Gaussian 09 GINC-KIMIK2030 CBGUSER 000178508 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 370.3009999999997 0 1 AuxInfo=1/0/N:19,28,27,25,23,22,18,21,16,17,15,10,30,24,11,14,12,8,13,9,6,7,20,29,26,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.2,29.2/rA:49NN2N2N2NC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s8;s9s11;s7;s13;s8;s9;s14s15;s12;s11;s1;s13;s14;s16;s1s2;s18s23;s2s3s20;s21;s22s27;s4s5s20;s3s4;s10;s10;s15;s16;s17;s18;s19;s19;s19;s21;s22;s23;s24;s25;s27;s28;s30;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12615.inp" -scrdir="/scratch/" chk=000178508.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178508 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R54 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 27 27 28 30 10 20 24 24 26 26 30 29 30 29 48 49 7 9 10 8 13 11 15 12 16 31 32 12 19 18 14 21 17 22 17 33 23 34 35 25 36 37 38 39 26 29 27 40 28 41 25 42 43 44 28 45 46 47 1.4628 1.3545 1.3591 1.3159 1.3715 1.3549 1.3504 1.3521 1.3543 1.4049 1.0054 1.0119 1.4184 1.408 1.5019 1.4165 1.441 1.4058 1.3976 1.4065 1.4057 1.0908 1.0848 1.4013 1.5069 1.4055 1.4193 1.4178 1.3965 1.4054 1.3908 1.0849 1.3952 1.0823 1.0886 1.3947 1.0836 1.091 1.0946 1.0945 1.3884 1.381 1.3976 1.0661 1.3914 1.0886 1.3908 1.0863 1.081 1.0861 1.386 1.0867 1.0857 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 20 24 26 29 29 29 48 7 7 9 6 6 8 7 7 11 6 6 12 1 1 1 6 6 31 8 8 12 9 9 11 7 7 14 13 13 17 8 8 17 9 9 23 14 14 15 12 12 25 11 11 11 37 37 38 1 1 26 13 13 27 14 14 28 16 16 25 1 1 2 18 18 23 2 2 3 21 21 28 22 22 27 4 4 5 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 27 27 27 28 28 28 29 29 29 30 30 30 20 24 24 26 30 30 48 49 49 9 10 10 8 13 13 11 15 15 12 16 16 6 31 32 31 32 32 12 19 19 11 18 18 14 21 21 17 22 22 17 33 33 23 34 34 15 35 35 25 36 36 37 38 39 38 39 39 26 29 29 27 40 40 28 41 41 25 42 42 2 43 43 23 44 44 3 20 20 28 45 45 27 46 46 5 20 20 4 47 47 126.8299 124.489 108.6811 104.6448 112.394 117.448 123.3534 117.8671 118.7489 122.9339 123.3695 113.6965 116.6363 124.1807 119.183 120.6601 119.9343 119.4056 119.1587 121.6691 119.1723 111.5163 105.484 116.5952 113.0951 113.9221 94.7971 121.7043 119.6213 118.6744 118.9068 119.4522 121.641 119.2206 124.1984 116.5809 119.9138 120.6479 119.4383 120.9346 123.7515 115.2855 120.8108 126.3499 112.7388 120.8137 120.6612 118.5239 120.7036 124.0102 115.2551 114.724 110.2386 112.1756 108.7822 101.0504 109.4522 104.0315 135.1523 120.8162 122.2108 129.1805 107.6632 121.0261 120.5475 118.4263 119.9426 120.1201 119.9311 111.5158 125.5323 122.9518 119.9185 120.0726 120.0058 126.172 111.1268 122.7012 119.9878 120.1566 119.8138 119.5465 120.1754 120.2758 120.2687 117.8077 121.9236 128.8329 115.6496 115.5176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 24 24 24 10 10 24 24 10 10 20 20 26 26 24 24 30 30 26 26 30 30 29 29 48 48 49 49 9 9 10 10 7 7 10 10 7 7 7 9 9 9 6 6 13 13 6 6 8 8 7 7 15 15 7 7 11 11 6 6 16 16 6 6 12 12 8 8 19 19 8 8 8 12 12 12 9 9 11 11 7 7 21 21 7 7 14 14 13 13 22 22 13 13 17 17 8 8 33 33 9 9 34 34 12 12 36 36 1 1 29 29 1 1 26 26 13 13 40 40 14 14 41 41 16 16 42 42 21 21 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 10 10 10 10 10 10 20 20 20 20 24 24 24 24 24 24 26 26 26 26 30 30 29 29 30 30 29 29 29 29 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 19 19 19 19 19 19 18 18 18 18 14 14 14 14 21 21 21 21 17 17 17 17 22 22 22 22 17 17 17 17 23 23 23 23 25 25 25 25 26 26 26 26 29 29 29 29 27 27 27 27 28 28 28 28 25 25 25 25 28 28 28 28 6 31 32 6 31 32 26 29 26 29 2 43 2 43 1 43 3 20 2 20 4 47 5 20 3 47 4 20 4 20 8 13 8 13 12 16 12 16 1 31 32 1 31 32 11 15 11 15 14 21 14 21 12 19 12 19 17 33 17 33 11 18 11 18 23 34 23 34 9 18 9 18 37 38 39 37 38 39 25 36 25 36 17 22 17 22 27 40 27 40 15 35 15 35 28 41 28 41 14 35 14 35 25 42 25 42 23 44 23 44 2 3 2 3 4 5 4 5 28 45 28 45 27 46 27 46 18 44 18 44 22 46 22 46 -179.9933 56.8635 -46.7717 0.0028 -123.1404 133.2244 179.9993 0.0076 0.0026 -179.989 179.9978 -0.1265 -0.0054 179.8702 0.0057 -179.8737 179.982 -0.004 -179.9957 -0.0113 0.0031 -179.998 179.9908 -0.0133 0.0094 -179.9895 178.0141 -1.9816 0.0569 -179.9388 0.0044 -179.9966 179.9427 -0.0583 -0.0079 179.9966 -179.9516 0.0529 90.0523 -151.2566 -44.4811 -90.0042 28.6868 135.4624 0.001 179.992 -179.998 -0.007 -179.9991 0.0016 -0.0002 -179.9994 -0.003 179.9874 -179.994 -0.0035 0.0092 -177.9595 -179.9998 2.0315 0.0058 -179.9988 -179.9987 -0.0032 179.9947 3.9128 -0.0007 -176.0826 -0.0005 -179.9958 -179.991 0.0136 153.2596 -83.5409 38.7056 -26.7497 96.4498 -141.3037 0.0046 177.8787 179.9999 -2.126 0.0055 -179.9982 -179.9953 0.0011 -179.9987 -12.5537 0.0021 167.4471 -0.0035 179.5769 -179.9999 -0.4195 -0.0068 -179.8726 179.9895 0.1238 -0.0039 -179.5931 178.1283 -1.4609 0.0034 -179.0896 176.5824 -2.5106 -0.0019 179.3549 -178.0535 1.3033 0.0008 -179.9857 179.9939 0.0074 179.9964 -0.0078 0.0058 -179.9984 0.0004 177.6446 -169.8139 7.8302 0.0093 -179.4404 179.8779 0.4282 -0.0021 -179.3593 179.0927 -0.2645 -0.0061 179.443 -177.6584 1.7908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 294 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 49 49 49 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= 123943 LenC2= 20442 LenP2D= 63615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 6.46D-05 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00326 0.00888 0.01364 0.01410 0.01565 0.01605 0.01629 0.01685 0.01811 0.01843 0.01931 0.01966 0.02014 0.02033 0.02047 0.02060 0.02066 0.02074 0.02083 0.02094 0.02106 0.02115 0.02160 0.02167 0.02175 0.02179 0.02191 0.02198 0.02205 0.02214 0.02239 0.02241 0.02287 0.02307 0.02322 0.02330 0.02340 0.02430 0.02493 0.02684 0.04416 0.05912 0.06865 0.06925 0.07280 0.10435 0.14662 0.15065 0.15667 0.15903 0.15968 0.15984 0.15993 0.15997 0.15999 0.16000 0.16003 0.16005 0.16008 0.16033 0.16059 0.16089 0.16188 0.16431 0.21857 0.21995 0.22295 0.22497 0.22623 0.22669 0.23272 0.23667 0.24226 0.24404 0.24522 0.24571 0.24704 0.24877 0.24948 0.24997 0.25035 0.25296 0.25698 0.25935 0.31714 0.32007 0.32692 0.34272 0.34429 0.34597 0.34927 0.34972 0.34981 0.35156 0.35226 0.35256 0.35276 0.35333 0.35446 0.35487 0.35654 0.35755 0.35870 0.36540 0.36830 0.37568 0.38616 0.40140 0.40569 0.40993 0.41066 0.41477 0.42627 0.43109 0.43482 0.43944 0.44704 0.44900 0.45190 0.45497 0.45656 0.45726 0.45952 0.46055 0.46225 0.46483 0.46823 0.46887 0.47256 0.47495 0.47720 0.51018 0.51143 0.52275 0.52856 0.54255 0.54552 0.60416 0.68584 0.87554 RFO step: Lambda=-1.57703681D-08. 