Gaussian 09 GINC-KIMIK2065 CBGUSER 000274608 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 372.35659999999973 0 1 AuxInfo=1/0/N:18,19,20,21,26,27,28,29,9,10,11,12,22,23,24,25,4,5,6,7,14,15,16,17,8,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2/rA:45SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s3;s13;s13;s1s14;s1s15;s9;s10;s11s18;s12s19;s14;s15;s16;s17;s22;s23;s24s26;s25s27;s9;s10;s11;s12;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7907.inp" -scrdir="/scratch/" chk=000274608.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274608 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 32 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 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 0 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 16 17 3 8 13 5 6 9 7 10 8 11 8 12 18 30 19 31 20 32 21 33 14 15 16 22 17 23 24 25 20 34 21 35 36 37 26 38 27 39 28 40 29 41 28 42 29 43 44 45 1.757 1.7575 1.342 1.2967 1.3041 1.4742 1.4331 1.3838 1.4342 1.3833 1.4938 1.3826 1.4919 1.3824 1.4102 1.0871 1.4104 1.0869 1.4102 1.0897 1.4111 1.09 1.4863 1.484 1.4017 1.4048 1.4017 1.4044 1.3956 1.3958 1.3924 1.0895 1.3917 1.0896 1.0892 1.0895 1.397 1.0924 1.3969 1.0926 1.3983 1.0904 1.398 1.0905 1.3999 1.0895 1.3999 1.0896 1.0894 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 3 2 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 18 5 5 19 6 6 20 7 7 21 3 3 14 13 13 16 13 13 17 1 1 14 1 1 15 9 9 20 10 10 21 11 11 18 12 12 19 14 14 26 15 15 27 16 16 28 17 17 29 22 22 28 23 23 29 24 24 26 25 25 27 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 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 17 8 13 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 18 30 30 19 31 31 20 32 32 21 33 33 14 15 15 16 22 22 17 23 23 14 24 24 15 25 25 20 34 34 21 35 35 18 36 36 19 37 37 26 38 38 27 39 39 28 40 40 29 41 41 28 42 42 29 43 43 26 44 44 27 45 45 102.368 124.8876 125.8528 108.3728 131.2128 120.4137 108.3901 130.9441 120.6653 108.814 120.9825 130.2035 108.8023 120.6753 130.5224 121.5309 132.842 105.6135 118.3828 121.2317 120.3855 118.3202 121.2913 120.3884 118.2067 120.9415 120.8514 118.3341 121.6343 120.0311 115.85 127.1703 116.9305 119.9696 121.1008 118.9222 120.0347 121.2934 118.6706 120.7297 117.7902 121.4726 120.6788 117.6609 121.6596 121.0825 119.0494 119.868 121.0127 119.0694 119.9178 120.9313 119.0954 119.9732 120.9916 118.968 120.0404 119.9654 119.6417 120.3885 120.0994 120.0658 119.8348 119.043 120.8339 120.1223 118.9901 120.8619 120.1462 120.3701 119.7314 119.8982 120.3818 119.7245 119.8934 120.2213 119.8084 119.9696 120.1572 119.8476 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 8 3 3 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 30 30 5 5 31 31 6 6 32 32 7 7 33 33 3 3 15 15 3 3 14 14 13 13 22 22 13 13 16 16 13 13 23 23 13 13 17 17 1 1 14 14 1 1 15 15 9 9 34 34 10 10 35 35 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 22 22 42 42 23 23 43 43 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 16 16 17 17 3 8 8 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 24 24 24 24 25 25 25 25 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 14 24 15 25 13 6 7 14 15 7 10 7 10 8 11 8 11 18 30 18 30 8 12 8 12 19 31 19 31 2 7 2 7 20 32 20 32 2 6 2 6 21 33 21 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 22 16 22 17 23 17 23 1 24 1 24 26 38 26 38 1 25 1 25 27 39 27 39 28 40 28 40 29 41 29 41 11 36 11 36 12 37 12 37 28 42 28 42 29 43 29 43 26 44 26 44 27 45 27 45 24 44 24 44 25 45 25 45 29.3727 -151.6104 -28.5204 151.7718 103.3012 170.5021 -11.0467 171.415 -11.2317 0.0284 179.7488 -179.6727 0.0477 0.5084 -179.4775 -179.7524 0.2617 179.5591 -0.3427 -0.1119 179.9863 -0.5545 179.4395 179.6911 -0.3149 -179.6045 0.3243 0.087 -179.9842 177.9953 -0.8256 -2.0205 179.1586 -0.216 179.5564 179.8014 -0.4261 -177.7864 0.8429 2.2204 -179.1503 0.3217 -179.4464 -179.6859 0.5461 -0.0717 -179.9656 179.8309 -0.063 0.1205 -179.9596 -179.8089 0.111 0.0316 179.9382 -179.7411 0.1656 -0.1149 179.882 179.657 -0.346 139.1984 -39.8039 -38.4362 142.5615 -137.9598 41.6151 39.3685 -141.0565 0.6741 -178.3062 179.6981 0.7178 178.3706 -0.8693 -0.642 -179.8819 -2.3637 177.3322 178.0502 -2.2538 -177.7091 2.336 1.8715 -178.0835 -179.1832 1.1301 -0.1741 -179.8607 -179.3783 0.1366 0.9169 -179.5682 0.1148 -179.7911 -179.9922 0.102 -0.1094 179.8937 179.9714 -0.0256 0.0352 -179.7792 179.2693 -0.5451 -0.1978 179.6329 179.7573 -0.412 -0.448 179.865 179.2409 -0.446 0.8134 -179.727 -178.705 0.7545 0.5188 -179.7948 -179.6671 0.0193 -1.1703 179.3709 178.9992 -0.4595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 270 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 18637 LenP2D= 57332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.23D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.01079 0.01350 0.01481 0.01502 0.01580 0.01641 0.01665 0.01707 0.01746 0.01797 0.01810 0.01875 0.01937 0.02004 0.02024 0.02031 0.02071 0.02075 0.02080 0.02081 0.02084 0.02088 0.02097 0.02104 0.02108 0.02110 0.02113 0.02115 0.02119 0.02125 0.02127 0.02132 0.02134 0.02161 0.02178 0.02196 0.02199 0.02245 0.02635 0.03599 0.05583 0.15627 0.15839 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16006 0.16017 0.16030 0.16145 0.20974 0.21998 0.22002 0.22010 0.22104 0.22550 0.22603 0.22668 0.22737 0.23721 0.24390 0.24483 0.24519 0.24565 0.24928 0.24965 0.25006 0.25028 0.25208 0.26155 0.27425 0.29376 0.31785 0.32141 0.33091 0.33963 0.34518 0.34595 0.34716 0.34761 0.34824 0.34850 0.34856 0.34861 0.34864 0.34866 0.34873 0.34881 0.34898 0.34914 0.34981 0.35160 0.35268 0.36143 0.38495 0.39279 0.41246 0.41315 0.41367 0.41586 0.41909 0.43141 0.43211 0.44597 0.44902 0.45297 0.45453 0.45801 0.45860 0.45927 0.46250 0.46432 0.47015 0.47135 0.47327 0.48244 0.50355 0.55565 0.57417 0.67509 0.71782 RFO step: Lambda=-3.30430600D-07. 