16 2 16 38 39 40 38 39 40 38 39 40 13 18 27 13 18 27 13 18 27 19 34 35 19 34 35 19 34 35 11 32 33 11 32 33 11 32 33 20 21 20 21 20 21 10 32 33 10 32 33 10 32 33 15 36 37 15 36 37 15 36 37 20 41 42 20 41 42 20 41 42 12 36 37 12 36 37 19 22 19 22 23 43 23 43 18 22 18 22 18 22 24 44 24 44 24 45 24 45 3 23 3 23 3 22 3 22 -174.8084 -60.0008 71.5503 -46.7081 -162.2729 67.1617 90.3484 -89.9933 36.304 -85.8922 160.7569 156.8675 34.6714 -78.6795 -86.9982 150.8057 37.4548 -43.6827 -168.0453 74.3828 -160.1035 75.534 -42.0379 79.4014 -44.9611 -162.533 -40.2259 -162.5201 77.9316 83.2315 -39.0627 -158.611 -156.1805 81.5252 -38.023 -42.0881 -164.0912 79.7106 73.1663 -48.8368 -165.0349 -168.1111 69.8858 -46.3124 162.4455 -18.3935 39.2113 -141.6277 -80.5754 98.5856 -61.5518 59.4483 178.6774 66.197 -172.8029 -53.5738 -171.1503 -50.1502 69.079 54.7403 -76.0526 169.1858 -178.5882 50.619 -64.1427 -64.1914 165.0158 50.2541 65.3043 -58.1069 -174.3142 -61.7819 174.8069 58.5996 -176.212 60.3768 -55.8305 -60.9493 175.5491 59.7939 67.7346 -55.7669 -171.5221 -176.0052 60.4933 -55.2619 -22.7502 161.6776 -149.1987 35.2292 93.5958 -81.9764 55.6241 -179.7791 -65.1214 178.5712 -56.832 57.8256 -66.5887 58.0081 172.6658 27.9418 -88.8337 146.8573 151.8216 35.046 -89.2629 -90.3701 152.8543 28.5453 42.5094 -79.1734 164.4367 166.9811 45.2983 -71.0916 -77.7012 160.616 44.2261 173.5568 -67.887 54.2342 -5.6184 112.9379 -124.941 3.0458 -178.672 178.7391 -2.9788 178.2919 -1.3425 2.6112 -177.0232 -12.7644 168.9185 109.6332 -68.684 -134.0804 47.6024 1.6277 -178.7702 179.9885 -0.4093 -0.8278 179.522 178.819 -0.8313 179.8674 0.2073 0.2642 -179.3959 179.7248 -0.6152 -0.6283 179.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93234 LenC2= 15873 LenP2D= 50086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00181 0.00236 0.00402 0.00519 0.00544 0.00600 0.00741 0.01049 0.01245 0.01362 0.01426 0.01568 0.01999 0.02048 0.02083 0.02099 0.02122 0.02167 0.02186 0.02201 0.02596 0.02912 0.03095 0.03540 0.03907 0.03957 0.04125 0.04236 0.04277 0.04430 0.04620 0.04820 0.04942 0.05010 0.05150 0.05237 0.05307 0.05341 0.05395 0.05632 0.05639 0.05828 0.05904 0.06670 0.07041 0.07076 0.07256 0.07810 0.07951 0.08226 0.08262 0.08374 0.08484 0.08687 0.08866 0.09656 0.09741 0.10790 0.11336 0.11579 0.12366 0.13583 0.14396 0.15339 0.15798 0.15917 0.16004 0.16008 0.16045 0.16052 0.16072 0.16419 0.17697 0.18345 0.18888 0.19902 0.22378 0.23224 0.23527 0.23901 0.24596 0.24737 0.24957 0.25344 0.25617 0.25773 0.26131 0.27181 0.27746 0.28168 0.28494 0.28588 0.28954 0.29420 0.29465 0.30652 0.30836 0.31454 0.32227 0.33671 0.33806 0.33855 0.33899 0.33964 0.33988 0.34026 0.34076 0.34080 0.34134 0.34188 0.34243 0.34287 0.34370 0.34427 0.34450 0.34576 0.34920 0.35130 0.35500 0.36172 0.39744 0.41448 0.42079 0.44143 0.45502 0.47091 0.48068 0.50820 0.51606 0.94196 0.95498 RFO step: Lambda=-3.77730832D-08. 1 2 0.00073199 0.00000055 0.00000048 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 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2.18473 2.19024 1.90818 1.83752 1.96105 1.99742 1.88483 1.92832 1.85308 1.91139 1.96841 1.92128 1.88584 1.89189 1.88317 2.10873 2.10007 2.07309 1.98400 1.91770 1.91719 1.89123 1.90749 1.84058 2.12851 2.08167 2.07281 2.13023 2.08007 2.07289 2.11990 2.10681 2.05632 2.07936 2.12605 2.07777 2.09357 2.10743 2.08165 2.74703 -1.66540 0.82005 -0.19947 -2.32042 1.68533 1.78944 -1.38775 0.67020 -1.47864 2.83708 2.76455 0.61571 -1.35175 -1.46129 2.67306 0.70559 -0.77514 -2.94119 1.26744 -2.79807 1.31907 -0.75549 1.35597 -0.81008 -2.88464 -0.63897 -2.76878 1.43751 1.49628 -0.63352 -2.71042 -2.67517 1.47821 -0.59868 -0.76299 -2.88326 1.36946 1.29526 -0.82501 -2.85547 -2.94462 1.21829 -0.81218 2.77016 -0.37972 0.58458 -2.56531 -1.48839 1.64491 -1.11816 0.98249 3.08664 1.11623 -3.06631 -0.96216 -3.05191 -0.95126 1.15289 0.96513 -1.29775 2.97850 -3.11912 0.90118 -1.10574 -1.09429 2.92601 0.91909 1.11373 -1.02547 -3.06338 -1.09458 3.04940 1.01150 -3.09770 1.04628 -0.99163 -1.05956 3.06171 1.04022 1.17627 -0.98564 -3.00714 -3.06231 1.05897 -0.96253 -0.40741 2.78958 -2.61625 0.58074 1.60652 -1.47968 0.96282 3.13964 -1.11976 3.06618 -1.04018 0.98360 -1.16303 1.01380 3.03758 0.40209 -1.64519 2.52289 2.53140 0.48412 -1.63098 -1.67363 2.56228 0.44717 0.75023 -1.37235 2.89356 2.90757 0.78498 -1.23229 -1.34427 2.81633 0.79905 3.12145 -1.06342 0.95627 -0.01182 2.08650 -2.17700 0.06389 -3.09992 -3.13226 -0.01288 3.09270 -0.05227 0.00539 -3.13958 -0.23272 2.93098 1.90454 -1.21495 -2.38136 0.78234 0.02765 -3.13272 -3.13544 -0.01263 -0.01198 3.12731 3.13297 -0.01092 3.07229 -0.03424 -0.05105 3.12561 -3.08043 0.02581 0.06340 -3.11355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000009 0.005410 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.993242e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 4 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 19 20 21 21 22 22 23 23 3 4 5 6 15 24 46 8 9 12 25 11 15 17 10 14 26 13 18 27 13 28 29 16 30 31 32 33 19 34 35 16 36 37 38 39 40 20 21 20 41 42 22 23 43 24 44 24 45 2.1462 1.8366 1.6134 1.6191 1.2545 1.3591 1.0037 1.566 1.562 1.5671 1.1062 1.5452 1.5485 1.5628 1.5571 1.5486 1.1107 1.5505 1.5326 1.1149 1.5409 1.1065 1.1077 1.5508 1.1036 1.1045 1.1052 1.1079 1.5439 1.1058 1.1082 1.537 1.1073 1.1046 1.1056 1.1046 1.1046 1.4377 1.428 1.5262 1.1088 1.1065 1.4062 1.3993 1.0939 1.4285 1.0965 1.4329 1.0943 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 3 3 3 4 4 5 1 1 8 8 8 9 9 12 7 7 7 11 11 15 7 7 7 10 10 14 9 9 9 13 13 18 8 8 8 13 13 28 7 7 7 16 16 30 10 10 10 11 11 32 9 9 9 19 19 34 2 2 8 12 12 12 15 15 36 8 8 8 38 38 39 10 10 20 14 14 14 20 20 41 18 18 19 18 18 23 20 20 