Gaussian 09 GINC-KIMIK2066 CBGUSER 000066594 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 446.34589999999974 0 1 AuxInfo=1/0/N:26,27,24,25,18,19,20,21,30,31,12,13,16,17,22,23,14,15,28,29,11,3,4,5,7,8,6,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,27)(25,26,28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,28.1,29.1/rA:46SSOOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;s12;s13;s11;s11;s12s16;s13s17;s12;s13;s1s20;s2s21;s14;s15;s16s24;s17s25;s3s14;s4s15;s22s28;s23s29;s18;s19;s11;s20;s21;s24;s25;s26;s27;s30;s31;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24854.inp" -scrdir="/scratch/" chk=000066594.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 32 16 16 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 24 24 25 25 26 27 28 29 30 31 5 7 8 22 6 9 10 23 28 43 29 44 45 46 16 17 34 14 18 20 15 19 21 24 28 25 29 18 26 19 27 32 33 22 35 23 36 30 31 26 37 27 38 39 40 30 31 41 42 1.6348 1.4555 1.4545 1.7464 1.6349 1.4555 1.4545 1.7464 1.3658 0.9697 1.3657 0.9725 0.9861 0.9862 1.4106 1.4082 1.0162 1.4152 1.4044 1.4045 1.4152 1.4045 1.4044 1.4044 1.4045 1.4044 1.4044 1.3951 1.3919 1.3964 1.3929 1.0884 1.0884 1.3952 1.0883 1.3952 1.0882 1.3917 1.3916 1.3951 1.0862 1.3951 1.0878 1.0871 1.0872 1.3953 1.3952 1.0869 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 9 9 10 28 29 1 2 16 16 17 14 14 18 15 15 19 12 12 24 13 13 25 11 11 18 11 11 19 12 12 16 13 13 17 12 12 22 13 13 23 1 1 20 2 2 21 14 14 26 15 15 27 16 16 24 17 17 25 3 3 14 4 4 15 22 22 28 23 23 29 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 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 30 30 30 31 31 31 7 8 22 8 22 22 9 10 23 10 23 23 43 44 45 46 17 34 34 18 20 20 19 21 21 24 28 28 25 29 29 18 26 26 19 27 27 16 32 32 17 33 33 22 35 35 23 36 36 20 30 30 21 31 31 26 37 37 27 38 38 24 39 39 25 40 40 14 30 30 15 31 31 28 41 41 29 42 42 106.9613 108.0932 105.2094 120.6749 107.9775 106.9343 106.9582 108.094 105.2096 120.6717 107.9852 106.9324 110.4253 109.3925 115.3905 115.3865 132.6232 113.648 113.7288 119.2772 119.2812 121.4416 119.2784 119.284 121.4376 119.2777 119.2662 121.4561 119.2712 119.2673 121.4615 119.9685 119.9829 120.0486 120.0436 120.0731 119.8832 120.6757 118.932 120.3767 120.7547 118.9144 120.3153 120.6814 119.2488 120.0682 120.6764 119.2577 120.0642 119.9698 119.9878 120.0424 119.967 119.9913 120.0417 120.6808 122.5024 116.8096 120.6894 121.1302 118.1804 120.04 120.6661 119.2933 120.1231 120.6292 119.2476 121.3698 117.9464 120.6838 121.3671 117.9529 120.68 120.0449 120.9321 119.0213 120.0505 120.4309 119.5167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 22 5 5 7 7 8 8 9 10 23 6 6 9 9 10 10 43 43 44 44 17 17 34 34 16 16 34 34 18 18 20 20 14 14 20 20 14 14 18 18 19 19 21 21 15 15 21 21 15 15 19 19 12 12 28 28 12 12 24 24 13 13 29 29 13 13 25 25 11 11 26 26 11 11 18 18 11 11 27 27 11 11 19 19 12 12 35 35 13 13 36 36 1 1 20 20 2 2 21 21 14 14 37 37 15 15 38 38 3 3 14 14 4 4 15 15 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 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 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 5 5 5 22 22 22 22 22 22 6 6 6 23 23 23 23 23 23 28 28 29 29 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 15 15 15 15 19 19 19 19 21 21 21 21 24 24 24 24 28 28 28 28 25 25 25 25 29 29 29 29 18 18 18 18 26 26 26 26 19 19 19 19 27 27 27 27 22 22 22 22 23 23 23 23 30 30 30 30 31 31 31 31 26 26 26 26 27 27 27 27 30 30 30 30 31 31 31 31 45 45 45 20 30 20 30 20 30 46 46 46 21 31 21 31 21 31 14 30 15 31 18 26 18 26 19 27 19 27 24 28 24 28 16 32 16 32 22 35 22 35 25 29 25 29 17 33 17 33 23 36 23 36 26 37 26 37 3 30 3 30 27 38 27 38 4 31 4 31 12 32 12 32 24 39 24 39 13 33 13 33 25 40 25 40 1 30 1 30 2 31 2 31 28 41 28 41 29 42 29 42 16 39 16 39 17 40 17 40 22 41 22 41 23 42 23 42 -52.8551 175.7871 61.8098 -90.0019 90.0402 23.9551 -156.0028 155.2139 -24.7441 -52.8631 175.7848 61.8093 -89.9956 90.0389 23.9613 -156.0042 155.22 -24.7455 -27.8717 152.1728 -179.9776 0.0787 29.8943 -150.0488 -150.0207 30.0362 29.9978 -149.9415 -150.0872 29.9734 -0.0167 -179.9967 179.9924 0.0125 0.031 178.5973 -179.9783 -1.412 -0.0152 179.5181 179.9941 -0.4725 -0.0077 -179.9924 -179.9988 0.0165 0.0256 178.5942 -179.9835 -1.4149 -0.0214 179.515 179.9877 -0.4759 -0.0099 178.9852 179.9695 -1.0353 -179.9598 -0.0055 0.0608 -179.9849 -0.0165 179.9908 179.9678 -0.0248 -179.9521 -0.01 0.0635 -179.9943 -179.9615 1.4929 -0.0185 -178.564 179.9344 0.2278 -0.0086 -179.7152 -179.9587 1.4927 -0.0192 -178.5678 179.9342 0.015 -0.0053 -179.9245 -179.9472 0.0107 0.5233 -179.5188 -179.9459 0.0195 0.5213 -179.5132 179.9544 -0.5254 -0.0035 179.5167 179.9528 -0.5501 -0.0126 179.4845 0.0228 179.7334 -179.0277 0.683 0.0232 179.9435 -179.9839 -0.0636 179.9568 0.4274 0.0009 -179.5284 179.9521 0.4504 0.008 -179.4937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 128965 LenC2= 18440 LenP2D= 55223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 2.90D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00195 0.00244 0.00546 0.01172 0.01476 0.01567 0.01626 0.01774 0.01786 0.01929 0.01975 0.01987 0.01997 0.01999 0.02002 0.02006 0.02026 0.02068 0.02088 0.02089 0.02091 0.02093 0.02096 0.02097 0.02105 0.02112 0.02136 0.02152 0.02157 0.02163 0.02168 0.02170 0.02172 0.02177 0.02184 0.02206 0.02406 0.02698 0.09926 0.10637 0.11010 0.13201 0.13645 0.15831 0.15931 0.15948 0.15984 0.15994 0.15996 0.15999 0.16000 0.16001 0.16004 0.16019 0.16031 0.16056 0.16127 0.16136 0.16729 0.17985 0.19361 0.20633 0.22411 0.22454 0.23172 0.23345 0.23496 0.23526 0.23656 0.23743 0.24348 0.24554 0.24657 0.24820 0.24962 0.24980 0.24993 0.24999 0.25055 0.25245 0.26330 0.27106 0.30487 0.30925 0.34536 0.35000 0.35008 0.35022 0.35077 0.35141 0.35158 0.35170 0.35190 0.35283 0.38447 0.38717 0.39731 0.41421 0.41801 0.42035 0.42113 0.43591 0.43708 0.44078 0.44494 0.44706 0.44809 0.44947 0.45397 0.45504 0.45663 0.45711 0.45794 0.45815 0.46016 0.46066 0.46333 0.46650 0.46705 0.49647 0.50205 0.50381 0.51478 0.52741 0.53052 0.53371 0.54819 0.59213 0.70892 0.93384 0.93827 RFO step: Lambda=-2.25452784D-08. 