1 2 3 0.00154663 0.00000284 0.00000000 0.00000534 0.00000532 0.00000532 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 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 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 3.43578 3.43818 2.55554 2.51271 2.52256 2.79568 2.70643 2.66057 2.71432 2.65833 2.79844 2.65940 2.80098 2.66388 2.67933 2.07051 2.68072 2.07033 2.67705 2.06866 2.67885 2.06620 2.81888 2.81259 2.68569 2.69864 2.70090 2.70262 2.67949 2.67674 2.68052 2.07072 2.67767 2.07085 2.07037 2.07002 2.65192 2.06649 2.65427 2.06521 2.65702 2.07035 2.65802 2.07046 2.68008 2.06915 2.67466 2.06878 2.06949 2.06945 1.78088 2.11501 2.22084 1.88731 2.29755 2.09830 1.89311 2.29118 2.09888 1.89318 2.11338 2.27663 1.88557 2.10978 2.28768 2.12967 2.28780 1.86557 2.07225 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0.00000 0.00003 0.00007 0.00011 0.00015 0.00011 0.00007 0.00024 0.00020 0.00013 0.00045 0.00006 0.00039 0.00002 0.00011 0.00005 0.00014 -0.00007 0.00001 -0.00023 -0.00014 -0.00015 -0.00024 -0.00011 -0.00020 -0.00006 -0.00014 -0.00039 -0.00047 3.43628 3.43872 2.55494 2.51269 2.52235 2.79563 2.70636 2.66061 2.71428 2.65836 2.79837 2.65946 2.80113 2.66391 2.67920 2.07049 2.68061 2.07030 2.67692 2.06866 2.67876 2.06620 2.81894 2.81276 2.68565 2.69865 2.70070 2.70251 2.67931 2.67658 2.68061 2.07070 2.67772 2.07084 2.07034 2.07001 2.65192 2.06651 2.65433 2.06520 2.65711 2.07032 2.65812 2.07042 2.67996 2.06912 2.67456 2.06876 2.06948 2.06944 1.78082 2.11549 2.22189 1.88731 2.29755 2.09830 1.89317 2.29106 2.09892 1.89319 2.11337 2.27663 1.88547 2.10972 2.28783 2.12978 2.28768 1.86559 2.07225 2.11374 2.09720 2.07315 2.11314 2.09690 2.06761 2.10217 2.11339 2.06823 2.10733 2.10762 1.97919 2.18652 2.11743 2.16117 2.07760 2.04440 2.14049 2.10600 2.03662 2.15113 2.01350 2.11840 2.16498 1.99969 2.11836 2.10923 2.08853 2.08542 2.10985 2.08791 2.08542 2.10562 2.09120 2.08637 2.10646 2.08889 2.08782 2.12687 2.04655 2.10971 2.13038 2.06479 2.08799 2.09731 2.08725 2.09860 2.10128 2.08509 2.09677 2.09282 2.09269 2.09768 2.09492 2.08842 2.09979 2.08652 2.09183 2.10482 2.08467 2.09190 2.10661 0.21162 -2.94927 -0.22137 2.93859 2.27119 2.97406 -0.18765 2.89461 -0.25668 -0.00906 3.12428 3.14029 -0.00956 0.00726 -3.13329 -3.14104 0.00160 3.13284 -0.00696 -0.00023 -3.14003 0.00719 3.13148 -3.12722 -0.00292 -3.12799 0.01010 0.00454 -3.14056 3.12286 -0.00288 -0.01991 3.13753 -0.00075 3.13413 -3.14104 -0.00616 -3.12651 -0.00275 0.03477 -3.12465 -0.00364 3.14109 3.11614 -0.02232 -0.00197 3.14133 3.13785 -0.00204 0.00036 -3.14027 -3.13776 0.00479 -0.00144 3.13906 -3.13628 0.00423 0.00856 -3.13890 -3.13617 -0.00044 2.87570 -0.25991 -0.25663 2.89095 -2.88564 0.27007 0.24553 -2.88194 -0.00460 -3.12577 3.13111 0.00994 3.12773 -0.00383 -0.00827 -3.13984 0.02246 -3.13870 -3.13272 -0.01070 3.12593 -0.00792 -0.00236 -3.13621 -3.12641 0.02266 -0.00371 -3.13782 3.13521 -0.01617 0.01145 -3.13994 0.00285 -3.13766 -3.14044 0.00223 -0.00705 3.14040 3.13359 -0.00215 0.00032 3.14021 3.13153 -0.01176 0.01474 -3.13873 -3.13469 -0.00498 -0.00459 -3.13884 3.12947 -0.00478 0.00115 -3.14018 -3.13058 0.01127 0.00625 3.14045 -3.13363 0.00056 -0.01399 3.12734 3.13956 -0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000026 0.005529 0.001548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.791518e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 16 17 3 8 13 5 6 9 7 10 8 11 8 12 18 30 19 31 20 32 21 33 14 15 16 22 17 23 24 25 20 34 21 35 36 37 26 38 27 39 28 40 29 41 28 42 29 43 44 45 1.8181 1.8194 1.3523 1.3297 1.3349 1.4794 1.4322 1.4079 1.4364 1.4067 1.4809 1.4073 1.4822 1.4097 1.4178 1.0957 1.4186 1.0956 1.4166 1.0947 1.4176 1.0934 1.4917 1.4884 1.4212 1.4281 1.4293 1.4302 1.4179 1.4165 1.4185 1.0958 1.417 1.0958 1.0956 1.0954 1.4033 1.0935 1.4046 1.0929 1.406 1.0956 1.4066 1.0956 1.4182 1.0949 1.4154 1.0948 1.0951 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 16 3 2 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 18 5 5 19 6 6 20 7 7 21 3 3 14 13 13 16 13 13 17 1 1 14 1 1 15 9 9 20 10 10 21 11 11 18 12 12 19 14 14 26 15 15 27 16 16 28 17 17 29 22 22 28 23 23 29 24 24 26 25 25 27 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 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 17 8 13 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 18 30 30 19 31 31 20 32 32 21 33 33 14 15 15 16 22 22 17 23 23 14 24 24 15 25 25 20 34 34 21 35 35 18 36 36 19 37 37 26 38 38 27 39 39 28 40 40 29 41 41 28 42 42 29 43 43 26 44 44 27 45 45 102.0369 121.1811 127.245 108.135 131.6397 120.2238 108.4669 131.2747 120.2569 108.471 121.0876 130.4414 108.0349 120.8813 131.0744 122.021 131.081 106.8895 118.7311 121.1131 120.1557 118.783 121.0789 120.1378 118.4644 120.4513 121.0831 118.5004 120.74 120.7592 113.3936 125.2899 121.314 123.821 119.029 117.1491 122.6303 120.6698 116.6955 123.247 115.3799 121.3637 124.0442 114.5839 121.3631 120.8494 119.659 119.4915 120.887 119.6215 119.4915 120.6436 119.8097 119.5468 120.6894 119.6807 119.6291 121.8533 117.2666 120.8775 122.0587 118.2936 119.6463 120.1686 119.5829 120.2472 120.3989 119.4622 120.1364 119.91 119.9063 120.1836 120.031 119.6593 120.306 119.5524 119.8603 120.5859 119.4448 119.8596 120.6956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 17 17 16 16 8 3 3 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 30 30 5 5 31 31 6 6 32 32 7 7 33 33 3 3 15 15 3 3 14 14 13 13 22 22 13 13 16 16 13 13 23 23 13 13 17 17 1 1 14 14 1 1 15 15 9 9 34 34 10 10 35 35 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 22 22 42 42 23 23 43 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 16 16 17 17 3 8 8 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 24 24 24 24 25 25 25 25 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 14 24 15 25 13 6 7 14 15 7 10 7 10 8 11 8 11 18 30 18 30 8 12 8 12 19 31 19 31 2 7 2 7 20 32 20 32 2 6 2 6 21 33 21 33 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 22 16 22 17 23 17 23 1 24 1 24 26 38 26 38 1 25 1 25 27 39 27 39 28 40 28 40 29 41 29 41 11 36 11 36 12 37 12 37 28 42 28 42 29 43 29 43 26 44 26 44 27 45 27 45 24 44 24 44 25 45 25 12.149 -168.957 -12.7269 168.3456 130.3189 170.4146 -10.7907 165.7768 -14.8008 -0.5367 179.0236 179.9187 -0.5209 0.4066 -179.5181 -179.9873 0.088 179.4886 -0.4024 -0.0105 -179.9015 0.4494 179.4514 -179.1681 -0.166 -179.2541 0.5564 0.2631 -179.9264 178.9175 -0.133 -1.1672 179.7822 -0.0412 179.5715 -179.9474 -0.3346 -179.1323 -0.2003 2.0038 -179.0642 -0.2146 179.9881 178.5267 -1.2707 -0.1118 179.986 179.7803 -0.1219 0.0179 -179.9227 -179.7944 0.265 -0.0813 179.8535 -179.6915 0.2433 0.4964 -179.8369 -179.7062 -0.0396 164.6664 -14.9696 -14.7818 165.5823 -165.2545 15.535 14.125 -165.0854 -0.2321 -179.0619 179.4101 0.5804 179.1828 -0.2355 -0.4773 -179.8956 1.2936 -179.8485 -179.4665 -0.6086 179.124 -0.4364 -0.1318 -179.6922 -179.1385 1.2919 -0.2218 -179.7913 179.6072 -0.9628 0.6479 -179.9221 0.1603 -179.7747 -179.9374 0.1277 -0.4056 179.9276 179.5351 -0.1317 0.012 179.917 179.4095 -0.6854 0.8373 -179.862 -179.608 -0.3073 -0.2639 -179.8486 179.3027 -0.282 0.0702 -179.9201 -179.356 0.6537 0.3669 179.9485 -179.5379 0.0437 -0.7983 179.1919 179.9055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.35659999999973 