Gaussian 09 GINC-KIMIK2151 CBGUSER 000005387 EM64L-G09RevD.01 14-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 348.2938999999997 0 1 AuxInfo=1/0/N:24,14,26,25,23,21,10,11,8,9,12,22,19,17,18,16,13,15,20,7,5,4,6,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:48SO1O1NNNNCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5s8;s5s9;s4;s2s6s12;s5;s6;s6;s15;s7s16;s1s15;s3s7s17;s16;s1s17;s18;s19;s21;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s21;s7;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31320.inp" -scrdir="/scratch/" chk=000005387.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 000005387 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 32 16 16 14 14 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 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 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 2 2 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 19 21 21 22 23 23 24 24 24 25 25 26 19 22 13 20 8 9 12 10 11 14 13 15 16 18 20 41 10 27 28 11 29 30 31 32 33 34 13 35 36 37 38 39 17 19 18 21 20 22 23 24 25 40 42 26 43 44 45 46 26 47 48 1.7046 1.7018 1.2349 1.2329 1.4679 1.4681 1.4615 1.4681 1.468 1.4616 1.4107 1.4063 1.4319 1.4072 1.3764 1.0181 1.5326 1.0939 1.0994 1.5325 1.0986 1.0968 1.0986 1.097 1.0969 1.0985 1.5169 1.0951 1.0947 1.0957 1.096 1.0956 1.433 1.3864 1.4034 1.4149 1.4513 1.3859 1.4121 1.4851 1.3947 1.0888 1.0816 1.3923 1.0892 1.0944 1.0946 1.0989 1.3833 1.0856 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 9 10 10 11 13 13 15 18 18 20 4 4 4 10 10 27 4 4 4 11 11 29 5 5 5 8 8 31 5 5 5 9 9 33 4 4 4 13 13 35 2 2 6 5 5 5 37 37 38 6 6 17 6 6 18 15 15 20 7 7 16 1 1 15 3 3 7 16 16 25 1 1 17 18 18 26 19 19 19 44 44 45 21 21 26 23 23 25 1 4 4 4 5 5 5 6 6 6 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 22 9 12 12 11 14 14 15 16 16 20 41 41 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 13 35 36 35 36 36 6 12 12 37 38 39 38 39 39 17 19 19 18 21 21 20 22 22 16 23 23 15 24 24 7 17 17 25 40 40 17 42 42 26 43 43 44 45 46 45 46 46 26 47 47 25 48 48 91.1093 110.4108 110.8109 110.8063 110.4422 110.8006 110.8054 119.5763 123.926 115.9055 131.0593 114.9186 113.6005 110.8361 113.9533 110.325 106.0527 109.1016 106.3327 110.8566 110.914 109.7231 109.6396 108.316 107.2892 110.8535 110.9825 109.5758 109.6568 108.3366 107.3333 110.8765 109.7487 110.8868 108.3118 109.6119 107.3032 105.9667 111.2218 110.0653 111.5921 108.1947 109.7008 125.4341 117.4022 116.9261 110.5275 112.2484 110.5341 108.337 106.6585 108.3384 125.8203 123.2936 110.8567 125.1112 117.1854 117.6983 128.1734 111.3844 120.2995 126.6388 114.0792 119.2152 113.4144 116.5634 129.8369 120.0351 120.715 119.1063 122.2643 120.2723 117.4629 113.2178 119.2858 127.496 121.7597 120.297 117.9254 113.0911 112.0992 110.1158 111.9031 103.6897 105.3023 119.5147 120.117 120.3661 119.3426 120.2378 120.4137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 19 19 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 15 15 16 16 13 13 16 16 13 13 15 15 20 20 41 41 18 18 41 41 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 35 35 36 36 6 6 19 19 6 6 17 17 6 6 21 21 6 6 18 18 15 15 22 22 15 15 20 20 7 7 16 16 1 1 1 15 15 15 16 16 40 40 18 18 43 43 21 21 47 47 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 19 19 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 15 24 17 42 10 27 28 10 27 28 11 29 30 11 29 30 13 35 36 13 35 36 8 31 32 8 31 32 9 33 34 9 33 34 37 38 39 37 38 39 2 12 2 12 17 19 17 19 18 21 18 21 16 23 16 23 3 17 3 17 5 31 32 5 31 32 5 31 32 5 33 34 5 33 34 5 33 34 2 6 2 6 2 6 20 22 20 22 1 24 1 24 7 23 7 23 25 40 25 40 3 7 3 7 1 42 1 42 26 43 26 43 44 45 46 44 45 46 26 47 26 47 25 48 25 48 23 48 23 48 -1.2636 -176.8081 1.0916 -178.6832 -56.8126 -176.3393 64.1423 -179.9665 60.5067 -59.0116 56.7706 -65.2776 176.3641 179.9273 57.8791 -60.4793 -59.9956 61.4514 -176.7567 177.0791 -61.4739 60.318 -56.7106 65.4046 -176.2331 -179.8782 -57.763 60.5993 56.6701 176.2872 -65.3378 179.8349 -60.548 57.8269 -177.4552 61.4717 -59.6077 59.5872 -61.4858 177.4347 15.0414 -159.1911 -155.7627 30.0049 138.861 -38.9836 -49.6163 132.5391 -138.2538 40.9125 50.6348 -130.1989 -25.2122 157.8055 162.8339 -14.1484 -179.9637 -4.2892 -7.9263 167.7482 57.032 -65.8538 177.2949 -178.8059 58.3083 -58.5429 -64.6434 172.4707 55.6195 -56.9453 -177.4193 65.8043 65.8443 -54.6297 -171.406 -177.3785 62.1476 -54.6288 -30.004 144.7043 -151.2125 23.4957 88.0096 -97.2822 -2.7438 -178.3527 175.3283 -0.2806 179.2361 -5.9556 1.1062 175.9145 -3.0885 173.7546 177.749 -5.4078 -175.6493 4.6291 3.5805 -176.1411 -150.8258 33.53 24.4377 -151.2065 -0.6605 179.0919 -176.6629 3.0895 -178.8452 -0.418 3.929 -177.6438 147.9272 -84.4254 32.4504 -26.746 100.9014 -142.2227 0.0116 179.4853 179.7405 -0.7857 -0.2698 178.8529 -178.7329 0.3898 -1.6942 179.1846 178.8334 -0.2878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 288 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 48 48 48 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= 20910 NPrTT= 105722 LenC2= 17818 LenP2D= 54933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.02D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00562 0.00664 0.00878 0.00895 0.00943 0.01077 0.01145 0.01426 0.01554 0.01666 0.01691 0.01767 0.01803 0.01845 0.01919 0.01942 0.01975 0.02013 0.02047 0.02067 0.02131 0.02187 0.02219 0.02236 0.02263 0.02508 0.02842 0.02998 0.03747 0.04245 0.04321 0.04618 0.04689 0.04844 0.05006 0.05457 0.05714 0.06146 0.06183 0.06523 0.07091 0.07218 0.07475 0.07542 0.07700 0.08846 0.08905 0.09006 0.09046 0.09076 0.09593 0.10127 0.12656 0.13315 0.14358 0.15272 0.15672 0.15742 0.15828 0.15960 0.15996 0.15999 0.16000 0.16000 0.16005 0.16013 0.16066 0.16231 0.16334 0.18562 0.19225 0.20343 0.20639 0.21993 0.22535 0.22963 0.23487 0.24058 0.24617 0.24795 0.25001 0.25051 0.25591 0.26119 0.26892 0.27894 0.29072 0.29726 0.30469 0.32774 0.33362 0.33764 0.33828 0.33842 0.33852 0.33939 0.33979 0.34019 0.34030 0.34059 0.34094 0.34125 0.34163 0.34172 0.34192 0.34307 0.34330 0.34451 0.34553 0.34898 0.34956 0.35227 0.35331 0.35519 0.35801 0.36001 0.36141 0.36505 0.36907 0.37433 0.39092 0.40645 0.40769 0.41422 0.43066 0.43915 0.44568 0.44848 0.45575 0.46006 0.46772 0.47216 0.48254 0.48485 0.59479 0.87174 0.89378 RFO step: Lambda=-3.92038189D-07. 