1 2 0.00075938 0.00000067 0.00000054 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 3.51181 3.05682 3.05710 3.53921 3.51166 3.05632 3.05949 3.53519 2.64160 1.86767 2.64337 1.86909 1.89283 1.89296 2.66379 2.66723 1.93112 2.74101 2.70190 2.70943 2.73459 2.70123 2.71443 2.70788 2.72726 2.70289 2.71658 2.65509 2.72176 2.65666 2.72255 2.06533 2.06545 2.62021 2.06789 2.61759 2.06801 2.66904 2.67734 2.62693 2.07495 2.62725 2.06567 2.07256 2.07323 2.64361 2.64485 2.06454 2.07021 1.89832 1.88891 1.66861 2.10298 1.92068 1.93359 1.89417 1.89142 1.67200 2.10494 1.93365 1.91721 1.95952 1.94637 1.87568 1.87705 2.27239 2.00705 2.00372 2.09478 2.08503 2.10333 2.08952 2.08281 2.11083 2.05521 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0.00008 -0.00008 0.00004 -0.00012 -0.00004 -0.00007 -0.00004 -0.00007 -0.00002 -0.00004 -0.00002 -0.00004 0.00005 0.00004 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00004 -0.00008 -0.00008 -0.00003 -0.00002 0.00013 0.00019 0.00008 0.00014 -0.00006 -0.00011 0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00005 0.00000 0.00007 0.00004 0.00011 0.00001 0.00007 0.00002 0.00009 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00011 -0.00001 -0.00008 -0.00009 -0.00016 0.00006 -0.00001 -0.00002 -0.00009 0.00000 -0.00007 0.00004 -0.00004 0.00000 -0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00029 0.00028 0.00030 0.00044 0.00040 0.00041 0.00038 0.00044 0.00040 -0.00098 -0.00097 -0.00095 0.00038 0.00037 0.00035 0.00034 0.00033 0.00032 0.00044 0.00014 -0.00003 0.00001 0.00003 -0.00008 0.00004 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 -0.00007 -0.00001 -0.00003 0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00011 0.00004 -0.00007 0.00008 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 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0.00008 0.00001 -0.00008 -0.00021 0.00014 0.00012 0.00002 0.00016 -0.00021 -0.00001 0.00000 -0.00019 -0.00012 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00003 0.00002 0.00000 0.00004 -0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00005 0.00000 -0.00005 0.00005 0.00002 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00005 -0.00002 -0.00004 0.00006 0.00234 0.00234 0.00240 0.00013 0.00013 0.00016 0.00017 0.00021 0.00021 -0.00245 -0.00243 -0.00228 0.00112 0.00112 0.00098 0.00099 0.00097 0.00097 0.00048 0.00033 0.00017 0.00023 -0.00002 -0.00009 -0.00004 -0.00010 0.00034 0.00029 0.00035 0.00030 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 -0.00002 0.00005 0.00008 0.00007 0.00004 0.00003 -0.00004 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00001 -0.00002 -0.00001 -0.00003 -0.00018 -0.00003 -0.00017 -0.00001 -0.00004 -0.00005 -0.00003 -0.00004 0.00002 -0.00004 0.00001 -0.00005 -0.00006 -0.00005 0.00000 0.00001 0.00008 0.00008 0.00002 0.00002 -0.00007 -0.00007 -0.00003 -0.00002 0.00011 0.00015 0.00006 0.00010 0.00002 0.00002 -0.00005 -0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00007 -0.00001 0.00008 0.00002 0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00007 -0.00002 -0.00006 0.00016 0.00007 0.00001 -0.00007 -0.00005 -0.00008 0.00001 -0.00001 3.51194 3.05666 3.05734 3.53926 3.51168 3.05622 3.05969 3.53524 2.64160 1.86766 2.64334 1.86908 1.89284 1.89297 2.66378 2.66726 1.93112 2.74102 2.70186 2.70944 2.73460 2.70121 2.71445 2.70787 2.72727 2.70287 2.71659 2.65512 2.72171 2.65667 2.72250 2.06533 2.06545 2.62020 2.06789 2.61759 2.06800 2.66903 2.67733 2.62694 2.07494 2.62728 2.06567 2.07256 2.07323 2.64361 2.64485 2.06453 2.07021 1.89829 1.88879 1.66875 2.10306 1.92069 1.93351 1.89396 1.89156 1.67211 2.10496 1.93381 1.91700 1.95951 1.94636 1.87549 1.87693 2.27237 2.00707 2.00372 2.09478 2.08501 2.10335 2.08951 2.08280 2.11085 2.05521 2.07862 2.14923 2.07265 2.08326 2.12719 2.17110 2.03978 2.07154 2.16691 2.03729 2.07819 2.11244 2.06178 2.10810 2.10600 2.06575 2.11058 2.05304 2.11648 2.11355 2.05277 2.11593 2.11438 2.04932 2.04360 2.19023 2.05917 2.03381 2.19014 2.11837 2.11385 2.05094 2.10489 2.07187 2.10638 2.11375 2.07857 2.09084 2.11495 2.07686 2.09133 2.14264 2.02529 2.11525 2.02387 2.14145 2.11786 2.04418 2.13105 2.10784 2.03952 2.09812 2.14529 1.23948 -1.07375 -3.06447 -1.64011 1.51044 0.32041 -2.81222 2.68969 -0.44295 1.11248 -1.20206 3.10624 -1.56072 1.59265 0.39996 -2.72985 2.76880 -0.36101 0.04733 -3.09725 3.13937 -0.00447 0.36195 -2.82239 -2.77193 0.32692 0.37081 -2.81416 -2.77848 0.31973 -0.01270 -3.13781 3.11944 -0.00567 -0.00737 3.08990 -3.13941 -0.04214 -0.00017 -3.12570 3.13192 0.00639 -0.00641 -3.13411 3.12747 -0.00023 -0.00989 3.08762 3.13954 -0.04613 0.00066 -3.12590 3.13444 0.00788 0.02231 -3.12605 -3.13649 -0.00166 -3.13872 0.00600 0.02029 -3.11817 0.01584 -3.13644 -3.14000 -0.00910 3.13674 -0.00263 0.00949 -3.12989 3.11618 0.02010 0.01806 -3.07803 -3.10998 0.03939 -0.00859 3.14078 3.11395 0.01758 0.01669 -3.07969 -3.10778 0.04474 -0.00726 -3.13792 -3.12547 0.00633 0.00009 3.13189 -3.12685 0.00180 -0.00027 3.12837 3.12575 0.00047 -0.00607 -3.13135 3.12428 0.00598 -0.00453 -3.12283 -0.01198 3.12178 3.13614 -0.01328 -0.00919 3.12139 -3.13988 -0.00930 -3.13907 -0.01356 -0.00041 3.12510 -3.13442 -0.01681 0.00480 3.12242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.006982 0.000759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.999187e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 24 24 25 25 26 27 28 29 30 31 5 7 8 22 6 9 10 23 28 43 29 44 45 46 16 17 34 14 18 20 15 19 21 24 28 25 29 18 26 19 27 32 33 22 35 23 36 30 31 26 37 27 38 39 40 30 31 41 