AuxInfo=1/0/N:18,19,20,21,26,27,28,29,9,10,11,12,22,23,24,25,4,5,6,7,14,15,16,17,8,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2/rA:45SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s3;s13;s13;s1s14;s1s15;s9;s10;s11s18;s12s19;s14;s15;s16;s17;s22;s23;s24s26;s25s27;s9;s10;s11;s12;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.130699 0.000000 4.173729 1.342014 0.000000 7.567985 3.605097 4.714927 0.000000 6.730377 3.656486 4.432609 1.474237 0.000000 7.013062 2.436964 3.700608 1.433056 2.357720 0.000000 5.464308 2.557043 3.086062 2.358923 1.434231 2.378414 0.000000 5.630264 1.296735 2.339497 2.380266 2.379545 1.493760 1.491943 0.000000 8.890974 4.839582 6.025438 1.383763 2.603135 2.444628 3.718323 3.692936 0.000000 7.233996 4.926814 5.528473 2.599917 1.383271 3.715635 2.448295 3.693059 3.292431 0.000000 7.932426 3.065034 4.395741 2.450574 3.672701 1.382644 3.739798 2.609481 2.845340 4.981232 0.000000 4.662258 3.273634 3.236447 3.671612 2.447629 3.740743 1.382358 2.610915 4.981685 2.844977 5.078315 0.000000 3.050155 2.356225 1.304102 5.618018 5.217360 4.663299 3.839033 3.297638 6.937390 6.201713 5.347979 3.702249 0.000000 2.751149 3.653364 2.366425 6.925607 6.390229 6.010921 4.962139 4.595020 8.273214 7.250038 6.700007 4.517268 1.486287 0.000000 2.750856 2.996468 2.498288 5.784932 5.430016 4.911759 4.207358 3.727903 7.026709 6.364776 5.550797 4.142736 1.483990 2.531636 0.000000 1.757041 4.783125 3.549621 7.765604 7.041078 7.006919 5.637648 5.553499 9.131535 7.711347 7.813961 4.917446 2.501025 1.401677 2.979879 0.000000 1.757452 4.255952 3.642408 6.669129 6.094163 6.001109 4.916616 4.790898 7.911323 6.798834 6.764346 4.532447 2.499858 2.985727 1.401702 2.738362 0.000000 9.632958 5.169138 6.466016 2.399694 3.830663 2.779573 4.702703 4.253775 1.410163 4.678121 2.438506 6.052796 7.407251 8.781671 7.479050 9.762869 8.500598 0.000000 6.616058 5.319935 5.593764 3.828560 2.398704 4.702033 2.783868 4.255573 4.678636 1.410410 6.053388 2.439338 6.094833 6.927411 6.299768 7.171646 6.499460 6.043655 0.000000 9.215565 4.457078 5.788797 2.786937 4.238897 2.396593 4.712199 3.842187 2.440269 5.360320 1.410230 6.093086 6.732561 8.099823 6.846217 9.187402 8.002853 1.392439 6.615059 0.000000 5.367643 4.655401 4.633000 4.236508 2.783795 4.712073 2.398665 3.843836 5.360004 2.439016 6.093050 1.411070 5.004121 5.679832 5.317207 5.845964 5.448701 6.614055 1.391715 6.918742 0.000000 4.047293 4.164726 2.895939 7.570319 7.145393 6.555690 5.734000 5.216650 8.885159 8.063962 7.100372 5.381039 2.517805 1.404754 3.747275 2.417135 4.350496 9.288142 7.794196 8.504220 6.565362 0.000000 4.044706 3.038957 3.108648 5.508457 5.479605 4.540682 4.483943 3.717671 6.590072 6.537815 4.911977 4.805814 2.517866 3.741977 1.404405 4.336668 2.413720 6.837632 6.746508 6.109454 5.992799 4.759631 0.000000 2.705852 6.023876 4.725869 9.033558 8.255122 8.284244 6.848909 6.815434 10.409785 8.851784 9.083025 6.019221 3.793615 2.440327 4.344231 1.395645 3.994018 11.055866 8.196113 10.468911 6.824361 2.810013 5.667027 0.000000 2.704531 5.234434 4.856849 7.213990 6.700890 6.648372 5.716959 5.632083 8.337974 7.320962 7.344623 5.423644 3.793296 4.352222 2.442712 3.993879 1.395799 8.898698 7.069350 8.461036 6.177231 5.687364 2.808864 5.113855 0.000000 4.537128 5.537793 4.246731 8.862687 8.341407 7.901229 6.924478 6.538159 10.191225 9.158993 8.471276 6.400142 3.794989 2.425968 4.896872 2.780486 5.229361 10.635200 8.745011 9.869899 7.448203 1.396997 5.991988 2.425983 6.521547 0.000000 4.534759 4.292211 4.461265 6.150797 6.144121 5.357660 5.345449 4.744201 7.090519 7.078831 5.672522 5.652991 3.794933 4.895401 2.427244 5.217331 2.777834 7.318224 7.298842 6.687346 6.663717 5.999651 1.396930 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10.536472 5.221041 6.501897 2.431385 3.867454 2.810405 4.741240 4.271299 1.417838 4.735777 2.463195 6.119191 7.579549 8.861369 7.780604 10.120998 9.109563 0.000000 8.604199 5.349674 5.518390 3.865878 2.431653 4.734866 2.813521 4.273754 4.737469 1.418577 6.111899 2.463275 6.399165 7.035412 7.084400 7.986397 8.042074 6.109782 0.000000 9.806938 4.498267 5.835573 2.822042 4.278101 2.426454 4.748151 3.858585 2.466761 5.425529 1.416633 6.155864 6.840870 8.150504 6.976215 9.405715 8.319890 1.418472 6.687276 0.000000 7.338307 4.672491 4.535555 4.280909 2.823350 4.747493 2.429769 3.866141 5.430537 2.466549 6.152491 1.417588 5.286681 5.767356 6.068928 6.653679 6.946872 6.690326 1.416962 6.993735 0.000000 4.148921 4.013599 2.733819 7.133124 6.569419 6.263935 5.182317 4.900375 8.485533 7.387063 6.970812 4.693584 2.516319 1.428060 3.873288 2.431338 4.469285 9.015865 7.037478 8.349649 5.783598 0.000000 4.160260 2.864431 3.008669 5.643365 5.727853 4.528246 4.690424 3.751802 6.729612 6.895042 4.750288 5.096450 2.536165 3.889195 1.430167 4.495659 2.434080 6.870443 7.167529 5.998618 6.383864 5.012921 0.000000 2.743370 6.137671 4.824518 9.369114 8.688016 8.511942 7.257515 7.088165 10.757885 9.381152 9.214404 6.518120 3.865103 2.475482 4.487321 1.417926 4.141483 11.319607 8.807438 10.625652 7.422521 2.811497 5.903616 0.000000 2.731472 5.393656 4.980346 8.210454 8.024903 7.236331 6.886180 6.287213 9.337107 8.972624 7.550239 6.828884 3.857612 4.461508 2.481229 4.132731 1.416470 9.575827 8.919180 8.763487 7.928847 5.874708 2.809831 5.342740 0.000000 4.632587 5.406725 4.129250 8.407847 7.753876 7.602932 6.392326 6.240682 9.758380 8.447264 8.324486 5.736564 3.820699 2.474664 5.061396 2.818127 5.394260 10.327873 7.947445 9.687635 6.645320 1.403336 6.297172 2.440365 6.777895 0.000000 4.633239 4.177400 4.409238 6.515029 6.701400 5.469994 5.813751 4.919375 7.451244 7.822867 5.517717 6.247514 3.836260 5.065542 2.480059 5.408155 2.819120 7.475632 8.142428 6.595840 7.442835 6.289466 1.404579 6.795357 2.437007 7.507621 0.000000 4.074463 6.335473 5.004369 9.451217 8.742763 8.636530 7.341187 7.224918 10.830900 9.392490 9.362546 6.574599 4.354903 2.864222 5.314542 2.447705 5.264300 11.416402 8.791674 10.755572 7.420534 2.442456 6.678782 1.406036 6.555859 1.418236 7.730548 0.000000 4.067861 5.291190 5.235564 7.767651 7.797020 6.779856 6.825955 6.085026 8.751479 8.818001 6.913759 7.030506 4.360272 5.303166 2.872128 5.265882 2.449723 8.847083 8.969243 8.003673 8.155147 6.659987 2.442536 6.563139 1.406564 7.721313 1.415371 7.683219 0.000000 10.832216 5.803626 6.868247 2.185619 2.961817 3.463537 4.295983 4.548755 1.095667 3.192683 3.963181 5.435797 7.988629 9.151890 8.330108 10.370724 9.596008 2.184384 4.604851 3.457496 5.547546 9.243562 7.642200 11.491857 10.158696 10.471517 8.338571 11.540660 9.594006 0.000000 10.052253 5.850329 6.473927 2.953324 2.184106 4.282847 3.466499 4.544980 3.188326 1.095570 5.424205 3.964219 7.517283 8.421400 8.050773 9.512711 9.166292 4.600171 2.184778 5.540570 