24 21 21 24 3 3 22 1 1 1 1 1 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 6 5 6 6 24 46 9 12 25 12 25 25 11 15 17 15 17 17 10 14 26 14 26 26 13 18 27 18 27 27 13 28 29 28 29 29 16 30 31 30 31 31 11 32 33 32 33 33 19 34 35 34 35 35 8 16 16 15 36 37 36 37 37 38 39 40 39 40 40 20 21 21 20 41 42 41 42 42 19 22 22 23 43 43 24 44 44 24 45 45 22 23 23 86.326 121.2032 108.1438 106.5911 110.5239 118.8582 117.5579 103.662 113.9746 103.3889 109.0344 110.509 109.0724 110.7626 115.6992 102.9428 110.4501 112.5009 108.8114 105.9372 113.3643 112.4348 107.7202 108.9316 106.0622 107.9922 109.4603 112.5313 106.1962 115.3462 107.1499 105.5349 112.7084 108.0709 109.0874 109.7712 109.7579 107.2851 105.0038 112.1174 110.3419 112.158 110.4049 106.8707 111.6011 111.7145 107.8349 110.1903 109.5074 105.7798 111.816 111.1964 108.3073 109.3635 109.4423 106.5597 125.1742 125.4924 109.3314 105.2822 112.3567 114.4475 107.9904 110.4874 106.1725 109.5147 112.7829 110.0817 108.0502 108.3966 107.8965 120.8204 120.326 118.7794 113.6764 109.8754 109.8482 108.3571 109.2915 105.4567 121.954 119.2708 118.7632 122.0527 119.1783 118.7687 121.4628 120.711 117.8179 119.1405 121.8145 119.0448 119.9565 120.7455 119.267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 4 5 6 3 5 6 1 1 9 9 9 12 12 12 25 25 25 8 8 8 12 12 12 25 25 25 8 8 8 9 9 9 25 25 25 7 7 7 15 15 15 17 17 17 7 7 11 11 17 17 7 7 7 11 11 11 15 15 15 7 7 7 14 14 14 26 26 26 7 7 7 10 10 10 26 26 26 9 9 9 18 18 18 27 27 27 9 9 13 13 27 27 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 9 9 9 34 34 34 35 35 35 2 2 2 8 8 8 10 10 21 21 10 10 20 20 14 14 41 41 42 42 18 18 19 19 18 18 43 43 20 20 44 44 21 21 45 1 1 1 1 1 1 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 3 4 4 4 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 46 46 46 22 23 11 15 17 11 15 17 11 15 17 10 14 26 10 14 26 10 14 26 16 30 31 16 30 31 16 30 31 13 28 29 13 28 29 13 28 29 2 16 2 16 2 16 38 39 40 38 39 40 38 39 40 13 18 27 13 18 27 13 18 27 19 34 35 19 34 35 19 34 35 11 32 33 11 32 33 11 32 33 20 21 20 21 20 21 10 32 33 10 32 33 10 32 33 15 36 37 15 36 37 15 36 37 20 41 42 20 41 42 20 41 42 12 36 37 12 36 37 19 22 19 22 23 43 23 43 18 22 18 22 18 22 24 44 24 44 24 45 24 45 3 23 3 23 3 22 3 157.3319 -95.4729 46.9265 -11.3905 -132.8948 96.6178 102.4924 -79.5453 38.3892 -84.7298 162.5403 158.3891 35.2701 -77.4598 -83.7325 153.1485 40.4185 -44.4072 -168.5128 72.6219 -160.3145 75.5798 -43.2855 77.6936 -46.412 -165.2773 -36.61 -158.6436 82.3587 85.733 -36.3005 -155.2983 -153.2749 84.6916 -34.3062 -43.7079 -165.1919 78.4721 74.2223 -47.2617 -163.5977 -168.7071 69.8089 -46.527 158.7345 -21.7436 33.5079 -146.9702 -85.2601 94.2618 -64.0569 56.3016 176.8608 63.9646 -175.6769 -55.1177 -174.8553 -54.4968 66.0624 55.3014 -74.3508 170.6606 -178.7071 51.6407 -63.3479 -62.6943 167.6535 52.6649 63.8146 -58.7526 -175.5156 -62.7122 174.7206 57.9576 -177.4796 59.9532 -56.8098 -60.7143 175.4202 59.5956 67.3878 -56.4777 -172.3023 -175.4624 60.6721 -55.1525 -23.3548 159.8153 -149.9111 33.259 92.0333 -84.7965 55.1649 179.8863 -64.1587 175.6788 -59.5998 56.3552 -66.6366 58.0847 174.0398 23.0455 -94.25 144.5647 145.0526 27.7572 -93.4282 -95.881 146.8236 25.6382 42.9787 -78.6343 165.7849 166.5854 44.9724 -70.6084 -77.0282 161.3588 45.7781 178.8308 -60.9498 54.7689 -0.6892 119.5302 -124.7511 3.6682 -177.6078 -179.4538 -0.7297 177.2014 -2.9953 0.3075 -179.8892 -13.3317 167.938 109.1224 -69.6079 -136.4431 44.8266 1.5756 -179.4959 -179.6593 -0.7309 -0.6919 179.179 179.5041 -0.625 176.0329 -1.9595 -2.9254 179.0821 -176.4926 1.4836 3.6328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.25459999999975 AuxInfo=1/0/N:17,19,23,14,21,12,16,13,11,22,20,24,18,10,9,7,15,8,2,4,5,6,3,1/E:(21,22)/CRV:3.3,5.3,10.3,11.3,12.3,13.3,17.3,19.1,21.1,22.1/rA:46SO1OOO1O1CCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;;s7;s7;s9;s8;s7;s10s11;s9;s2s8;s12s15;s8;s10;s14;s18s19;s18;s20;s21;s3s22s23;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.940465 0.000000 1.644472 9.534423 0.000000 1.632285 11.566158 2.579185 0.000000 1.451360 9.602676 2.522500 2.495558 0.000000 1.451488 9.710472 2.502169 2.486976 2.512985 0.000000 7.265812 3.548808 6.773982 8.817135 6.719023 7.470355 0.000000 7.614715 2.438523 7.267131 9.232697 7.196786 7.522638 1.551806 0.000000 7.307737 4.195368 6.479377 8.787505 6.963138 7.599732 1.559762 2.623274 0.000000 6.662290 4.582281 5.707276 8.139358 6.618783 6.783678 2.598857 3.022471 1.544633 0.000000 7.148392 2.963029 6.702941 8.763627 7.022101 6.861467 2.596629 1.530797 2.981779 2.540835 0.000000 8.573496 3.552772 8.138424 10.087824 7.868800 8.855059 1.541602 2.425082 2.550167 3.916190 3.808485 0.000000 7.331348 3.600729 6.553311 8.875492 7.367163 7.158537 2.967570 2.555168 2.497767 1.536539 1.522003 4.208352 0.000000 7.122005 5.641197 6.179139 8.452793 6.686127 7.696572 2.581534 3.974068 1.536721 2.502629 4.398249 3.219603 3.851910 0.000000 9.121112 1.225062 8.702610 10.733488 8.686021 9.035228 2.373149 1.524432 3.191127 3.841163 2.551839 2.369729 3.209723 4.566508 0.000000 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4.181666 5.405767 5.268070 3.766311 2.454110 2.462311 5.999805 5.323216 3.682265 5.013636 4.832342 4.296295 1.774668 0.000000 10.647506 2.811745 9.674207 12.165171 11.045588 10.394096 3.036990 3.237393 3.259912 4.398840 4.292049 2.222059 4.316502 4.213698 2.153980 1.107296 4.279064 5.692072 5.474314 6.121234 6.807352 7.475096 8.052391 8.360028 4.070286 2.519283 4.788665 4.628987 5.227648 2.438147 3.074227 5.350324 3.727036 3.970349 4.704734 0.000000 10.851875 2.815549 10.202012 12.508474 11.068246 10.519162 3.407134 3.296091 4.303906 5.456722 4.657847 