1 2 3 0.00206089 0.00000398 0.00000000 0.00000262 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 3.42436 3.36708 2.37847 2.39826 2.80994 2.80543 2.76960 2.80361 2.79922 2.78723 2.68780 2.71579 2.73312 2.68595 2.66928 1.93947 2.90164 2.08179 2.11612 2.90494 2.11622 2.09200 2.11517 2.09013 2.09126 2.11774 2.91563 2.12386 2.08995 2.08859 2.11699 2.08801 2.74905 2.62035 2.69039 2.67164 2.80618 2.62101 2.68506 2.83142 2.66510 2.07043 2.05549 2.66209 2.07241 2.08754 2.08891 2.08553 2.67405 2.06819 2.06929 1.59042 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2.08114 2.11089 2.06749 2.10478 1.95276 2.10923 2.22091 2.10891 2.07949 2.09464 1.91697 1.92729 1.95616 1.86528 1.89228 1.90328 2.08280 2.09744 2.10293 2.09647 2.08756 2.09890 0.00369 3.09593 -0.00124 -3.11895 -0.99820 -3.08621 1.10718 3.07864 0.99063 -1.09917 1.00327 -1.10408 3.09651 -3.05176 1.12407 -0.95853 -1.16418 0.97526 3.00934 2.92118 -1.22257 0.81152 -1.01306 1.09880 -3.10708 3.06876 -1.10257 0.97473 1.01304 3.10679 -1.09745 -3.06779 -0.97404 1.10490 -3.07847 1.09557 -1.01044 1.02344 -1.08570 3.09148 0.18696 -2.91536 -3.08728 0.09358 1.96033 -1.12777 -1.05718 2.13790 -1.90895 1.23884 1.10418 -2.03122 -0.75655 2.41829 2.72190 -0.38644 -2.85793 0.25494 -0.04015 3.07271 1.00324 -1.13803 3.09047 3.08263 0.94136 -1.11332 -1.12256 3.01935 0.96467 -1.01020 -3.09818 1.13023 1.12880 -0.95918 -3.01395 -3.09890 1.09631 -0.95846 -0.02615 3.07468 -2.22118 0.87965 2.07615 -1.10621 0.00356 -3.08829 3.09637 0.00453 3.08595 -0.00092 -0.00529 -3.09216 -0.02738 3.08083 3.10803 -0.06695 -3.08244 0.05181 0.06532 -3.08363 -2.72200 0.44962 0.36629 -2.74528 -0.00146 3.11437 -3.09692 0.01892 3.13242 -0.02697 0.02280 -3.13659 2.66278 -1.56758 0.55819 -0.53885 1.51398 -2.64344 -0.01793 3.12914 3.13117 -0.00494 0.02431 -3.14139 -3.09933 0.01816 -0.02696 3.13890 3.10914 -0.00819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000024 0.008138 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.559196e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 19 21 21 22 23 23 24 24 24 25 25 26 19 22 13 20 8 9 12 10 11 14 13 15 16 18 20 41 10 27 28 11 29 30 31 32 33 34 13 35 36 37 38 39 17 19 18 21 20 22 23 24 25 40 42 26 43 44 45 46 26 47 48 1.8121 1.7818 1.2586 1.2691 1.487 1.4846 1.4656 1.4836 1.4813 1.4749 1.4223 1.4371 1.4463 1.4213 1.4125 1.0263 1.5355 1.1016 1.1198 1.5372 1.1199 1.107 1.1193 1.106 1.1066 1.1207 1.5429 1.1239 1.106 1.1052 1.1203 1.1049 1.4547 1.3866 1.4237 1.4138 1.485 1.387 1.4209 1.4983 1.4103 1.0956 1.0877 1.4087 1.0967 1.1047 1.1054 1.1036 1.415 1.0944 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 19 8 8 9 10 10 11 13 13 15 18 18 20 4 4 4 10 10 27 4 4 4 11 11 29 5 5 5 8 8 31 5 5 5 9 9 33 4 4 4 13 13 35 2 2 6 5 5 5 37 37 38 6 6 17 6 6 18 15 15 20 7 7 16 1 1 15 3 3 7 16 16 25 1 1 17 18 18 26 19 19 19 44 44 45 21 21 26 23 23 25 1 4 4 4 5 5 5 6 6 6 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 22 9 12 12 11 14 14 15 16 16 20 41 41 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 13 35 36 35 36 36 6 12 12 37 38 39 38 39 39 17 19 19 18 21 21 20 22 22 16 23 23 15 24 24 7 17 17 25 40 40 17 42 42 26 43 43 44 45 46 45 46 46 26 47 47 25 48 48 91.1245 110.6199 113.8126 111.5918 110.214 112.4291 112.328 119.9348 123.14 116.5073 130.9477 115.8575 110.8149 110.1682 108.5095 110.8734 109.3091 108.9032 109.052 110.3359 111.5978 108.877 108.5218 109.2877 108.1704 110.6682 111.4813 108.6377 108.6116 109.2794 108.1058 110.3443 108.8013 111.5759 109.3436 108.6703 108.0544 113.4798 113.1755 108.1457 107.27 108.8608 105.5543 120.7979 124.1272 115.0351 109.7614 113.3537 109.6218 107.9923 108.0212 107.9353 121.1934 124.0561 114.6857 120.3068 119.9173 119.775 126.9263 112.5646 120.4485 122.6295 118.4709 118.8728 109.7443 120.8931 129.2915 118.2105 122.5296 119.2373 120.9421 118.4618 120.5946 111.8803 120.854 127.2483 120.8305 119.145 120.0166 109.8201 110.4512 112.0721 106.8695 108.4289 109.0402 119.3364 120.1724 120.4905 120.1192 119.6081 120.2583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 22 22 19 19 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 15 15 16 16 13 13 16 16 13 13 15 15 20 20 41 41 18 18 41 41 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 35 35 36 36 6 6 19 19 6 6 17 17 6 6 21 21 6 6 18 18 15 15 22 22 15 15 20 20 7 7 16 16 1 1 1 15 15 15 16 16 40 40 18 18 43 43 21 21 47 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 19 19 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 15 24 17 42 10 27 28 10 27 28 11 29 30 11 29 30 13 35 36 13 35 36 8 31 32 8 31 32 9 33 34 9 33 34 37 38 39 37 38 39 2 12 2 12 17 19 17 19 18 21 18 21 16 23 16 23 3 17 3 17 5 31 32 5 31 32 5 31 32 5 33 34 5 33 34 5 33 34 2 6 2 6 2 6 20 22 20 22 1 24 1 24 7 23 7 23 25 40 25 40 3 7 3 7 1 42 1 42 26 43 26 43 44 45 46 44 45 46 26 47 26 47 25 48 25 48 23 48 23 0.1971 177.4037 -0.083 -178.6733 -57.1705 -176.8036 63.4558 176.2585 