1 2 0.00049836 0.00000020 0.00000022 0.00000015 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 R54 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 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1.96917 1.94377 1.93941 1.86912 1.86537 1.87195 1.84372 2.37229 2.06718 2.12713 2.10289 2.05057 2.11326 2.06953 2.09997 2.09401 2.09559 2.09342 1.98707 2.11679 2.17933 2.09383 2.09685 2.09249 2.20650 1.92206 2.15462 2.10379 2.08321 2.09592 2.07661 2.10509 2.10064 2.03328 2.06030 2.18960 2.23693 2.03422 2.01203 3.13715 1.02747 -1.00355 0.01160 -2.09808 2.15409 -3.12897 0.01329 -0.00063 -3.14156 3.13029 -0.01108 0.00204 -3.13933 -0.00251 3.13885 -3.13692 0.00201 3.13836 -0.00024 0.00340 -3.13939 3.14068 -0.00256 -0.00203 3.14074 -3.11249 0.03088 -0.00545 3.13793 -0.18238 2.99131 2.81361 -0.29589 0.06159 -3.06412 -2.94141 0.21607 1.83778 -2.34205 -0.29696 -1.44507 0.65828 2.70337 0.17312 -2.91153 -2.99849 0.20005 2.86059 -0.34713 -0.24892 2.82654 -0.03679 3.12445 3.04745 -0.07449 -0.02152 3.08303 -3.10746 -0.00291 0.07778 -3.10727 -3.07926 0.01888 3.11290 0.01739 -0.01315 -3.10866 -0.08852 3.09860 3.03295 -0.06312 -3.04661 -0.94398 1.14189 0.11502 2.21765 -1.97967 -0.01267 3.12530 3.08380 -0.06142 0.12114 -3.08744 -2.95905 0.11556 3.10820 -0.11274 -0.09791 2.96434 0.06230 -3.14046 -3.01282 0.06761 -0.05029 3.12252 3.02428 -0.08610 -0.11398 3.09011 3.06479 -0.01431 0.00029 -3.12241 3.09643 -0.02626 -0.00018 3.13540 -3.13820 -0.00261 -0.00084 3.13818 3.14023 -0.00393 -3.13708 0.00271 0.00524 -3.13816 0.01306 3.12996 -3.05146 0.06544 -0.03824 -3.13599 3.07160 -0.02615 0.00661 -3.12899 3.12933 -0.00627 0.05722 -3.12810 -3.05950 0.03836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.004158 0.000498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.214826e-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 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 27 27 28 30 10 20 24 24 26 26 30 29 30 29 48 49 7 9 10 8 13 11 15 12 16 31 32 12 19 18 14 21 17 22 17 33 23 34 35 25 36 37 38 39 26 29 27 40 28 41 25 42 43 44 28 45 46 47 1.4884 1.4086 1.4021 1.3435 1.4081 1.3717 1.3579 1.3694 1.3738 1.3823 1.0147 1.0187 1.4258 1.4394 1.5242 1.4629 1.4821 1.4246 1.4531 1.4568 1.4417 1.107 1.104 1.434 1.522 1.4415 1.4433 1.4314 1.4461 1.4259 1.3751 1.0923 1.3924 1.0939 1.0962 1.3922 1.0925 1.0979 1.1051 1.1068 1.4365 1.4249 1.4056 1.0912 1.4015 1.0965 1.4299 1.0951 1.0874 1.0951 1.4193 1.0952 1.0951 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 20 24 26 29 29 29 48 7 7 9 6 6 8 7 7 11 6 6 12 1 1 1 6 6 31 8 8 12 9 9 11 7 7 14 13 13 17 8 8 17 9 9 23 14 14 15 12 12 25 11 11 11 37 37 38 1 1 26 13 13 27 14 14 28 16 16 25 1 1 2 18 18 23 2 2 3 21 21 28 22 22 27 4 4 5 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 27 27 27 28 28 28 29 29 29 30 30 30 20 24 24 26 30 30 48 49 49 9 10 10 8 13 13 11 15 15 12 16 16 6 31 32 31 32 32 12 19 19 11 18 18 14 21 21 17 22 22 17 33 33 23 34 34 15 35 35 25 36 36 37 38 39 38 39 39 26 29 29 27 40 40 28 41 41 25 42 42 2 43 43 23 44 44 3 20 20 28 45 45 27 46 46 5 20 20 4 47 47 126.8536 127.3561 105.7856 104.5998 113.2156 118.6789 123.2018 116.7904 119.9784 120.2847 122.0779 117.1376 117.9101 124.2138 117.8515 121.6928 118.7553 119.4723 120.5394 121.1341 118.3205 115.3718 107.5605 108.3723 108.2249 109.2021 107.867 119.5092 119.0682 121.4127 119.0871 118.1574 122.7061 119.318 123.9084 116.6723 119.6676 120.489 119.7321 122.0541 118.7755 119.1373 121.7327 119.8133 118.4028 120.7804 118.4805 120.6448 121.8347 119.7678 118.3971 112.833 111.3732 111.1119 107.0923 106.8776 107.2517 105.6386 135.9207 118.4407 121.8748 120.4865 117.49 121.0804 118.5756 120.3196 119.9774 120.07 119.9438 113.8505 121.2823 124.8673 119.9691 120.1395 119.8905 126.4234 110.1253 123.4512 120.5381 119.3598 120.087 118.9816 120.6127 120.3576 116.4993 118.046 125.4546 128.1668 116.5514 115.2818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 24 24 24 10 10 24 24 10 10 20 20 26 26 24 24 30 30 26 26 30 30 29 29 48 48 49 49 9 9 10 10 7 7 10 10 7 7 7 9 9 9 6 6 13 13 6 6 8 8 7 7 15 15 7 7 11 11 6 6 16 16 6 6 12 12 8 8 19 19 8 8 8 12 12 12 9 9 11 11 7 7 21 21 7 7 14 14 13 13 22 22 13 13 17 17 8 8 33 33 9 9 34 34 12 12 36 36 1 1 29 29 1 1 26 26 13 13 40 40 14 14 41 41 16 16 42 42 21 21 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 10 10 10 10 10 10 20 20 20 20 24 24 24 24 24 24 26 26 26 26 30 30 29 29 30 30 29 29 29 29 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 19 19 19 19 19 19 18 18 18 18 14 14 14 14 21 21 21 21 17 17 17 17 22 22 22 22 17 17 17 17 23 23 23 23 25 25 25 25 26 26 26 26 29 29 29 29 27 27 27 27 28 28 28 28 25 25 25 25 28 28 28 6 31 32 6 31 32 26 29 26 29 2 43 2 43 1 43 3 20 2 20 4 47 5 20 3 47 4 20 4 20 8 13 8 13 12 16 12 16 1 31 32 1 31 32 11 15 11 15 14 21 14 21 12 19 12 19 17 33 17 33 11 18 11 18 23 34 23 34 9 18 9 18 37 38 39 37 38 39 25 36 25 