2.245676 5.222444 5.248697 2.184204 1.104579 3.670623 6.526079 6.215810 6.852884 7.565711 8.083953 8.703750 8.951995 4.211775 3.913001 6.097579 4.847453 5.459785 2.838197 2.435687 6.260038 4.832326 4.908501 5.984219 1.768484 0.000000 6.763253 4.230421 6.745518 8.526687 6.982407 6.190886 2.836899 2.195251 4.165443 4.403226 2.791825 3.647667 4.149942 5.116050 3.456990 4.184837 1.105601 4.391281 4.939064 4.687814 4.839370 5.333243 5.484466 5.727760 2.484670 4.846413 5.514630 3.259399 2.451316 4.614890 3.405234 4.824454 4.784975 5.457052 6.077082 5.137688 4.632835 0.000000 8.434436 3.528669 8.295963 10.207468 8.528946 7.956957 2.823492 2.235993 4.353420 5.066857 3.513130 2.792432 4.779656 5.333225 2.707189 3.048540 1.104644 5.478882 5.538769 5.719966 6.201030 6.587115 7.022079 7.214656 2.882772 4.719995 6.095768 3.800760 3.704618 3.841036 2.296901 5.660757 5.049117 5.356055 6.332566 4.137249 3.152456 1.788695 0.000000 8.270621 3.060625 8.225738 9.981739 8.614920 7.480091 3.530664 2.201818 4.796304 4.996192 2.726812 4.015069 4.225813 6.060690 2.764746 3.857821 1.104598 5.405967 6.255928 6.024492 5.763903 6.837813 6.622769 7.138628 3.710124 5.130886 6.024884 2.571129 2.863251 5.111712 3.880323 4.858183 4.554303 6.357555 6.927097 4.796626 4.088421 1.792574 1.786141 0.000000 6.220695 6.571174 5.186573 7.633286 6.312617 6.676821 2.947214 4.315596 2.965617 3.671186 4.888779 3.679471 4.904548 2.185580 5.381837 5.105660 4.816580 3.222791 1.108763 2.150490 4.435319 2.869870 4.841884 4.206027 2.210952 3.933243 4.281932 5.970258 4.713488 3.530299 3.884092 5.664678 5.505595 2.422593 3.080059 5.487974 5.920206 4.421497 4.948750 5.875336 0.000000 6.503122 7.628421 4.985523 7.576838 6.760815 7.186313 4.171177 5.555041 3.503763 3.919620 5.855161 4.914559 5.416848 2.183543 6.510727 6.202109 6.336893 3.385506 1.106503 2.160917 4.557383 2.716816 4.859584 4.099635 3.716384 4.318722 4.086344 6.957327 5.727391 4.510321 5.350434 6.016689 5.956894 2.584044 2.427952 6.309497 7.114248 5.985668 6.566412 7.349479 1.762850 0.000000 5.689426 6.049381 4.572258 6.668445 6.930215 5.116727 4.750794 4.535760 4.230173 2.760399 3.264251 6.284423 2.665964 4.977657 5.663740 6.640357 5.386746 2.181548 4.768554 3.456613 1.093940 3.906817 2.151283 3.430530 4.740801 4.863624 3.092062 3.843717 2.819004 6.763622 6.895340 2.054121 3.644984 6.036556 5.081979 6.845619 7.635569 5.068919 6.383528 5.672730 5.326706 5.499659 0.000000 4.008082 8.604947 2.627633 5.048814 4.299974 4.932484 5.254154 6.228764 4.960455 4.760022 6.161099 6.377690 5.994119 4.229438 7.567263 7.667904 6.632246 3.456965 2.729451 2.180583 3.908970 1.096542 3.449702 2.169090 4.445070 6.004100 5.148966 7.212236 5.575433 6.342110 6.585897 6.291285 6.874573 4.869107 4.574110 8.022413 8.560292 5.901538 7.061615 7.517441 2.873292 2.575755 5.002876 0.000000 3.613719 8.245912 2.668172 4.264139 5.102352 3.171163 6.359792 6.355620 6.005060 4.751900 5.290529 7.916409 5.041985 6.298120 7.722206 8.593773 6.808571 3.472068 5.483259 3.957825 2.184023 3.455519 1.094330 2.184765 5.936514 6.868487 5.079762 5.905953 4.462770 8.335519 8.317248 4.547691 6.084200 7.334400 6.439596 8.934222 9.551619 6.124016 7.746405 7.151898 5.909533 5.929655 2.502835 4.342462 0.000000 2.291550 11.596822 2.278447 1.003730 3.437699 3.250798 9.021092 9.375433 8.768664 7.868870 8.659267 10.429570 8.547740 8.503776 10.863631 11.468709 9.537573 6.356314 7.198669 5.974468 5.560320 4.684731 4.167983 3.557607 8.261719 9.777042 8.155827 9.393859 7.728548 10.668568 10.607771 8.240972 9.601861 9.363511 8.654872 11.891984 12.373428 8.609072 10.265562 10.035493 7.413614 7.161322 6.221063 4.731832 3.811780 0.000000 0.4582965 0.1009819 0.0969826 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= 275 275 275 275 276 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93234 LenC2= 15696 LenP2D= 49245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.09D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 271 271 272 272 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1470.75928234683 -1470.23321248663 0.526069860199 -1468.73943754849 1.493774938137 -1471.34624733716 -2.606809788670 -1471.44839052192 -0.102143184754 -1471.57085256308 -0.122462041160 -1471.59011695735 -0.019264394278 -1471.59236144237 -0.002244485016 -1471.59268492856 -0.000323486188 -1471.59275476123 -0.000069832667 -1471.59277600817 -0.000021246944 -1471.59278451502 -0.000008506845 -1471.59278669908 -0.000002184061 -1471.59274273055 0.000043968521 -1471.59274348815 -0.000000757599 -1471.59274332097 0.000000167179 -1471.59274355415 -0.000000233178 -1471.59274356216 -0.000000008010 -1471.59274356304 -0.000000000876 -1471.59274356319 -0.000000000148 -1471.59274356320 -0.000000000012 -1471.59274356323 -0.000000000034 -1471.59274356 22 1.467909875325e+03 -8.151342657962e+03 2.861551955991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927856453. IVT= 279690 IEndB= 279690 NGot= 2818572288 MDV= 1903292568 LenX= 1903292568 LenY= 1903206863 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28674711e-01 -1.65055958e+00 4.83551161e-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 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024060954 -0.024737452 0.011237893 -0.026587059 0.030079108 0.028946748 0.036469331 -0.064849660 0.044397628 0.066543593 -0.027276135 -0.009699977 -0.060299233 -0.021576930 -0.144259785 -0.017340284 0.145041020 0.080427144 0.009843863 -0.005869655 -0.001547607 0.004996932 -0.006619973 0.001808903 0.002490008 0.000110078 -0.002145587 -0.003581573 -0.000390857 0.001560330 0.002562678 0.004150360 0.003452977 0.000284424 -0.008176273 -0.008860914 0.002427341 0.000014455 0.002506037 -0.002562854 -0.000144609 0.000056650 0.005233164 -0.007797726 -0.006209568 0.008571556 -0.000726104 -0.010316694 -0.001745084 0.003510476 -0.004806667 -0.007895739 0.002081937 0.002130311 -0.001035288 -0.001841352 -0.000634168 0.002964243 -0.001238826 -0.004521927 0.000902169 0.001636874 0.001719835 -0.000973820 -0.006951080 -0.006288229 0.001576800 0.011162397 0.016582509 -0.042023693 -0.006670055 0.004236526 0.007978688 -0.000145073 -0.001748520 -0.007137679 0.000179973 0.003566971 -0.002551973 -0.007280215 0.004383761 -0.005493840 0.005086470 -0.000757241 0.006147086 0.002218604 -0.003705049 0.003137591 -0.006983809 -0.001641558 0.000623495 0.002124922 -0.005111324 0.003895077 0.002316409 0.005911849 -0.005490170 -0.004245274 0.001648138 -0.004169392 -0.002362869 -0.005874448 -0.000649865 -0.003428098 0.005670064 -0.006622667 -0.003775717 0.003697696 -0.009909070 0.000320409 0.001229758 0.006393166 -0.000864290 -0.000689993 -0.002604508 -0.001496529 -0.006570251 -0.001832923 0.004031422 0.003776791 0.000783258 0.001875788 -0.007610264 0.004624763 -0.003979012 -0.003307554 -0.004331882 0.002956920 0.003544375 0.002552829 -0.002357162 -0.004285449 0.004754519 0.003173121 0.002090933 0.005021069 -0.000286009 0.006008945 0.145041020 0.023104978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1471.68687841360 -1471.68691174857 -0.000033334968 -1471.68683545349 0.000076295074 -1471.68690917874 -0.000073725244 -1471.68702498596 -0.000115807224 -1471.68700187859 0.000023107375 -1471.68702554821 -0.000023669626 -1471.68702478977 0.000000758442 -1471.68702614922 -0.000001359449 -1471.68702637377 -0.000000224549 -1471.68702637512 -0.000000001351 -1471.68702637653 -0.000000001407 -1471.68702637663 -0.000000000105 -1471.68702637669 -0.000000000052 -1471.68702638 14 1.465395735547e+03 -7.981856570600e+03 2.778885484557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927856453. IVT= 279690 IEndB= 279690 NGot= 2818572288 MDV= 1903292568 LenX= 1903292568 LenY= 1903206863 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.305443 -18.813075 -18.809037 -18.802018 -18.800584 -18.766141 -9.993669 -9.989528 -9.953464 -9.947127 -9.937886 -9.935145 -9.934804 -9.932437 -9.928983 -9.925070 -9.924182 -9.921524 -9.917036 -9.916748 -9.915030 -9.911473 -9.903539 -9.903078 -7.896048 -5.916209 -5.915490 -5.911609 -1.007606 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57.406417 57.397256 57.395454 57.379937 57.392491 57.397003 57.396437 57.387036 57.393246 57.383494 105.859814 105.857931 105.854709 105.840145 105.842169 495.038814 1.465395735547D+03 PT25094S 2017-04-13T03:58:00.000+02:00 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 S O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.281319 -0.167008 -0.482592 -0.563882 -0.481425 -0.486299 -0.221220 0.293614 -0.104503 -0.195100 -0.501137 -0.528209 -0.491608 -0.527603 0.058390 -0.551326 -0.787783 0.294452 -0.580362 0.295418 -0.392493 -0.515609 -0.400193 0.354196 0.272314 0.230652 0.226391 0.234336 0.226995 0.228103 0.233045 0.202311 0.226803 0.221734 0.220603 0.257550 0.262094 0.235571 0.223557 0.242035 0.242802 0.234340 0.243401 0.265661 0.256043 0.414625 0.00000 -18.76614 -9.99367 -9.98953 -9.95346 -9.94713 -9.93789 -9.93515 -9.93480 -9.93244 -9.92898 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74123 1.22709 0.98022 1.00403 1.21409 0.51588 1.79469 1.79708 1.79462 0.21034 0.20963 0.20906 0.65590 0.69153 0.67092 0.47700 0.41060 0.29052 1.13254 0.85913 0.97863 0.85328 1.25692 1.08033 1.03185 0.36587 0.32186 0.30451 1.13266 0.85900 0.97397 0.91861 1.04947 1.07585 1.19163 0.28801 0.43864 0.46506 1.13266 0.85916 0.96811 0.96459 0.98168 1.19806 1.15531 0.42345 0.46072 0.41714 1.13292 0.85881 0.99168 1.01120 1.18239 1.21494 0.84090 0.47538 0.47692 0.28424 1.13291 0.85883 0.98935 1.00996 1.12363 0.93417 1.18371 0.45212 0.33644 0.46069 1.17434 0.81397 0.71494 0.64955 0.89132 0.85140 0.86670 0.16014 -0.01563 0.09898 1.17435 0.81386 0.72059 0.54406 0.85487 0.85829 0.87014 -0.00212 -0.04358 -0.05008 1.17432 0.81401 0.71584 0.62895 0.89060 0.86243 0.86152 0.13107 0.01471 0.01922 1.17429 0.81398 0.71585 0.64718 0.84694 0.89479 0.88885 0.02824 0.11496 0.08117 1.17426 0.81415 0.71889 0.67418 0.91511 0.89490 0.86060 0.18813 0.15887 0.07940 1.17429 0.81417 0.72055 0.65201 0.83826 0.92132 0.89871 0.07304 0.24512 0.16493 1.17427 0.81415 0.71921 0.67046 0.91322 0.85766 0.89389 0.22437 0.06757 0.15113 1.17427 0.81416 0.71834 0.67158 0.86624 0.88495 0.91258 0.11572 0.13802 0.20719 1.17474 0.81370 0.79525 0.38050 0.90807 0.77086 0.74166 0.09141 0.12085 0.12947 1.17425 0.81419 0.72463 0.63376 0.90221 0.88775 0.89321 0.15165 0.17184 0.18381 1.17425 0.81421 0.72335 0.73205 0.92398 0.88762 0.89117 0.24168 0.18471 0.18723 1.17445 0.81370 0.75609 0.50313 0.91198 0.80095 0.83916 -0.05103 0.04995 -0.07208 1.17423 0.81417 0.72028 0.66703 0.87963 0.90527 0.89896 0.14139 0.19949 0.17718 1.17440 0.81381 0.75287 0.44475 0.91444 0.81682 0.84741 -0.13587 0.07297 -0.01814 1.17436 0.81398 0.75149 0.55705 0.91802 0.83353 0.87272 0.03135 0.19910 0.19872 1.17438 0.81390 0.75218 0.59742 0.92197 0.82646 0.86514 0.10806 0.22202 0.22779 1.17442 0.81397 0.75680 0.57350 0.93297 0.81954 0.84839 0.10813 0.18522 0.14682 1.17444 0.81401 0.77356 0.34209 0.80163 0.85482 0.87774 -0.03011 0.08607 0.02075 0.52023 0.21907 0.51877 0.25106 0.50983 0.25708 0.50972 0.25543 0.51368 0.26241 0.51574 0.26252 0.51554 0.25308 0.51678 0.28189 0.51338 0.25612 0.51520 0.26591 0.51403 0.26549 0.50640 0.24492 0.50718 0.23169 0.50917 0.26172 0.51247 0.26306 0.50896 0.25136 0.51176 0.24782 0.51176 0.24989 0.51617 0.24021 0.51049 0.21849 0.50945 0.22575 0.46911 0.13413 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 