Gaussian 09 GINC-KIMIK2026 CBGUSER 000210685 EM64L-G09RevD.01 20-Nov-2017 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 332.4005999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,19,20,15,16,17,18,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:36SSS1S1O1O1NNCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s7s11;s8s12;s5s7;s6s8;s1s3s7;s2s4s8;s1s15;s2s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15329.inp" -scrdir="/scratch/" chk=000210685.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210685 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 32 32 32 32 16 16 14 14 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 (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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 19 19 20 20 17 19 18 20 17 18 15 16 13 15 17 14 16 18 10 11 21 22 12 23 24 13 25 26 14 27 28 29 30 31 32 19 20 33 34 35 36 1.781 1.8117 1.781 1.8117 1.6141 1.6141 1.2043 1.2043 1.4946 1.4454 1.3836 1.4946 1.4454 1.3836 1.5348 1.5338 1.1082 1.1082 1.5338 1.1082 1.1082 1.5348 1.1081 1.1094 1.5348 1.1081 1.1094 1.1149 1.1166 1.1149 1.1166 1.5034 1.5034 1.1111 1.1113 1.1113 1.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 13 13 15 14 14 16 10 10 10 11 11 21 9 9 9 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 7 7 7 11 11 29 8 8 8 12 12 31 5 5 7 6 6 8 1 1 3 2 2 4 1 1 1 15 15 33 2 2 2 16 16 35 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 15 17 17 16 18 18 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 7 19 19 8 20 20 3 7 7 4 8 8 15 33 34 33 34 34 16 35 36 35 36 36 94.7565 94.7566 119.7097 122.5103 117.7356 119.7094 122.5104 117.7357 111.0668 109.7857 109.7866 110.0568 109.9685 106.0535 111.0685 109.787 109.7854 109.9666 110.0555 106.0548 110.4483 110.1008 110.0092 110.1035 110.123 105.9637 110.4494 110.1 110.0078 110.1021 110.1234 105.9659 110.9636 108.9819 107.7437 110.9719 110.5952 107.4589 110.9628 108.9827 107.7439 110.9721 110.5943 107.4595 121.4003 127.1961 111.4002 121.4005 127.1958 111.4002 122.7889 109.1333 128.0744 122.7889 109.1332 128.0746 106.9725 110.9796 110.9507 111.0794 111.0193 105.9043 106.9724 110.9506 110.9797 111.0192 111.0795 105.9044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 20 20 18 18 18 15 15 15 17 17 17 13 13 17 17 13 13 15 15 16 16 16 18 18 18 14 14 18 18 14 14 16 16 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 5 5 5 7 7 7 6 6 6 8 8 8 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 19 19 19 18 18 20 20 20 13 13 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 14 14 16 16 16 16 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 3 7 15 33 34 4 8 16 35 36 11 29 30 11 29 30 5 19 5 19 1 3 1 3 12 31 32 12 31 32 6 20 6 20 2 4 2 4 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 1 33 34 1 33 34 2 35 36 2 35 36 -179.7192 -0.3342 0.1184 -121.1984 121.3448 179.7194 0.3329 -0.1138 -121.3399 121.2032 93.554 -143.9588 -27.6514 -83.9686 38.5186 154.826 2.5905 -178.0441 -179.7698 -0.4044 178.0529 -2.6039 0.484 179.8272 -93.5313 143.9813 27.6727 83.9879 -38.4995 -154.8081 -2.5895 178.0473 179.7741 0.4108 -178.0524 2.6028 -0.4868 -179.8315 -179.9921 -58.156 58.0608 -58.0444 63.7918 -179.9914 58.1708 -179.9931 -63.7763 -179.7661 58.4257 -57.9943 58.4441 -63.364 -179.784 -58.0351 -179.8433 63.7367 179.7782 -58.4152 58.0062 58.0469 179.8535 -63.7251 -58.4322 63.3744 179.7958 -178.8262 59.8486 -59.3133 -57.0196 -178.3447 62.4933 59.4692 -61.856 178.9821 178.8622 -59.8121 59.3502 57.0568 178.3826 -62.4552 -59.434 61.8917 -178.9461 179.4392 -59.3071 58.2563 0.1192 121.3728 -121.0638 -179.4436 -58.2609 59.3025 -0.1259 121.0568 -121.3798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 216 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 36 36 36 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= 14196 NPrTT= 68360 LenC2= 10558 LenP2D= 31519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.18D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00306 0.00306 0.00315 0.00319 0.00424 0.00440 0.00577 0.00584 0.00861 0.00875 0.01008 0.01009 0.01322 0.01495 0.01554 0.03507 0.03508 0.03660 0.03661 0.04142 0.04176 0.04313 0.04802 0.04812 0.04821 0.04857 0.05119 0.05266 0.05598 0.05803 0.06677 0.07717 0.08043 0.08051 0.08281 0.08283 0.09310 0.09366 0.10470 0.10857 0.11021 0.11059 0.11990 0.11992 0.12171 0.12171 0.12700 0.12710 0.18402 0.21729 0.21908 0.21920 0.21951 0.22052 0.22307 0.23252 0.23755 0.24922 0.24989 0.24996 0.24999 0.25000 0.25003 0.25172 0.25192 0.25680 0.26637 0.27431 0.28988 0.29006 0.29059 0.29079 0.29922 0.31323 0.31465 0.31914 0.31979 0.32087 0.32150 0.32380 0.32458 0.32468 0.32481 0.32667 0.32672 0.32784 0.32791 0.32791 0.32796 0.32803 0.32853 0.32945 0.33090 0.36506 0.37981 0.42894 0.46796 0.48581 0.48780 0.94346 1.02714 RFO step: Lambda=-1.42295382D-06. 