36 17 22 17 22 27 40 27 40 15 35 15 35 28 41 28 41 14 35 14 35 25 42 25 42 23 44 23 44 2 3 2 3 4 5 4 5 28 45 28 45 27 46 27 46 18 44 18 44 22 46 22 179.7406 58.8682 -57.5033 0.6448 -120.2276 123.4008 -179.2922 0.7425 -0.039 -180.0044 179.3748 -0.6202 0.1266 -179.8683 -0.1559 179.8388 -179.7274 0.1249 179.8202 -0.0135 0.193 -179.877 179.9452 -0.1437 -0.1162 179.9531 -178.3326 1.7637 -0.3097 179.7866 -10.4503 171.3942 161.2059 -16.9496 3.5445 -175.549 -168.5136 12.3929 105.2988 -134.1902 -17.0147 -82.7959 37.7151 154.8905 9.8986 -166.8372 -171.8265 11.4377 163.8985 -19.8871 -14.258 161.9564 -2.0819 179.0465 174.6311 -4.2405 -1.2087 176.6775 -178.0185 -0.1323 4.4461 -178.0388 -176.4353 1.0798 178.3575 1.0008 -0.7557 -178.1124 -5.0827 177.5211 173.7617 -3.6346 -174.6164 -54.137 65.3675 6.5342 127.0137 -113.4819 -0.7214 179.0658 176.6979 -3.515 6.9567 -176.8887 -169.5277 6.6269 178.079 -6.4663 -5.6147 169.84 3.5521 -179.9564 -172.6319 3.8596 -2.8834 178.9053 173.2687 -4.9425 -6.5338 177.0508 175.5874 -0.828 0.0206 -178.8936 177.4133 -1.5009 -0.0129 179.6448 -179.8028 -0.1452 -0.0526 179.8049 179.92 -0.2225 -179.7422 0.1601 0.2957 -179.8019 0.7482 179.3331 -174.8366 3.7483 -2.1936 -179.6824 175.9867 -1.5021 0.377 -179.2815 179.2926 -0.3659 3.2826 -179.222 -175.2921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.3009999999997 AuxInfo=1/0/N:19,28,27,25,23,22,18,21,16,17,15,10,30,24,11,14,12,8,13,9,6,7,20,29,26,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.2,29.2/rA:49NN2N2N2NC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s8;s9s11;s7;s13;s8;s9;s14s15;s12;s11;s1;s13;s14;s16;s1s2;s18s23;s2s3s20;s21;s22s27;s4s5s20;s3s4;s10;s10;s15;s16;s17;s18;s19;s19;s19;s21;s22;s23;s24;s25;s27;s28;s30;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.211406 0.000000 3.466929 2.431135 0.000000 3.668887 4.081716 2.439533 0.000000 3.093281 4.708625 4.233076 2.391005 0.000000 2.450873 4.105546 5.883719 5.953069 4.619368 0.000000 3.346961 4.693912 6.600062 6.806138 5.525727 1.418408 0.000000 4.555033 5.616255 7.737043 8.132019 6.877290 2.412477 1.416540 0.000000 3.208806 4.596590 6.451689 6.622446 5.341704 1.408016 2.483137 2.820242 0.000000 1.462783 3.610102 4.852404 4.540883 3.124497 1.501853 2.571159 3.826819 2.436756 0.000000 4.992515 5.975122 8.171609 8.629360 7.375767 2.769950 2.452317 1.405806 2.418177 4.267282 0.000000 4.462681 5.541748 7.613549 7.980452 6.733234 2.427082 2.864724 2.451647 1.406543 3.748554 1.401318 0.000000 3.651284 4.917219 6.561198 6.666249 5.462367 2.526841 1.440998 2.464482 3.820465 3.054674 3.759139 4.305136 0.000000 4.994550 5.980957 7.674011 7.903875 6.779693 3.795679 2.467305 2.824555 4.949034 4.471819 4.230033 5.124884 1.419270 0.000000 5.660403 6.543228 8.669561 9.138236 7.928967 3.702298 2.436290 1.397555 4.217441 5.003832 2.420482 3.715737 2.816953 2.423699 0.000000 3.330309 4.684236 6.211438 6.231023 5.023169 2.456970 3.769199 4.225899 1.405686 2.755413 3.700081 2.425242 4.983802 6.222304 5.622974 0.000000 5.840704 6.701013 8.642431 9.039644 7.888003 4.235671 2.819565 2.426044 5.092753 5.261225 3.701371 4.876915 2.437519 1.396529 1.390760 6.472621 0.000000 5.488439 6.395439 8.421208 8.835376 7.647105 3.710567 4.270221 3.742239 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5.220492 6.229135 3.318141 5.382906 0.000000 2.114184 4.316624 5.285909 4.641886 3.049053 2.156077 2.670380 4.049068 3.408428 1.103986 4.844234 4.608624 2.682090 3.940943 4.963476 3.949867 4.910646 5.853634 6.311352 2.878879 2.413616 4.662743 5.329954 3.293256 6.154120 4.120106 3.482220 4.482803 3.306078 5.391115 1.787196 0.000000 7.029310 8.421160 10.445688 10.514272 8.987780 4.656380 3.494274 2.198410 4.913786 5.989294 2.694777 4.120646 3.957836 3.438666 1.092347 6.325968 2.132364 5.115433 2.464084 8.355029 5.365523 4.609134 6.972674 7.147725 6.449922 9.101383 6.162090 5.858707 9.200455 10.995161 6.530095 5.978690 0.000000 2.633653 3.883267 5.267743 5.387634 4.565577 2.744496 4.161432 4.938401 2.200755 2.522160 4.686116 3.484744 5.210248 6.558375 6.360985 1.093922 7.020906 3.914208 6.041475 3.465831 5.310467 7.667482 2.141152 2.987072 3.426891 4.110974 6.628421 7.706516 4.306073 5.719332 2.098863 3.592030 7.070442 0.000000 7.280352 8.707747 10.427330 10.300933 8.784395 5.386312 3.984126 3.470427 6.210428 6.315179 4.635565 5.908807 3.481066 2.191980 2.151608 7.632437 1.096222 7.156079 4.867290 8.403349 4.631827 2.691089 8.586073 7.552302 8.375763 9.193362 4.875343 4.087228 9.069717 10.842274 7.033196 5.891926 2.465819 8.106785 0.000000 6.706643 7.664885 9.796370 10.222879 9.055316 4.705439 4.999380 4.184100 3.481580 5.997786 2.771553 2.198933 6.438426 7.069099 5.162434 3.913345 6.492398 1.092543 2.658095 8.005485 7.464862 8.490369 3.425724 6.528871 2.139812 8.501823 8.802875 9.270921 9.011772 10.498347 5.980698 6.780621 5.038316 5.006116 7.293144 0.000000 7.309508 8.420489 10.627703 10.970741 9.629122 4.960925 4.712459 3.471830 4.155551 6.427294 2.195117 2.706681 5.975436 6.233239 3.971282 5.081585 5.345813 2.563556 1.097854 8.691842 7.217285 7.618815 4.989297 7.188683 3.890686 9.274603 8.421108 8.610562 9.686056 11.315392 6.604775 6.974905 3.538425 6.137361 5.961048 1.868601 0.000000 7.295134 8.340689 10.606958 11.021809 9.719143 4.935120 4.218460 2.820700 4.593968 6.451054 2.182596 3.348630 5.168341 5.128194 2.803695 5.811160 4.092333 3.819656 1.105120 8.701023 6.466586 6.414465 6.064146 7.111860 5.200802 9.244877 7.503869 7.498556 9.737948 11.333452 6.892540 6.806888 2.221373 6.754695 4.577753 3.409540 1.771936 0.000000 7.403716 8.848298 10.913765 10.953954 9.355226 4.871917 4.277298 2.893377 4.483515 6.286304 2.180577 3.269400 5.321658 5.269053 2.894440 5.654497 4.186234 