42 1.8584 1.6176 1.6177 1.8729 1.8583 1.6173 1.619 1.8707 1.3979 0.9883 1.3988 0.9891 1.0016 1.0017 1.4096 1.4114 1.0219 1.4505 1.4298 1.4338 1.4471 1.4294 1.4364 1.4329 1.4432 1.4303 1.4376 1.405 1.4403 1.4058 1.4407 1.0929 1.093 1.3866 1.0943 1.3852 1.0943 1.4124 1.4168 1.3901 1.098 1.3903 1.0931 1.0968 1.0971 1.3989 1.3996 1.0925 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 8 6 6 6 9 9 10 28 29 1 2 16 16 17 14 14 18 15 15 19 12 12 24 13 13 25 11 11 18 11 11 19 12 12 16 13 13 17 12 12 22 13 13 23 1 1 20 2 2 21 14 14 26 15 15 27 16 16 24 17 17 25 3 3 14 4 4 15 22 22 28 23 23 29 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 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 30 30 30 31 31 31 7 8 22 8 22 22 9 10 23 10 23 23 43 44 45 46 17 34 34 18 20 20 19 21 21 24 28 28 25 29 29 18 26 26 19 27 27 16 32 32 17 33 33 22 35 35 23 36 36 20 30 30 21 31 31 26 37 37 27 38 38 24 39 39 25 40 40 14 30 30 15 31 31 28 41 41 29 42 42 108.7657 108.2265 95.6043 120.492 110.0471 110.7864 108.5282 108.3706 95.7984 120.6041 110.7901 109.848 112.2721 111.5185 107.4688 107.5472 130.1985 114.9956 114.8046 120.0222 119.4635 120.5121 119.7207 119.3361 120.9417 117.7549 119.0957 123.1423 118.7536 119.3616 121.8798 124.3974 116.8687 118.6901 124.1575 116.7265 119.0705 121.0342 118.129 120.7873 120.6654 118.3567 120.9288 117.6314 121.2659 121.0962 117.6161 121.2354 121.1427 117.4171 117.0924 125.4883 117.9804 116.5319 125.4839 121.374 121.1147 117.5103 120.6012 118.7088 120.6871 121.1091 119.0922 119.7972 121.1786 118.9937 119.8248 122.765 116.0404 121.1944 115.9588 122.6965 121.3446 117.125 122.1009 120.7675 116.8571 120.216 122.9126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 22 5 5 7 7 8 8 9 10 23 6 6 9 9 10 10 43 43 44 44 17 17 34 34 16 16 34 34 18 18 20 20 14 14 20 20 14 14 18 18 19 19 21 21 15 15 21 21 15 15 19 19 12 12 28 28 12 12 24 24 13 13 29 29 13 13 25 25 11 11 26 26 11 11 18 18 11 11 27 27 11 11 19 19 12 12 35 35 13 13 36 36 1 1 20 20 2 2 21 21 14 14 37 37 15 15 38 38 3 3 14 14 4 4 15 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 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 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 5 5 5 22 22 22 22 22 22 6 6 6 23 23 23 23 23 23 28 28 29 29 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 20 20 20 20 15 15 15 15 19 19 19 19 21 21 21 21 24 24 24 24 28 28 28 28 25 25 25 25 29 29 29 29 18 18 18 18 26 26 26 26 19 19 19 19 27 27 27 27 22 22 22 22 23 23 23 23 30 30 30 30 31 31 31 31 26 26 26 26 27 27 27 27 30 30 30 30 31 31 31 45 45 45 20 30 20 30 20 30 46 46 46 21 31 21 31 21 31 14 30 15 31 18 26 18 26 19 27 19 27 24 28 24 28 16 32 16 32 22 35 22 35 25 29 25 29 17 33 17 33 23 36 23 36 26 37 26 37 3 30 3 30 27 38 27 38 4 31 4 31 12 32 12 32 24 39 24 39 13 33 13 33 25 40 25 40 1 30 1 30 2 31 2 31 28 41 28 41 29 42 29 42 16 39 16 39 17 40 17 40 22 41 22 41 23 42 23 70.8834 -61.6559 -175.7187 -93.9786 86.5344 18.3487 -161.1382 154.0956 -25.3914 63.8809 -68.7337 178.105 -89.4869 91.1881 22.8595 -156.4655 158.5848 -20.7402 2.6842 -177.4785 179.8628 -0.2697 20.7395 -161.7059 -158.8176 18.7369 21.2267 -161.2562 -159.2155 18.3016 -0.7283 -179.7847 178.7295 -0.3269 -0.4213 177.0395 -179.8733 -2.4125 -0.008 -179.0918 179.447 0.3632 -0.3716 -179.5752 179.1883 -0.0154 -0.5644 176.9104 179.8829 -2.6422 0.0383 -179.1002 179.5926 0.4542 1.2779 -179.1084 -179.7068 -0.0931 -179.8252 0.3456 1.172 -178.6571 0.9102 -179.7017 -179.9072 -0.519 179.7207 -0.1487 0.5429 -179.3265 178.5478 1.1545 1.0345 -176.3588 -178.1929 2.2525 -0.493 179.9524 178.4205 1.011 0.9578 -176.4516 -178.0687 2.5548 -0.4194 -179.7959 -179.0774 0.3616 0.008 179.4471 -179.154 0.1043 -0.0147 179.2436 179.0931 0.023 -0.3476 -179.4177 179.007 0.3405 -0.2609 -178.9274 -0.6852 178.8663 179.6877 -0.7608 -0.5247 178.8466 -179.9007 -0.5293 -179.8643 -0.7811 -0.0243 179.059 -179.586 -0.9586 0.2744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.34589999999974 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2.485868 9.237193 10.903933 0.000000 11.407300 1.454535 12.997835 5.066573 10.827604 2.503123 10.902667 12.850295 2.528670 0.000000 7.601700 7.601681 6.450384 6.450377 8.135343 8.135301 7.526427 8.647409 7.526588 8.647408 0.000000 4.038373 8.496897 3.693812 9.028041 4.720731 8.514003 4.333628 4.978032 8.094608 9.861906 3.719611 0.000000 8.496516 4.038263 9.028943 3.693772 8.514161 4.720627 8.093478 9.861546 4.333703 4.977934 3.719701 5.710225 0.000000 4.555213 9.564764 2.415547 10.088952 5.228391 9.705682 5.192119 5.169528 9.035055 10.916738 4.219071 1.415229 6.715392 0.000000 9.563749 4.555105 10.089345 2.415472 9.705353 5.228299 9.033243 10.915660 5.192188 5.169410 4.219170 6.714922 1.415241 7.726157 0.000000 6.437536 8.068409 5.068096 7.600568 7.016873 8.461458 6.539011 7.399266 7.813453 9.255765 1.410600 2.432659 4.508834 2.808471 5.277164 0.000000 8.067106 6.439460 7.598761 5.070375 8.460700 7.018700 7.812014 9.254221 6.540785 7.401366 1.408228 4.506998 2.434856 5.275214 2.810942 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4.212922 7.943698 5.060735 6.120476 1.395110 4.848626 0.000000 4.022585 10.508001 1.365757 11.383492 4.706500 10.544851 4.979847 4.300836 9.883767 11.901999 5.623459 2.432859 7.956733 1.404470 9.024452 4.212868 6.655573 3.712158 6.696485 2.788743 8.370306 2.414116 9.716101 2.450180 8.976167 3.723909 7.883645 0.000000 10.506770 4.022521 11.383929 1.365742 10.544447 4.706480 9.881614 11.900684 4.979923 4.300744 5.623524 7.956203 2.432853 9.024444 1.404436 6.657433 4.215306 6.695959 3.712261 8.369411 2.788776 9.715262 2.414055 8.976809 2.450235 7.884328 3.724016 10.285618 0.000000 2.723308 10.506665 2.366055 11.718699 3.490912 10.339115 3.844222 2.924856 9.895130 11.940317 6.438243 2.808557 8.317397 2.432971 9.420189 5.060613 7.299479 4.212908 