1 2 3 0.00141942 0.00000245 0.00000000 0.00000232 0.00000183 0.00000183 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 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 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 3.46328 3.56415 3.46328 3.56415 3.17919 3.17919 2.37147 2.37147 2.80686 2.67800 2.64684 2.80686 2.67800 2.64684 2.91927 2.91890 2.09667 2.09654 2.91890 2.09654 2.09667 2.91684 2.09210 2.09138 2.91684 2.09210 2.09138 2.08686 2.08711 2.08686 2.08711 2.88464 2.88464 2.08086 2.08101 2.08101 2.08086 1.60048 1.60048 2.08476 2.12743 2.07065 2.08476 2.12744 2.07065 1.96337 1.90653 1.90674 1.91259 1.91000 1.86183 1.96338 1.90676 1.90651 1.91000 1.91259 1.86183 1.94184 1.91479 1.91427 1.90675 1.90504 1.88006 1.94184 1.91479 1.91427 1.90675 1.90505 1.88006 1.95820 1.87035 1.85951 1.92873 1.92818 1.91673 1.95820 1.87036 1.85951 1.92874 1.92817 1.91673 2.15765 2.16951 1.95601 2.15766 2.16951 1.95601 2.14583 1.92491 2.21243 2.14583 1.92491 2.21243 1.87265 1.92147 1.92002 1.92000 1.91802 1.91142 1.87265 1.92002 1.92147 1.91802 1.92000 1.91143 -3.13578 -0.00023 -0.00611 -2.09528 2.07985 3.13576 0.00021 0.00613 -2.07983 2.09531 1.59040 -2.57275 -0.52178 -1.52290 0.59713 2.64810 0.01732 -3.12695 3.13155 -0.01272 3.12112 -0.02680 0.00759 -3.14033 -1.59038 2.57276 0.52180 1.52293 -0.59711 -2.64808 -0.01733 3.12696 -3.13156 0.01273 -3.12112 0.02680 -0.00759 3.14033 -3.14151 -1.01676 1.01381 -1.01363 1.11112 -3.14150 1.01694 -3.14150 -1.11092 3.13781 1.02584 -1.03591 1.01336 -1.09860 3.12283 -1.02250 -3.13446 1.08696 -3.13735 -1.02540 1.03636 1.02293 3.13488 -1.08655 -1.01294 1.09902 -3.12241 3.11261 1.02639 -1.09843 -1.05391 -3.14013 1.01824 0.99773 -1.08848 3.06988 -3.11257 -1.02634 1.09847 1.05396 3.14019 -1.01818 -0.99769 1.08854 -3.06983 -3.13309 -1.04298 1.06285 0.01119 2.10130 -2.07605 3.13310 -1.06284 1.04299 -0.01121 2.07603 -2.10132 -0.00024 0.00024 -0.00024 0.00024 -0.00020 -0.00020 0.00010 0.00010 -0.00004 -0.00005 0.00032 -0.00004 -0.00005 0.00032 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00001 0.00001 -0.00005 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00008 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00008 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 0.00007 0.00001 -0.00008 0.00007 0.00001 -0.00008 0.00002 -0.00002 -0.00004 0.00001 0.00005 -0.00002 0.00002 -0.00004 -0.00002 0.00005 0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00003 -0.00003 -0.00003 -0.00002 -0.00043 0.00040 -0.00043 0.00040 -0.00036 -0.00036 0.00003 0.00003 0.00019 -0.00030 0.00005 0.00019 -0.00030 0.00005 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00004 0.00002 0.00004 -0.00019 -0.00019 -0.00003 -0.00001 -0.00001 -0.00003 0.00007 0.00007 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00006 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00006 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00004 -0.00001 0.00002 0.00004 -0.00003 -0.00006 0.00004 -0.00001 0.00002 0.00004 -0.00003 -0.00017 -0.00001 0.00004 0.00005 0.00004 0.00005 -0.00017 -0.00001 0.00004 0.00005 0.00004 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-0.00048 0.00011 -0.00089 0.00089 -0.00089 0.00089 -0.00043 -0.00043 0.00008 0.00008 -0.00017 -0.00008 0.00073 -0.00017 -0.00008 0.00073 0.00004 0.00002 0.00007 0.00001 0.00002 0.00001 0.00007 -0.00022 0.00006 0.00004 -0.00022 0.00006 0.00004 -0.00015 -0.00014 -0.00015 -0.00014 0.00005 0.00005 -0.00008 -0.00005 -0.00005 -0.00008 -0.00004 -0.00004 -0.00005 -0.00006 0.00010 -0.00006 -0.00005 0.00010 0.00018 -0.00002 -0.00007 -0.00007 -0.00009 0.00007 0.00018 -0.00007 -0.00002 -0.00009 -0.00007 0.00007 0.00044 -0.00001 -0.00010 -0.00017 -0.00011 -0.00005 0.00044 -0.00002 -0.00010 -0.00018 -0.00011 -0.00005 0.00007 -0.00035 0.00004 0.00024 0.00015 -0.00018 0.00007 -0.00035 0.00004 0.00024 0.00015 -0.00018 -0.00010 0.00031 -0.00023 -0.00010 0.00031 -0.00023 0.00033 0.00011 -0.00044 0.00033 0.00011 -0.00044 0.00002 -0.00022 -0.00027 0.00014 0.00051 -0.00018 0.00002 -0.00027 -0.00022 0.00051 0.00014 -0.00018 0.00161 0.00151 -0.00290 -0.00296 -0.00242 -0.00158 -0.00149 0.00285 0.00237 0.00292 -0.00068 -0.00057 -0.00092 -0.00016 -0.00006 -0.00041 0.00434 -0.00238 0.00384 -0.00288 0.00000 -0.00011 0.00051 0.00040 0.00068 0.00058 0.00093 0.00017 0.00006 0.00042 -0.00427 0.00233 -0.00377 0.00283 0.00002 0.00011 -0.00050 -0.00041 0.00000 -0.00005 -0.00001 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00003 -0.00207 -0.00213 -0.00199 -0.00211 -0.00217 -0.00203 -0.00211 -0.00216 -0.00203 0.00206 0.00212 0.00198 0.00210 0.00215 0.00202 0.00210 0.00216 0.00202 -0.00001 0.00023 0.00019 0.00014 0.00038 0.00034 -0.00009 0.00015 0.00011 0.00002 -0.00022 -0.00018 -0.00013 -0.00036 -0.00032 0.00010 -0.00014 -0.00010 -0.00309 -0.00326 -0.00307 0.00369 0.00352 0.00371 0.00302 0.00300 0.00319 -0.00363 -0.00365 -0.00346 -0.00132 0.00130 -0.00132 0.00129 -0.00079 -0.00079 0.00011 0.00011 0.00002 -0.00038 0.00078 0.00002 -0.00038 0.00078 0.00002 0.00002 0.00006 -0.00002 0.00002 -0.00002 0.00006 -0.00020 0.00002 0.00006 -0.00020 0.00002 0.00006 -0.00013 -0.00010 -0.00013 -0.00010 -0.00014 -0.00014 -0.00011 -0.00006 -0.00006 -0.00011 0.00002 0.00002 -0.00004 -0.00010 0.00012 -0.00004 -0.00010 0.00012 0.00012 -0.00001 -0.00005 -0.00005 -0.00008 0.00006 0.00012 -0.00005 -0.00001 -0.00008 -0.00005 0.00006 0.00038 0.00002 -0.00011 -0.00015 -0.00007 -0.00008 0.00038 0.00002 -0.00011 -0.00015 -0.00007 -0.00008 -0.00010 -0.00036 0.00009 0.00029 0.00019 -0.00013 -0.00010 -0.00036 0.00009 0.00030 0.00019 -0.00013 -0.00006 0.00008 -0.00006 -0.00006 0.00008 -0.00006 0.00027 0.00010 -0.00037 0.00027 0.00010 -0.00037 -0.00023 -0.00045 -0.00052 0.00041 0.00074 0.00004 -0.00023 -0.00052 -0.00045 0.00074 0.00042 0.00004 0.00080 0.00177 -0.00313 -0.00324 -0.00267 -0.00076 -0.00175 0.00309 0.00263 0.00320 -0.00155 -0.00148 -0.00177 -0.00066 -0.00060 -0.00088 0.00456 -0.00198 0.00370 -0.00284 -0.00061 0.00042 0.00028 0.00130 0.00155 0.00149 0.00177 0.00066 0.00060 0.00088 -0.00449 0.00192 -0.00363 0.00279 0.00062 -0.00042 -0.00026 -0.00130 0.00000 -0.00005 -0.00001 0.00001 -0.00004 0.00000 0.00005 0.00000 0.00004 -0.00253 -0.00260 -0.00245 -0.00256 -0.00263 -0.00248 -0.00256 -0.00263 -0.00248 0.00252 0.00259 0.00244 0.00255 0.00262 0.00247 0.00255 0.00262 0.00247 -0.00060 -0.00027 -0.00043 -0.00042 -0.00010 -0.00026 -0.00065 -0.00033 -0.00049 0.00060 0.00028 0.00044 0.00043 0.00011 0.00027 0.00066 0.00034 0.00050 -0.00274 -0.00318 -0.00240 0.00385 0.00341 0.00419 0.00268 0.00233 0.00312 -0.00379 -0.00413 -0.00335 3.46196 3.56545 3.46196 3.56545 3.17840 3.17840 2.37158 2.37158 2.80688 2.67762 2.64762 2.80688 2.67761 2.64762 2.91929 2.91892 2.09673 2.09652 2.91892 2.09652 2.09673 2.91665 2.09212 2.09144 2.91665 2.09212 2.09143 2.08673 2.08700 2.08673 2.08700 2.88450 2.88450 2.08075 2.08095 2.08095 2.08075 1.60050 1.60050 2.08473 2.12733 2.07077 2.08472 2.12734 2.07077 1.96349 1.90652 1.90669 1.91254 1.90992 1.86189 1.96350 1.90672 1.90650 1.90992 1.91254 1.86189 1.94222 1.91481 1.91416 1.90660 1.90497 1.87998 1.94222 1.91481 1.91416 1.90659 1.90497 1.87998 1.95810 1.86999 1.85960 1.92903 1.92837 1.91660 1.95810 1.87000 1.85959 1.92903 1.92836 1.91660 2.15759 2.16960 1.95596 2.15759 2.16959 1.95596 2.14611 1.92500 2.21206 2.14611 1.92501 2.21206 1.87242 1.92102 1.91950 1.92042 1.91876 1.91146 1.87242 1.91950 1.92102 1.91875 1.92042 1.91146 -3.13498 0.00155 -0.00924 -2.09853 2.07718 3.13500 -0.00154 0.00922 -2.07720 2.09851 1.58886 -2.57423 -0.52355 -1.52356 0.59653 2.64721 0.02188 -3.12892 3.13524 -0.01555 3.12052 -0.02638 0.00787 -3.13903 -1.58883 2.57425 0.52357 1.52359 -0.59651 -2.64720 -0.02182 3.12888 -3.13519 0.01552 -3.12050 0.02639 -0.00785 3.13903 -3.14151 -1.01682 1.01380 -1.01362 1.11108 -3.14150 1.01699 -3.14150 -1.11088 3.13528 1.02325 -1.03836 1.01080 -1.10123 3.12035 -1.02506 -3.13709 1.08449 -3.13483 -1.02281 1.03880 1.02548 3.13750 -1.08408 -1.01039 1.10164 -3.11994 3.11201 1.02612 -1.09886 -1.05434 -3.14023 1.01798 0.99708 -1.08881 3.06940 -3.11197 -1.02606 1.09891 1.05439 3.14029 -1.01792 -0.99703 1.08888 -3.06934 -3.13584 -1.04617 1.06045 0.01504 2.10471 -2.07186 3.13578 -1.06051 1.04611 -0.01500 2.07189 -2.10467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000058 0.005545 0.001419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.458311e-06 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 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 19 19 20 20 17 19 18 20 17 18 15 16 13 15 17 14 16 18 10 11 21 22 12 23 24 13 25 26 14 27 28 29 30 31 32 19 20 33 34 35 36 1.8327 1.8861 1.8327 1.8861 1.6824 1.6824 1.2549 1.2549 1.4853 1.4171 1.4006 1.4853 1.4171 1.4006 1.5448 1.5446 1.1095 1.1094 1.5446 1.1094 1.1095 1.5435 1.1071 1.1067 1.5435 1.1071 1.1067 1.1043 1.1045 1.1043 1.1045 1.5265 1.5265 1.1011 1.1012 1.1012 1.1011 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 13 13 15 14 14 16 10 10 10 11 11 21 9 9 9 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 7 7 7 11 11 29 8 8 8 12 12 31 5 5 7 6 6 8 1 1 3 2 2 4 1 1 1 15 15 33 2 2 2 16 16 35 1 2 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 15 17 17 16 18 18 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 7 19 19 8 20 20 3 7 7 4 8 8 15 33 34 33 34 34 16 35 36 35 36 36 91.7007 91.7007 119.4482 121.8928 118.6397 119.4479 121.8932 118.6396 112.4928 109.2363 109.2482 109.5833 109.4348 106.6749 112.4931 109.2494 109.2349 109.4347 109.5832 106.6749 111.2593 109.7093 109.6794 109.2488 109.1509 107.7195 111.259 109.7092 109.6797 109.2486 109.1512 107.7196 112.1966 107.1631 106.5421 110.5083 110.4767 109.8205 112.1967 107.1636 106.5419 110.5086 110.4761 109.8205 123.6245 124.304 112.0713 123.6245 124.3039 112.0713 122.9472 110.2892 126.7626 122.947 110.2892 126.7628 107.2949 110.092 110.009 110.0081 109.8942 109.5164 107.2949 110.0089 110.092 109.8942 110.0081 109.5166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-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 19 19 17 17 17 20 20 18 18 18 15 15 15 17 17 17 13 13 17 17 13 13 15 15 16 16 16 18 18 18 14 14 18 18 14 14 16 16 11 11 11 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 5 5 5 7 7 7 6 6 6 8 8 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 17 17 19 19 19 18 18 20 20 20 13 13 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 14 14 16 16 16 16 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 3 7 15 33 34 4 8 16 35 36 11 29 30 11 29 30 5 19 5 19 1 3 1 3 12 31 32 12 31 32 6 20 6 20 2 4 2 4 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 