S O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.105598 -0.184913 -0.392911 -0.560876 -0.469386 -0.481824 -0.205715 0.259609 -0.112678 -0.206261 -0.478493 -0.502388 -0.485933 -0.503042 0.073494 -0.537300 -0.760254 0.273706 -0.577633 0.316548 -0.350305 -0.509336 -0.359755 0.284987 0.260701 0.230170 0.233087 0.234850 0.223912 0.221735 0.231382 0.201330 0.230500 0.218891 0.220488 0.248679 0.261122 0.229108 0.224466 0.239681 0.240410 0.238343 0.243625 0.271016 0.264799 0.396763 0.00000 -2.12312724e+00 -2.21474126e+00 5.43779443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3965 -5.6293 1.3821 7.9197 -196.1900 -154.1766 -147.3105 -3.3891 25.2076 2.1458 -30.2977 11.7158 18.5819 -3.3891 25.2076 2.1458 -253.7168 -73.0027 60.0513 -57.3366 -157.0380 59.5661 -65.9503 -16.6726 3.1728 32.5589 -13139.1268 -1938.4939 -1401.5205 -425.5871 991.9612 -333.4759 30.8075 264.3671 61.4433 -2429.5404 -2210.3611 -546.3055 -18.4834 61.5961 -113.6274 0 -1471.6870264 7.945E-9 1.781E-5 -22.525575,8.7104102,13.8151648,-2.5196993,18.7412583,1.5953278 C01 [X(C18H22O5S1)] -2.1231272 -2.2147413 0.5437794 @ -0.000075558 0.000087893 0.000057957 0.000004472 -0.000007625 -0.000019973 0.000027360 -0.000006431 -0.000003134 0.000063387 -0.000014809 0.000024223 0.000001480 0.000000826 -0.000035636 0.000035334 -0.000067518 -0.000040472 0.000003006 0.000008181 0.000000405 -0.000000026 -0.000009602 -0.000000779 0.000004210 -0.000002145 0.000013998 -0.000005565 -0.000001398 -0.000005896 -0.000005194 0.000001311 -0.000016073 0.000001118 0.000004101 -0.000011729 -0.000003952 0.000008496 -0.000002148 -0.000003508 0.000002771 0.000007057 -0.000001449 0.000006782 -0.000017374 -0.000000881 -0.000007707 0.000007431 0.000002153 -0.000000996 -0.000018411 0.000001311 -0.000001309 -0.000002443 0.000005015 0.000000656 0.000003829 -0.000009720 0.000003551 0.000017084 -0.000011399 0.000002993 0.000001712 0.000023192 0.000000783 0.000005953 0.000018316 0.000001191 -0.000009522 -0.000055072 -0.000004755 0.000036780 -0.000000393 -0.000004674 -0.000002269 -0.000002020 0.000002151 -0.000003029 -0.000003642 0.000010982 0.000004504 0.000000119 0.000003700 -0.000011271 -0.000002807 0.000002168 -0.000005285 0.000004757 -0.000003324 0.000004555 0.000006166 -0.000008456 -0.000006477 -0.000007598 0.000007717 -0.000005758 -0.000002770 0.000009052 -0.000006267 0.000002189 -0.000002206 0.000008419 -0.000001006 0.000002850 0.000007971 0.000001003 0.000000978 -0.000008516 0.000008955 -0.000002079 -0.000013496 0.000001829 -0.000005234 -0.000008296 0.000004436 -0.000008541 -0.000011027 0.000001953 -0.000006125 -0.000014870 0.000003616 -0.000008219 0.000009568 0.000000097 -0.000003349 0.000015144 -0.000001801 0.000008400 0.000000245 -0.000000431 -0.000001353 0.000014421 -0.000009730 0.000005582 0.000006996 -0.000020954 -0.000005259 0.000031900 328.25459999999975 AuxInfo=1/0/N:17,19,23,14,21,12,16,13,11,22,20,24,18,10,9,7,15,8,3,2;4,5,6,1/E:;(2,3)/CRV:3.3,5.3,10.3,11.3,12.3,13.3,17.3,19.1,20.1;2.1,3.1,4.3/rA:46S3O1O1OO1O1CCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s9;s8;s7;s10s11;s9;s2s8;s12s15;s8;s10;s14;s18s19;s18;s20;s21;s3s22s23;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000000699 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H22O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.25459999999975 0 1 AuxInfo=1/0/N:17,19,23,14,21,12,16,13,11,22,20,24,18,10,9,7,15,8,3,2;4,5,6,1/E:;(2,3)/CRV:3.3,5.3,10.3,11.3,12.3,13.3,17.3,19.1,20.1;2.1,3.1,4.3/rA:46S3O1O1OO1O1CCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s9;s8;s7;s10s11;s9;s2s8;s12s15;s8;s10;s14;s18s19;s18;s20;s21;s3s22s23;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7404.inp" -scrdir="/scratch/" chk=000000699-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000699 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000586 0.000097 0.089210 0.017967 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.769933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2265.8882860204 292 676 292 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.25459999999975 AuxInfo=1/0/N:17,19,23,14,21,12,16,13,11,22,20,24,18,10,9,7,15,8,3,2;4,5,6,1/E:;(2,3)/CRV:3.3,5.3,10.3,11.3,12.3,13.3,17.3,19.1,20.1;2.1,3.1,4.3/rA:46S3O1O1OO1O1CCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s9;s8;s7;s10s11;s9;s2s8;s12s15;s8;s10;s14;s18s19;s18;s20;s21;s3s22s23;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.227525 0.000000 2.146162 9.591661 0.000000 1.836552 11.779844 2.733824 0.000000 1.613392 10.796357 3.285851 2.769134 0.000000 1.619084 9.557652 3.064567 2.842426 2.783164 0.000000 7.648396 3.629382 6.818083 9.218997 8.009245 7.475650 0.000000 7.908773 2.491941 7.312473 9.517071 8.386341 7.411326 1.566015 0.000000 7.764231 4.224518 6.531402 9.131788 8.319930 7.709342 1.561967 2.622970 0.000000 7.075446 4.574809 5.743391 8.305173 7.903670 6.878975 2.606448 3.016161 1.557149 0.000000 7.383547 2.973623 6.730998 8.861329 8.131342 6.705011 2.634185 1.545246 3.016926 2.556896 0.000000 8.985446 3.672528 8.207729 10.595445 9.169778 8.877232 1.567132 2.458631 2.571157 3.948909 3.868438 0.000000 7.641720 3.580970 6.579498 8.919177 8.552823 7.116126 3.009942 2.569165 2.537240 1.550529 1.540916 4.275566 0.000000 7.656616 5.691147 6.236731 8.913617 8.081745 7.923485 2.585362 3.986321 1.548591 2.527359 4.441238 3.233845 3.898897 0.000000 9.451056 1.254518 8.775214 11.039609 9.921918 8.936277 2.436492 1.548490 3.226241 3.858444 2.572362 2.454347 3.229400 4.619535 0.000000 10.057772 2.484960 9.277980 11.658854 10.371404 9.757856 2.473728 2.517097 3.222978 4.369686 3.824719 1.550830 4.224001 4.257129 1.536964 0.000000 7.781995 3.216633 7.605746 