7.181953 2.414003 8.583440 1.391668 9.858108 3.724089 9.493513 4.865607 8.517187 1.395281 10.593636 0.000000 10.505633 2.723303 11.719474 2.366042 10.338943 3.490943 9.893094 11.939256 3.844312 2.924865 6.438191 8.317037 2.808425 9.420412 2.432814 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8.517207 6.232979 8.395557 5.399651 9.799314 3.462433 11.109156 2.183953 10.879559 4.699031 9.849378 5.918310 12.030249 2.196643 12.182378 1.095508 7.535541 5.997818 8.194295 9.070162 4.346462 11.867650 4.859134 10.150077 6.847115 13.191774 0.000000 6.033739 12.317705 0.988327 12.581172 6.426427 12.530593 7.224166 6.217929 11.652073 13.803511 6.257420 4.006562 9.278085 2.571428 10.249022 4.970773 7.511902 4.993678 7.870867 4.750380 9.900515 4.388699 11.284840 2.542872 9.950141 3.896552 8.682529 1.994511 11.638291 3.226316 12.130851 6.021748 7.231693 6.421839 5.836600 9.414418 1.953271 10.845306 4.382823 8.679450 3.566249 13.213477 0.000000 12.772650 5.211458 13.665214 0.989079 12.969202 5.697342 11.924037 14.293869 6.591784 4.995919 7.401238 10.107326 4.471416 11.190787 3.257616 8.556894 6.029753 8.749382 5.726082 10.559030 4.739345 11.935139 3.928726 11.008023 3.791532 9.803050 5.181309 12.535531 1.987441 12.890424 2.530811 8.002447 6.634423 7.692649 9.950759 5.814781 11.923440 3.400597 9.895026 5.824648 13.955114 2.417028 13.495378 0.000000 2.361008 10.005914 6.481024 12.998508 1.001640 9.628403 3.078887 2.997058 8.961677 11.566323 9.153780 5.694106 9.433017 6.187258 10.812602 7.999621 9.449324 6.742601 8.696511 4.443412 9.016749 3.663818 10.058001 7.564487 11.424068 8.345854 10.819388 5.581099 11.680100 4.339055 11.357781 6.718029 7.692287 10.029714 4.409233 8.047898 8.172960 12.486652 9.400100 11.487293 4.231169 12.161000 7.334068 13.580953 0.000000 9.778556 2.362013 12.870492 6.679890 9.533657 1.001713 8.637286 11.311823 3.020896 3.056198 9.071124 9.291414 5.648838 10.675867 6.190035 9.342429 7.931749 8.575455 6.667031 8.848401 4.381173 9.873877 3.667239 11.292030 7.561257 10.708413 8.310989 11.522088 5.642280 11.173777 4.414759 7.572199 6.619843 9.954387 7.874739 4.295832 12.360872 8.142600 11.392480 9.367628 11.984615 4.331378 13.153834 6.542426 9.710329 0.000000 0.1661989 0.0548717 0.0435761 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= 326 326 326 326 326 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 128965 LenC2= 18075 LenP2D= 53752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.31D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 330 330 330 330 330 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2220.31181443542 -2220.67802084670 -0.366206411276 -2221.03140400675 -0.353383160054 -2218.89262834970 2.138775657051 -2221.19621122049 -2.303582870783 -2221.33308144985 -0.136870229361 -2221.40798694016 -0.074905490308 -2221.41157975731 -0.003592817154 -2221.41238489867 -0.000805141360 -2221.41244322604 -0.000058327374 -2221.41244752545 -0.000004299410 -2221.41241436194 0.000033163513 -2221.41248719600 -0.000072834056 -2221.41247166212 0.000015533873 -2221.41248833846 -0.000016676340 -2221.41248903185 -0.000000693386 -2221.41248903613 -0.000000004282 -2221.41248903647 -0.000000000338 -2221.41248903649 -0.000000000020 -2221.41248903652 -0.000000000035 -2221.41248904 20 2.217006444109e+03 -1.168834228937e+04 4.016461850246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403122 IEndB= 403122 NGot= 402653184 MDV= 402393795 LenX= 402393795 LenY= 402266618 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. 7.68674429e-01 -4.27393869e+00 -1.64155160e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 8 8 8 8 8 8 8 8 7 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 0.027937697 -0.052138458 0.052093607 -0.030759915 -0.052628741 -0.051352518 -0.020861741 0.006196738 0.010654570 -0.002812583 -0.025829331 -0.013348608 0.012791348 0.057002524 0.064844431 -0.012437828 0.057040981 -0.064974057 0.098581961 0.025071200 -0.136714576 -0.160558526 0.015481062 -0.006560657 -0.097745681 0.025300502 0.136472258 0.161597718 0.015214066 0.005819148 -0.001915924 -0.022613711 0.000594890 0.004694413 0.002958934 -0.003318750 -0.003450386 0.003260082 0.002686145 -0.002659350 -0.007859397 0.005630684 0.007491292 -0.012322615 -0.011075129 0.035336603 0.020801998 -0.017176118 -0.031555867 0.022441529 0.016432759 0.008172213 0.001493544 -0.003880206 -0.009122658 0.000858447 0.003646688 0.000060836 0.022210232 -0.009300057 0.000784131 0.023050015 0.009420565 0.032806115 -0.044345894 0.019231377 -0.032058144 -0.042475313 -0.016800868 0.013862490 -0.018635154 0.002291766 -0.008864771 -0.021402956 -0.005486432 -0.025488096 -0.013675831 0.015208334 0.024537145 -0.012611068 -0.014897667 -0.007007992 0.022813525 -0.012386365 0.009692696 0.026663623 0.010946846 -0.018912076 -0.004315866 0.015070881 0.011773998 -0.002736722 -0.008199172 0.003319768 0.001096741 -0.002215195 -0.003234072 0.001260949 0.002318517 0.000163138 -0.006818761 -0.000153326 0.002276079 0.002068095 -0.004946909 -0.002080890 0.002320574 0.004985311 -0.004875834 -0.001982746 0.004869915 0.005263832 0.001061423 -0.001855220 0.002960124 -0.004683544 0.002687530 -0.002754818 -0.004764557 -0.002642484 -0.005235054 0.001027074 -0.000534486 0.006446246 0.004453762 0.001249759 -0.000821760 -0.018247422 0.004052440 0.014650219 0.004799855 -0.003514787 0.005357160 0.002070468 -0.000128806 -0.005343258 0.002070145 0.000253974 0.161597718 0.033934854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2221.57727225568 -2221.57727892604 -0.000006670356 -2221.57727622359 0.000002702450 -2221.57727905036 -0.000002826770 -2221.57727912130 -0.000000070942 -2221.57727913150 -0.000000010197 -2221.57727913229 -0.000000000787 -2221.57727913234 -0.000000000059 -2221.57727913241 -0.000000000068 -2221.57727913 9 2.212981913921e+03 -1.148150664774e+04 