1 33 34 1 33 34 2 35 36 2 35 -179.6668 -0.013 -0.3501 -120.051 119.1666 179.6658 0.012 0.3513 -119.1653 120.0522 91.1234 -147.4077 -29.8959 -87.256 34.2129 151.7247 0.9921 -179.1608 179.4243 -0.7286 178.8271 -1.5355 0.4351 -179.9276 -91.1218 147.4085 29.8967 87.2577 -34.2119 -151.7238 -0.993 179.1617 -179.4254 0.7293 -178.8269 1.5357 -0.4347 179.9279 -179.9955 -58.2563 58.0869 -58.0768 63.6623 -179.9945 58.2665 -179.9944 -63.6512 179.783 58.7765 -59.3535 58.0614 -62.9451 178.925 -58.5851 -179.5916 62.2785 -179.7568 -58.751 59.3793 58.6094 179.6153 -62.2545 -58.0369 62.9689 -178.9008 178.3392 58.8079 -62.9353 -60.3847 -179.916 58.3408 57.1659 -62.3654 175.8914 -178.3373 -58.8051 62.9379 60.3872 179.9194 -58.3377 -57.1636 62.3686 -175.8885 -179.5131 -59.7586 60.8967 0.6411 120.3956 -118.9491 179.5135 -60.8965 59.759 -0.6424 118.9476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.6547 -0.1850 -0.4985 0.1507 0.0935 -0.2526 0.2263 -0.0583 -0.1709 -0.1075 -18729.4198 -2245.4726 -463.4198 -2147.6135 20.4235 -682.2360 67.9927 225.0686 47.6981 -4242.9197 -3435.2820 -411.6330 207.1900 15.7013 -273.7616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.4005999999998 AuxInfo=1/0/N:9,10,11,12,13,14,19,20,15,16,17,18,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:36SSS1S1O1O1NNCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s7s11;s8s12;s5s7;s6s8;s1s3s7;s2s4s8;s1s15;s2s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.626618 0.000000 3.089140 11.787460 0.000000 11.787580 3.089139 10.549508 0.000000 3.982448 11.431338 5.109011 9.123646 0.000000 11.431007 3.982448 9.122811 5.109012 10.362359 0.000000 2.664730 11.198164 2.759116 9.364477 2.356414 9.369571 0.000000 11.198028 2.664731 9.364018 2.759117 9.369943 2.356414 8.905705 0.000000 6.337136 7.340096 4.802186 5.812081 4.677596 5.744651 3.875815 5.082040 0.000000 7.339995 6.337138 5.811728 4.802198 5.744920 4.677595 5.082030 3.875812 1.544810 0.000000 4.867824 8.771410 3.766898 7.017709 3.548090 6.992140 2.514145 6.412914 1.544615 2.568655 0.000000 8.771360 4.867837 7.017528 3.766945 6.992280 3.548066 6.412915 2.514148 2.568660 1.544614 3.947307 0.000000 4.103340 9.838091 3.193652 8.138367 2.853200 8.144061 1.485327 7.630920 2.548971 3.934105 1.543527 5.117557 0.000000 9.837898 4.103343 8.137727 3.193662 8.144550 2.853194 7.630900 1.485328 3.934104 2.548965 5.117546 1.543527 6.446890 0.000000 2.756674 11.842283 4.030400 9.716048 1.254927 10.349251 1.417135 9.625139 4.715357 5.826956 3.358659 7.176669 2.506825 8.336246 0.000000 11.842065 2.756674 9.715464 4.030400 10.349385 1.254928 9.624952 1.417135 5.826821 4.715352 7.176597 3.358643 8.336008 2.506821 10.487515 0.000000 1.832689 11.999876 1.682353 10.360072 3.594332 9.761063 1.400647 9.602364 4.697980 5.799532 3.343852 7.149962 2.523156 8.302156 2.423389 10.179938 0.000000 11.999868 1.832690 10.359877 1.682352 9.761574 3.594333 9.602563 1.400648 5.799693 4.697983 7.150040 3.343875 8.302444 2.523161 10.180267 2.423389 10.441582 0.000000 1.886068 13.254687 4.327893 11.104930 2.462570 11.576850 2.442162 10.958677 6.086150 7.110008 4.629082 8.530080 3.838853 9.614859 1.526488 11.792513 2.668554 11.566951 0.000000 13.254544 1.886069 11.104539 4.327893 11.576959 2.462569 10.958564 2.442162 7.109935 6.086153 8.530043 4.629081 9.614715 3.838852 11.792528 1.526488 11.566736 2.668555 13.145320 0.000000 6.780912 7.186647 5.515383 5.478667 4.490281 6.189427 4.168322 5.202536 1.109510 2.178725 2.183043 2.794530 2.775323 4.226633 4.790563 6.068629 5.208593 5.671938 6.268514 7.203430 0.000000 6.532312 7.413322 4.523428 6.322406 5.327539 5.485237 4.151586 5.215792 1.109443 2.178829 2.181074 2.796193 2.777194 4.225208 5.208780 5.713621 4.762995 6.050898 6.528920 6.968248 1.779969 0.000000 7.413146 6.532340 6.321936 4.523381 5.485715 5.327745 5.215819 4.151701 2.178845 1.109442 2.796127 2.181073 4.225316 2.777383 5.713854 5.208928 6.050677 4.763025 6.968352 6.529027 2.530134 3.093534 0.000000 7.186509 6.780806 5.478051 5.515165 6.189777 4.490293 5.202471 4.168189 2.178708 1.109511 2.794582 2.183042 4.226521 2.775117 6.068804 4.790514 5.671660 5.208434 7.203556 6.268474 3.093413 2.530019 1.779969 0.000000 4.971813 8.920269 4.510785 6.837147 3.104322 7.449932 2.768071 6.591056 2.182864 2.806442 1.107091 4.244121 2.175966 5.243574 3.151381 7.517408 3.757246 7.200306 4.402009 8.858351 2.536010 3.097188 2.576826 3.130722 0.000000 4.626530 9.105170 3.215480 7.534749 4.229198 6.875319 2.741320 6.603578 2.182194 2.810397 1.106710 4.246539 2.174415 5.245870 3.758799 7.234094 3.106753 7.505169 4.767830 8.668013 3.097941 2.528650 3.139681 2.579651 1.787812 0.000000 8.920185 4.971856 6.837030 4.510860 7.449704 3.104284 6.590865 2.768090 2.806244 2.182863 4.244036 1.107092 5.243296 2.175963 7.517225 3.151371 7.200175 3.757298 8.858217 4.402028 3.130298 2.576675 3.097187 2.536166 4.784817 4.440596 0.000000 9.105296 4.626529 7.534982 3.215556 6.875467 4.229150 6.603795 2.741310 2.810612 2.182197 4.246635 1.106709 5.246185 2.174418 7.234252 3.758759 7.505365 3.106775 8.668115 4.767806 2.579830 3.140126 2.528493 3.097940 4.440542 4.789091 