3.456767 8.448319 7.760578 10.475933 9.893127 9.507865 8.609690 10.476148 9.645249 2.686001 0.000000 8.002898 2.909964 4.199549 3.465279 4.532922 2.177227 4.300896 2.928431 3.962221 5.916624 1.094685 5.558443 5.057393 6.350025 5.178631 7.575226 6.535591 3.460111 6.878401 2.192361 6.730310 6.623862 4.267333 8.794545 7.056796 7.974529 5.021366 8.973584 6.414677 5.057842 6.408581 0.000000 5.371209 3.139993 2.555883 4.546008 3.469999 4.314739 2.181355 2.947859 5.930889 3.962095 5.567613 1.093386 3.158104 3.589731 4.115879 4.555769 5.020870 6.891589 3.456467 6.741167 2.188711 3.736662 4.698175 5.428437 6.167491 4.753089 5.907439 5.514771 6.553105 6.422880 5.057601 5.801253 0.000000 11.600771 6.307749 7.594821 3.425648 4.793105 3.906101 5.776630 5.365715 2.179124 5.487589 3.449988 7.131947 8.665890 9.953914 8.827991 11.212022 10.140999 1.095775 6.896664 2.177879 7.604470 10.096988 7.863447 12.414017 10.547311 11.401337 8.379253 12.503682 9.750186 2.510484 5.164322 4.359415 7.943493 0.000000 9.417923 6.440592 6.558247 4.789550 3.425394 5.769008 3.909290 5.368058 5.486594 2.179441 7.123627 3.450161 7.391107 7.940876 8.069237 8.817316 8.952434 6.894525 1.095847 7.600036 2.176581 7.907124 8.187865 9.557939 9.808985 8.716773 9.120390 9.513206 9.890300 5.165773 2.510294 7.929934 4.354909 7.585938 0.000000 10.413422 5.235537 6.572346 3.917519 5.372186 3.422555 5.786129 4.783002 3.453096 6.515518 2.179513 7.186782 7.505487 8.818878 7.551759 10.054983 8.865857 2.178326 7.782807 1.095591 8.070415 9.030944 6.486857 11.281586 9.220515 10.363458 6.958426 11.424483 8.369563 4.353362 6.592490 2.526476 7.712259 2.498190 8.691855 0.000000 7.288525 5.431750 5.057636 5.374901 3.918658 5.786072 3.424789 4.791223 6.520227 3.453345 7.183661 2.178830 5.630496 5.867642 6.446869 6.583708 7.155949 7.785696 2.177710 8.070394 1.095409 5.845391 6.950892 7.191995 8.173545 6.516901 7.997436 7.162653 8.558356 6.598997 4.353183 7.701302 2.519218 8.696080 2.497994 9.141226 0.000000 5.013519 3.443357 2.344353 6.370835 5.887132 5.513402 4.573908 4.233452 7.682688 6.754733 6.208103 4.266065 2.673618 2.160107 4.137400 3.412683 5.017618 8.190465 6.534709 7.547204 5.398818 1.093542 5.041451 3.904878 6.394353 2.177228 6.403330 3.440610 6.990417 8.445173 7.777460 5.911664 3.475882 9.255145 7.442117 8.234778 5.609968 0.000000 5.042216 2.087959 2.685443 4.720896 4.980080 3.519075 4.049322 2.907583 5.767048 6.245302 3.665077 4.714864 2.725977 4.190714 2.172875 5.072030 3.423954 5.844286 6.686257 4.936145 6.037306 5.077781 1.092860 6.450771 3.902686 6.443856 2.164660 7.039446 3.431089 6.726555 7.061538 3.191605 4.489743 6.846067 7.745284 5.443330 6.739795 4.868412 0.000000 2.823800 7.091425 5.802595 10.314250 9.609107 9.465885 8.184699 8.042952 11.703978 10.262580 10.160207 7.398902 4.745513 3.460452 5.131284 2.178221 4.498978 12.270615 9.633937 11.571279 8.236638 3.907019 6.542616 1.095584 5.511471 3.437266 7.272450 2.174665 6.834047 12.427972 11.357020 9.723488 6.308502 13.364166 10.340412 12.215754 7.931120 5.000348 7.207459 0.000000 2.801364 6.440872 5.930857 9.250158 8.999474 8.310566 7.847826 7.328957 10.383706 9.881136 8.644237 7.676688 4.733384 5.096067 3.466082 4.478375 2.175649 10.647027 9.736445 9.849811 8.702419 6.507501 3.905432 5.500514 1.095638 7.248492 3.433360 6.818471 2.174001 11.179312 10.809273 8.148382 6.963687 11.612068 10.576013 10.299188 8.845833 7.148441 4.998291 5.449567 0.000000 5.727292 5.942143 4.755685 8.718431 8.063661 7.973706 6.781652 6.679847 10.026814 8.700474 8.689972 6.140177 4.684189 3.461300 6.011056 3.913039 6.445897 10.603102 8.195262 10.002825 6.955164 2.168062 7.170453 3.434329 7.835789 1.094949 8.432104 2.184448 8.730936 10.705805 9.724387 8.375142 5.249872 11.651265 8.919065 10.674385 6.812493 2.510519 7.200853 4.345708 8.332120 0.000000 5.727667 4.552846 5.060625 6.404530 6.796153 5.388542 6.104293 5.134722 7.165005 7.945485 5.231963 6.732100 4.702039 6.019103 3.464042 6.461216 3.913824 7.035273 8.430901 6.137159 7.895089 7.165812 2.166363 7.854302 3.432290 8.434166 1.094754 8.741679 2.183015 8.055984 8.626492 4.752594 6.545679 7.852672 9.407661 6.390862 8.548738 7.163390 2.486890 8.356444 4.343383 9.313081 0.000000 4.911923 7.396579 6.069241 10.448148 9.697757 9.666603 8.317092 8.258256 11.824843 10.281041 10.401045 7.487027 5.449990 3.959335 6.386208 3.439391 6.249296 12.431391 9.607513 11.785622 8.232421 3.437866 7.758829 2.170144 7.489246 2.188898 8.781025 1.095127 8.668248 12.509500 11.357464 10.013385 6.439926 13.514395 10.265532 12.452886 7.881898 4.352528 8.131464 2.503173 7.655830 2.525983 9.802573 0.000000 4.899631 6.288473 6.310339 8.540827 8.632741 7.594401 7.751133 7.017961 9.430833 9.626252 7.639300 7.990627 5.455373 6.372155 3.967202 6.245875 3.440412 9.458426 9.813243 8.623548 9.062465 7.738472 3.438545 7.491265 2.170594 8.769637 2.187463 8.664581 1.095107 10.250839 10.398845 7.144204 7.561520 10.297658 10.704644 8.914748 9.466429 8.082235 4.340258 7.665228 2.501893 9.790115 2.526833 9.619339 0.000000 0.2459844 0.0988880 0.0831770 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= 314 315 315 316 316 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 18307 LenP2D= 56040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.23D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 317 317 317 317 317 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1505.92145836948 -1505.93457249397 -0.013114124487 -1506.01808831533 -0.083515821360 -1505.84703011941 0.171058195923 -1506.30338229097 -0.456352171564 -1506.30946073380 -0.006078442832 -1506.32711074370 -0.017650009895 -1506.32809177177 -0.000981028077 -1506.32828000638 -0.000188234608 -1506.32827975912 0.000000247259 -1506.32828152133 -0.000001762207 -1506.32807063770 0.000210883629 -1506.32811222043 -0.000041582727 -1506.32810818772 0.000004032712 -1506.32811242871 -0.000004240999 -1506.32811260889 -0.000000180178 -1506.32811261374 -0.000000004848 -1506.32811261414 -0.000000000398 -1506.32811261411 0.000000000033 -1506.32811261417 -0.000000000061 -1506.32811261 20 1.500918348256e+03 -8.749173557560e+03 3.127716098978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 402653184 MDV= 402429755 LenX= 402429755 LenY= 402320414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05834617e-01 -3.20995597e-01 -4.68784873e-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 16 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014030644 0.015937377 -0.040931820 -0.012731275 -0.009128310 0.014845600 0.009993756 0.005322685 0.008289963 -0.017539657 0.004347193 0.000797277 -0.004480280 -0.010642636 0.015153154 -0.008671493 0.011942866 -0.013589273 0.006758876 -0.010572319 0.012368152 0.031091508 0.003544600 -0.014297695 0.010654449 -0.001932252 -0.001494004 0.004685665 0.004645679 -0.007692868 -0.000468129 -0.007964705 0.010052953 -0.014249986 0.007859863 -0.004943390 -0.021479461 0.001727883 -0.006348469 0.012335844 -0.005359710 0.003229311 0.009738962 0.003824442 0.012304757 -0.002812554 0.000463248 0.009487642 0.001810488 -0.005802298 0.002594279 0.013912511 0.001866164 -0.007796691 0.012263461 0.003011890 -0.008713451 -0.005601640 -0.007850358 0.012342900 -0.014966671 0.005024837 0.000416329 0.003892363 0.000477255 0.007775376 0.006713365 -0.004995140 0.006071184 -0.008981356 0.006131539 -0.001252439 -0.000964624 -0.006406449 -0.008363235 0.000501802 0.003457354 0.011503956 0.006180280 -0.008808738 0.005122021 -0.008738136 0.006091177 -0.000936195 -0.000996214 -0.006281937 -0.008560005 0.004098883 0.001659128 -0.003646694 0.005321463 -0.000063864 -0.001921584 -0.002457273 -0.000877203 0.002097892 -0.001957783 0.000188788 0.000518266 0.004008332 -0.001733895 0.000669970 0.000556413 0.002519324 -0.003486348 0.002159049 -0.002824076 0.002830536 -0.002052982 0.002592977 -0.002356824 0.001921012 -0.001002686 -0.000328215 0.001546199 0.001628410 0.000615375 -0.001407552 -0.000476387 -0.002801310 -0.002409758 0.001177132 -0.001650894 -0.000928795 0.001350942 0.003545036 0.001801047 -0.003165136 0.000821283 -0.003565018 0.001902333 0.000324998 -0.000454447 -0.002806986 -0.002666806 0.040931820 0.008306356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1506.34584946281 -1506.34587579136 -0.000026328550 -1506.34587379725 0.000001994104 -1506.34587596864 -0.000002171383 -1506.34587602708 -0.000000058444 -1506.34587604805 -0.000000020966 -1506.34587604882 -0.000000000774 -1506.34587604883 -0.000000000014 -1506.34587604893 -0.000000000094 -1506.34587604891 0.000000000017 -1506.34587605 10 1.499592204998e+03 -8.613148197941e+03 3.060487308346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 402653184 MDV= 402429755 LenX= 402429755 LenY= 402320414 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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22.796815 22.810971 31.493413 31.589828 191.825892 121.095652 22.045431 22.044806 15.954722 15.953827 15.953642 15.953200 15.953980 15.953476 15.954277 15.955869 15.954507 15.955972 15.952298 15.955078 15.951541 15.952652 15.955389 15.953695 15.951801 15.954108 15.956033 15.954598 15.955685 15.955175 15.954347 15.954553 15.955953 15.956191 18.391437 17.450992 17.459843 17.471358 2.060661 1.619359 1.556215 1.505842 1.803415 1.500113 1.764473 1.562814 1.689178 1.608444 1.672970 1.701884 1.643420 1.711993 1.885395 1.773503 1.511844 1.509218 1.556169 1.599999 1.511766 1.563234 1.510700 1.571882 1.383192 1.181797 1.278375 1.277510 1.384548 1.368569 1.326660 1.463169 1.423295 1.420750 1.310271 1.308291 1.255744 1.299922 1.281185 1.480349 1.424058 1.310689 1.034931 1.231479 1.491104 1.008111 1.424454 1.367027 1.488655 1.410979 1.415734 0.974584 1.474255 1.610816 1.474204 1.646804 1.510686 1.292285 1.432374 1.202724 1.236337 1.167429 1.170004 1.155948 1.470044 1.243035 1.691606 1.825544 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2.146758 2.162487 1.840087 2.177954 2.015554 2.126944 2.122018 2.127773 2.048213 2.287922 2.254720 2.461133 2.815613 2.424668 2.429682 3.123598 2.978653 2.428873 2.291740 2.966542 2.801079 2.284525 2.251022 2.616705 2.538699 2.564647 2.622106 2.407506 2.075801 2.365750 2.383403 2.543066 2.593478 2.283574 2.275817 2.307152 2.395291 2.383875 2.475909 2.831849 2.872965 2.856514 2.882739 2.870605 2.848934 2.849707 2.916712 2.877055 2.880965 2.929255 2.915319 2.893283 2.947523 2.904289 2.927413 2.879900 2.831937 2.936339 2.724506 2.686185 2.947322 2.679833 2.675819 2.694496 2.788218 2.758601 2.856164 3.026579 2.876369 2.941810 2.720863 2.815809 2.872334 3.018570 3.082638 2.767313 2.898857 2.858768 2.870286 3.372100 3.101232 3.242890 3.181621 2.979157 4.033946 13.840578 13.881074 13.877619 29.853787 57.414037 57.413245 57.405487 57.407048 57.411961 57.412736 57.405047 57.402512 57.407566 57.406843 57.402534 57.405773 57.406038 57.414115 57.397799 57.398478 57.401277 57.402820 57.402868 57.391120 57.390111 57.396943 57.380023 57.385498 57.383659 57.380566 80.093108 80.040434 495.418960 1.499592204998D+03 PT9902.300S Fri Mar 9 21:29:57 2018 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 S 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 C H H H H H H H H H H H H H H H H 0.255357 -0.014502 -0.035265 0.232424 0.231699 0.263839 0.304167 -0.379556 -0.416584 -0.417766 -0.454012 -0.407678 -0.093183 0.468127 0.429740 -0.393468 -0.365526 -0.238899 -0.233774 -0.235590 -0.264667 -0.367455 -0.326540 -0.288181 -0.292328 -0.242254 -0.255593 -0.229707 -0.228812 0.251997 0.254021 0.277797 0.280518 0.230738 0.232473 0.232913 0.236197 0.265523 0.269965 0.257190 0.257743 0.235973 0.238007 0.236835 0.238096 0.00000 -9.95536 -9.95160 -9.93978 -9.93503 -9.92251 -9.92188 -9.92110 -9.91958 -9.91705 -9.91505 -9.91496 -9.91493 -9.91369 -9.91364 -9.91324 -9.91205 -9.91197 -9.91063 -9.90999 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-0.002772 0.426919 0.467746 -0.350140 -0.355035 -0.234703 -0.230537 -0.234263 -0.257332 -0.332407 -0.300202 -0.292400 -0.296747 -0.245827 -0.281255 -0.230264 -0.228019 0.247170 0.248656 0.273976 0.283989 0.227106 0.228017 0.229547 0.231591 0.281572 0.295108 0.245705 0.246245 0.234277 0.236315 0.235036 0.236576 0.00000 -1.11179968e-01 -5.08724397e-02 -3.97644325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2826 -0.1293 -1.0107 1.0574 -149.5077 -154.0980 -173.3743 -4.8056 -0.4696 0.9683 9.4856 4.8953 -14.3809 -4.8056 -0.4696 0.9683 148.9210 -16.8729 8.0199 17.3882 36.3791 -13.6314 34.5764 9.5565 -21.5142 -65.9706 -11095.9528 -3967.4678 -1728.3745 -396.7450 -140.4474 -110.2520 -8.4890 -132.8569 -80.9770 -2527.9178 -2349.0670 -828.8422 -32.4764 -43.3353 -36.4593 0 -1506.345876 3.862E-9 5.504E-5 7.0523121,3.639565,-10.6918772,-3.5728739,-0.349104,0.7199285 C01 [X(C26H16N2S1)] -0.11118 -0.0508724 -0.3976443 @ -0.000090791 0.000007636 -0.000069598 -0.000113081 0.000213576 -0.000006222 0.000048850 -0.000274028 0.000022595 0.000017238 0.000025053 0.000023029 -0.000022886 -0.000028601 -0.000037805 -0.000008857 0.000032240 0.000010785 -0.000028600 0.000031604 -0.000002304 0.000010955 -0.000083221 -0.000021188 0.000019609 -0.000032515 0.000023081 -0.000000806 0.000022128 -0.000009246 0.000057618 -0.000024031 0.000007749 0.000035616 0.000048325 0.000002988 0.000103537 0.000072252 0.000020261 -0.000006140 -0.000057372 -0.000092260 -0.000108685 