3.917009042652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403122 IEndB= 403122 NGot= 402653184 MDV= 402393795 LenX= 402393795 LenY= 402266618 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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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74108 1.22732 0.97826 1.00462 1.16211 0.55110 1.79661 1.79811 1.79510 0.20774 0.20943 0.20972 0.70954 0.70823 0.66798 0.27109 0.53649 0.44203 0.74108 1.22732 0.97828 1.00459 1.16113 0.55441 1.79655 1.79808 1.79519 0.20785 0.20944 0.20960 0.70752 0.70776 0.67057 0.28244 0.53609 0.43228 1.13230 0.85943 0.94990 0.89656 1.14841 1.05458 1.25295 0.39567 0.25258 0.46417 1.13229 0.85946 0.94740 0.89615 1.01231 1.17818 1.26923 0.22846 0.42225 0.48863 1.13266 0.85919 0.96529 0.95976 1.30404 1.03676 0.99550 0.56105 0.32938 0.42289 1.13266 0.85919 0.96533 0.95970 1.30200 1.02446 1.00969 0.56423 0.31844 0.43082 1.13288 0.85885 0.98464 1.01125 1.02628 1.18840 1.04166 0.38881 0.47811 0.39111 1.13289 0.85885 0.98466 1.01229 0.83023 1.22815 1.19666 0.28700 0.49696 0.47200 1.13289 0.85885 0.98491 1.01194 1.05717 1.18968 1.00818 0.40523 0.47800 0.37263 1.13288 0.85886 0.98399 1.01155 0.81933 1.22855 1.20898 0.28174 0.49826 0.48116 1.15905 0.83121 0.81143 0.77008 0.95746 0.97860 1.19888 0.13435 0.20002 0.49370 1.17435 0.81376 0.75377 0.46764 0.90860 0.90106 0.79441 -0.21299 -0.17501 0.11485 1.17435 0.81377 0.75441 0.45874 0.91140 0.89872 0.79430 -0.23197 -0.17438 0.11243 1.17427 0.81386 0.74568 0.46976 0.89428 0.90485 0.83276 -0.12251 -0.12358 0.16229 1.17428 0.81382 0.75016 0.46931 0.89288 0.91101 0.82737 -0.11635 -0.06306 0.16231 1.17438 0.81407 0.76417 0.31191 0.83104 0.92645 0.81847 -0.05120 -0.20000 0.09249 1.17439 0.81407 0.76474 0.31349 0.83002 0.92489 0.81788 -0.05493 -0.18760 0.09199 1.17427 0.81394 0.74310 0.58900 0.91674 0.91060 0.81785 0.18935 0.20944 0.24767 1.17426 0.81395 0.74244 0.58509 0.91600 0.90912 0.82200 0.18603 0.20175 0.24958 1.17430 0.81395 0.74584 0.59286 0.91959 0.90717 0.81025 0.15765 0.12918 0.21548 1.17431 0.81395 0.74678 0.58803 0.91801 0.90808 0.80858 0.15931 0.13095 0.21238 1.17443 0.81384 0.75044 0.59724 0.94728 0.77581 0.85421 -0.02225 -0.04601 0.20672 1.17443 0.81383 0.75108 0.59122 0.94584 0.77421 0.85768 -0.00872 -0.05521 0.20132 1.17435 0.81404 0.74919 0.53616 0.92066 0.90560 0.79489 0.14661 0.03954 0.23618 1.17437 0.81400 0.75400 0.54967 0.93343 0.90540 0.77670 0.11569 0.10944 0.21574 1.17434 0.81405 0.74668 0.58249 0.90987 0.91614 0.79878 0.16151 0.18681 0.22146 1.17434 0.81405 0.74694 0.57969 0.91251 0.91375 0.79863 0.11333 0.18649 0.22426 1.17444 0.81387 0.77189 0.33394 0.83766 0.88982 0.80282 -0.00733 0.03826 0.17438 1.17444 0.81383 0.77253 0.33315 0.85674 0.87493 0.79844 -0.04536 0.03822 0.17019 1.17426 0.81406 0.74493 0.57270 0.94747 0.88732 0.81656 0.19496 0.05675 0.18719 1.17424 0.81409 0.73806 0.57254 0.93539 0.88961 0.83543 0.23586 0.03899 0.21832 0.51402 0.20333 0.51428 0.20524 0.49755 0.19336 0.50595 0.20161 0.50636 0.20458 0.51766 0.28920 0.51131 0.20853 0.51459 0.24892 0.51450 0.25040 0.50186 0.19117 0.50390 0.21263 0.48357 0.15573 0.47946 0.14504 0.47385 0.14321 0.47360 0.14270 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S O O O O O O O O N 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 0.983455 0.979829 -0.406569 -0.434366 -0.566524 -0.566523 -0.502002 -0.499690 -0.499478 -0.505294 -0.534777 0.459558 0.488223 0.248345 0.178260 0.518219 0.511060 -0.611965 -0.600233 -0.466274 -0.460387 -0.051704 -0.045681 -0.317219 -0.348461 -0.512128 -0.464002 0.170250 0.212896 -0.396200 -0.452519 0.282653 0.280478 0.309095 0.292447 0.289053 0.193141 0.280153 0.236493 0.235096 0.306973 0.283472 0.360701 0.375503 0.382940 0.383700 0.00000 8.64425178e-01 -3.83271650e+00 9.05981007e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1971 -9.7418 0.2303 9.9891 -215.0273 -170.5730 -209.7336 8.0127 -31.9439 -3.4360 -16.5827 27.8717 -11.2889 8.0127 -31.9439 -3.4360 281.6560 -194.5821 4.5773 -62.2116 -266.0721 -29.6449 -0.9069 -92.5067 18.6848 -55.1553 -22806.4850 -5612.6371 -1013.7210 -83.8231 -1221.6784 131.0388 -37.3798 12.8484 -14.0188 -4755.7975 -4037.9698 -1447.6320 -73.3466 -504.9679 28.2818 0 -2221.5772791 9.617E-9 1.132E-5 -12.3288479,20.7218996,-8.3930517,5.957275,-23.7495209,-2.5545761 C01 [X(C20H15N1O8S2)] 0.8644252 -3.8327165 0.0905981 @ 0.000042125 -0.000019713 -0.000048644 -0.000033323 -0.000020449 0.000018180 -0.000007208 -0.000007192 -0.000006861 -0.000005977 0.000008677 0.000001895 0.000032796 0.000020800 0.000035374 0.000004202 0.000007688 -0.000028323 -0.000021708 -0.000007763 0.000020032 -0.000033086 -0.000001140 -0.000006690 0.000013098 0.000006377 -0.000010189 0.000026819 -0.000004373 0.000004102 -0.000003681 0.000007470 -0.000003499 0.000011091 -0.000003687 -0.000004994 -0.000008841 0.000001056 0.000000869 0.000000099 -0.000006441 -0.000000458 -0.000001282 -0.000003302 -0.000000466 -0.000007590 -0.000015401 0.000011718 0.000011487 -0.000012791 -0.000005311 -0.000003770 0.000009298 -0.000001987 0.000003321 0.000007339 0.000001668 -0.000002804 0.000003909 0.000012730 0.000000563 -0.000000578 -0.000002834 -0.000004738 0.000014529 -0.000008428 0.000006703 0.000019336 0.000002922 -0.000008467 0.000000943 0.000002016 0.000009448 0.000006786 -0.000000705 0.000013628 0.000004384 -0.000005830 -0.000014895 0.000001753 0.000005401 0.000002602 0.000012438 0.000003351 0.000010820 -0.000012397 -0.000003963 -0.000005657 -0.000012217 0.000003174 -0.000001561 -0.000003158 -0.000000129 0.000003249 -0.000000856 0.000001107 -0.000003026 -0.000000472 -0.000000213 0.000000386 -0.000002092 0.000002055 0.000000740 -0.000001926 -0.000002142 -0.000001216 0.000000249 -0.000001550 0.000002792 0.000001420 0.000004703 -0.000001407 -0.000002207 0.000000490 -0.000001051 0.000000529 0.000005072 