9.514384 8.055145 7.187519 2.570018 1.562817 3.963949 4.363694 2.527370 3.102310 3.914613 5.104061 2.483788 3.296626 0.000000 5.590636 5.745434 4.213117 6.786514 6.468848 5.518083 3.256330 3.751742 2.569502 1.532556 3.184238 4.746728 2.605257 2.929437 4.958363 5.484849 4.724846 0.000000 6.304492 6.587178 4.936053 7.558001 6.634561 6.757109 3.114849 4.458111 2.560975 3.031828 4.780081 4.020828 4.455292 1.543855 5.471482 5.279234 5.256286 2.592052 0.000000 5.155763 6.620340 3.703408 6.371405 5.777895 5.471738 3.476874 4.400150 2.923254 2.583276 4.245221 4.787482 3.883766 2.570070 5.645921 5.861941 5.166793 1.437662 1.526224 0.000000 4.958554 6.361206 3.687592 6.009326 6.112053 4.643883 4.400096 4.500848 3.878154 2.568662 3.512076 5.952039 3.017486 4.352348 5.767761 6.555557 5.292088 1.428021 3.884185 2.466356 0.000000 3.945456 7.828411 2.413815 5.065102 4.570361 4.546840 4.691861 5.507916 4.317361 3.864413 5.250579 5.987256 5.018961 3.859567 6.870160 7.138967 6.022422 2.453844 2.524354 1.406239 2.812884 0.000000 3.714891 7.617691 2.427187 4.625786 5.012005 3.539181 5.424443 5.601322 5.024234 3.867819 4.691669 6.963632 4.394407 5.229161 6.979327 7.726357 6.144590 2.473466 4.389457 2.863721 1.399261 2.468806 0.000000 3.025214 8.296482 1.359064 3.993378 4.087910 3.469795 5.559570 6.054798 5.211310 4.386504 5.465962 6.992130 5.249989 5.033921 7.482948 7.998325 6.492761 2.855186 3.855570 2.472866 2.442063 1.428491 1.432866 0.000000 6.770437 4.543919 6.075717 8.392240 7.007594 6.700886 1.106195 2.192261 2.189200 2.992623 3.075406 2.215547 3.593718 2.720415 3.369913 3.413907 2.649717 3.096520 2.663469 2.974539 4.193162 3.988520 4.980272 4.906654 0.000000 8.839516 3.845776 7.557461 10.175310 9.426846 8.731854 2.174765 2.948849 1.110739 2.148381 3.392105 2.647823 2.741210 2.166680 2.993878 2.829405 4.412744 3.479388 3.503432 3.959843 4.693507 5.365074 5.934702 6.225350 3.076773 0.000000 7.653419 5.206903 6.089524 8.704411 8.568126 7.542277 3.524194 4.004967 2.153175 1.114891 3.495161 4.677593 2.160230 2.739430 4.603036 4.995208 5.427214 2.122956 3.427796 3.060314 2.991098 4.283928 4.243930 4.775579 3.973269 2.373180 0.000000 8.104963 2.616123 7.589815 9.564721 8.889231 7.250793 3.544093 2.161713 3.986711 3.512387 1.106541 4.547993 2.179999 5.470790 2.695629 4.171031 2.818600 4.197999 5.882767 5.326265 4.316177 6.280673 5.462096 6.368764 4.054311 4.162856 4.319109 0.000000 6.364782 3.972773 5.886485 7.869972 7.130161 5.622369 3.030998 2.175828 3.492114 2.855559 1.107693 4.418625 2.180688 4.700784 3.502286 4.659308 2.639746 2.907287 4.675804 3.890856 2.954698 4.654664 3.925133 4.699474 3.075049 4.126341 3.859351 1.783199 0.000000 9.353257 4.533013 8.407468 10.889613 9.498182 9.413524 2.230705 3.430376 2.678609 4.218078 4.706545 1.103566 4.832653 2.849629 3.369578 2.216735 4.172661 5.010879 3.797809 4.854012 6.340436 6.068824 7.321067 7.214822 2.749361 2.643048 4.754270 5.460590 5.246303 0.000000 8.985443 4.181375 8.438455 10.674322 8.995574 8.884900 2.208898 2.885667 3.493893 4.789813 4.391922 1.104504 5.072298 4.004185 3.010760 2.195316 2.943673 5.366360 4.487651 5.259523 6.505085 6.302955 7.385338 7.310166 2.421445 3.725040 5.616106 5.014613 4.778050 1.773490 0.000000 7.523653 4.339255 6.450247 8.656129 8.603998 6.883408 4.057568 3.522787 3.515225 2.212167 2.184374 5.373305 1.105213 4.727823 4.194107 5.290322 4.701530 2.871005 5.130054 4.290656 2.766664 5.239441 4.097416 5.186458 4.515486 3.729768 2.520602 2.518300 2.508940 5.923069 6.139871 0.000000 8.737245 3.081422 7.614163 10.001103 9.624027 8.222808 3.312522 2.848135 2.738980 2.164218 2.177618 4.251562 1.107899 4.155896 2.936288 3.861617 4.312862 3.522419 5.032508 4.709918 4.049201 5.944380 5.443183 6.272895 4.142445 2.475060 2.425989 2.488367 3.092835 4.746510 5.159786 1.764909 0.000000 8.421049 5.894501 7.096036 9.727542 8.679140 8.748945 2.842125 4.354380 2.204391 3.503862 5.113110 2.924139 4.727984 1.105828 4.764253 4.045738 5.352997 3.986900 2.176798 3.499510 5.414661 4.684695 6.255501 5.955161 3.009170 2.517804 3.722062 6.093319 5.449500 2.209834 3.616821 5.649555 4.840780 0.000000 8.089321 6.243318 6.446322 9.174331 8.638578 8.403114 3.526165 4.782258 2.168938 2.720497 5.014394 4.152288 4.149600 1.108174 5.293042 4.964727 6.035446 3.192303 2.179560 2.961191 4.518549 4.181666 5.405767 5.268071 3.766311 2.454110 2.462312 5.999806 5.323217 3.682265 5.013636 4.832342 4.296295 1.774668 0.000000 10.647506 2.811744 9.674207 12.165172 11.045589 10.394095 3.036989 3.237393 3.259912 4.398840 4.292048 2.222059 4.316501 4.213699 2.153980 1.107295 4.279064 5.692072 5.474314 6.121234 6.807352 7.475095 8.052391 8.360029 4.070287 2.519283 4.788665 4.628987 5.227647 2.438147 3.074227 5.350323 3.727036 3.970349 4.704734 0.000000 10.851874 2.815549 10.202013 12.508474 11.068246 10.519162 3.407134 3.296092 4.303906 5.456722 4.657847 2.245676 5.222444 5.248697 2.184204 1.104579 3.670622 6.526079 6.215810 6.852885 7.565711 8.083952 8.703750 8.951995 4.211776 3.913001 6.097579 4.847452 5.459785 2.838196 2.435687 6.260038 4.832327 4.908501 5.984219 1.768484 0.000000 6.763253 4.230421 6.745518 8.526687 6.982407 6.190886 2.836899 2.195250 4.165442 4.403226 2.791825 3.647667 4.149941 5.116049 3.456990 4.184837 1.105601 4.391280 4.939064 4.687814 4.839370 5.333242 5.484465 5.727759 2.484670 4.846413 5.514629 3.259398 2.451316 4.614889 3.405234 4.824453 4.784975 5.457052 6.077082 5.137688 4.632835 0.000000 8.434436 3.528670 8.295964 10.207469 8.528946 7.956957 2.823492 2.235993 4.353420 5.066858 3.513131 2.792432 4.779656 5.333225 2.707189 3.048540 1.104644 5.478882 5.538769 5.719966 6.201031 6.587115 7.022079 7.214656 2.882772 4.719995 