56.6254 -63.1153 57.4582 -63.2781 177.3932 -174.7459 64.5178 -54.8109 -66.668 55.8829 172.4506 167.2714 -70.1778 46.39 -58.0406 62.9584 -178.0172 175.8055 -63.1955 55.8288 58.0411 178.0027 -62.8742 -175.748 -55.7864 63.3366 -176.3919 62.769 -57.8973 58.6047 -62.2344 177.0993 10.7741 -167.0254 -176.9098 5.2907 112.2338 -64.6801 -60.579 122.507 -109.2678 71.0897 63.2926 -116.35 -43.4498 138.457 155.9288 -22.1645 -163.624 14.6911 -2.2528 176.0622 57.4571 -65.2282 177.0486 176.604 53.9187 -63.8046 -64.3454 172.9693 55.2461 -57.855 -177.4891 64.7793 64.7039 -54.9302 -172.6618 -177.542 62.8238 -54.9077 -1.5683 176.1483 -127.3277 50.3889 118.9097 -63.3737 0.1772 -176.975 177.3635 0.2113 176.8291 -0.0734 -0.2657 -177.1681 -1.5414 176.5446 178.1017 -3.8123 -176.6333 2.9306 3.7222 -176.7138 -156.0048 25.7563 20.9445 -157.2944 -0.0491 178.4306 -177.4085 1.0712 179.4614 -1.5646 1.2951 -179.7308 152.8216 -89.5573 32.2407 -30.5762 87.0449 -151.1571 -1.0235 179.2877 179.4219 -0.267 1.3882 -179.9895 -177.5769 1.0453 -1.5358 179.851 178.1521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2938999999997 AuxInfo=1/0/N:24,14,26,25,23,21,10,11,8,9,12,22,19,17,18,16,13,15,20,7,5,4,6,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:48SO1O1NNNNCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5s8;s5s9;s4;s2s6s12;s5;s6;s6;s15;s7s16;s1s15;s3s7s17;s16;s1s17;s18;s19;s21;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s21;s7;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.379662 0.000000 4.480359 6.061749 0.000000 6.667672 2.587385 6.939586 0.000000 8.657400 5.016472 8.430214 2.891114 0.000000 3.942957 2.352685 4.308443 3.603245 6.151294 0.000000 4.992862 5.294357 2.261248 5.888943 7.842745 3.067655 0.000000 6.288052 2.865864 6.248949 1.467901 2.471053 3.758547 5.638674 0.000000 8.112804 4.019338 7.985621 1.468110 2.471223 4.829048 6.790637 2.411061 0.000000 7.313626 3.950353 7.439681 2.470621 1.468114 5.234353 7.068739 1.532588 2.857110 0.000000 8.931888 4.853265 8.948202 2.471054 1.467955 6.049410 8.017750 2.857147 1.532537 2.411568 0.000000 6.087660 2.355856 6.205638 1.461469 4.245606 2.495851 4.821524 2.411433 2.411537 3.774109 3.774358 0.000000 4.605327 1.234873 5.433281 2.378336 5.068761 1.410746 4.320613 2.787379 3.710653 4.180729 4.845859 1.516891 0.000000 9.702539 6.172583 9.619064 4.245084 1.461632 7.509347 9.205976 3.774475 3.774589 2.411592 2.411531 5.653284 6.390874 0.000000 2.589534 2.844018 3.644008 4.643776 6.954838 1.406334 3.081506 4.485165 5.984509 5.832381 7.051266 3.769842 2.434439 8.217001 0.000000 4.894770 3.628368 4.390606 4.338745 6.906313 1.431941 2.511290 4.677318 5.281076 6.206923 6.673826 2.974803 2.509100 8.335063 2.405791 0.000000 2.583888 4.161668 2.335416 5.693906 7.718846 2.527846 2.438090 5.283429 6.965221 6.586494 7.999159 4.854987 3.695124 8.957157 1.432973 3.051231 0.000000 5.317683 4.834103 3.611567 5.343154 7.624151 2.516268 1.407163 5.449561 6.170096 6.964086 7.541237 4.064394 3.721978 9.053378 3.036218 1.403384 3.015034 0.000000 1.704562 2.808115 4.608912 5.146289 7.409937 2.457700 4.403887 5.005986 6.580512 6.163339 7.499302 4.479019 2.972952 8.551064 1.386370 3.580620 2.321646 4.352392 0.000000 3.963317 5.092669 1.232874 6.069052 7.884551 3.153479 1.376415 5.580769 7.154246 6.907197 8.230984 5.189871 4.375048 9.158135 2.594314 3.185128 1.451327 2.533577 3.728140 0.000000 5.888795 4.058727 5.766076 4.544637 7.277300 2.429721 3.753083 5.275365 5.273715 6.759748 6.758575 3.085497 2.989965 8.711553 3.534188 1.414865 4.367205 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0.000000 2.976379 4.180878 6.925467 6.635503 9.221208 4.135329 6.486812 7.217198 7.859229 8.199044 8.766119 5.867007 4.516135 10.339612 3.451219 5.086875 4.527951 6.167513 2.169257 5.957204 5.329861 4.437212 7.277473 1.103615 6.582352 7.463263 6.517363 7.912723 8.541647 7.697902 7.749747 8.813769 9.711016 8.376108 6.549283 5.878594 11.145737 10.148300 10.817198 4.782471 7.506197 5.387885 8.164630 1.791393 1.798847 0.000000 7.788045 6.454742 7.546857 6.134255 8.634950 4.650465 5.361987 7.341564 6.195323 8.588735 7.638884 4.919573 5.303282 10.002719 5.625920 3.446960 6.357130 3.941448 6.346986 6.393114 2.176764 7.474059 3.440790 6.462221 1.094439 2.184430 7.567607 7.372690 6.174868 5.521595 8.831685 9.466314 7.929903 7.856448 4.825526 4.069852 10.204716 10.330267 10.743594 2.518013 5.861942 8.304252 4.347507 5.548818 7.149281 7.036673 0.000000 8.349517 7.463995 6.743953 7.109071 9.415684 5.370792 4.610998 7.985890 7.178953 9.361702 8.689857 5.819334 6.227853 10.840508 6.184503 3.925626 6.363481 3.448102 7.231622 5.859556 3.434484 7.511918 2.169749 7.819419 2.182431 1.095020 8.204506 7.671996 6.790132 6.792395 9.852047 10.050551 8.943259 9.179070 5.231754 5.325722 11.015813 11.384639 11.413335 4.350073 4.689688 8.090026 2.498398 7.131894 8.532668 8.463456 2.522150 0.000000 0.2651135 0.1159684 0.0995310 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= 299 299 299 299 299 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20910 NPrTT= 105722 LenC2= 17588 LenP2D= 53954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.51D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 298 299 299 299 299 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1502.57331577306 -1502.31326835600 0.260047417064 -1502.84839938864 -0.535131032648 -1503.01648326589 -0.168083877241 -1503.13270696088 -0.116223694996 -1503.14413919484 -0.011432233956 -1503.14622359862 -0.002084403778 -1503.14651849411 -0.000294895496 -1503.14657420171 -0.000055707593 -1503.14657911358 -0.000004911873 -1503.14668575888 -0.000106645305 -1503.14668609655 -0.000000337663 -1503.14668619559 -0.000000099038 -1503.14668685015 -0.000000654567 -1503.14668694717 -0.000000097013 -1503.14668695161 -0.000000004446 -1503.14668695213 -0.000000000520 -1503.14668695207 0.000000000061 -1503.14668695213 -0.000000000062 -1503.14668695 19 1.498591383988e+03 -8.603695886963e+03 3.060521624263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207759492. IVT= 316294 IEndB= 316294 NGot= 2818572288 MDV= 1626144789 LenX= 1626144789 LenY= 1626047004 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11480178e-01 1.64798482e+00 -7.27886841e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 8 8 7 7 7 7 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 1 1 1 -0.015875285 -0.045580221 -0.010826380 0.003225022 -0.025727783 -0.002633467 -0.016769396 -0.018994413 0.049805130 0.003915363 0.001349861 -0.005059476 0.001864832 0.002698860 0.007386205 -0.005476435 -0.002506005 0.004409054 0.007789418 0.011345978 -0.002995949 0.012763371 -0.010311515 0.006716155 0.007418884 -0.003907730 -0.005450577 -0.007763409 0.006370804 0.005543530 -0.006732988 0.007612159 0.004428435 0.003596375 -0.003202547 -0.005533017 0.000434281 0.028634120 0.008299408 0.001724042 0.003997446 0.009958814 -0.005646230 -0.023566763 -0.011620797 0.015521557 0.010184300 -0.015459250 0.003968370 -0.005607383 -0.007105942 -0.009387844 0.003503888 0.015865071 0.026934504 0.028184722 -0.028315911 0.005011304 0.004942353 -0.022086864 0.002295323 -0.002206152 -0.005092147 -0.018641777 0.006932872 0.032475709 -0.004855732 0.005191686 -0.000989083 -0.010694922 -0.010364235 -0.021446760 0.009265900 0.002015714 -0.016081357 -0.009009222 0.009175366 0.012166753 -0.004735402 -0.000376932 -0.007963115 -0.001448581 0.006364984 0.012813772 -0.000541741 0.007337587 0.012182064 -0.001415747 0.003116441 -0.006339839 0.000907073 -0.006769447 -0.011672048 0.001087240 -0.002768940 0.005786599 0.004825468 0.003786195 0.003007162 0.002073812 -0.005352973 -0.012809093 -0.008114691 0.009763591 0.008843893 0.003708986 0.008199295 -0.003013211 0.003881007 0.005318428 0.000108994 0.006243912 -0.008142832 -0.011158218 -0.001582328 -0.004645379 0.004315486 0.002543515 -0.005105149 -0.002206528 0.000039152 0.000425493 0.006699474 -0.001423855 0.001836071 0.005773376 -0.002853776 -0.002519416 0.005296523 0.006140383 0.002008558 0.001932356 0.005802094 0.004610242 -0.001419561 -0.008557856 -0.006038124 -0.003121127 0.001168875 0.003195098 -0.005145267 -0.002622845 0.005591827 0.001731024 0.049805130 0.011168840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1503.19683086890 -1503.19692353464 -0.000092665739 -1503.19692218881 0.000001345825 -1503.19702396265 -0.000101773841 -1503.19702247959 0.000001483062 -1503.19702480934 -0.000002329745 -1503.19702507665 -0.000000267309 -1503.19702518662 -0.000000109976 -1503.19702518958 -0.000000002954 -1503.19702518992 -0.000000000346 -1503.19702518997 -0.000000000048 -1503.19702519004 -0.000000000066 -1503.19702519 12 1.496765424074e+03 -8.494589967171e+03 3.007174982718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207759492. IVT= 316294 IEndB= 316294 NGot= 2818572288 MDV= 1626144789 LenX= 1626144789 LenY= 1626047004 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= 48828 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 V V V V V V V V V V V V V V V -88.129868 -18.745797 -18.744964 -14.054598 -14.051685 -13.989621 -13.981586 -10.021315 -10.011500 -9.978874 -9.970421 -9.958321 -9.950677 -9.941124 -9.936840 -9.933695 -9.932462 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0.123181 0.130660 0.136083 0.139215 0.142971 0.147714 0.151239 0.152993 0.158865 0.164496 0.172384 0.172837 0.178636 0.181652 0.184552 0.186945 0.191235 0.193442 0.199566 0.202647 0.205595 0.213093 0.215729 0.217187 0.223506 0.226166 0.229642 0.231209 0.242501 0.245999 0.248843 0.253446 0.254901 0.261444 0.266062 0.270278 0.281587 0.284886 0.292227 0.295626 0.301673 0.313163 0.317850 0.319698 0.324427 0.335061 0.341316 0.345908 0.346732 0.350355 0.350811 0.354301 0.356233 0.358031 0.361750 0.365410 0.370728 0.377595 0.386331 0.389619 0.395786 0.404620 0.407641 0.412473 0.415670 0.418943 0.421673 0.434048 0.440483 0.447275 0.451867 0.460343 0.469067 0.474949 0.487839 0.490349 0.495812 0.498730 0.507964 0.516605 0.521977 0.536018 0.540359 0.550505 0.557753 0.566321 0.572356 0.580310 0.584831 0.602072 0.608171 0.613091 0.628603 0.642988 0.648740 0.658024 0.672013 0.681834 0.690107 0.705632 0.717667 0.736784 0.742282 0.757004 0.767970 0.781792 0.804141 0.820338 0.833938 0.841783 0.846803 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0.00152 -0.06079 -0.07998 0.06198 -0.04170 0.02931 -0.00093 0.00687 -0.00387 0.02083 0.03496 -0.01464 -0.03598 0.01012 -0.00615 -0.04285 -0.02098 -0.04784 0.00234 0.01322 -0.02641 -0.01096 0.00279 -0.00399 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74107 1.22731 0.97817 1.00710 1.09630 0.84411 1.79896 1.80087 1.79545 0.21043 0.20995 0.21069 0.70999 0.73746 0.66852 0.59588 0.62255 0.45483 1.13251 0.85916 0.97292 0.87053 1.28488 1.06820 1.02629 0.40398 0.23314 0.37217 1.13253 0.85917 0.97300 0.86776 1.03010 1.25135 1.09122 0.36325 0.41356 0.27379 1.15938 0.83086 0.83011 0.76075 0.90071 0.98892 1.12498 0.07231 0.12547 0.27537 1.15942 0.83090 0.83497 0.73157 0.91156 0.98367 1.11201 0.07229 0.14458 0.28373 1.15913 0.83100 0.80543 0.80170 0.95146 0.94348 1.20307 0.10951 0.07558 0.46475 1.15917 0.83107 0.82249 0.77172 1.15580 0.97525 0.98268 0.45650 0.12684 0.16774 1.17431 0.81415 0.73065 0.64080 0.90433 0.90082 0.83556 0.09048 