0.000002499 -0.000000140 -0.000000616 0.000000500 0.000003534 -0.000001563 0.000000560 0.000001714 -0.000000138 0.000001362 -0.000000839 0.000005008 -0.000000068 -0.000001404 -0.000000148 -0.000012929 -0.000001921 -0.000001069 -0.000016606 0.000002227 0.000004884 446.34589999999974 AuxInfo=1/0/N:26,27,24,25,18,19,20,21,30,31,12,13,16,17,22,23,14,15,28,29,11,3,4,5,7,8,6,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,27)(25,26,28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,28.1,29.1/rA:46SSOOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;s12;s13;s11;s11;s12s16;s13s17;s12;s13;s1s20;s2s21;s14;s15;s16s24;s17s25;s3s14;s4s15;s22s28;s23s29;s18;s19;s11;s20;s21;s24;s25;s26;s27;s30;s31;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000066594 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H15NO8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 446.34589999999974 0 1 AuxInfo=1/0/N:26,27,24,25,18,19,20,21,30,31,12,13,16,17,22,23,14,15,28,29,11,3,4,5,7,8,6,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,27)(25,26,28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,28.1,29.1/rA:46SSOOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;s12;s13;s11;s11;s12s16;s13s17;s12;s13;s1s20;s2s21;s14;s15;s16s24;s17s25;s3s14;s4s15;s22s28;s23s29;s18;s19;s11;s20;s21;s24;s25;s26;s27;s30;s31;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26227.inp" -scrdir="/scratch/" chk=000066594-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 000066594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 32 32 16 16 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000045 0.000012 0.035069 0.004895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.656917e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3129.9384695608 356 828 356 119 119 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.34589999999974 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11.268598 2.874595 2.859641 6.181331 7.646371 2.413837 8.872602 2.787689 6.828173 4.877320 6.542736 3.732906 7.783517 1.385171 9.058897 0.000000 6.094978 10.292546 2.983346 10.078860 6.568539 10.565025 6.809517 6.834708 9.835453 11.715930 3.715478 2.468418 6.911575 1.432950 7.780803 2.464909 4.994265 2.833367 5.484253 3.781672 7.699131 4.222416 9.065533 0.000000 10.265223 6.088156 10.221037 2.805607 10.637825 6.563494 9.732406 11.674522 6.834652 6.794584 3.716813 6.916234 2.476113 7.796063 1.430308 4.994249 2.466267 5.488694 2.843835 7.690823 3.786780 9.060568 4.217691 7.416396 0.000000 6.890145 9.548801 4.372659 8.855330 7.350741 9.908565 7.345803 7.817652 9.249195 10.888722 2.428294 2.833932 5.892459 2.461680 6.619821 1.440294 3.777999 2.447753 4.472451 4.267643 6.842447 5.058953 8.167274 1.390111 6.141915 0.000000 9.523076 6.888449 9.004860 4.195853 9.969557 7.326766 9.155347 10.853523 7.386859 7.792771 2.428340 5.893971 2.835139 6.632863 2.450150 3.775599 1.440713 4.473207 2.453627 6.831503 4.271430 8.160964 5.053957 6.140084 1.390283 4.833137 0.000000 4.112199 10.926827 1.397873 11.671644 4.645009 10.957128 5.240982 4.534141 10.252485 12.477906 5.730019 2.494512 8.205683 1.443204 9.302032 4.322986 6.774987 3.803748 6.873336 2.857531 8.659336 2.398667 10.028152 2.529320 9.209712 3.796638 8.066337 0.000000 10.888388 4.106241 11.772204 1.398812 11.038993 4.685912 10.125905 12.422218 5.241056 4.485164 5.710005 8.198166 2.490100 9.301613 1.437554 6.757352 4.301588 6.864722 3.795325 8.642227 2.855692 10.012402 2.399542 9.191944 2.506832 8.049306 3.773311 10.624237 0.000000 2.812809 10.839325 2.372354 12.079343 3.463746 10.704130 4.115240 3.159421 10.100743 12.433969 6.557542 2.873982 8.537047 2.476143 9.719777 5.164530 7.425175 4.303714 7.314007 2.488210 8.802664 1.412393 10.127940 3.801582 9.788589 4.937635 8.756737 1.398940 10.959404 0.000000 10.812369 2.806215 12.178373 2.455744 10.805971 3.516438 9.975422 12.391677 4.108462 3.104519 6.550285 8.544011 2.875892 9.733921 2.473590 7.421972 5.154498 7.319290 4.305177 8.799783 2.490850 10.125817 1.416787 9.786488 3.786770 8.755016 4.923726 10.972534 1.399597 11.165058 0.000000 5.323022 6.872777 5.931621 7.183152 5.864978 6.820416 5.061083 6.694601 6.688821 8.358993 2.769936 2.170763 3.807539 3.472312 4.868017 2.177277 2.918964 1.092927 2.654121 2.687138 4.382262 4.062914 5.685941 3.925069 5.006269 3.449541 4.202034 4.663014 6.112870 4.919015 6.481444 0.000000 6.846729 5.349864 7.276049 5.856556 6.886840 5.810677 6.572461 8.341793 5.148559 6.731093 2.769747 3.807307 2.173018 4.875513 3.467846 2.917828 2.179570 2.654977 1.092989 4.371115 2.701127 5.677331 4.074553 5.001232 3.935686 4.201134 3.455083 6.118792 4.660081 6.475408 4.928398 2.157092 0.000000 8.578631 8.587625 6.890240 6.711944 9.079235 9.033564 8.616488 9.705501 8.680227 9.708598 1.021905 4.511552 4.507287 4.763367 4.745509 2.061230 2.060739 3.338917 3.338541 5.789448 5.794385 6.918664 6.915715 3.920256 3.915630 2.542949 2.537778 6.185544 6.159217 7.149025 7.135980 3.731849 3.732867 0.000000 2.906123 7.747871 5.346625 9.237655 3.627405 7.373587 2.640301 4.379300 7.250137 9.353232 5.135952 2.209465 5.788953 3.493433 7.000843 4.144150 5.389315 2.743709 4.876402 1.094281 5.862173 2.165010 7.074223 4.673956 7.362368 4.927506 6.668168 3.951251 8.059683 3.469561 8.114254 2.485221 4.091430 6.038831 0.000000 7.728365 2.917898 9.321766 5.346988 7.473177 3.554185 7.117706 9.337712 2.711628 4.406849 5.150390 5.809739 2.211593 7.028837 3.491008 5.407430 4.154383 4.897657 2.754214 5.870161 1.094342 7.081325 2.164299 7.379870 4.682760 6.688407 4.936687 8.082616 3.949521 8.123371 3.472987 4.109173 2.504607 6.052681 5.224585 0.000000 6.753059 11.309656 2.703559 10.981225 7.190068 11.636358 7.623171 7.301319 10.815403 12.712352 4.560677 3.479136 7.900221 2.210227 8.720069 3.442116 5.898729 3.930448 6.471998 4.692354 8.713928 4.903461 