1.787814 0.000000 4.391647 9.905466 2.760123 8.520233 3.817696 7.979252 2.096135 7.734448 2.793248 4.236881 2.190055 5.249256 1.104317 6.642356 3.334655 8.272298 2.638355 8.492070 4.498259 9.524879 3.113939 2.562746 4.772566 4.432609 3.097299 2.533723 5.139344 5.441597 0.000000 4.706538 9.777881 4.187717 7.939146 2.457100 8.518253 2.088100 7.759505 2.826168 4.256680 2.189753 5.282874 1.104451 6.669012 2.571180 8.561209 3.347138 8.259969 4.049336 9.742403 2.597807 3.169971 4.432799 4.790556 2.508822 3.095000 5.483037 5.177200 1.807330 0.000000 9.905272 4.391660 8.519529 2.760133 7.980078 3.817696 7.734568 2.096141 4.237001 2.793223 5.249293 2.190059 6.642567 1.104317 8.272750 3.334659 8.491803 2.638365 9.525158 4.498265 4.432986 4.772578 2.562932 3.113588 5.139680 5.441139 3.097300 2.533752 7.008654 6.797871 0.000000 9.777538 4.706534 7.938110 4.187719 8.518726 2.457090 7.759306 2.088096 4.256537 2.826172 5.282797 2.189745 6.668772 1.104450 8.561380 2.571173 8.259441 3.347135 9.742502 4.049326 4.790521 4.432410 3.170291 2.597605 5.483433 5.176818 2.508788 3.094994 6.797261 7.058716 1.807329 0.000000 2.489311 13.440826 5.031424 11.150862 2.807048 11.824563 3.178554 11.115902 6.468289 7.305075 4.981395 8.774149 4.489057 9.728340 2.166315 12.012972 3.420390 11.697215 1.101143 13.386462 6.675974 7.040590 7.015994 7.363866 4.541876 5.067553 9.210153 8.932893 5.272050 4.706395 9.527739 9.837401 0.000000 2.488234 13.999671 5.020212 11.823178 2.811908 12.454573 3.168038 11.788037 6.851553 7.974131 5.473517 9.336396 4.487599 10.487198 2.164926 12.634993 3.412304 12.337351 1.101225 13.947162 6.911271 7.253525 7.842722 8.145977 5.273030 5.715436 9.642454 9.388276 5.068250 4.507147 10.402614 10.674087 1.798727 0.000000 13.999431 2.488232 11.822541 5.020194 12.454767 2.811905 11.787861 3.168028 7.974020 6.851544 9.336330 5.473505 10.486985 4.487585 12.635025 2.164926 12.337002 3.412292 13.947167 1.101225 8.145851 7.842515 7.253672 6.911185 9.642646 9.388095 5.273032 5.715407 10.402181 10.673967 5.068242 4.507122 14.146093 14.787588 0.000000 13.440750 2.489312 11.150695 5.031438 11.824440 2.807049 11.115757 3.178562 7.304980 6.468308 8.774112 4.981405 9.728137 4.489065 12.012861 2.166314 11.697085 3.420401 13.386383 1.101143 7.363623 7.015914 7.040669 6.676025 9.210220 8.932920 4.541911 5.067530 9.527458 9.837120 5.272063 4.706393 13.711973 14.145959 1.798729 0.000000 0.5785788 0.0602765 0.0558032 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 68360 LenC2= 10461 LenP2D= 31231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.10D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2317.44883560139 -2317.09636998216 0.352465619230 -2317.72373633267 -0.627366350508 -2317.77697576135 -0.053239428686 -2317.83996803572 -0.062992274364 -2317.84598656057 -0.006018524856 -2317.84642534681 -0.000438786242 -2317.84655156244 -0.000126215623 -2317.84656310555 -0.000011543112 -2317.84673095562 -0.000167850069 -2317.84673021826 0.000000737361 -2317.84673118746 -0.000000969199 -2317.84673142953 -0.000000242078 -2317.84673150909 -0.000000079554 -2317.84673151107 -0.000000001979 -2317.84673151123 -0.000000000166 -2317.84673151129 -0.000000000056 -2317.84673151121 0.000000000077 -2317.84673151 18 2.311299499790e+03 -9.340928471241e+03 2.779102075236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45612842e-04 5.01821965e-05 -6.79644484e-04 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 16 16 16 16 8 8 7 7 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 -0.029552288 -0.023066932 0.016272241 0.029545098 0.023093066 -0.016247904 0.018735490 -0.050411894 -0.005419738 -0.018752335 0.050401162 0.005472288 0.025189586 0.067897801 -0.017158803 -0.025172505 -0.067923996 0.017083846 0.005042976 0.012529631 -0.006740097 -0.005039731 -0.012538363 0.006726505 -0.000852779 0.000094601 0.002124214 0.000864689 -0.000095942 -0.002126540 -0.001492488 -0.001276702 0.001564777 0.001485319 0.001272518 -0.001560117 -0.006807820 0.002548095 -0.004312833 0.006804795 -0.002552541 0.004308640 -0.004659588 -0.061134327 0.005847829 0.004643796 0.061145278 -0.005776364 -0.004518396 0.034529125 -0.000902721 0.004530833 -0.034529548 0.000865205 -0.014088632 0.023359548 0.005074746 0.014095755 -0.023350466 -0.005098956 0.000019610 0.001283931 0.000570436 0.000007853 -0.001381791 0.000490133 -0.000009381 0.001382293 -0.000487904 -0.000022236 -0.001284767 -0.000567045 -0.000113393 0.001438485 -0.002279911 -0.000358512 -0.000173469 -0.002923892 0.000114574 -0.001437290 0.002274257 0.000360171 0.000178473 0.002920350 -0.003245334 0.002731794 0.006312033 -0.002978971 -0.004185863 0.006240054 0.003249523 -0.002725069 -0.006315271 0.002975876 0.004190524 -0.006233615 0.003792925 -0.002489144 -0.004052203 0.005943271 -0.002296142 -0.000146562 -0.005943809 0.002293689 0.000148894 -0.003793943 0.002484229 0.004054030 0.067923996 0.017448204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2317.87073800452 -2317.87113162664 -0.000393622124 -2317.87102827016 0.000103356488 -2317.87116139955 -0.000133129397 -2317.87116515163 -0.000003752078 -2317.87128213467 -0.000116983037 -2317.87128110866 0.000001026007 -2317.87128215830 -0.000001049635 -2317.87128251128 -0.000000352984 -2317.87128255953 -0.000000048248 -2317.87128256334 -0.000000003814 -2317.87128256343 -0.000000000084 -2317.87128256348 -0.000000000053 -2317.87128256 13 2.310242753901e+03 -9.286331987366e+03 2.752344656219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 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 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 -88.131957 -88.131957 -88.070399 -88.070399 -18.784979 -18.784979 -14.090470 -14.090469 -10.048101 -10.048100 -10.026129 -10.026128 -9.968644 -9.968643 -9.953987 -9.953984 -9.909929 -9.909924 -9.906872 -9.906788 -7.732948 -7.732947 -7.672279 -7.672279 -5.755829 -5.755829 -5.751290 -5.751289 -5.742500 -5.742500 -5.695507 -5.695507 -5.689489 -5.689488 -5.682629 -5.682629 -1.000176 -1.000173 -0.922794 -0.922782 -0.782719 -0.781524 -0.742903 -0.735138 -0.735132 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EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H16N2O2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.4005999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,19,20,15,16,17,18,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:36SSS1S1O1O1NNCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s7s11;s8s12;s5s7;s6s8;s1s3s7;s2s4s8;s1s15;s2s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26110.inp" -scrdir="/scratch/" chk=000210685-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 000210685 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 32 32 32 32 16 16 14 14 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 (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| 0.000453 0.000119 0.053475 0.020879 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.366288e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1905.8733055890 264 592 264 91 91 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 36 36 36 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 0 332.4005999999998 AuxInfo=1/0/N:9,10,11,12,13,14,19,20,15,16,17,18,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:36SSS1S1O1O1NNCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s7s11;s8s12;s5s7;s6s8;s1s3s7;s2s4s8;s1s15;s2s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.626618 0.000000 3.089140 11.787459 0.000000 11.787581 3.089139 10.549507 0.000000 3.982449 11.431339 5.109011 9.123647 0.000000 11.431007 3.982448 9.122811 5.109012 10.362359 0.000000 2.664731 11.198164 2.759115 9.364477 2.356415 9.369570 0.000000 11.198029 2.664731 9.364017 2.759117 9.369944 2.356414 8.905705 0.000000 6.337137 7.340095 4.802185 5.812081 4.677597 5.744650 3.875815 5.082040 0.000000 7.339995 6.337138 5.811727 4.802198 5.744920 4.677594 5.082029 3.875813 1.544810 0.000000 4.867825 8.771410 3.766898 7.017709 3.548091 6.992140 2.514145 6.412915 1.544615 2.568655 0.000000 8.771360 4.867837 7.017528 3.766945 6.992280 3.548066 6.412915 2.514148 2.568660 1.544614 3.947307 0.000000 4.103341 9.838091 3.193651 8.138367 2.853201 8.144060 1.485327 7.630921 2.548971 3.934105 1.543527 5.117557 0.000000 9.837898 4.103343 8.137726 3.193662 8.144550 2.853193 7.630900 1.485328 3.934103 2.548965 5.117546 1.543527 6.446890 0.000000 2.756674 11.842283 4.030399 9.716048 1.254928 10.349250 1.417136 9.625140 4.715357 5.826956 3.358659 7.176669 2.506825 8.336246 0.000000 11.842066 2.756673 9.715464 4.030399 10.349386 1.254928 9.624952 1.417134 5.826821 4.715353 7.176597 3.358644 8.336008 2.506820 10.487515 0.000000 1.832690 11.999875 1.682353 10.360071 3.594332 9.761062 1.400647 9.602364 4.697980 5.799532 3.343852 7.149962 2.523155 8.302156 2.423389 10.179938 0.000000 11.999868 1.832690 10.359877 1.682352 9.761575 3.594332 9.602562 1.400647 5.799693 4.697983 7.150040 3.343875 8.302444 2.523161 10.180267 2.423388 10.441582 0.000000 1.886069 13.254687 4.327893 11.104929 2.462569 11.576850 2.442162 10.958678 6.086151 7.110008 4.629082 8.530080 3.838854 9.614859 1.526488 11.792514 2.668554 11.566951 0.000000 13.254544 1.886069 11.104539 4.327893 11.576960 2.462568 10.958563 2.442162 7.109935 6.086154 8.530043 4.629081 9.614715 3.838852 11.792528 1.526488 11.566736 2.668555 13.145321 0.000000 6.780912 7.186647 5.515381 5.478668 4.490281 6.189426 4.168321 5.202537 1.109510 2.178725 2.183042 2.794530 2.775322 4.226633 4.790563 6.068629 5.208593 5.671938 6.268513 7.203430 0.000000 6.532312 7.413323 4.523428 6.322407 5.327539 5.485237 4.151585 5.215793 1.109443 2.178829 2.181074 2.796194 2.777194 4.225209 5.208779 5.713621 4.762994 6.050899 6.528920 6.968248 1.779969 0.000000 7.413147 6.532340 6.321936 4.523380 5.485716 5.327745 5.215819 4.151701 2.178845 1.109442 2.796127 2.181072 4.225316 2.777383 5.713855 5.208928 6.050677 4.763025 6.968352 6.529027 2.530134 3.093534 0.000000 7.186509 6.780807 5.478050 5.515165 6.189777 4.490292 5.202470 4.168189 2.178708 1.109511 2.794582 2.183042 4.226520 2.775118 6.068804 4.790514 5.671660 5.208434 7.203556 6.268474 3.093412 2.530020 1.779969 0.000000 4.971813 8.920269 4.510784 6.837147 3.104322 7.449931 2.768071 6.591056 2.182865 2.806442 1.107092 