0.15582 0.11398 1.17433 0.81415 0.73211 0.62423 0.85534 0.83362 0.94204 0.05103 0.12465 0.20913 1.17434 0.81417 0.73215 0.63113 0.85112 0.83512 0.94516 0.05773 0.11914 0.23482 1.17434 0.81416 0.73180 0.63131 0.89105 0.88958 0.84965 0.10264 0.14852 0.14471 1.17427 0.81405 0.72755 0.67677 0.81891 0.89856 0.94003 0.05136 0.12848 0.21361 1.17460 0.81395 0.78962 0.29261 0.84195 0.88682 0.72781 0.12106 0.04586 0.15728 1.17430 0.81432 0.73528 0.68120 0.80268 0.93515 0.93679 0.09668 0.21893 0.21933 1.17429 0.81390 0.75075 0.30362 0.84727 0.84675 0.90306 0.02204 -0.06912 -0.03084 1.17432 0.81390 0.75469 0.36527 0.84561 0.82168 0.91758 0.11744 -0.06836 -0.04385 1.17430 0.81394 0.75424 0.37502 0.87529 0.88042 0.87678 0.00407 -0.04274 -0.05396 1.17437 0.81390 0.76148 0.35621 0.84206 0.89067 0.84402 0.09777 -0.09366 -0.00835 1.17444 0.81386 0.73869 0.70721 0.81534 0.82854 0.91110 0.16180 0.08219 0.04527 1.17453 0.81393 0.79093 0.26123 0.75351 0.83526 0.89717 0.16436 0.16733 0.11882 1.17439 0.81401 0.75435 0.53936 0.80361 0.91169 0.90042 0.25224 0.04089 0.16876 1.17438 0.81403 0.74306 0.80794 0.89910 0.85918 0.84425 0.24545 0.14987 0.16105 1.17435 0.81406 0.74893 0.56393 0.81450 0.89727 0.91219 0.23172 0.06108 0.17790 1.17417 0.81432 0.72406 0.72428 0.92189 0.94258 0.87512 0.17898 0.23192 0.16218 1.17439 0.81416 0.75330 0.53355 0.79681 0.91207 0.90248 0.18589 0.06982 0.10629 1.17442 0.81414 0.75642 0.54227 0.78832 0.93137 0.88334 0.19123 0.12837 0.01045 0.51171 0.23737 0.51004 0.30971 0.50976 0.30425 0.51582 0.28546 0.50896 0.29409 0.51531 0.27824 0.51539 0.28174 0.50896 0.30269 0.50494 0.27376 0.51180 0.23788 0.51327 0.26668 0.50871 0.30390 0.51315 0.26391 0.51358 0.22713 0.48940 0.18279 0.50268 0.19890 0.51328 0.24709 0.50644 0.26522 0.50107 0.21904 0.50859 0.26578 0.51469 0.24756 0.51473 0.24960 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 S O O N N N N 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 H H H 0.290368 -0.223785 -0.255730 -0.068863 -0.064696 -0.345113 -0.449248 -0.360884 -0.360631 -0.394859 -0.377757 -0.443602 0.148434 -0.614650 0.438266 0.301700 0.342642 0.321539 -0.278440 0.022929 -0.359721 -0.698306 -0.395939 -0.749506 -0.248764 -0.220337 0.250922 0.180252 0.185989 0.198718 0.196951 0.206453 0.202873 0.188351 0.221295 0.250328 0.220053 0.187386 0.222945 0.259291 0.327811 0.298422 0.239628 0.228340 0.279886 0.225637 0.237752 0.235674 0.00000 1.29780949e-02 1.91550483e+00 -1.01765814e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0330 4.8687 -2.5866 5.5133 -158.5956 -151.3581 -160.8081 -5.7054 4.7548 3.9598 -1.6750 5.5625 -3.8875 -5.7054 4.7548 3.9598 110.0531 136.2554 -14.5295 -21.5618 36.7936 2.4282 21.5026 49.8903 -0.6040 -43.0507 -9533.7460 -3593.6851 -1819.8879 -474.5982 -353.9762 -560.7487 -211.6212 -273.7648 -84.9252 -2130.7036 -2108.4991 -874.9720 -50.6707 -129.6536 -263.4265 0 -1503.1970252 5.936E-9 4.321E-5 -1.2453242,4.1356124,-2.8902882,-4.2418228,3.5350862,2.9440475 C01 [X(C19H22N4O2S1)] 0.0129781 1.9155048 -1.0176581 @ -0.000004608 0.000071007 0.000015271 -0.000059073 -0.000045811 0.000031175 0.000050913 -0.000022578 0.000027504 0.000095537 -0.000108522 -0.000125381 0.000039465 -0.000007313 0.000052016 0.000103922 -0.000094827 0.000054818 -0.000034142 -0.000014077 -0.000023485 -0.000033003 -0.000024950 0.000016464 -0.000008527 0.000037005 0.000051997 -0.000006126 0.000022243 -0.000001527 -0.000020379 -0.000002960 -0.000005781 -0.000145783 0.000064502 0.000172290 -0.000042609 -0.000001421 -0.000155867 0.000009777 -0.000013018 -0.000031470 0.000090006 -0.000086178 0.000093251 0.000013290 0.000049010 -0.000058760 -0.000028001 0.000050716 -0.000058010 0.000002402 -0.000018699 0.000011982 -0.000017254 0.000025680 -0.000022190 -0.000072366 0.000068065 -0.000003019 0.000025312 0.000010434 0.000056624 0.000087350 -0.000060578 -0.000018012 0.000004447 0.000000170 0.000000513 0.000051463 0.000054807 0.000056324 0.000031142 -0.000045673 -0.000026110 -0.000028083 0.000018294 0.000032191 0.000008434 0.000003500 -0.000002514 -0.000003507 0.000001188 0.000013536 -0.000002917 0.000013940 0.000007704 -0.000003373 0.000009368 -0.000013280 -0.000000959 -0.000015752 -0.000009019 -0.000009720 -0.000006003 0.000008222 0.000002718 0.000005261 0.000004126 -0.000000443 0.000006371 -0.000001015 0.000002823 0.000015176 -0.000022384 0.000011788 0.000025207 -0.000046324 0.000000956 0.000011205 0.000017727 -0.000001862 -0.000005835 0.000006447 -0.000010369 -0.000004836 0.000022625 -0.000030919 0.000017943 -0.000024031 -0.000016109 0.000001278 0.000001661 -0.000026683 -0.000001187 -0.000040780 0.000001049 0.000001226 0.000004320 -0.000025350 -0.000001064 -0.000051247 0.000005043 0.000010007 0.000029104 -0.000013271 -0.000022485 -0.000053896 0.000008055 0.000003788 -0.000002330 -0.000000457 0.000006376 0.000008544 348.2938999999997 AuxInfo=1/0/N:24,14,26,25,23,21,10,11,8,9,12,22,19,17,18,16,13,15,20,7,5,4,6,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:48SO1O1NNNNCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5s8;s5s9;s4;s2s6s12;s5;s6;s6;s15;s7s16;s1s15;s3s7s17;s16;s1s17;s18;s19;s21;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s21;s7;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000005387 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H22N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2938999999997 0 1 AuxInfo=1/0/N:24,14,26,25,23,21,10,11,8,9,12,22,19,17,18,16,13,15,20,7,5,4,6,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:48SO1O1NNNNCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5s8;s5s9;s4;s2s6s12;s5;s6;s6;s15;s7s16;s1s15;s3s7s17;s16;s1s17;s18;s19;s21;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s21;s7;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-802.inp" -scrdir="/scratch/" chk=000005387-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 