10.076620 1.098017 8.274174 2.132636 6.958679 2.802262 10.140848 4.193171 10.774295 5.022116 6.015259 4.578920 5.653694 8.398225 0.000000 11.281850 6.692255 11.155018 2.443882 11.705216 7.148494 10.709437 12.669989 7.594945 7.192653 4.590702 7.918454 3.462901 8.756501 2.177780 5.922815 3.460943 6.490082 3.936930 8.711493 4.662239 10.078908 4.850994 8.303025 1.093107 6.991720 2.163089 10.179365 2.727250 10.790542 4.121676 6.025899 5.028641 4.613077 8.379899 5.631669 9.112779 0.000000 7.972548 10.079955 5.030728 8.928747 8.401750 10.554503 8.439658 8.857491 9.845055 11.328670 2.628054 3.930648 6.270600 3.452467 6.820792 2.193949 4.000042 3.436901 4.905845 5.364379 7.335270 6.129678 8.605796 2.156509 6.167004 1.096753 4.816745 4.683057 8.248259 5.913147 9.067700 4.354482 4.807082 2.318564 6.007122 7.292439 2.442440 6.910403 0.000000 10.051819 7.970582 9.087285 4.839860 10.604910 8.378927 9.758218 11.289410 8.480813 8.830185 2.625041 6.266886 3.932148 6.829070 3.444086 3.993044 2.193534 4.901193 3.441065 7.319733 5.368486 8.595472 6.125148 6.160964 2.157253 4.812232 1.097108 8.262486 4.661089 9.066572 5.899309 4.803141 4.357582 2.309571 7.267860 6.016551 6.866828 2.493838 4.602240 0.000000 2.941027 11.743012 2.591027 13.153711 3.510520 11.569939 4.444183 2.740895 10.938918 13.345282 7.633889 3.966320 9.595570 3.470094 10.795959 6.234849 8.516816 5.396053 8.389911 3.471166 9.806921 2.197366 11.117647 4.696129 10.880127 5.917627 9.847321 2.171239 12.020428 1.092508 12.188066 5.991468 7.529738 8.197763 4.359733 9.084691 4.911795 11.881876 6.844144 10.143118 0.000000 11.706039 2.896511 13.247667 2.762553 11.661752 3.570120 10.802976 13.291089 4.386105 2.622425 7.633845 9.600566 3.970276 10.808857 3.483264 8.517207 6.232979 8.395556 5.399650 9.799313 3.462432 11.109156 2.183953 10.879559 4.699030 9.849377 5.918309 12.030248 2.196643 12.182378 1.095508 7.535541 5.997818 8.194295 9.070162 4.346462 11.867650 4.859133 10.150077 6.847115 13.191774 0.000000 6.033739 12.317705 0.988328 12.581172 6.426427 12.530593 7.224166 6.217929 11.652074 13.803512 6.257421 4.006562 9.278085 2.571428 10.249023 4.970772 7.511902 4.993678 7.870867 4.750380 9.900515 4.388699 11.284840 2.542872 9.950142 3.896553 8.682529 1.994512 11.638291 3.226315 12.130851 6.021748 7.231693 6.421839 5.836600 9.414417 1.953272 10.845307 4.382823 8.679450 3.566249 13.213477 0.000000 12.772650 5.211458 13.665214 0.989080 12.969202 5.697342 11.924038 14.293869 6.591783 4.995919 7.401238 10.107326 4.471416 11.190787 3.257616 8.556895 6.029753 8.749382 5.726082 10.559030 4.739345 11.935139 3.928727 11.008023 3.791532 9.803050 5.181309 12.535531 1.987441 12.890424 2.530811 8.002447 6.634423 7.692650 9.950759 5.814782 11.923440 3.400596 9.895027 5.824648 13.955115 2.417028 13.495379 0.000000 2.361007 10.005914 6.481023 12.998508 1.001639 9.628403 3.078887 2.997057 8.961677 11.566323 9.153780 5.694106 9.433017 6.187258 10.812602 7.999620 9.449325 6.742601 8.696511 4.443411 9.016750 3.663817 10.058001 7.564488 11.424068 8.345853 10.819388 5.581099 11.680100 4.339054 11.357781 6.718029 7.692287 10.029714 4.409233 8.047898 8.172960 12.486652 9.400100 11.487293 4.231169 12.161000 7.334068 13.580953 0.000000 9.778556 2.362013 12.870492 6.679890 9.533657 1.001714 8.637287 11.311823 3.020896 3.056198 9.071123 9.291414 5.648838 10.675867 6.190035 9.342429 7.931749 8.575455 6.667031 8.848401 4.381174 9.873878 3.667240 11.292030 7.561257 10.708413 8.310990 11.522088 5.642280 11.173777 4.414759 7.572200 6.619843 9.954387 7.874739 4.295832 12.360872 8.142600 11.392481 9.367628 11.984615 4.331379 13.153834 6.542426 9.710329 0.000000 C20H15NO8S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.34589999999974 AuxInfo=1/0/N:26,27,24,25,18,19,20,21,30,31,12,13,16,17,22,23,14,15,28,29,11,3,4,5,7,8,6,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,27)(25,26,28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,28.1,29.1/rA:46SSOOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;;;s12;s13;s11;s11;s12s16;s13s17;s12;s13;s1s20;s2s21;s14;s15;s16s24;s17s25;s3s14;s4s15;s22s28;s23s29;s18;s19;s11;s20;s21;s24;s25;s26;s27;s30;s31;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1661989 0.0548717 0.0435761 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= 25200 NPrTT= 128965 LenC2= 18075 LenP2D= 53752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.31D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 330 330 330 330 330 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2220.38643447006 -2220.73300177701 -0.346567306945 -2220.11363225716 0.619369519844 -2219.90097285150 0.212659405663 -2219.90107480105 -0.000101949549 -2216.54171168538 3.359363115675 -2217.48538186588 -0.943670180508 -2214.32778622799 3.157595637897 -2221.19306539398 -6.865279165992 -2221.50287791094 -0.309812516963 -2221.48663957234 0.016238338600 -2221.50526848059 -0.018628908252 -2221.57604188518 -0.070773404592 -2221.57692824183 -0.000886356647 -2221.57712335229 -0.000195110462 -2221.57725570904 -0.000132356743 -2221.57726970417 -0.000013995133 -2221.57727414229 -0.000004438124 -2221.57727644541 -0.000002303111 -2221.57727752847 -0.000001083060 -2221.57727767642 -0.000000147954 -2221.57727769580 -0.000000019383 -2221.57727769730 -0.000000001497 -2221.57727769758 -0.000000000284 -2221.57727769664 0.000000000940 -2221.57727769662 0.000000000023 -2221.57727769662 0.000000000002 -2221.57727770 27 2.212981924261e+03 -1.148150679987e+04 3.917009128347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403702 IEndB= 403702 NGot= 402653184 MDV= 402393215 LenX= 402393215 LenY= 402266038 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652364 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= 590000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 1.61D+03 2.14D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 9.23D+02 5.42D+00. 