3.715272 1.106780 8.766858 6.702642 6.590097 5.892349 7.535220 5.051752 9.544307 7.764874 7.725466 9.610352 11.461110 6.501270 6.569609 2.278395 6.600598 4.651084 3.352570 1.770817 1.780937 0.000000 2.339143 3.554388 4.856406 4.990600 4.261899 2.867463 2.829289 4.227697 4.193380 2.442155 5.230175 5.214555 2.196477 3.444901 4.947318 4.894906 4.665314 6.519789 6.644143 3.079258 1.091207 3.899545 6.242441 2.731996 6.954049 3.711931 2.140697 3.421695 3.930167 5.303894 3.508901 2.102158 6.020808 4.605314 5.599097 7.362417 7.383245 6.820243 7.097950 0.000000 7.124990 8.428489 9.738591 9.485349 8.168341 5.981345 4.698038 4.921358 7.177701 6.409187 6.311346 7.326980 3.473560 2.175126 4.053971 8.473274 2.685272 8.718182 6.932358 7.944860 3.909337 1.096455 9.653358 7.494073 9.763249 8.689710 3.430146 2.172091 8.425515 10.020030 7.254610 5.685502 4.730351 8.657017 2.425426 9.078354 8.019405 6.694001 6.847914 4.994127 0.000000 5.019091 5.679862 7.097757 7.453613 6.802574 4.667616 5.927435 6.208085 3.465814 4.901660 5.394575 3.961912 7.223059 8.448444 7.632846 2.160095 8.594133 3.432679 6.334458 5.758424 7.559468 9.702012 1.095074 4.991021 2.192484 6.109414 8.929703 9.923292 6.548415 7.633860 4.386898 5.962535 8.065626 2.461618 9.639472 4.322497 5.993332 7.130677 6.946255 6.916044 10.614556 0.000000 2.175212 2.158226 4.534020 5.618091 5.416124 2.702311 3.424422 4.367709 3.008854 2.881005 4.591293 3.975558 3.986302 5.315517 5.581548 3.224142 5.986173 4.831734 5.962567 3.277563 3.777309 6.236316 4.235809 1.087402 4.948351 3.235312 4.981355 6.116597 4.672636 5.490373 3.619699 3.647915 6.417144 3.092427 7.039258 5.719223 6.311275 6.188396 6.766979 2.975855 7.251161 4.803157 0.000000 6.658082 7.359133 9.200824 9.673407 8.782903 5.399241 6.245336 5.922961 3.960243 6.241802 4.681482 3.466930 7.705587 8.653817 7.163643 3.432599 8.383208 2.160741 5.030875 7.705023 8.425477 10.041405 2.191963 6.466491 1.095139 8.071496 9.829399 10.575395 8.629102 9.862366 5.923575 7.228059 7.258046 4.323046 9.307610 2.461755 4.325733 5.805370 5.657951 8.026089 10.790937 2.522270 5.886177 0.000000 4.521461 5.304678 5.888345 5.758358 5.253139 5.162011 4.733776 5.957015 6.558593 4.650263 7.204120 7.464496 3.462785 3.919761 6.172031 7.315174 5.356301 8.834750 8.468374 4.698064 2.164451 3.424292 8.677001 4.908196 9.365738 5.171501 1.095198 2.184589 5.056064 6.080086 5.591611 3.903075 7.230985 6.967908 5.949270 9.602035 9.348476 8.481788 8.781036 2.447147 4.339002 9.335384 5.242268 10.444932 0.000000 6.587412 7.607004 8.401235 8.101152 7.190971 6.388079 5.458618 6.255259 7.780183 6.277723 7.666116 8.345295 3.977668 3.456298 5.872044 8.832950 4.654127 9.779978 8.626481 7.005930 3.444731 2.174051 10.156437 6.995671 10.586823 7.612005 2.187380 1.095064 7.302294 8.554870 7.184619 5.409599 6.770322 8.713113 4.781189 10.356256 9.652496 8.479563 8.717754 4.319169 2.512798 10.970486 7.068425 11.667092 2.522057 0.000000 5.161003 4.548251 2.090323 2.090169 4.429865 7.687604 8.593085 9.992504 8.309282 6.354304 10.494810 9.728917 8.424021 9.686051 11.044973 7.762060 10.920717 10.475371 12.005374 3.792849 7.273344 9.883475 8.694008 5.442155 10.032466 3.273586 7.554579 8.920602 3.322906 1.094239 6.435213 6.444522 12.074695 6.728317 11.862289 11.541894 12.393725 12.415696 12.554949 6.315001 10.936596 8.525694 6.508483 10.813314 6.866717 9.330078 0.000000 3.070149 5.028353 4.923446 3.286382 1.014718 4.146377 4.942412 6.234062 5.000756 2.710499 6.841538 6.338768 4.943311 6.070507 7.158601 4.943932 7.070623 7.341944 8.289084 2.782119 4.408588 6.548697 6.171240 4.459435 7.282230 4.192420 5.068893 6.109745 2.115745 4.461275 2.401858 2.329668 8.127789 4.195707 7.977596 8.352544 8.831151 8.923870 8.462799 3.930101 7.521365 6.459847 5.195938 8.250955 5.098141 6.812374 5.361776 0.000000 4.245676 5.686579 4.751306 2.472739 1.018662 5.818674 6.628096 7.962559 6.620789 4.321351 8.575193 8.006264 6.488275 7.575441 8.862725 6.362447 8.680009 8.933688 10.035211 3.376811 5.716488 7.851574 7.495212 5.502491 8.725122 4.510805 6.104856 7.184504 2.053679 3.842976 4.003103 3.967557 9.852911 5.460838 9.545256 9.974175 10.552328 10.660492 10.221712 5.158394 8.808380 7.590648 6.415536 9.632739 5.846531 7.705054 4.471286 1.760768 0.000000 0.2105482 0.1294509 0.0885969 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= 324 324 324 324 324 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 123943 LenC2= 20141 LenP2D= 62325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 9.77D-05 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 322 323 323 323 323 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1235.75848432870 -1235.82439617091 -0.065911842210 -1235.98078245448 -0.156386283575 -1235.50027643925 0.480506015229 -1236.10603932019 -0.605762880938 -1236.13639810368 -0.030358783487 -1236.14081364774 -0.004415544063 -1236.14148144739 -0.000667799649 -1236.14150089917 -0.000019451779 -1236.14150746417 -0.000006565004 -1236.14150608500 0.000001379172 -1236.14135883854 0.000147246463 -1236.14140525077 -0.000046412231 -1236.14140471736 0.000000533408 -1236.14140532279 -0.000000605427 -1236.14140532685 -0.000000004058 -1236.14140532839 -0.000000001542 -1236.14140532860 -0.000000000216 -1236.14140532862 -0.000000000011 -1236.14140532874 -0.000000000125 -1236.14140533 20 1.232470074895e+03 -8.383801929994e+03 3.159827012518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 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. -2.79096783e+00 -1.32867536e-01 2.21464140e+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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044005512 -0.013147074 0.039498099 0.006922248 0.003536191 -0.038051237 0.013295290 