0.000044676 -0.000046763 0.000041476 0.000150448 0.000166659 0.000211772 -0.000151306 0.000024746 0.000008460 0.000042033 -0.000036682 0.000031573 -0.000015790 0.000009897 -0.000062113 -0.000004659 0.000011742 -0.000024035 -0.000025556 0.000018609 -0.000051454 0.000050642 0.000021329 -0.000011962 0.000022885 0.000000970 0.000001695 -0.000102370 -0.000079860 -0.000097638 0.000092684 0.000020445 -0.000015101 -0.000020538 -0.000019342 -0.000024883 -0.000010972 -0.000035484 0.000022737 0.000047772 0.000042092 0.000066521 -0.000035789 0.000020223 -0.000017481 0.000004199 -0.000001536 -0.000010448 -0.000010914 0.000011669 -0.000007119 0.000009474 -0.000003582 -0.000003717 -0.000012891 -0.000006888 -0.000009280 -0.000007437 0.000008044 -0.000017909 0.000003687 0.000003807 0.000014272 0.000009354 -0.000008869 0.000012446 0.000001052 -0.000003064 -0.000000829 -0.000005345 0.000002864 0.000002788 -0.000024224 -0.000009021 0.000006648 0.000008372 0.000017093 0.000018481 -0.000002284 0.000001507 0.000009558 -0.000005253 -0.000007838 -0.000002179 0.000004700 0.000008672 -0.000006061 -0.000017001 -0.000004611 0.000000206 0.000007303 0.000001309 372.35659999999973 AuxInfo=1/0/N:18,19,20,21,26,27,28,29,9,10,11,12,22,23,24,25,4,5,6,7,14,15,16,17,8,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2/rA:45SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s3;s13;s13;s1s14;s1s15;s9;s10;s11s18;s12s19;s14;s15;s16;s17;s22;s23;s24s26;s25s27;s9;s10;s11;s12;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000274608 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C26H16N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.35659999999973 0 1 AuxInfo=1/0/N:18,19,20,21,26,27,28,29,9,10,11,12,22,23,24,25,4,5,6,7,14,15,16,17,8,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2/rA:45SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s3;s13;s13;s1s14;s1s15;s9;s10;s11s18;s12s19;s14;s15;s16;s17;s22;s23;s24s26;s25s27;s9;s10;s11;s12;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15598.inp" -scrdir="/scratch/" chk=000274608-Freq.chk nprocshared=4 mem=3GB #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 000274608 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 32 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 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 0 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 (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| 0.000306 0.000062 0.068168 0.023849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.184328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2546.7227933685 330 772 330 101 101 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 45 45 45 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 0 372.35659999999973 AuxInfo=1/0/N:18,19,20,21,26,27,28,29,9,10,11,12,22,23,24,25,4,5,6,7,14,15,16,17,8,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2/rA:45SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s3;s13;s13;s1s14;s1s15;s9;s10;s11s18;s12s19;s14;s15;s16;s17;s22;s23;s24s26;s25s27;s9;s10;s11;s12;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.579729 0.000000 4.563340 1.352336 0.000000 8.743313 3.625773 4.689914 0.000000 8.211194 3.667584 4.370793 1.479409 0.000000 7.841259 2.459494 3.701915 1.432179 2.357701 0.000000 6.849396 2.560310 3.011700 2.366002 1.436358 2.380194 0.000000 6.537351 1.329670 2.336411 2.363894 2.361853 1.480868 1.482215 0.000000 10.065756 4.881705 6.030406 1.407916 2.634160 2.462393 3.750513 3.699013 0.000000 9.002241 4.953931 5.464236 2.629306 1.406727 3.740072 2.465410 3.697126 3.342885 0.000000 8.441769 3.099359 4.440780 2.472448 3.698442 1.407292 3.764804 2.622425 2.867570 5.031872 0.000000 6.334234 3.282935 3.136036 3.706329 2.475634 3.769132 1.409666 2.632450 5.041698 2.868710 5.128289 0.000000 3.260432 2.407452 1.334880 5.817254 5.459347 4.805966 4.074315 3.478869 7.149092 6.483843 5.435238 3.961022 0.000000 2.856351 3.664560 2.363946 6.993557 6.468254 6.060303 5.035935 4.666799 8.361060 7.346759 6.739953 4.592367 1.491686 0.000000 2.874821 3.030715 2.508523 6.226559 6.017760 5.175527 4.757432 4.054238 7.466004 7.074181 5.630514 4.790231 1.488356 2.597708 0.000000 1.818135 4.939548 3.687368 8.229770 7.636498 7.325375 6.205406 5.927602 9.603221 8.427421 7.996565 5.611817 2.570007 1.421208 3.073827 0.000000 1.819408 4.448636 3.788775 7.536762 7.232363 6.550687 5.967746 5.419413 8.771602 8.178524 7.004718 5.795095 2.559699 3.050370 1.429256 2.827639 0.000000 10.536472 5.221041 6.501896 2.431385 3.867454 2.810405 4.741240 4.271299 1.417839 4.735777 2.463195 6.119190 7.579549 8.861370 7.780604 10.120997 9.109563 0.000000 8.604199 5.349673 5.518389 3.865878 2.431652 4.734865 2.813521 4.273754 4.737468 1.418576 6.111899 2.463275 6.399165 7.035413 7.084400 7.986397 8.042075 6.109782 0.000000 9.806938 4.498267 5.835573 2.822042 4.278102 2.426455 4.748151 3.858585 2.466761 5.425529 1.416633 6.155864 6.840870 8.150505 6.976215 9.405714 8.319890 1.418472 6.687276 0.000000 7.338308 4.672492 4.535555 4.280908 2.823349 4.747493 2.429770 3.866141 5.430536 2.466549 6.152491 1.417589 5.286681 5.767356 6.068928 6.653680 6.946873 6.690325 1.416962 6.993735 0.000000 4.148921 4.013599 2.733820 7.133124 6.569420 6.263935 5.182317 4.900375 8.485533 7.387063 6.970812 4.693585 2.516320 1.428060 3.873288 2.431339 4.469285 9.015865 7.037478 8.349649 5.783599 0.000000 4.160260 2.864431 3.008669 5.643366 5.727854 4.528246 4.690424 3.751803 6.729612 6.895043 4.750289 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6.795357 2.437007 7.507621 0.000000 4.074463 6.335473 5.004369 9.451217 8.742764 8.636531 7.341187 7.224918 10.830900 9.392490 9.362546 6.574599 4.354903 2.864222 5.314542 2.447705 5.264300 11.416402 8.791675 10.755573 7.420535 2.442456 6.678782 1.406036 6.555858 1.418236 7.730549 0.000000 4.067862 5.291190 5.235564 7.767651 7.797020 6.779856 6.825955 6.085026 8.751479 8.818000 6.913759 7.030506 4.360273 5.303167 2.872128 5.265882 2.449724 8.847082 8.969243 8.003673 8.155147 6.659988 2.442536 6.563140 1.406564 7.721313 1.415371 7.683220 0.000000 10.832216 5.803625 6.868246 2.185619 2.961817 3.463536 4.295982 4.548755 1.095666 3.192683 3.963181 5.435796 7.988628 9.151890 8.330108 10.370723 9.596008 2.184384 4.604850 3.457495 5.547545 9.243562 7.642200 11.491857 10.158695 10.471517 8.338571 11.540660 9.594006 0.000000 10.052253 5.850328 6.473927 2.953324 2.184105 4.282846 3.466499 4.544980 3.188325 1.095570 5.424205 3.964219 7.517283 8.421399 8.050772 9.512710 9.166292 4.600170 2.184777 5.540570 3.456767 8.448318 7.760577 10.475932 9.893127 9.507864 8.609690 10.476148 9.645249 2.686001 0.000000 