138 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 1.81D+00 1.91D-01. 138 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 2.34D-03 4.91D-03. 128 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 7.89D-07 5.71D-05. 35 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 1.00D-10 9.56D-07. 3 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 1.91D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 718 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 360.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 519.720 0.248 386.467 -32.045 -0.315 176.781 1051.175 -2.047 788.936 -104.782 0.493 414.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10241.900S 2017-05-30T20:24:51.000+02:00 -88.32471 -88.32096 -18.82526 -18.82178 -18.80614 -18.80262 -18.78889 -18.78853 -18.78496 -18.78491 -14.06505 -10.00553 -10.00336 -9.98854 -9.98601 -9.97874 -9.97580 -9.95686 -9.95495 -9.95357 -9.95100 -9.94684 -9.94670 -9.94370 -9.94252 -9.94003 -9.93951 -9.93660 -9.93616 -9.93452 -9.93192 -7.91523 -7.91148 -5.93482 -5.93392 -5.93233 -5.93107 -5.93019 -5.92857 -1.00771 -1.00495 -1.00412 -1.00238 -0.92167 -0.91823 -0.90881 -0.90466 -0.90087 -0.83362 -0.82874 -0.79597 -0.78082 -0.73912 -0.73514 -0.72812 -0.71518 -0.69930 -0.68745 -0.65645 -0.65474 -0.62593 -0.59951 -0.59632 -0.58596 -0.57712 -0.57201 -0.53554 -0.53025 -0.51867 -0.50899 -0.50121 -0.49052 -0.48579 -0.47721 -0.47552 -0.47253 -0.45939 -0.45015 -0.43398 -0.42925 -0.42325 -0.41919 -0.41574 -0.41337 -0.40882 -0.40670 -0.40094 -0.39995 -0.39826 -0.38798 -0.37868 -0.37192 -0.37160 -0.36696 -0.35905 -0.35259 -0.34816 -0.34150 -0.33435 -0.33145 -0.32758 -0.32457 -0.30588 -0.28996 -0.28628 -0.27943 -0.27620 -0.27098 -0.26985 -0.26784 -0.26414 -0.26221 -0.26025 -0.25798 -0.25042 -0.24657 -0.22642 -0.21681 -0.19810 -0.12537 -0.12201 -0.10443 -0.10027 -0.08793 -0.07040 -0.05310 -0.05020 -0.03315 -0.02794 -0.01073 -0.00825 0.00205 0.00556 0.01042 0.01348 0.01611 0.03497 0.03534 0.04623 0.04954 0.06870 0.07574 0.09074 0.09433 0.09886 0.10331 0.10763 0.11260 0.12809 0.13275 0.13617 0.15156 0.15376 0.15899 0.16955 0.17257 0.17629 0.18474 0.19506 0.19694 0.20234 0.20930 0.21336 0.22401 0.23101 0.23588 0.23788 0.24035 0.25200 0.25590 0.26278 0.27256 0.27683 0.28073 0.29105 0.29323 0.30348 0.30706 0.30782 0.31446 0.31841 0.32094 0.32630 0.32850 0.33351 0.33389 0.33563 0.34288 0.34690 0.34940 0.35001 0.35434 0.35696 0.35838 0.36462 0.36717 0.37274 0.37504 0.37968 0.38424 0.38716 0.38944 0.39246 0.40278 0.40609 0.41258 0.42232 0.42318 0.43198 0.44037 0.45113 0.45613 0.45798 0.46129 0.46493 0.49482 0.49844 0.50266 0.50449 0.50655 0.50788 0.52055 0.52309 0.52600 0.53834 0.54597 0.55046 0.56645 0.57242 0.58526 0.59109 0.59136 0.59654 0.59972 0.60727 0.60883 0.61154 0.61585 0.62988 0.63253 0.63509 0.65023 0.65232 0.65902 0.67696 0.68470 0.69234 0.69400 0.70238 0.71562 0.71661 0.72394 0.73330 0.74070 0.76007 0.76593 0.76916 0.77581 0.78133 0.78817 0.79040 0.79250 0.79740 0.81338 0.81929 0.82507 0.83666 0.85296 0.85638 0.85995 0.87235 0.87804 0.88381 0.89140 0.90155 0.92559 0.93099 0.94769 0.95893 0.96564 0.97958 0.99821 1.00137 1.00379 1.01212 1.02092 1.03765 1.04004 1.05524 1.07754 1.09230 1.09721 1.10159 1.12024 1.13359 1.14235 1.16385 1.16791 1.20177 1.23295 1.28298 1.28930 1.29208 1.29749 1.32762 1.34434 1.37165 1.37577 1.39758 1.40303 1.42353 1.44039 1.49333 1.58433 1.58962 1.69667 1.69971 5.00532 5.00906 5.04546 5.04971 5.08325 5.08665 7.31182 7.32432 22.22139 22.25589 22.44653 22.44834 22.51685 22.52078 22.54362 22.55478 22.57744 22.58020 22.65788 22.66484 22.68124 22.68372 22.71117 22.71854 22.73470 22.74431 22.76786 22.77119 31.50670 41.35037 41.35396 41.40691 41.41059 41.44409 41.44835 41.48846 41.49281 191.54537 191.55996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S O O O O O O O O N 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 0.983457 0.979838 -0.406570 -0.434364 -0.566524 -0.566526 -0.502001 -0.499691 -0.499482 -0.505294 -0.534771 0.459585 0.488235 0.248352 0.178264 0.518202 0.511056 -0.611968 -0.600236 -0.466260 -0.460381 -0.051724 -0.045699 -0.317228 -0.348467 -0.512132 -0.464005 0.170248 0.212893 -0.396197 -0.452504 0.282659 0.280484 0.309095 0.292443 0.289049 0.193141 0.280154 0.236491 0.235095 0.306969 0.283468 0.360701 0.375503 0.382940 0.383700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S O O O O O O O O N C C C C C C C C C C C C C C C C C C C C 0.983457 0.979838 -0.045868 -0.058861 -0.183584 -0.182826 -0.502001 -0.499691 -0.499482 -0.505294 -0.225675 0.459585 0.488235 0.248352 0.178264 0.518202 0.511056 -0.329310 -0.319752 -0.173816 -0.171332 -0.051724 -0.045699 -0.124087 -0.068313 -0.275641 -0.228910 0.170248 0.212893 -0.089228 -0.169036 0.00000 8.52319483e-01 -3.83525369e+00 9.71802273e-02 5.19720146e+02 2.47586278e-01 3.86467340e+02 -3.20453186e+01 -3.15071313e-01 1.76780839e+02 -7.2015 -3.7680 -0.0018 -0.0014 0.0004 4.3767 14.5323 17.0102 19.2037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4977 16.8060 19.1997 25.0662 30.1087 66.1125 77.3326 79.9235 83.8307 110.1592 122.8195 140.6485 147.8861 160.3301 169.5495 178.3856 187.2037 203.3882 214.3941 220.4583 226.4429 243.5540 253.2787 263.7059 285.4517 289.7841 291.6300 299.5134 320.8671 323.4470 339.2989 340.0188 340.8256 353.3736 384.0306 409.2586 413.1790 444.2257 450.2586 483.8400 488.3651 502.1982 506.4599 526.2920 529.6322 532.6759 543.3462 566.0291 584.9560 586.5890 594.2223 595.0929 604.2846 619.5240 645.9619 647.3304 719.9527 728.9215 731.6422 765.4828 780.6938 785.7824 810.1810 827.5867 829.3335 836.7369 846.1340 847.2930 859.3272 861.1269 869.2086 875.3387 913.1270 936.4947 942.4871 960.1136 964.0408 969.8529 970.5393 982.1582 1041.0546 1049.2333 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