4.244121 2.175967 5.243574 3.151381 7.517408 3.757246 7.200306 4.402009 8.858351 2.536010 3.097188 2.576826 3.130722 0.000000 4.626530 9.105171 3.215479 7.534749 4.229198 6.875319 2.741320 6.603579 2.182195 2.810397 1.106711 4.246540 2.174415 5.245870 3.758798 7.234095 3.106752 7.505169 4.767830 8.668013 3.097941 2.528651 3.139682 2.579651 1.787813 0.000000 8.920186 4.971856 6.837029 4.510860 7.449704 3.104284 6.590865 2.768090 2.806244 2.182863 4.244036 1.107093 5.243295 2.175963 7.517225 3.151371 7.200175 3.757298 8.858217 4.402028 3.130298 2.576676 3.097187 2.536167 4.784817 4.440597 0.000000 9.105296 4.626529 7.534981 3.215557 6.875467 4.229149 6.603795 2.741311 2.810612 2.182197 4.246635 1.106709 5.246185 2.174418 7.234252 3.758759 7.505365 3.106775 8.668115 4.767806 2.579830 3.140126 2.528492 3.097939 4.440542 4.789091 1.787814 0.000000 4.391648 9.905467 2.760122 8.520233 3.817697 7.979252 2.096135 7.734448 2.793248 4.236881 2.190055 5.249257 1.104317 6.642356 3.334655 8.272298 2.638355 8.492070 4.498259 9.524879 3.113938 2.562746 4.772566 4.432609 3.097300 2.533723 5.139345 5.441596 0.000000 4.706539 9.777881 4.187717 7.939145 2.457100 8.518253 2.088099 7.759505 2.826168 4.256680 2.189753 5.282875 1.104451 6.669012 2.571180 8.561210 3.347138 8.259969 4.049336 9.742403 2.597806 3.169972 4.432798 4.790556 2.508821 3.095000 5.483037 5.177200 1.807330 0.000000 9.905273 4.391660 8.519528 2.760133 7.980079 3.817695 7.734568 2.096141 4.237001 2.793223 5.249293 2.190058 6.642567 1.104317 8.272750 3.334659 8.491803 2.638366 9.525158 4.498265 4.432986 4.772579 2.562932 3.113588 5.139680 5.441140 3.097300 2.533751 7.008654 6.797871 0.000000 9.777538 4.706534 7.938110 4.187719 8.518726 2.457090 7.759306 2.088097 4.256537 2.826172 5.282796 2.189744 6.668771 1.104450 8.561379 2.571174 8.259441 3.347136 9.742501 4.049326 4.790521 4.432410 3.170290 2.597605 5.483433 5.176818 2.508789 3.094994 6.797261 7.058716 1.807328 0.000000 2.489311 13.440826 5.031424 11.150862 2.807048 11.824562 3.178555 11.115902 6.468290 7.305076 4.981395 8.774149 4.489057 9.728340 2.166315 12.012972 3.420390 11.697215 1.101143 13.386462 6.675973 7.040590 7.015994 7.363866 4.541876 5.067552 9.210154 8.932893 5.272050 4.706394 9.527739 9.837401 0.000000 2.488234 13.999671 5.020212 11.823178 2.811907 12.454573 3.168039 11.788038 6.851554 7.974131 5.473517 9.336397 4.487599 10.487199 2.164926 12.634994 3.412304 12.337352 1.101225 13.947163 6.911270 7.253525 7.842722 8.145977 5.273030 5.715436 9.642454 9.388276 5.068250 4.507146 10.402615 10.674087 1.798727 0.000000 13.999431 2.488232 11.822541 5.020194 12.454768 2.811906 11.787860 3.168028 7.974020 6.851545 9.336330 5.473505 10.486985 4.487585 12.635025 2.164926 12.337001 3.412292 13.947168 1.101225 8.145851 7.842515 7.253672 6.911185 9.642646 9.388096 5.273032 5.715407 10.402181 10.673968 5.068242 4.507123 14.146093 14.787588 0.000000 13.440751 2.489311 11.150695 5.031438 11.824440 2.807049 11.115757 3.178562 7.304980 6.468309 8.774113 4.981405 9.728137 4.489065 12.012861 2.166314 11.697085 3.420401 13.386384 1.101142 7.363623 7.015914 7.040669 6.676026 9.210220 8.932921 4.541911 5.067530 9.527459 9.837120 5.272063 4.706394 13.711973 14.145960 1.798729 0.000000 C12H16N2O2S4 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 0 332.4005999999998 AuxInfo=1/0/N:9,10,11,12,13,14,19,20,15,16,17,18,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:36SSS1S1O1O1NNCCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s7s11;s8s12;s5s7;s6s8;s1s3s7;s2s4s8;s1s15;s2s16;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5785789 0.0602765 0.0558032 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= 14196 NPrTT= 68360 LenC2= 10461 LenP2D= 31231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.10D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2317.44606836794 -2316.54495320654 0.901115161398 -2317.39173485651 -0.846781649971 -2317.84022241025 -0.448487553735 -2317.83484044927 0.005381960973 -2317.81920516204 0.015635287238 -2317.86986718335 -0.050662021316 -2317.87105719814 -0.001190014793 -2317.87113384388 -0.000076645738 -2317.87114048372 -0.000006639833 -2317.87124920820 -0.000108724480 -2317.87125024816 -0.000001039964 -2317.87124969511 0.000000553049 -2317.87125063807 -0.000000942961 -2317.87125069695 -0.000000058874 -2317.87125069909 -0.000000002148 -2317.87125069925 -0.000000000152 -2317.87125069929 -0.000000000045 -2317.87125070 18 2.310242950610e+03 -9.286332448333e+03 2.752344941435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231310 IEndB= 231310 NGot= 402653184 MDV= 402508475 LenX= 402508475 LenY= 402438338 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652556 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= 620000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 9.02D+02 1.25D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 3.05D+02 2.15D+00. 108 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.89D+00 1.58D-01. 108 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.44D-03 4.57D-03. 85 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 4.92D-07 5.41D-05. 