8.002898 2.909964 4.199549 3.465279 4.532924 2.177228 4.300896 2.928431 3.962221 5.916624 1.094685 5.558444 5.057393 6.350026 5.178631 7.575226 6.535592 3.460111 6.878401 2.192361 6.730311 6.623863 4.267333 8.794545 7.056796 7.974529 5.021367 8.973585 6.414677 5.057842 6.408580 0.000000 5.371209 3.139993 2.555883 4.546008 3.469999 4.314739 2.181355 2.947859 5.930889 3.962095 5.567613 1.093386 3.158104 3.589731 4.115879 4.555769 5.020869 6.891589 3.456467 6.741166 2.188712 3.736662 4.698174 5.428437 6.167491 4.753089 5.907439 5.514772 6.553105 6.422880 5.057600 5.801253 0.000000 11.600771 6.307749 7.594821 3.425648 4.793106 3.906102 5.776630 5.365716 2.179125 5.487589 3.449989 7.131947 8.665890 9.953915 8.827991 11.212022 10.140999 1.095776 6.896664 2.177879 7.604470 10.096988 7.863448 12.414017 10.547311 11.401337 8.379254 12.503683 9.750186 2.510485 5.164322 4.359415 7.943493 0.000000 9.417923 6.440592 6.558246 4.789550 3.425393 5.769007 3.909290 5.368058 5.486593 2.179441 7.123627 3.450161 7.391107 7.940876 8.069236 8.817316 8.952434 6.894524 1.095847 7.600036 2.176580 7.907124 8.187865 9.557939 9.808984 8.716772 9.120390 9.513207 9.890300 5.165773 2.510294 7.929934 4.354909 7.585938 0.000000 10.413423 5.235538 6.572347 3.917520 5.372188 3.422556 5.786129 4.783003 3.453097 6.515519 2.179514 7.186782 7.505487 8.818879 7.551760 10.054984 8.865858 2.178327 7.782808 1.095591 8.070415 9.030945 6.486858 11.281587 9.220515 10.363459 6.958427 11.424484 8.369564 4.353362 6.592489 2.526476 7.712260 2.498189 8.691855 0.000000 7.288524 5.431749 5.057635 5.374900 3.918657 5.786072 3.424789 4.791223 6.520226 3.453345 7.183661 2.178830 5.630496 5.867642 6.446869 6.583708 7.155949 7.785695 2.177711 8.070394 1.095409 5.845391 6.950892 7.191995 8.173544 6.516900 7.997436 7.162653 8.558355 6.598997 4.353183 7.701302 2.519218 8.696080 2.497995 9.141226 0.000000 5.013518 3.443357 2.344352 6.370835 5.887132 5.513402 4.573908 4.233451 7.682688 6.754732 6.208103 4.266065 2.673618 2.160107 4.137400 3.412683 5.017617 8.190464 6.534708 7.547204 5.398818 1.093542 5.041450 3.904878 6.394353 2.177228 6.403330 3.440610 6.990417 8.445172 7.777459 5.911664 3.475881 9.255145 7.442116 8.234778 5.609968 0.000000 5.042216 2.087959 2.685443 4.720896 4.980081 3.519075 4.049322 2.907583 5.767048 6.245302 3.665077 4.714864 2.725977 4.190714 2.172875 5.072030 3.423954 5.844286 6.686257 4.936146 6.037306 5.077782 1.092860 6.450771 3.902685 6.443857 2.164660 7.039446 3.431089 6.726555 7.061538 3.191606 4.489743 6.846068 7.745284 5.443331 6.739795 4.868412 0.000000 2.823800 7.091426 5.802596 10.314250 9.609108 9.465885 8.184700 8.042952 11.703978 10.262580 10.160207 7.398902 4.745514 3.460452 5.131284 2.178222 4.498978 12.270615 9.633938 11.571280 8.236639 3.907019 6.542616 1.095584 5.511471 3.437266 7.272451 2.174664 6.834049 12.427972 11.357020 9.723489 6.308503 13.364167 10.340412 12.215755 7.931120 5.000348 7.207459 0.000000 2.801364 6.440872 5.930858 9.250158 8.999474 8.310566 7.847826 7.328958 10.383706 9.881136 8.644238 7.676688 4.733384 5.096066 3.466082 4.478374 2.175649 10.647027 9.736445 9.849812 8.702419 6.507501 3.905432 5.500514 1.095639 7.248492 3.433360 6.818471 2.174002 11.179312 10.809272 8.148382 6.963687 11.612069 10.576013 10.299189 8.845832 7.148441 4.998291 5.449568 0.000000 5.727292 5.942143 4.755685 8.718430 8.063661 7.973706 6.781652 6.679847 10.026814 8.700473 8.689972 6.140177 4.684189 3.461301 6.011056 3.913040 6.445897 10.603102 8.195261 10.002825 6.955164 2.168062 7.170453 3.434329 7.835789 1.094949 8.432105 2.184449 8.730937 10.705804 9.724387 8.375142 5.249871 11.651265 8.919065 10.674386 6.812492 2.510519 7.200853 4.345708 8.332120 0.000000 5.727667 4.552845 5.060625 6.404530 6.796153 5.388542 6.104293 5.134722 7.165005 7.945484 5.231963 6.732099 4.702038 6.019102 3.464042 6.461215 3.913824 7.035273 8.430900 6.137159 7.895089 7.165812 2.166363 7.854302 3.432289 8.434166 1.094753 8.741679 2.183015 8.055984 8.626491 4.752594 6.545678 7.852672 9.407660 6.390862 8.548737 7.163389 2.486890 8.356444 4.343383 9.313080 0.000000 4.911923 7.396579 6.069242 10.448148 9.697758 9.666603 8.317093 8.258256 11.824843 10.281041 10.401045 7.487028 5.449991 3.959334 6.386208 3.439392 6.249296 12.431392 9.607514 11.785622 8.232421 3.437866 7.758829 2.170144 7.489246 2.188898 8.781025 1.095127 8.668249 12.509500 11.357464 10.013385 6.439927 13.514396 10.265532 12.452887 7.881898 4.352529 8.131464 2.503172 7.655829 2.525984 9.802573 0.000000 4.899631 6.288473 6.310339 8.540827 8.632742 7.594401 7.751133 7.017961 9.430834 9.626252 7.639301 7.990627 5.455374 6.372155 3.967202 6.245875 3.440412 9.458426 9.813243 8.623548 9.062466 7.738473 3.438546 7.491265 2.170594 8.769638 2.187463 8.664581 1.095107 10.250839 10.398845 7.144205 7.561520 10.297658 10.704644 8.914749 9.466428 8.082235 4.340258 7.665229 2.501893 9.790116 2.526833 9.619339 0.000000 C26H16N2S 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 0 372.35659999999973 AuxInfo=1/0/N:18,19,20,21,26,27,28,29,9,10,11,12,22,23,24,25,4,5,6,7,14,15,16,17,8,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2/rA:45SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6s7;s4;s5;s6;s7;s3;s13;s13;s1s14;s1s15;s9;s10;s11s18;s12s19;s14;s15;s16;s17;s22;s23;s24s26;s25s27;s9;s10;s11;s12;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2459844 0.0988880 0.0831770 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= 22155 NPrTT= 114182 LenC2= 18307 LenP2D= 56040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.23D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 317 317 317 317 317 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1505.95190023751 -1505.95975372648 -0.007853488970 -1506.00579424642 -0.046040519936 -1505.84938290190 0.156411344524 -1506.30760709603 -0.458224194137 -1506.30965574066 -0.002048644627 -1506.34338865108 -0.033732910425 -1506.34539192420 -0.002003273115 -1506.34571025022 -0.000318326022 -1506.34572037465 -0.000010124428 -1506.34572619551 -0.000005820863 -1506.34581394638 -0.000087750868 -1506.34585304279 -0.000039096406 -1506.34583949650 0.000013546285 -1506.34585322937 -0.000013732865 -1506.34585400055 -0.000000771183 -1506.34585401205 -0.000000011505 -1506.34585401228 -0.000000000231 -1506.34585401242 -0.000000000140 -1506.34585401236 0.000000000069 -1506.34585401 20 1.499592360958e+03 -8.613148636727e+03 3.060487628388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349840 IEndB= 349840 NGot= 402653184 MDV= 402429215 LenX= 402429215 LenY= 402319874 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652400 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= 710000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 2.37D+03 2.73D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 3.85D+02 3.89D+00. 