0.000119582 -0.006803087 0.003650539 -0.001747755 0.020321790 0.017948922 -0.000377407 -0.012936065 0.014034098 -0.013186034 0.014192494 0.022526092 0.016689614 0.007610372 -0.008027393 0.024049684 -0.001199475 0.013587290 -0.009876789 0.005409725 0.002463185 0.015531959 0.018389674 -0.022260460 0.001765766 -0.003156349 -0.018047107 -0.000452264 -0.005597821 0.017926866 0.001735293 0.007114196 0.011992992 -0.011811321 0.006491149 -0.013931766 -0.050343358 -0.010437520 0.008601416 0.037651440 0.000811319 -0.035718223 0.023264906 -0.010667273 0.000032447 0.033531046 -0.000173794 -0.008935975 -0.003556263 0.005952382 -0.002739103 -0.000286963 0.004397748 0.014915478 -0.022507718 -0.008346513 0.004501787 -0.014597918 0.000649361 0.020503425 -0.006754478 0.007094055 -0.018802620 0.001072368 -0.018975466 -0.024861356 0.001979846 -0.007538705 0.027150127 0.000884689 -0.026587528 0.003843600 0.005866644 0.002899146 -0.009978472 -0.020811908 -0.001878308 0.000287853 -0.002524765 0.037784722 0.012553210 0.000390563 -0.014565750 -0.007932006 0.018917811 -0.000540896 -0.000356370 -0.021589369 -0.007204276 -0.003296769 0.007000049 -0.000175057 0.005192103 -0.009232317 0.001403878 -0.000817714 -0.005499727 -0.000652718 -0.006183993 -0.005193288 -0.001964248 0.004013766 0.009602661 -0.000839141 -0.004051541 -0.000219883 -0.007281727 -0.001342612 -0.009014100 -0.003011608 0.000595813 0.017407444 0.001289488 -0.005716921 -0.001106496 -0.002459178 0.004412469 0.003919833 0.001617663 -0.004106744 -0.000170991 0.003884799 -0.003099442 0.005574100 -0.000697868 0.005611061 0.000508207 0.001638121 0.001294567 -0.006858311 -0.000153845 0.007198206 -0.000287149 -0.000525826 -0.006231634 0.000576597 0.001072665 0.005388885 -0.000422645 0.002898432 0.050343358 0.013633095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1236.19908188991 -1236.19909293057 -0.000011040659 -1236.19909292430 0.000000006273 -1236.19909297575 -0.000000051456 -1236.19909301563 -0.000000039875 -1236.19909301812 -0.000000002491 -1236.19909301826 -0.000000000145 -1236.19909301827 -0.000000000002 -1236.19909301831 -0.000000000042 -1236.19909302 9 1.230134861264e+03 -8.243183498413e+03 3.091008015137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 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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57.408562 57.407125 57.401221 57.407538 57.397766 57.407533 57.399895 57.401490 57.411126 57.404400 57.407472 57.397693 57.410836 57.401545 57.401478 57.403184 57.392355 57.407696 57.401494 57.395430 57.389418 57.381184 57.399965 57.386948 80.071212 80.069948 80.071194 80.071321 80.068309 1.230134861264D+03 PT21666.900S 2017-09-13T17:32:38.000+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 47 48 49 N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.119877 0.012927 0.044944 -0.021783 -0.650558 0.115212 0.121791 0.399947 0.270518 -0.811673 -0.120543 0.356894 0.148142 0.498239 -0.486874 -0.378001 -0.586129 -0.445480 -0.833668 0.182088 -0.275144 -0.477050 -0.305156 -0.242167 -0.279639 -0.157129 -0.345851 -0.243697 0.106757 -0.425101 0.284041 0.297674 0.249547 0.241714 0.246957 0.244016 0.241329 0.250423 0.236718 0.231671 0.249318 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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 -0.204768 -0.026099 0.028676 -0.065309 -0.642440 0.104690 0.133717 0.316460 0.213549 -0.693830 -0.059021 0.319451 0.107651 0.425321 -0.431440 -0.367812 -0.519410 -0.443721 -0.828502 0.156340 -0.361203 -0.459038 -0.283752 -0.214267 -0.265143 -0.123565 -0.278653 -0.250539 0.152721 -0.394801 0.267549 0.290060 0.255349 0.264255 0.239279 0.231803 0.239206 0.242686 0.241223 0.279495 0.244971 0.236666 0.290800 0.234240 0.240450 0.235497 0.243368 0.339785 0.338059 0.00000 -3.14530397e+00 -5.18952077e-01 2.03800906e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9946 -1.3190 5.1801 9.6170 -185.9886 -153.1167 -181.9409 -8.7078 19.8003 2.4736 -12.3065 20.5653 -8.2588 -8.7078 19.8003 2.4736 -283.4106 -33.2288 50.9638 -49.8149 -36.0907 40.7778 -17.6824 -18.8644 -5.5229 24.6424 -9879.0579 -4992.1664 -916.4715 -222.1355 54.4653 -114.7862 48.6947 74.9923 55.9159 -2450.0764 -1992.1422 -1273.0134 44.8475 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-0.000000416 370.3009999999997 AuxInfo=1/0/N:19,28,27,25,23,22,18,21,16,17,15,10,30,24,11,14,12,8,13,9,6,7,20,29,26,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.2,29.2/rA:49NN2N2N2NC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s8;s9s11;s7;s13;s8;s9;s14s15;s12;s11;s1;s13;s14;s16;s1s2;s18s23;s2s3s20;s21;s22s27;s4s5s20;s3s4;s10;s10;s15;s16;s17;s18;s19;s19;s19;s21;s22;s23;s24;s25;s27;s28;s30;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000178508 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C25H19N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 370.3009999999997 0 1 AuxInfo=1/0/N:19,28,27,25,23,22,18,21,16,17,15,10,30,24,11,14,12,8,13,9,6,7,20,29,26,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.2,29.2/rA:49NN2N2N2NC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s8;s9s11;s7;s13;s8;s9;s14s15;s12;s11;s1;s13;s14;s16;s1s2;s18s23;s2s3s20;s21;s22s27;s4s5s20;s3s4;s10;s10;s15;s16;s17;s18;s19;s19;s19;s21;s22;s23;s24;s25;s27;s28;s30;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11500.inp" -scrdir="/scratch/" chk=000178508-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 000178508 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000038 0.126035 0.024705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.226808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2685.8415572080 338 796 338 102 102 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.3009999999997 