6.095768 3.800760 3.704618 3.841036 2.296901 5.660757 5.049117 5.356055 6.332567 4.137249 3.152456 1.788696 0.000000 8.270621 3.060625 8.225739 9.981740 8.614920 7.480091 3.530664 2.201818 4.796304 4.996192 2.726812 4.015068 4.225813 6.060691 2.764745 3.857821 1.104598 5.405967 6.255929 6.024492 5.763903 6.837812 6.622769 7.138628 3.710124 5.130886 6.024884 2.571128 2.863251 5.111711 3.880323 4.858183 4.554303 6.357555 6.927097 4.796625 4.088421 1.792574 1.786141 0.000000 6.220694 6.571174 5.186573 7.633286 6.312617 6.676821 2.947214 4.315596 2.965617 3.671185 4.888779 3.679472 4.904549 2.185580 5.381837 5.105661 4.816580 3.222791 1.108762 2.150489 4.435319 2.869869 4.841883 4.206027 2.210952 3.933243 4.281932 5.970258 4.713488 3.530299 3.884093 5.664678 5.505595 2.422593 3.080059 5.487975 5.920206 4.421497 4.948750 5.875336 0.000000 6.503122 7.628421 4.985524 7.576838 6.760816 7.186312 4.171177 5.555041 3.503763 3.919620 5.855161 4.914559 5.416849 2.183543 6.510728 6.202109 6.336893 3.385507 1.106503 2.160917 4.557384 2.716816 4.859584 4.099636 3.716384 4.318723 4.086344 6.957327 5.727391 4.510321 5.350434 6.016689 5.956894 2.584044 2.427952 6.309497 7.114248 5.985667 6.566412 7.349479 1.762850 0.000000 5.689427 6.049380 4.572258 6.668447 6.930216 5.116727 4.750794 4.535759 4.230173 2.760399 3.264250 6.284423 2.665964 4.977658 5.663740 6.640358 5.386746 2.181548 4.768555 3.456613 1.093940 3.906817 2.151283 3.430531 4.740801 4.863623 3.092061 3.843717 2.819004 6.763621 6.895340 2.054120 3.644984 6.036555 5.081979 6.845619 7.635568 5.068919 6.383529 5.672730 5.326705 5.499659 0.000000 4.008082 8.604947 2.627634 5.048814 4.299975 4.932484 5.254154 6.228764 4.960455 4.760022 6.161100 6.377690 5.994120 4.229438 7.567263 7.667904 6.632246 3.456965 2.729451 2.180582 3.908970 1.096542 3.449703 2.169090 4.445070 6.004100 5.148967 7.212236 5.575433 6.342110 6.585897 6.291284 6.874573 4.869107 4.574110 8.022413 8.560293 5.901538 7.061615 7.517442 2.873292 2.575755 5.002876 0.000000 3.613719 8.245911 2.668172 4.264140 5.102352 3.171163 6.359792 6.355619 6.005061 4.751900 5.290529 7.916409 5.041985 6.298120 7.722206 8.593774 6.808571 3.472068 5.483259 3.957825 2.184023 3.455519 1.094330 2.184765 5.936514 6.868487 5.079762 5.905953 4.462770 8.335519 8.317249 4.547690 6.084199 7.334400 6.439597 8.934222 9.551619 6.124015 7.746404 7.151898 5.909533 5.929656 2.502835 4.342462 0.000000 2.291550 11.596822 2.278446 1.003731 3.437699 3.250798 9.021092 9.375433 8.768665 7.868870 8.659267 10.429571 8.547740 8.503776 10.863632 11.468709 9.537573 6.356314 7.198670 5.974468 5.560320 4.684732 4.167984 3.557607 8.261719 9.777042 8.155828 9.393859 7.728548 10.668568 10.607771 8.240971 9.601861 9.363511 8.654872 11.891984 12.373428 8.609072 10.265562 10.035493 7.413614 7.161322 6.221063 4.731833 3.811780 0.000000 C18H22O5S 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 0 328.25459999999975 AuxInfo=1/0/N:17,19,23,14,21,12,16,13,11,22,20,24,18,10,9,7,15,8,3,2;4,5,6,1/E:;(2,3)/CRV:3.3,5.3,10.3,11.3,12.3,13.3,17.3,19.1,20.1;2.1,3.1,4.3/rA:46S3O1O1OO1O1CCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s7;s9;s8;s7;s10s11;s9;s2s8;s12s15;s8;s10;s14;s18s19;s18;s20;s21;s3s22s23;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s19;s19;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4582965 0.1009819 0.0969826 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= 18528 NPrTT= 93234 LenC2= 15696 LenP2D= 49245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.09D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 271 271 272 272 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1470.80794201203 -1470.99053084187 -0.182588829837 -1466.99235415906 3.998176682805 -1471.06637595693 -4.074021797867 -1468.91166664643 2.154709310497 -1471.46990456303 -2.558237916600 -1470.95015085006 0.519753712970 -1471.58584533956 -0.635694489502 -1471.65212808287 -0.066282743306 -1471.65330577642 -0.001177693544 -1471.68302943640 -0.029723659981 -1471.68588334341 -0.002853907014 -1471.68667323349 -0.000789890083 -1471.68674007860 -0.000066845105 -1471.68674739504 -0.000007316437 -1471.68710172146 -0.000354326421 -1471.68704676671 0.000054954746 -1471.68710232186 -0.000055555146 -1471.68709943455 0.000002887310 -1471.68710527135 -0.000005836800 -1471.68710560105 -0.000000329701 -1471.68710576206 -0.000000161016 -1471.68710578474 -0.000000022678 -1471.68710578547 -0.000000000730 -1471.68710578580 -0.000000000329 -1471.68710578581 -0.000000000009 -1471.68710578584 -0.000000000033 -1471.68710579 27 1.465395323760e+03 -7.981855929978e+03 2.778885214412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927856937. IVT= 280174 IEndB= 280174 NGot= 2818572288 MDV= 1903292084 LenX= 1903292084 LenY= 1903206379 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590336. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.82D+03 5.93D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.70D+03 6.38D+00. 138 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 7.72D+00 4.64D-01. 138 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.10D-02 1.34D-02. 84 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 5.49D-06 1.78D-04. 14 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 6.44D-10 1.98D-06. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 5.71D-14 1.68D-08. 1 vectors produced by pass 7 Test12= 1.85D-14 1.00D-09 XBig12= 1.66D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 654 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.523 44.415 210.191 35.874 -3.710 207.883 1165.854 293.473 562.649 299.398 69.989 563.