14 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 6.16D-11 5.56D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 7.57D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 533 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.521 17.866 268.652 31.508 6.326 127.840 400.672 62.124 723.529 84.792 22.713 223.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3162.500S 2017-11-20T20:34:16.000+01:00 -88.13195 -88.13195 -88.07040 -88.07040 -18.78497 -18.78497 -14.09047 -14.09047 -10.04810 -10.04810 -10.02613 -10.02613 -9.96864 -9.96864 -9.95399 -9.95398 -9.90993 -9.90993 -9.90687 -9.90679 -7.73294 -7.73294 -7.67228 -7.67228 -5.75582 -5.75582 -5.75128 -5.75128 -5.74249 -5.74249 -5.69551 -5.69551 -5.68949 -5.68949 -5.68263 -5.68263 -1.00017 -1.00017 -0.92279 -0.92278 -0.78272 -0.78152 -0.74290 -0.73514 -0.73513 -0.71286 -0.67091 -0.64443 -0.64443 -0.62217 -0.59102 -0.59092 -0.56617 -0.53499 -0.50741 -0.50364 -0.46377 -0.46149 -0.45217 -0.44715 -0.44150 -0.44118 -0.42658 -0.41417 -0.41002 -0.40301 -0.39654 -0.39566 -0.37391 -0.36310 -0.36258 -0.35822 -0.35813 -0.34813 -0.34488 -0.34013 -0.33941 -0.33265 -0.32951 -0.30628 -0.30600 -0.30530 -0.29351 -0.25321 -0.25195 -0.24879 -0.24598 -0.22662 -0.22652 -0.20773 -0.20773 -0.10877 -0.10874 -0.04872 -0.04733 -0.04154 -0.04140 -0.00543 -0.00495 0.05648 0.06059 0.06837 0.07088 0.07801 0.08378 0.09187 0.09537 0.10694 0.11337 0.11711 0.11847 0.12556 0.12898 0.13412 0.14334 0.15325 0.15920 0.16012 0.16513 0.17174 0.17797 0.18886 0.19000 0.19582 0.20336 0.20342 0.21299 0.22319 0.22558 0.23100 0.23716 0.24041 0.24805 0.25119 0.25500 0.26959 0.28132 0.28535 0.29676 0.30046 0.30607 0.31093 0.31346 0.31691 0.33227 0.33523 0.33973 0.34625 0.34631 0.35383 0.36832 0.38563 0.39086 0.39393 0.39742 0.40302 0.41185 0.42602 0.43457 0.45976 0.46208 0.47308 0.47692 0.49972 0.50029 0.51116 0.51206 0.54032 0.54090 0.54451 0.55559 0.55819 0.56005 0.56284 0.56710 0.56858 0.59314 0.59698 0.62552 0.63717 0.64373 0.65968 0.67632 0.67972 0.70931 0.72061 0.74502 0.75449 0.76108 0.76566 0.77865 0.80085 0.82360 0.82504 0.84002 0.84128 0.87393 0.88063 0.89261 0.90960 0.93375 0.95513 0.97897 0.98335 0.98895 0.99421 0.99613 1.04248 1.04480 1.05727 1.05926 1.06814 1.08611 1.14770 1.15420 1.15494 1.15567 1.17363 1.21185 1.23026 1.24236 1.30009 1.36012 1.37146 1.45336 1.52040 1.64678 1.64866 5.07976 5.08009 5.08656 5.08677 5.11402 5.11503 5.14603 5.14654 5.17448 5.17517 5.18703 5.18703 7.29727 7.30324 7.44941 7.44983 22.34841 22.36111 22.39698 22.39749 22.47733 22.53696 22.56342 22.56345 22.57658 22.62577 22.66224 22.66761 31.43638 31.43844 41.50938 41.50998 191.52515 191.53290 191.70668 191.70717 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 S S S S O O N N 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 0.312852 0.312853 0.124559 0.124559 -0.201165 -0.201167 -0.041638 -0.041637 -0.377520 -0.377516 -0.361386 -0.361390 -0.406492 -0.406490 0.293189 0.293193 -0.540755 -0.540757 -0.785978 -0.785980 0.207030 0.208042 0.208056 0.207016 0.222735 0.228764 0.222726 0.228774 0.255731 0.251512 0.255733 0.251511 0.304383 0.306137 0.306138 0.304382 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 S S S S O O N N C C C C C C C C C C C C 0.312852 0.312853 0.124559 0.124559 -0.201165 -0.201167 -0.041638 -0.041637 0.037552 0.037556 0.090113 0.090109 0.100750 0.100753 0.293189 0.293193 -0.540755 -0.540757 -0.175458 -0.175461 0.00000 -7.20187609e-05 -5.20866762e-05 3.05568904e-04 2.55521153e+02 1.78660378e+01 2.68652030e+02 3.15076334e+01 6.32613844e+00 1.27840273e+02 -14.5149 -5.3137 -1.5982 0.0010 0.0018 0.0024 3.7665 9.4143 25.3656 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7657 9.4143 25.2962 27.0772 49.3105 66.0542 71.5950 81.0427 84.5725 119.5622 119.5944 123.6378 134.4500 155.9072 171.9784 250.2127 260.9157 268.3406 317.6948 323.9143 346.1444 385.8462 394.6050 396.4764 438.1528 492.5593 494.7495 510.0651 511.4042 522.5254 523.6993 589.8166 592.3374 632.3663 636.6216 718.9611 720.3200 735.1748 742.7245 772.6631 815.5231 838.7160 876.4000 889.8598 890.0303 947.4436 964.9860 1001.6618 1009.0889 1012.9831 1059.5697 1077.5533 1081.0736 1081.2323 1087.6084 1117.2203 1117.3584 1135.0890 1150.9317 1215.9389 1224.8792 1225.0677 1229.4331 1249.7287 1275.7448 1281.6545 1287.1853 1291.5799 1298.4133 1302.1886 1335.3221 1347.6728 1348.0731 1360.5959 1370.4027 1372.9587 1422.2892 1422.2944 1445.6910 1446.3785 1462.8865 1464.7038 1472.2534 1484.5312 1636.4345 1636.7961 2958.7143 2965.0620 2988.2038 2989.5957 2999.4473 3017.2529 3017.3124 3022.3330 3048.2625 3049.1062 3049.1118 3055.9162 3089.0427 3089.4957 3121.3714 3121.3727 11.2114 8.6808 9.5959 6.6284 9.9120 4.3105 1.7275 9.1348 9.8233 2.9287 3.0909 2.6875 1.8970 5.2879 5.5998 9.6198 7.5660 6.3424 3.1437 3.0388 6.1707 3.9202 17.3423 15.0207 4.9275 5.6225 6.4948 16.3734 13.9368 5.4080 4.7678 4.1867 4.3265 5.0622 5.3043 4.7827 5.1657 1.0723 1.1756 1.3575 2.8694 3.5590 1.7868 1.6339 1.6373 2.9173 4.2194 1.6996 4.1938 4.8733 3.7517 3.0264 5.5600 4.6155 4.9129 1.1712 1.1654 2.2071 1.8265 2.0425 1.3457 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