AuxInfo=1/0/N:19,28,27,25,23,22,18,21,16,17,15,10,30,24,11,14,12,8,13,9,6,7,20,29,26,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.2,29.2/rA:49NN2N2N2NC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s8;s9s11;s7;s13;s8;s9;s14s15;s12;s11;s1;s13;s14;s16;s1s2;s18s23;s2s3s20;s21;s22s27;s4s5s20;s3s4;s10;s10;s15;s16;s17;s18;s19;s19;s19;s21;s22;s23;s24;s25;s27;s28;s30;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300926 0.000000 3.587700 2.481548 0.000000 3.778976 4.148920 2.456974 0.000000 3.241925 4.827156 4.252154 2.339919 0.000000 2.546031 4.337050 6.112057 6.130094 4.840112 0.000000 3.556224 5.176129 7.012655 7.043200 5.689348 1.425836 0.000000 4.881201 6.346951 8.347588 8.455499 7.038880 2.474997 1.462855 0.000000 3.310742 4.770667 6.671400 6.849865 5.659854 1.439425 2.484950 2.846290 0.000000 1.488353 3.732342 4.991832 4.669610 3.328970 1.524151 2.581528 3.876376 2.529108 0.000000 5.340308 6.674178 8.784789 9.005387 7.636428 2.887010 2.521774 1.424650 2.491937 4.387686 0.000000 4.694626 5.957143 8.023618 8.300116 7.058756 2.515045 2.899851 2.469485 1.456842 3.874892 1.433956 0.000000 3.854107 5.372833 6.967744 6.906116 5.619772 2.570206 1.482070 2.522345 3.869141 3.091639 3.842229 4.374074 0.000000 5.288572 6.735122 8.295992 8.161827 6.787223 3.842967 2.524784 2.889832 5.005643 4.467163 4.313396 5.203565 1.443317 0.000000 6.059545 7.501547 9.450354 9.485356 7.992954 3.787013 2.509334 1.453127 4.292296 5.039421 2.485616 3.794813 2.866130 2.453054 0.000000 3.301822 4.522340 6.202137 6.414669 5.448593 2.509254 3.808017 4.287533 1.441690 2.896146 3.795935 2.488704 5.070968 6.315624 5.732071 0.000000 6.226618 7.684054 9.442823 9.359571 7.872530 4.296105 2.889154 2.474584 5.147308 5.261410 3.755359 4.940661 2.498106 1.446097 1.375129 6.562919 0.000000 5.683890 6.704167 8.764024 9.147040 8.012547 3.811774 4.338578 3.808928 2.486403 5.008576 2.523453 1.441475 5.810722 6.618625 5.008296 2.821112 6.249527 0.000000 6.855971 8.089164 10.266413 10.525443 9.115115 4.406545 3.902632 2.540283 3.900331 5.899184 1.521993 2.578312 5.054735 5.191662 2.881390 5.062273 4.254440 3.008371 0.000000 1.408626 2.331972 2.473310 2.395991 2.495195 3.897351 4.861588 6.236537 4.623603 2.591199 6.732164 6.044859 4.933472 6.313519 7.354343 4.364809 7.389606 6.954358 8.250681 0.000000 3.301395 4.616063 5.910728 5.870588 4.881521 3.109320 2.571459 3.845965 4.512161 2.995388 5.054353 5.326391 1.431401 2.446803 4.278126 5.448048 3.771591 6.719997 6.361631 4.086577 0.000000 6.041895 7.355204 8.656447 8.435287 7.169963 5.041728 3.836319 4.313652 6.307867 5.382064 5.735987 6.606965 2.490957 1.425933 3.740715 7.548666 2.483908 8.029089 6.561839 6.853350 2.813519 0.000000 4.600145 5.479895 7.148516 7.486593 6.636341 3.788657 4.958841 5.140390 2.475664 4.284989 4.299515 2.866896 6.314791 7.480920 6.556248 1.392410 7.551725 2.443741 5.266872 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5.382906 0.000000 2.114183 4.316624 5.285909 4.641886 3.049052 2.156077 2.670381 4.049067 3.408428 1.103985 4.844234 4.608624 2.682090 3.940943 4.963476 3.949867 4.910646 5.853634 6.311353 2.878879 2.413617 4.662744 5.329954 3.293255 6.154120 4.120106 3.482220 4.482804 3.306078 5.391116 1.787196 0.000000 7.029309 8.421160 10.445688 10.514272 8.987780 4.656380 3.494274 2.198410 4.913786 5.989294 2.694777 4.120646 3.957836 3.438666 1.092347 6.325968 2.132363 5.115433 2.464084 8.355029 5.365523 4.609134 6.972674 7.147725 6.449921 9.101383 6.162090 5.858708 9.200455 10.995162 6.530096 5.978690 0.000000 2.633652 3.883267 5.267742 5.387634 4.565576 2.744495 4.161432 4.938401 2.200755 2.522159 4.686116 3.484744 5.210248 6.558375 6.360984 1.093922 7.020906 3.914208 6.041475 3.465831 5.310467 7.667482 2.141153 2.987072 3.426892 4.110973 6.628421 7.706516 4.306072 5.719332 2.098862 3.592029 7.070442 0.000000 7.280352 8.707747 10.427329 10.300933 8.784394 5.386313 3.984126 3.470426 6.210428 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3.348631 5.168341 5.128194 2.803695 5.811161 4.092332 3.819657 1.105121 8.701023 6.466586 6.414465 6.064147 7.111859 5.200802 9.244877 7.503868 7.498556 9.737947 11.333452 6.892541 6.806889 2.221373 6.754695 4.577753 3.409541 1.771937 0.000000 7.403715 8.848298 10.913764 10.953954 9.355226 4.871917 4.277299 2.893378 4.483515 6.286304 2.180577 3.269400 5.321658 5.269053 2.894440 5.654497 4.186234 3.715273 1.106781 8.766859 6.702642 6.590098 5.892349 7.535220 5.051752 9.544307 7.764874 7.725467 9.610351 11.461111 6.501271 6.569609 2.278395 6.600599 4.651084 3.352571 1.770817 1.780938 0.000000 2.339143 3.554388 4.856406 4.990600 4.261898 2.867463 2.829290 4.227696 4.193380 2.442156 5.230175 5.214555 2.196476 3.444901 4.947318 4.894906 4.665314 6.519789 6.644144 3.079258 1.091207 3.899545 6.242441 2.731997 6.954049 3.711931 2.140697 3.421695 3.930166 5.303894 3.508901 2.102158 6.020808 4.605314 5.599097 7.362417 7.383246 6.820243 7.097951 0.000000 7.124990 8.428489 9.738591 9.485349 8.168341 5.981345 4.698038 4.921358 7.177701 6.409188 6.311347 7.326980 3.473560 2.175126 4.053971 8.473274 2.685272 8.718182 6.932359 7.944859 3.909337 1.096455 9.653358 7.494073 9.763249 8.689710 3.430145 2.172091 8.425515 10.020030 7.254610 5.685502 4.730351 8.657016 2.425426 9.078354 8.019405 6.694001 6.847914 4.994127 0.000000 5.019090 5.679862 7.097757 7.453612 6.802574 4.667616 5.927435 6.208086 3.465813 4.901660 5.394575 3.961912 7.223059 8.448444 7.632845 2.160094 8.594133 3.432679 6.334458 5.758424 7.559468 9.702012 1.095073 4.991021 2.192484 6.109414 8.929703 9.923293 6.548414 7.633860 4.386898 5.962535 8.065626 2.461619 9.639472 4.322496 5.993332 7.130677 6.946255 6.916044 10.614556 