000005387 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 32 16 16 14 14 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 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 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 2 2 2 2 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 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| 0.000274 0.000062 0.076888 0.024881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.119512e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2487.4526373044 312 724 312 98 98 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 48 48 48 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 0 348.2938999999997 AuxInfo=1/0/N:24,14,26,25,23,21,10,11,8,9,12,22,19,17,18,16,13,15,20,7,5,4,6,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:48SO1O1NNNNCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5s8;s5s9;s4;s2s6s12;s5;s6;s6;s15;s7s16;s1s15;s3s7s17;s16;s1s17;s18;s19;s21;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s21;s7;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.531248 0.000000 4.641433 5.514392 0.000000 7.224558 2.849230 6.934212 0.000000 9.738883 5.278159 9.023451 2.899092 0.000000 4.030136 2.332452 4.305152 3.790840 6.599771 0.000000 5.108139 4.729340 2.302314 5.536734 7.885060 2.920579 0.000000 7.353537 3.069056 6.653332 1.486957 2.483321 4.358819 5.660670 0.000000 8.603824 4.302775 8.033923 1.484571 2.478019 4.936460 6.418904 2.443318 0.000000 8.542605 4.172239 8.060125 2.478534 1.483605 5.789492 7.184644 1.535481 2.878190 0.000000 9.635299 5.144614 9.230036 2.480566 1.481286 6.235543 7.796151 2.884515 1.537228 2.431868 0.000000 6.292624 2.478632 5.908005 1.465610 4.288262 2.502157 4.284563 2.473625 2.439942 3.812401 3.793539 0.000000 4.790203 1.258630 5.118482 2.516029 5.292557 1.422322 3.866174 3.084542 3.823383 4.435548 4.976874 1.542887 0.000000 10.950802 6.490610 10.354041 4.294132 1.474937 7.998068 9.322907 3.811686 3.807512 2.458924 2.455545 5.722420 6.650672 0.000000 2.627572 2.797248 3.744462 4.975832 7.675975 1.437134 3.096007 5.303926 6.245030 6.681480 7.448264 3.833504 2.475559 9.020002 0.000000 4.963728 3.662677 4.466570 4.335653 7.117061 1.446305 2.495865 5.076475 5.146749 6.551933 6.608413 2.874502 2.522694 8.570918 2.452040 0.000000 2.634465 3.863298 2.417141 5.896817 8.422149 2.519369 2.499869 5.969132 7.148004 7.388469 8.366983 4.758928 3.555357 9.774099 1.454735 3.112033 0.000000 5.419202 4.637126 3.657032 5.153934 7.708755 2.489351 1.421342 5.645824 5.876797 7.171710 7.356820 3.748459 3.542938 9.180428 3.101343 1.423695 3.092105 0.000000 1.812095 3.074268 4.782733 5.643995 8.305466 2.493998 4.449236 6.009167 6.967083 7.228263 8.038942 4.673839 3.189700 9.557921 1.386631 3.573199 2.392470 4.396545 0.000000 4.057265 4.578613 1.269107 6.025792 8.360390 3.091507 1.412520 5.967031 7.129969 7.440543 8.400028 4.876388 4.044619 9.743715 2.630030 3.228010 1.484967 2.578172 3.813939 0.000000 5.848199 4.390998 5.827493 4.640819 7.419693 2.475920 3.773522 5.698777 5.166851 7.060468 6.642448 3.251405 3.248535 8.842593 3.514877 1.413771 4.374934 2.454532 4.325041 4.592630 0.000000 1.781781 4.681535 2.902305 7.040207 9.500290 3.708970 3.734903 7.026438 8.365053 8.356162 9.505439 5.993044 4.652603 10.790793 2.363990 4.390690 1.386980 4.391789 2.566157 2.493255 5.543492 0.000000 6.646945 5.929595 4.605178 6.027030 8.449906 3.777886 2.442249 6.628927 6.467597 8.116950 7.989416 4.650793 4.757962 9.920016 4.441354 2.449360 4.384095 1.420874 5.662362 3.720237 2.813112 5.592883 0.000000 2.883875 3.103180 6.228739 5.574305 8.189294 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2.168533 3.868911 1.106050 3.385251 4.629938 5.110090 2.666687 7.160626 7.212063 7.699982 7.691910 7.725749 7.664514 7.865926 8.593540 8.671644 7.788935 8.827029 9.183980 2.518445 2.464659 4.109671 4.909292 1.801571 0.000000 10.634226 6.184135 10.050879 3.433270 2.115538 7.089670 8.502301 3.877274 2.171336 3.387647 1.106646 4.601948 5.909482 2.665215 8.367370 7.299155 9.271782 7.987630 9.005069 9.222199 7.205864 10.458137 8.462711 8.727652 7.737109 8.337159 4.907540 4.117173 2.459504 2.517122 3.748084 4.212415 0.000000 9.536229 5.047176 9.668820 2.760929 2.161246 6.364369 8.277884 3.315252 2.172996 2.736824 1.120662 4.078890 5.053517 2.773484 7.508748 6.869716 8.558331 7.786703 7.914022 8.779409 6.820957 9.614803 8.497077 7.446637 7.628052 8.418333 4.097933 4.022668 3.092117 2.461405 2.563390 3.747387 1.802570 0.000000 6.550432 3.203692 5.339585 2.169717 4.586172 2.681711 3.587090 2.762763 2.833544 4.204059 4.254384 1.123900 2.161768 6.060450 3.989241 2.682093 4.612981 3.139041 5.076145 4.389589 3.264719 5.941949 3.937567 5.481737 4.047229 4.322875 3.044966 2.606788 2.699078 3.155036 4.731628 4.867121 4.941530 4.777765 0.000000 6.672432 3.166887 6.565620 2.093025 4.809301 2.794393 4.714395 3.405836 2.561468 4.571012 3.987265 1.105955 2.169531 6.198880 4.200273 2.812279 5.253195 3.858178 4.948014 5.439484 2.676028 6.488632 4.535291 4.890423 3.596982 4.424156 3.721872 3.735952 2.952311 2.277629 4.764728 5.495152 4.640050 4.173961 1.775641 0.000000 11.826254 7.334023 11.067071 4.897170 2.121157 8.663173 9.894545 4.599867 4.094924 3.411807 2.699857 6.271978 7.361190 1.105235 9.776228 9.092555 10.539271 9.667430 10.371410 10.436899 9.252971 11.620692 10.276479 10.150885 9.892205 10.371782 5.510779 