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5626.300S 2017-04-13T04:05:56.000+02:00 -88.30544 -18.81307 -18.80903 -18.80202 -18.80058 -18.76615 -9.99368 -9.98953 -9.95346 -9.94713 -9.93789 -9.93515 -9.93480 -9.93243 -9.92899 -9.92508 -9.92419 -9.92156 -9.91703 -9.91675 -9.91506 -9.91146 -9.90354 -9.90308 -7.89605 -5.91621 -5.91549 -5.91161 -1.00760 -0.96180 -0.95607 -0.92740 -0.90856 -0.82000 -0.79517 -0.75620 -0.74327 -0.71736 -0.69510 -0.68304 -0.66345 -0.63573 -0.62546 -0.60665 -0.59687 -0.57746 -0.56505 -0.54287 -0.53707 -0.50162 -0.49026 -0.47390 -0.46427 -0.46027 -0.44736 -0.44062 -0.43495 -0.43099 -0.42173 -0.42045 -0.41321 -0.40711 -0.40193 -0.39868 -0.38933 -0.38016 -0.37321 -0.36657 -0.36261 -0.35913 -0.35782 -0.35096 -0.34698 -0.34498 -0.34063 -0.33208 -0.32588 -0.32347 -0.31265 -0.30759 -0.30058 -0.29948 -0.29292 -0.29008 -0.28596 -0.27544 -0.27410 -0.26944 -0.25617 -0.25300 -0.25095 -0.23209 -0.20541 -0.18536 -0.10264 -0.07532 -0.06822 -0.05801 -0.02845 0.02159 0.04772 0.05466 0.05806 0.05909 0.06483 0.07297 0.08196 0.09268 0.09766 0.10138 0.10860 0.10922 0.11451 0.11725 0.11922 0.12341 0.12963 0.13487 0.14538 0.14918 0.15157 0.15336 0.15588 0.15946 0.16484 0.16751 0.17283 0.17535 0.18551 0.18809 0.19345 0.19714 0.20204 0.21107 0.21592 0.22517 0.22684 0.23336 0.23424 0.24935 0.25412 0.25529 0.26117 0.26655 0.27626 0.28110 0.28939 0.29464 0.30933 0.31416 0.31666 0.32203 0.32733 0.32888 0.34198 0.34896 0.34932 0.35798 0.36541 0.36635 0.37609 0.37859 0.38318 0.38787 0.39176 0.39894 0.40839 0.41147 0.41928 0.42597 0.43067 0.43515 0.44472 0.45440 0.45714 0.46076 0.47195 0.47616 0.47859 0.48874 0.49451 0.50619 0.51541 0.52910 0.53082 0.53719 0.54494 0.55325 0.56047 0.56810 0.58192 0.59158 0.60043 0.60626 0.61433 0.62257 0.62957 0.63383 0.64868 0.65830 0.67321 0.68348 0.70116 0.71307 0.72410 0.73249 0.73785 0.74941 0.76822 0.77699 0.80295 0.81343 0.81643 0.82090 0.83782 0.84734 0.86273 0.86941 0.87269 0.89346 0.90346 0.92018 0.92877 0.94181 0.95162 0.95939 0.96452 0.97350 0.99990 1.00940 1.01487 1.02331 1.03102 1.04593 1.06180 1.06796 1.08877 1.09473 1.11063 1.12238 1.13857 1.14454 1.17409 1.18160 1.20097 1.20626 1.22149 1.24931 1.26849 1.29279 1.29726 1.31646 1.33673 1.34626 1.36684 1.40587 1.43800 1.46151 1.48318 1.50458 1.51301 1.54222 1.71108 1.72401 5.00485 5.02348 5.06470 7.10324 22.29602 22.42558 22.50267 22.53825 22.55985 22.57050 22.58753 22.61710 22.63488 22.65063 22.66626 22.67426 22.68583 22.68898 22.70724 22.70847 22.72416 22.76512 41.35523 41.36812 41.42249 41.52441 41.55084 191.29718 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 S O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1.105543 -0.184930 -0.392876 -0.560875 -0.469367 -0.481802 -0.206603 0.260282 -0.112269 -0.206160 -0.478724 -0.502589 -0.485874 -0.503039 0.073366 -0.537162 -0.760235 0.273627 -0.577717 0.316540 -0.350213 -0.509359 -0.359813 0.284963 0.260875 0.230075 0.233001 0.234831 0.223929 0.221817 0.231449 0.201380 0.230480 0.218907 0.220505 0.248670 0.261116 0.229101 0.224454 0.239658 0.240443 0.238369 0.243634 0.271023 0.264798 0.396772 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 S O O O O O C C C C C C C C C C C C C C C C C C 1.105543 -0.184930 -0.392876 -0.164103 -0.469367 -0.481802 0.054272 0.260282 0.117806 0.026841 -0.019964 -0.049323 -0.054014 -0.063628 0.073366 -0.027375 -0.067023 0.273627 -0.098906 0.316540 -0.106578 -0.238336 -0.095015 0.284963 0.00000 2.26813142e+00 2.10389254e+00 3.72668870e-01 4.29523117e+02 4.44147368e+01 2.10190932e+02 3.58740354e+01 -3.70987385e+00 2.07882596e+02 -14.7450 -0.0007 0.0005 0.0009 2.3670 6.2245 21.2418 21.8926 26.8540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2145 21.6179 26.5007 50.6471 54.0900 79.8176 92.5939 108.2903 123.8298 131.2869 150.0734 187.6074 217.1466 230.6202 244.2599 248.9823 276.3131 281.3716 286.7850 294.7440 297.4526 319.1270 331.3092 353.0093 370.9985 392.9466 401.6152 420.1857 434.3277 462.0875 467.9089 472.8601 499.6712 533.9547 542.9212 544.6496 575.8251 587.4368 632.9441 643.4628 660.0292 685.5118 707.7839 726.5096 766.9170 804.7277 828.2465 833.5965 842.9133 849.8448 856.6377 888.0682 907.8089 910.4176 922.7409 941.8219 943.4967 959.9330 971.4750 972.1086 988.2429 999.0151 1026.3751 1032.1567 1049.3802 1057.6900 1074.4373 1088.2212 1094.2181 1106.2869 1117.4116 1132.8377 1139.0632 1162.0563 1171.2199 1174.3244 1186.4751 1193.4983 1215.6600 1221.7873 1241.5348 1242.2479 1262.6680 1269.6995 1270.9834 1276.9788 1291.6036 1299.1397 1308.5700 1325.4841 1334.8422 1346.7680 1350.1336 1358.1846 1360.2954 1369.3745 1383.5325 1416.8284 1432.5085 1455.7264 1461.1360 1469.8867 1471.3443 1474.6372 1476.4025 1488.5523 1491.6131 1525.2445 1591.4189 1650.7042 2913.7360 2960.5619 2973.7696 2978.4293 2984.5081 2986.2266 2994.4174 3000.0983 3006.3726 3021.2797 3027.6717 3041.2111 3043.9297 3048.2535 3057.8207 3073.7020 3078.6321 3084.0097 3139.6125 3149.7474 3174.2595 3451.4164 8.1842 6.7842 10.4028 5.6644 5.2248 5.8736 5.1070 7.7082 4.0249 4.1995 3.6851 3.6452 2.0242 1.2751 3.5297 3.7261 3.7255 2.6244 3.3727 2.7426 2.3555 2.1187 2.8406 4.9222 4.7659 3.1537 6.0316 3.6872 3.3909 3.0622 3.9489 5.2578 3.6211 3.8086 5.5043 3.8824 3.0460 3.4276 4.9561 3.0300 3.0094 3.3761 2.8525 4.9020 2.8083 1.8884 1.6492 1.9624 9.2754 2.4695 2.1099 2.5254 2.0019 2.4067 2.0959 2.3012 14.8809 2.1001 1.4685 1.9318 1.7776 1.7009 2.0437 2.1588 2.2700 2.5852 2.1029 1.1769 1.9516 1.9148 1.5172 1.6260 1.9143 1.3540 1.5574 1.3902 1.9099 1.5995 1.5243 1.8946 2.0117 1.9271 1.4749 1.7949 1.6035 1.4273 1.4693 1.5064 1.5485 1.4082 1.5141 1.4684 1.5055 1.4791 3.8206 1.4623 1.2207 4.1108 1.0783 1.0849 1.4134 1.1387 1.3881 1.1496 1.0647 1.0755 1.1251 5.6382 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