0.000000 2.175211 2.158227 4.534019 5.618091 5.416123 2.702310 3.424422 4.367709 3.008854 2.881005 4.591293 3.975559 3.986302 5.315516 5.581548 3.224142 5.986173 4.831734 5.962566 3.277563 3.777308 6.236316 4.235809 1.087401 4.948350 3.235312 4.981354 6.116598 4.672635 5.490373 3.619698 3.647915 6.417144 3.092426 7.039258 5.719222 6.311275 6.188396 6.766979 2.975855 7.251160 4.803157 0.000000 6.658082 7.359133 9.200824 9.673407 8.782903 5.399241 6.245336 5.922962 3.960243 6.241803 4.681482 3.466930 7.705587 8.653818 7.163643 3.432600 8.383209 2.160741 5.030874 7.705024 8.425478 10.041405 2.191964 6.466491 1.095140 8.071497 9.829400 10.575396 8.629102 9.862367 5.923575 7.228060 7.258046 4.323047 9.307610 2.461755 4.325733 5.805371 5.657951 8.026090 10.790937 2.522270 5.886177 0.000000 4.521461 5.304678 5.888345 5.758358 5.253138 5.162011 4.733776 5.957015 6.558593 4.650263 7.204120 7.464497 3.462785 3.919761 6.172030 7.315174 5.356302 8.834751 8.468375 4.698064 2.164451 3.424292 8.677001 4.908196 9.365738 5.171501 1.095198 2.184589 5.056064 6.080086 5.591611 3.903075 7.230985 6.967907 5.949270 9.602035 9.348476 8.481788 8.781036 2.447146 4.339002 9.335383 5.242267 10.444933 0.000000 6.587412 7.607004 8.401235 8.101152 7.190971 6.388080 5.458618 6.255258 7.780183 6.277723 7.666116 8.345295 3.977668 3.456298 5.872044 8.832950 4.654127 9.779978 8.626481 7.005930 3.444731 2.174050 10.156437 6.995671 10.586823 7.612005 2.187380 1.095063 7.302294 8.554870 7.184619 5.409599 6.770322 8.713112 4.781188 10.356256 9.652496 8.479563 8.717754 4.319169 2.512798 10.970486 7.068425 11.667093 2.522057 0.000000 5.161003 4.548250 2.090323 2.090168 4.429864 7.687603 8.593085 9.992503 8.309282 6.354304 10.494810 9.728917 8.424021 9.686050 11.044973 7.762059 10.920717 10.475371 12.005374 3.792849 7.273344 9.883475 8.694007 5.442155 10.032466 3.273585 7.554579 8.920602 3.322906 1.094239 6.435212 6.444522 12.074695 6.728316 11.862288 11.541893 12.393724 12.415696 12.554949 6.315000 10.936595 8.525693 6.508483 10.813315 6.866716 9.330078 0.000000 3.070149 5.028353 4.923446 3.286382 1.014718 4.146377 4.942411 6.234061 5.000755 2.710499 6.841538 6.338768 4.943310 6.070506 7.158600 4.943931 7.070623 7.341944 8.289084 2.782119 4.408588 6.548697 6.171240 4.459435 7.282230 4.192420 5.068892 6.109744 2.115746 4.461276 2.401858 2.329668 8.127789 4.195707 7.977595 8.352543 8.831150 8.923870 8.462799 3.930101 7.521364 6.459847 5.195937 8.250955 5.098140 6.812374 5.361776 0.000000 4.245677 5.686578 4.751306 2.472739 1.018662 5.818674 6.628096 7.962558 6.620789 4.321351 8.575193 8.006264 6.488275 7.575441 8.862725 6.362446 8.680010 8.933688 10.035211 3.376811 5.716489 7.851575 7.495212 5.502491 8.725122 4.510805 6.104857 7.184505 2.053679 3.842976 4.003103 3.967557 9.852911 5.460838 9.545256 9.974175 10.552328 10.660492 10.221712 5.158394 8.808381 7.590648 6.415535 9.632739 5.846531 7.705054 4.471285 1.760768 0.000000 C25H19N5 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 0 370.3009999999997 AuxInfo=1/0/N:19,28,27,25,23,22,18,21,16,17,15,10,30,24,11,14,12,8,13,9,6,7,20,29,26,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,27.2,28.2,29.2/rA:49NN2N2N2NC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s6;s8;s9s11;s7;s13;s8;s9;s14s15;s12;s11;s1;s13;s14;s16;s1s2;s18s23;s2s3s20;s21;s22s27;s4s5s20;s3s4;s10;s10;s15;s16;s17;s18;s19;s19;s19;s21;s22;s23;s24;s25;s27;s28;s30;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2105482 0.1294509 0.0885969 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= 123943 LenC2= 20141 LenP2D= 62325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 9.77D-05 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 322 322 323 323 323 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1235.84729584987 -1235.87225498183 -0.024959131960 -1236.03346773701 -0.161212755181 -1235.65989187696 0.373575860054 -1236.17644392340 -0.516552046447 -1236.19349134660 -0.017047423201 -1236.19827789319 -0.004786546588 -1236.19887459099 -0.000596697801 -1236.19889261469 -0.000018023699 -1236.19889796169 -0.000005346992 -1236.19906952800 -0.000171566312 -1236.19911188848 -0.000042360485 -1236.19910842958 0.000003458899 -1236.19911224527 -0.000003815684 -1236.19911237456 -0.000000129297 -1236.19911237633 -0.000000001770 -1236.19911237645 -0.000000000112 -1236.19911237656 -0.000000000111 -1236.19911237654 0.000000000020 -1236.19911238 19 1.230134865405e+03 -8.243183541475e+03 3.091008006485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365992 IEndB= 365992 NGot= 939524096 MDV= 939289327 LenX= 939289327 LenY= 939174642 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523264 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= 730000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.54D+03 2.20D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 2.92D+02 2.94D+00. 147 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.63D+00 8.32D-02. 147 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.29D-03 2.60D-03. 113 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 3.55D-07 5.27D-05. 23 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 5.07D-11 1.09D-06. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 1.15D-14 8.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 727 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.063 -17.952 426.906 -1.469 6.179 184.694 792.382 -48.305 928.160 -0.499 35.270 398.