135 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 4.19D+00 2.32D-01. 135 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 2.84D-03 7.20D-03. 115 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 8.73D-07 5.13D-05. 23 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 7.03D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.21D-14 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 681 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 557.354 31.867 355.177 -13.207 -10.494 219.078 1174.609 74.449 709.578 -60.655 -40.266 459.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12913.400S Fri Mar 9 22:24:55 2018 -88.11550 -14.04693 -14.03862 -9.96958 -9.95836 -9.95536 -9.95160 -9.93978 -9.93503 -9.92250 -9.92187 -9.92110 -9.91958 -9.91705 -9.91504 -9.91496 -9.91493 -9.91369 -9.91364 -9.91323 -9.91205 -9.91196 -9.91063 -9.90999 -9.90963 -9.90960 -9.90862 -9.90857 -9.90816 -7.71757 -5.74044 -5.73519 -5.72743 -0.93764 -0.82781 -0.81240 -0.79186 -0.77806 -0.76975 -0.74273 -0.72674 -0.70259 -0.69494 -0.69053 -0.68297 -0.67636 -0.65132 -0.64903 -0.61644 -0.59056 -0.57652 -0.56830 -0.55276 -0.55015 -0.53272 -0.52077 -0.52001 -0.49583 -0.48880 -0.47760 -0.45177 -0.44565 -0.43284 -0.42641 -0.42225 -0.42170 -0.41451 -0.40428 -0.39874 -0.39351 -0.39022 -0.38760 -0.38174 -0.37809 -0.37462 -0.37191 -0.36921 -0.35177 -0.34024 -0.33915 -0.33722 -0.33182 -0.32452 -0.32029 -0.31746 -0.31502 -0.30559 -0.30200 -0.29924 -0.29566 -0.28311 -0.27355 -0.25977 -0.24940 -0.24365 -0.23985 -0.22883 -0.21008 -0.19896 -0.19086 -0.18315 -0.11113 -0.08055 -0.06134 -0.05722 -0.04648 -0.04321 -0.03175 -0.00549 -0.00256 0.00695 0.02300 0.02821 0.08545 0.09037 0.09805 0.10521 0.10771 0.11321 0.11378 0.11869 0.12258 0.12496 0.12632 0.12887 0.13015 0.13236 0.13595 0.13899 0.14855 0.15670 0.15938 0.16195 0.16912 0.18305 0.18941 0.19196 0.20059 0.20380 0.20575 0.20850 0.21713 0.22301 0.22659 0.23456 0.23902 0.24640 0.24889 0.24917 0.25917 0.26282 0.26520 0.26843 0.27369 0.27918 0.28050 0.28433 0.28577 0.28997 0.29072 0.30113 0.30860 0.31209 0.32082 0.32429 0.32624 0.32851 0.33453 0.33971 0.34390 0.34575 0.34805 0.35353 0.35446 0.35740 0.35932 0.36166 0.36358 0.36758 0.37093 0.37433 0.37747 0.38096 0.38320 0.38553 0.38643 0.39160 0.39235 0.39643 0.39859 0.40471 0.40590 0.41054 0.41131 0.41476 0.41677 0.41851 0.42778 0.43384 0.44237 0.44911 0.44955 0.45630 0.46268 0.46462 0.47303 0.48195 0.48362 0.49078 0.49772 0.50725 0.51150 0.52099 0.52640 0.53224 0.53563 0.54171 0.54637 0.56298 0.57223 0.57738 0.58605 0.59181 0.59783 0.60298 0.60349 0.60665 0.61432 0.61850 0.63089 0.64006 0.64312 0.64985 0.66012 0.66285 0.67223 0.68155 0.69619 0.70077 0.72811 0.74990 0.75537 0.75830 0.78717 0.78852 0.79809 0.81735 0.82043 0.84378 0.85649 0.88157 0.89354 0.91311 0.91573 0.92453 0.93379 0.93656 0.94791 0.95177 0.96698 0.97170 0.97623 0.98148 0.99467 1.00146 1.00329 1.01937 1.02674 1.05084 1.05970 1.06932 1.12321 1.12823 1.13636 1.13818 1.15287 1.15786 1.16897 1.18508 1.19045 1.20107 1.21575 1.21753 1.23435 1.25420 1.25829 1.26687 1.30670 1.31474 1.36761 1.37589 1.43109 1.45932 1.47396 1.48947 1.50671 1.58758 5.10552 5.14692 5.29571 7.54660 22.24786 22.26463 22.42774 22.45070 22.51595 22.52349 22.55911 22.56883 22.57300 22.57762 22.59552 22.61456 22.63051 22.63415 22.66924 22.67193 22.67935 22.69798 22.70912 22.72264 22.73314 22.73930 22.77331 22.78108 22.79682 22.81097 31.49341 31.58983 191.82589 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 S 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 C H H H H H H H H H H H H H H H H 0.198137 -0.057149 -0.117410 0.220478 0.231444 0.257286 0.251550 -0.344297 -0.402624 -0.410604 -0.444595 -0.385915 -0.002665 0.426878 0.467674 -0.350068 -0.354999 -0.234729 -0.230535 -0.234251 -0.257335 -0.332379 -0.300184 -0.292432 -0.296781 -0.245805 -0.281247 -0.230301 -0.228059 0.247175 0.248643 0.273972 0.283959 0.227113 0.228012 0.229539 0.231591 0.281593 0.295125 0.245705 0.246254 0.234279 0.236312 0.235056 0.236588 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 S 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 C 0.198137 -0.057149 -0.117410 0.220478 0.231444 0.257286 0.251550 -0.344297 -0.155449 -0.161961 -0.170623 -0.101956 -0.002665 0.426878 0.467674 -0.350068 -0.354999 -0.007616 -0.002522 -0.004713 -0.025744 -0.050787 -0.005059 -0.046726 -0.050527 -0.011526 -0.044935 0.004755 0.008529 0.00000 -1.22909478e-01 7.14102780e-02 3.91040959e-01 5.57354092e+02 3.18669317e+01 3.55176602e+02 -1.32067330e+01 -1.04937453e+01 2.19077506e+02 -3.1213 -1.3372 -0.0017 -0.0007 -0.0005 3.2636 13.8431 20.5809 33.1292 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7989 20.5781 33.1286 36.5818 89.6024 102.7378 104.9459 126.0212 140.3947 141.5117 178.8881 216.3488 223.3311 238.4141 272.4302 277.8416 307.7152 333.9781 372.3278 402.4636 407.6084 412.8214 423.5553 435.7642 442.1774 455.2038 462.1547 475.2947 491.0434 509.8223 520.0200 558.4645 570.0507 573.8774 615.3522 630.1854 637.3673 646.4310 654.4921 666.4324 700.8656 717.9928 729.7969 738.8094 742.5785 748.1446 762.4915 766.4813 768.8328 782.5992 801.4647 805.1027 875.4186 876.5201 888.3496 897.6765 920.0046 925.8137 957.0843 958.0383 963.9817 964.2559 987.9347 988.6744 991.3121 992.4480 996.6464 997.8927 1017.7495 1030.3952 1032.9861 1037.4014 1057.9353 1060.1578 1090.6581 1104.7854 1119.8999 1139.5006 1161.4454 1168.9083 1172.5437 1174.0171 1179.9697 1201.4457 1222.5469 1241.7188 1249.3282 1271.4574 1298.5011 1306.6595 1316.0206 1365.8030 1379.8917 1383.9205 1401.7014 1420.9528 1423.0649 1437.9439 1443.6606 1458.0051 1463.7024 1465.2929 1474.5595 1514.7207 1553.6670 1560.2456 1579.1562 1588.8638 1593.8807 1594.2645 1606.7582 1613.5045 1618.9620 3125.0805 3126.7914 3131.7603 3132.6553 3136.9737 3140.3582 3141.9120 3144.1256 3149.8968 3153.5717 3156.4199 3160.5222 3164.5953 3169.0289 3172.4105 3173.3682 6.7692 6.0438 5.7849 6.0685 4.2809 4.3667 4.4613 5.5724 4.7012 4.4966 6.1381 5.1653 5.6972 5.3108 5.3179 7.5594 6.1203 6.6473 5.5971 3.9461 4.5935 6.4542 5.5733 3.8284 4.2957 6.3174 5.0600 4.1383 4.8126 5.3297 4.6661 6.4698 5.0979 4.5369 7.0590 6.4650 4.5466 4.2682 6.4732 6.7860 6.9880 6.1113 3.9792 4.4865 2.4050 1.5508 1.4567 1.4857 3.4915 1.9507 2.5034 2.5177 1.3996 1.3869 1.4271 1.6760 6.8685 7.2566 1.4427 1.4366 1.3718 1.3880 2.9443 1.4140 1.6320 5.3626 1.3362 1.4599 2.2371 5.1375 1.8388 3.2668 2.1052 3.8431 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