4.757163 4.235651 4.780940 3.789841 3.664779 2.432811 3.129464 6.539866 6.622560 0.000000 10.986071 6.533113 10.850219 4.584761 2.177246 8.237189 9.851396 4.230963 4.225422 2.797006 2.789526 6.049907 6.840418 1.120261 9.202290 8.919051 10.061183 9.664919 9.585517 10.188468 9.133089 11.005543 10.472787 9.217764 9.987125 10.613119 4.894099 4.763002 4.752216 4.895228 2.645872 3.097045 3.088324 2.639726 6.564284 6.467363 1.800397 0.000000 11.187033 6.859578 10.372883 4.892505 2.119162 8.429006 9.547588 4.092552 4.593180 2.695322 3.407526 6.277266 7.098044 1.104929 9.356133 9.060048 9.984288 9.563582 9.917998 9.885822 9.475045 10.948816 10.349485 9.814367 10.269873 10.669985 4.774936 4.244146 4.747881 5.510217 3.119319 2.426341 3.666186 3.785345 6.514492 6.890966 1.788301 1.799501 0.000000 5.853717 4.156859 6.557002 4.486231 7.288814 2.673670 4.652464 5.686049 5.023829 6.925289 6.396527 3.252678 3.173475 8.648439 3.686203 2.162297 4.813963 3.437505 4.190187 5.293464 1.095624 5.873625 3.908447 4.086909 2.182252 3.438008 5.686114 6.009690 5.362458 4.485740 6.959015 7.811487 6.984960 6.401208 3.619061 2.506860 9.076081 8.811562 9.353224 0.000000 5.989569 5.570314 2.382809 6.084580 8.200692 3.888774 1.026324 6.091518 6.839977 7.582230 8.196183 4.919874 4.705846 9.620251 4.102271 3.356260 3.367843 2.084703 5.448568 2.019620 4.522242 4.480729 2.600016 6.674843 4.785016 3.993751 5.864326 5.561436 6.424235 7.142713 8.186549 7.825645 8.832034 8.787148 4.058252 5.373940 10.138541 10.242763 9.781515 5.475721 0.000000 2.519083 5.644099 2.764995 7.939711 10.289792 4.697494 4.175747 7.806492 9.255961 9.123357 10.386405 6.913305 5.628734 11.564617 3.414429 5.264690 2.221065 5.036087 3.630223 2.828452 6.453368 1.087720 6.133269 5.067315 7.337318 7.198776 6.959031 7.838061 9.364198 9.543388 9.234811 9.264262 11.334690 10.546232 6.759386 7.454926 12.403947 11.820359 11.648028 6.866992 4.732830 0.000000 7.223121 6.759368 4.523658 6.824085 9.077549 4.661393 2.648819 7.274250 7.229811 8.757896 8.724534 5.509597 5.629653 10.534646 5.178476 3.441282 4.842224 2.177006 6.437577 3.904701 3.909536 5.968983 1.096671 7.430858 3.440545 2.175508 7.292033 6.788050 6.749014 7.209670 9.350343 9.218229 9.162159 9.316311 4.670904 5.495638 10.869036 11.162385 10.889386 5.004696 2.391749 6.336700 0.000000 3.772485 3.101056 6.551017 5.113889 7.828889 2.858610 5.581086 5.919551 6.226976 6.971445 7.232736 4.270722 3.116194 9.022739 2.806999 3.728240 4.203854 5.009290 2.141893 5.409189 3.797875 4.665112 6.066116 1.104678 5.114871 6.115956 5.411534 6.596657 6.897507 5.982979 6.618676 7.715012 8.118808 6.905469 5.013448 4.142864 9.739580 8.908741 9.592366 3.137018 6.598714 5.738729 7.051760 0.000000 3.374892 2.659502 6.578563 5.221229 7.613910 3.512405 6.117470 5.647200 6.536557 6.514363 7.294592 4.719550 3.355827 8.673797 3.121241 4.781760 4.329949 5.915423 2.150421 5.630180 5.213356 4.512424 7.170230 1.105404 6.602362 7.465930 4.900526 6.435574 7.276719 6.541668 6.018554 7.092829 8.302936 6.895566 5.510134 4.948808 9.533763 8.466903 9.102031 4.670932 7.106915 5.515302 8.066969 1.775092 0.000000 2.976378 4.180878 6.925466 6.635503 9.221208 4.135329 6.486811 7.217198 7.859229 8.199044 8.766118 5.867006 4.516135 10.339612 3.451219 5.086874 4.527950 6.167512 2.169256 5.957203 5.329860 4.437211 7.277472 1.103616 6.582351 7.463262 6.517363 7.912723 8.541647 7.697902 7.749747 8.813769 9.711015 8.376108 6.549283 5.878593 11.145737 10.148300 10.817197 4.782471 7.506197 5.387885 8.164629 1.791393 1.798847 0.000000 7.788045 6.454742 7.546857 6.134255 8.634950 4.650464 5.361987 7.341564 6.195323 8.588735 7.638883 4.919573 5.303282 10.002719 5.625919 3.446960 6.357130 3.941448 6.346986 6.393114 2.176764 7.474059 3.440789 6.462221 1.094439 2.184429 7.567607 7.372690 6.174868 5.521595 8.831686 9.466314 7.929902 7.856447 4.825526 4.069851 10.204716 10.330267 10.743594 2.518012 5.861941 8.304253 4.347506 5.548819 7.149281 7.036672 0.000000 8.349516 7.463995 6.743953 7.109071 9.415684 5.370792 4.610998 7.985890 7.178954 9.361702 8.689857 5.819334 6.227853 10.840509 6.184503 3.925627 6.363482 3.448101 7.231622 5.859557 3.434485 7.511918 2.169749 7.819419 2.182431 1.095021 8.204506 7.671996 6.790132 6.792395 9.852048 10.050551 8.943260 9.179070 5.231754 5.325723 11.015814 11.384639 11.413336 4.350073 4.689688 8.090026 2.498397 7.131894 8.532668 8.463456 2.522150 0.000000 C19H22N4O2S 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 0 348.2938999999997 AuxInfo=1/0/N:24,14,26,25,23,21,10,11,8,9,12,22,19,17,18,16,13,15,20,7,5,4,6,2,3,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:48SO1O1NNNNCCCCCC3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s5s8;s5s9;s4;s2s6s12;s5;s6;s6;s15;s7s16;s1s15;s3s7s17;s16;s1s17;s18;s19;s21;s23s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s21;s7;s22;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2651135 0.1159684 0.0995310 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= 20910 NPrTT= 105722 LenC2= 17588 LenP2D= 53954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.51D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 297 297 299 299 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1502.66033221218 -1502.32147032717 0.338861885011 -1502.89450353692 -0.573033209754 -1503.02347341232 -0.128969875393 -1503.17638907587 -0.152915663552 -1503.19359378575 -0.017204709878 -1503.19653325750 -0.002939471755 -1503.19688215582 -0.000348898316 -1503.19691280868 -0.000030652860 -1503.19691773654 -0.000004927863 -1503.19698877808 -0.000071041542 -1503.19698870791 0.000000070176 -1503.19698918514 -0.000000477236 -1503.19698964676 -0.000000461614 -1503.19698974304 -0.000000096282 -1503.19698974832 -0.000000005281 -1503.19698974894 -0.000000000618 -1503.19698974901 -0.000000000075 -1503.19698974895 0.000000000060 -1503.19698975 19 1.496765449391e+03 -8.494589870498e+03 3.007174794054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1207760008. IVT= 316810 IEndB= 316810 NGot= 2818572288 MDV= 1626144273 LenX= 1626144273 LenY= 1626046488 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= 48828 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1207457449. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 5.28D+02 7.85D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.48D+02 2.07D+00. 144 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 7.93D-01 9.50D-02. 144 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 5.99D-04 1.72D-03. 106 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.60D-07 3.44D-05. 11 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.64D-11 3.15D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 4.10D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 696 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.798 16.870 280.436 -26.217 -2.558 231.344 382.729 41.638 537.662 -81.240 2.571 496.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5997.900S 2017-04-14T04:46:41.000+02:00 -88.12988 -18.74579 -18.74496 -14.05457 -14.05169 -13.98963 -13.98159 -10.02132 -10.01149 -9.97888 -9.97043 -9.95833 -9.95068 -9.94113 -9.93684 -9.93370 -9.93247 -9.93178 -9.93149 -9.92770 -9.91689 -9.91254 -9.90734 -9.90494 -9.90463 -9.90462 -7.73147 -5.75320 -5.74847 -5.74332 -0.96415 -0.96055 -0.89334 -0.86441 -0.85495 -0.82027 -0.81749 -0.78927 -0.71438 -0.70755 -0.69997 -0.69288 -0.68301 -0.67083 -0.63886 -0.62122 -0.60284 -0.58715 -0.57308 -0.57085 -0.55950 -0.53719 -0.52894 -0.50323 -0.48737 -0.48411 -0.47782 -0.44716 -0.44425 -0.44127 -0.43487 -0.42044 -0.41693 -0.40887 -0.40757 -0.40515 -0.40094 -0.38987 -0.38299 -0.37920 -0.37716 -0.37492 -0.36876 -0.36106 -0.35266 -0.35180 -0.34703 -0.34517 -0.34149 -0.33772 -0.33326 -0.32474 -0.32001 -0.31868 -0.30961 -0.29936 -0.28870 -0.28584 -0.28137 -0.26623 -0.24244 -0.22789 -0.22109 -0.21655 -0.20842 -0.20598 -0.16450 -0.15666 -0.08357 -0.06794 -0.05688 -0.04005 -0.02740 -0.00842 0.04042 0.04146 0.05904 0.06270 0.06748 0.07713 0.08159 0.09256 0.09968 0.10900 0.11326 0.11756 0.11826 0.12122 0.12318 0.13067 0.13608 0.13921 0.14297 0.14770 0.15125 0.15300 0.15887 0.16452 0.17239 0.17284 0.17862 0.18166 0.18454 0.18694 0.19123 0.19344 0.19955 0.20264 0.20560 0.21309 0.21572 0.21715 0.22349 0.22616 0.22964 0.23120 0.24249 0.24598 0.24884 0.25344 0.25486 0.26142 0.26606 0.27029 0.28156 0.28486 0.29221 0.29564 0.30167 0.31318 0.31784 0.31970 0.32440 0.33504 0.34131 0.34594 0.34672 0.35038 0.35084 0.35429 0.35626 0.35805 0.36175 0.36542 0.37072 0.37759 0.38628 0.38964 0.39578 0.40461 0.40764 0.41248 0.41567 0.41893 0.42168 0.43406 0.44050 0.44727 0.45186 0.46035 0.46906 0.47492 0.48783 0.49034 0.49583 0.49872 0.50796 0.51665 0.52197 0.53600 0.54035 0.55050 0.55777 0.56631 0.57236 0.58030 0.58481 0.60206 0.60816 0.61306 0.62861 0.64294 0.64872 0.65804 0.67199 0.68178 0.69014 0.70565 0.71767 0.73673 0.74224 0.75701 0.76797 0.78179 0.80415 0.82034 0.83394 0.84177 0.84679 0.85725 0.86795 0.87664 0.87899 0.89033 0.90462 0.91353 0.91887 0.92255 0.92899 0.93823 0.94724 0.95933 0.97015 0.97905 0.99328 1.00825 1.01656 1.03869 1.04109 1.04927 1.05869 1.06727 1.07505 1.09508 1.10026 1.11624 1.12455 1.14098 1.14661 1.14942 1.15858 1.16923 1.16962 1.18271 1.19775 1.20860 1.22955 1.24662 1.25383 1.25629 1.27256 1.28504 1.29576 1.39913 1.43291 1.49523 1.51368 1.52823 1.55978 1.61805 1.70967 1.72995 5.08064 5.10792 5.23652 7.40641 22.27776 22.36857 22.45334 22.51960 22.53394 22.53847 22.56095 22.57121 22.58279 22.58818 22.61639 22.61842 22.64106 22.64929 22.66533 22.67376 22.68483 22.74070 22.76158 31.49650 31.53567 31.56101 31.56910 41.56210 41.56970 191.66393 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 S O O N N N N 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 H H H 0.290377 -0.223811 -0.255737 -0.068910 -0.064771 -0.345050 -0.449288 -0.360686 -0.360718 -0.394937 -0.377512 -0.443623 0.148529 -0.614646 0.438233 0.301455 0.342428 0.321505 -0.278431 0.022931 -0.359521 -0.698175 -0.395793 -0.749493 -0.248726 -0.220327 0.250889 0.180229 0.185977 0.198741 0.196944 0.206482 0.202823 0.188326 0.221262 0.250332 0.220043 0.187364 0.222951 0.259271 0.327829 0.298392 0.239605 0.228354 0.279863 0.225622 0.237742 0.235657 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N N N N C C C C C C C C C C C C C C C C C C C 0.290377 -0.223811 -0.255737 -0.068910 -0.064771 -0.345050 -0.121459 0.070431 0.024000 0.008489 0.013637 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6992 18.0519 34.9706 51.0663 63.2817 78.2694 91.8015 99.3595 108.5900 119.6699 145.1737 160.8491 172.4709 217.0612 221.0106 229.6073 233.1103 253.3989 278.3169 293.8397 300.4546 309.4159 322.6180 341.5533 358.0538 361.5439 384.4862 392.2026 418.4271 441.4645 468.4952 480.6573 488.2310 496.5454 533.1778 542.9296 566.6019 595.7800 605.5839 625.3605 632.0325 669.3538 690.2460 707.9557 732.7932 739.4977 741.0767 755.3018 766.6107 790.9541 795.0742 810.8981 846.7412 856.0454 861.4659 881.4218 918.3381 947.0483 955.6093 975.8707 979.1507 981.6470 1010.1912 1031.2855 1035.7017 1040.0894 1049.6312 1071.4821 1079.9133 1081.7648 1112.2056 1125.2056 1133.1193 1140.7192 1147.6711 1163.1037 1173.3522 1178.2364 1196.8508 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