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12708.200S 2017-09-13T18:25:52.000+02:00 -14.07616 -14.02978 -13.99464 -13.99403 -13.98839 -10.00165 -9.97160 -9.96870 -9.95905 -9.95400 -9.95131 -9.94284 -9.93915 -9.93806 -9.93635 -9.93631 -9.93449 -9.93300 -9.93120 -9.92156 -9.92098 -9.92060 -9.92033 -9.92030 -9.91999 -9.91964 -9.91890 -9.91870 -9.91850 -9.90880 -0.95483 -0.90181 -0.86206 -0.83152 -0.81889 -0.80130 -0.78586 -0.77139 -0.75341 -0.73723 -0.71159 -0.70543 -0.69134 -0.67832 -0.67188 -0.66765 -0.62341 -0.60944 -0.59631 -0.58657 -0.58410 -0.56612 -0.55375 -0.54963 -0.53141 -0.51503 -0.50811 -0.49474 -0.48534 -0.47434 -0.46732 -0.46283 -0.45998 -0.45004 -0.44315 -0.42782 -0.41729 -0.41299 -0.40757 -0.40530 -0.40479 -0.39784 -0.39653 -0.38780 -0.38332 -0.37828 -0.37050 -0.36630 -0.36500 -0.35981 -0.35585 -0.35113 -0.34633 -0.34341 -0.32500 -0.31583 -0.31527 -0.31257 -0.30040 -0.29825 -0.28667 -0.26772 -0.25850 -0.25140 -0.24363 -0.23908 -0.23490 -0.22058 -0.21744 -0.19788 -0.19434 -0.19365 -0.10727 -0.08174 -0.06151 -0.05245 -0.04132 -0.03769 -0.02129 -0.00577 0.00126 0.03256 0.04671 0.06988 0.07131 0.08250 0.08688 0.08989 0.09595 0.09846 0.09873 0.10304 0.11231 0.11500 0.11619 0.11999 0.12498 0.12814 0.13097 0.13348 0.13861 0.14173 0.14647 0.15552 0.16207 0.16670 0.16789 0.17192 0.17670 0.18327 0.18812 0.19591 0.20585 0.20817 0.21133 0.21470 0.21752 0.22333 0.22541 0.22919 0.23138 0.23416 0.24188 0.25029 0.25123 0.25584 0.26352 0.26721 0.27124 0.27369 0.27784 0.28085 0.28511 0.28923 0.29109 0.29507 0.30405 0.30741 0.31128 0.31389 0.32315 0.32922 0.33165 0.33321 0.33424 0.33702 0.34162 0.35014 0.35357 0.35521 0.35830 0.36141 0.36427 0.36770 0.36860 0.37076 0.37392 0.37843 0.38434 0.38694 0.38949 0.38989 0.39540 0.39896 0.40117 0.40507 0.41106 0.41390 0.41569 0.42172 0.42867 0.42977 0.43224 0.43983 0.44340 0.45377 0.46483 0.47174 0.47856 0.48482 0.49044 0.49154 0.49439 0.50722 0.51221 0.51690 0.52197 0.53839 0.54306 0.54511 0.55752 0.56412 0.56954 0.57186 0.58015 0.58760 0.59407 0.59794 0.60149 0.61837 0.62546 0.62737 0.63129 0.64611 0.64961 0.65573 0.66384 0.66981 0.67763 0.68116 0.69573 0.69739 0.70998 0.71850 0.73036 0.73733 0.74547 0.77001 0.78857 0.78958 0.80322 0.81576 0.82884 0.84082 0.84866 0.87007 0.87657 0.89179 0.89806 0.91078 0.92009 0.93318 0.94437 0.94945 0.95690 0.96566 0.97226 0.98013 0.98178 0.99779 1.00189 1.01348 1.02536 1.04160 1.04584 1.06873 1.07281 1.08972 1.10659 1.11820 1.12667 1.13998 1.14258 1.15827 1.16785 1.18031 1.18848 1.19704 1.21650 1.22375 1.23984 1.25277 1.26915 1.27445 1.30820 1.31926 1.32740 1.34599 1.36936 1.39067 1.40883 1.41922 1.45864 1.46679 1.48724 1.51356 1.55535 1.61789 22.27561 22.35950 22.42601 22.46093 22.47093 22.51180 22.52326 22.55789 22.56726 22.58091 22.58824 22.61064 22.61948 22.63363 22.65135 22.67263 22.67997 22.68513 22.70215 22.73793 22.76413 22.76671 22.78081 22.79586 22.83138 31.44704 31.49632 31.52084 31.55179 31.57724 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 N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.204659 -0.026070 0.028616 -0.065359 -0.642433 0.104468 0.133623 0.316339 0.213622 -0.693814 -0.058823 0.319305 0.107726 0.425281 -0.431407 -0.367924 -0.519307 -0.443556 -0.828553 0.156278 -0.361171 -0.459083 -0.283701 -0.214321 -0.265181 -0.123506 -0.278703 -0.250521 0.152752 -0.394770 0.267593 0.290064 0.255385 0.264303 0.239262 0.231753 0.239213 0.242702 0.241243 0.279491 0.244983 0.236654 0.290800 0.234250 0.240460 0.235494 0.243361 0.339783 0.338057 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 27 28 29 30 N N N N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.204659 -0.026070 0.028616 -0.065359 0.035406 0.104468 0.133623 0.316339 0.213622 -0.136156 -0.058823 0.319305 0.107726 0.425281 -0.176023 -0.103621 -0.280045 -0.211803 -0.105395 0.156278 -0.081679 -0.214100 -0.047048 0.076478 -0.030931 -0.123506 -0.038243 -0.015027 0.152752 -0.151408 0.00000 3.07498403e+00 4.72168693e-01 2.15361684e+00 3.96063246e+02 -1.79524407e+01 4.26905669e+02 -1.46934129e+00 6.17875645e+00 1.84694317e+02 -0.3805 -0.0009 -0.0007 0.0006 3.1958 7.4832 17.1937 33.4112 34.2923 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1458 33.4066 34.2873 55.5165 60.6736 94.2426 105.3794 124.0274 128.4091 142.3627 176.5920 192.1022 204.4281 205.7503 221.1033 276.8053 300.2624 304.7400 326.4030 339.3069 362.5802 364.8338 368.9498 391.3996 418.9009 446.2496 451.6852 484.6452 512.3089 514.9493 520.2094 521.0459 531.1905 538.6376 561.8417 565.8236 580.0979 588.0640 592.7309 607.6810 620.3140 636.9471 652.3639 670.7829 696.2612 705.2016 729.6082 743.7558 766.4969 771.0769 777.5028 784.0710 792.0818 813.4188 820.6138 840.1395 841.7828 844.2106 877.8138 889.2463 891.9695 922.5449 930.1837 957.8347 962.0035 964.5470 982.1888 991.6306 993.2756 999.2529 1020.1303 1028.2798 1037.1605 1048.6061 1054.4906 1070.1646 1080.9522 1101.0120 1113.7468 1154.6292 1183.7566 1184.0971 1188.7429 1190.3490 1219.1366 1229.5847 1237.8029 1250.6391 1252.7946 1273.9832 1294.1524 1296.5625 1304.6396 1315.7155 1336.0284 1346.8980 1349.8376 1366.8832 1380.1318 1387.8019 1393.4492 1401.6012 1416.7776 1418.1551 1429.9525 1432.6570 1436.5634 1454.2556 1471.4449 1482.2282 1499.8432 1502.5228 1511.8024 1516.6785 1548.2431 1561.8306 1567.3342 1588.0116 1612.4855 1617.2713 1622.7702 1631.8443 2977.4645 2985.2146 3035.1764 3056.0150 3125.2307 3125.7865 3130.5911 3134.4887 3140.8860 3147.5644 3161.9059 3162.5415 3162.9663 3175.0720 3175.6180 3186.2376 3241.3434 3546.9746 3706.3161 6.4209 4.7817 5.7848 3.1858 4.1863 4.2153 3.1517 3.9806 3.9799 1.6876 4.7862 4.2023 6.7038 5.2983 4.3280 4.6045 4.7409 6.2442 3.8885 3.8570 1.1837 3.9286 4.1706 2.6016 3.3190 4.3479 3.8708 5.4531 3.5744 6.2240 1.1796 5.3952 4.8696 4.8937 5.0835 3.8667 5.0016 3.6502 4.0804 4.1332 4.2846 6.2359 6.1048 9.3592 3.6384 4.6171 4.4545 2.9712 1.3763 3.4209 1.9662 2.9490 7.5856 3.4488 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