Gaussian 09 GINC-KIMIK2132 CBGUSER 000064913 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 344.3201999999997 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,11,12,9,10,7,8,17,18,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,20.1,22.1/rA:42SSOOO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s2;s7;s8;s7;s8;s9;s10;s9;s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s19s21;s20s22;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21425.inp" -scrdir="/scratch/" chk=000064913.chk nprocshared=8 mem=31GB #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 000064913 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 24 2 7 8 17 41 18 42 17 18 9 11 25 10 12 26 13 15 14 16 17 27 28 18 29 30 19 31 20 32 21 33 22 34 23 35 24 36 23 37 24 38 39 40 2.0502 1.842 1.809 1.3556 0.9809 1.3556 0.981 1.2247 1.2247 1.4915 1.5454 1.0985 1.5167 1.5349 1.0984 1.3948 1.3949 1.3824 1.3826 1.5123 1.0952 1.0928 1.5123 1.0953 1.0939 1.3948 1.087 1.3947 1.0861 1.3949 1.0843 1.3949 1.0833 1.3948 1.0861 1.3947 1.0862 1.395 1.0861 1.3949 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 17 18 1 1 1 9 9 11 2 2 2 10 10 12 7 7 13 8 8 14 7 7 7 17 17 27 8 8 8 18 18 29 9 9 19 10 10 20 9 9 21 10 10 22 3 3 5 4 4 6 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 7 8 41 42 9 11 25 11 25 25 10 12 26 12 26 26 13 15 15 14 16 16 17 27 28 27 28 28 18 29 30 29 30 30 19 31 31 20 32 32 21 33 33 22 34 34 5 11 11 6 12 12 23 35 35 24 36 36 23 37 37 24 38 38 21 39 39 22 40 40 100.8312 101.8425 111.9227 111.9185 111.2577 108.6654 106.2377 114.7977 107.69 107.7887 110.52 109.5929 107.0456 113.9506 107.3414 108.1093 119.9954 120.01 119.9945 119.0988 119.0932 121.808 110.7448 112.5494 113.4031 109.82 103.0182 106.8172 111.101 112.9885 112.8858 109.8413 103.037 106.4389 120.0105 120.8177 119.1718 119.0999 121.4725 119.4276 119.9992 122.7299 117.2559 119.0858 123.6225 117.2734 123.1985 113.0741 123.7158 123.1943 113.0694 123.7248 119.9944 120.0118 119.9938 120.0023 120.0025 119.9952 119.9976 120.0382 119.9635 120.0001 120.0433 119.9556 120.0037 120.0059 119.9902 120.0039 120.0014 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 2 1 1 1 41 41 42 42 1 1 11 11 25 25 1 1 1 9 9 9 25 25 25 2 2 12 12 26 26 2 2 2 10 10 10 26 26 26 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 7 7 27 27 28 28 8 8 29 29 30 30 9 9 31 31 10 10 32 32 9 9 33 33 10 10 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 1 1 1 1 2 2 2 3 3 4 4 7 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 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 7 7 7 8 8 8 17 17 18 18 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 8 9 11 25 10 12 26 5 11 6 12 13 15 13 15 13 15 17 27 28 17 27 28 17 27 28 14 16 14 16 14 16 18 29 30 18 29 30 18 29 30 19 31 19 31 21 33 21 33 20 32 20 32 22 34 22 34 3 5 3 5 3 5 4 6 4 6 4 6 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 21 39 21 39 22 40 22 40 19 39 19 39 20 40 20 40 90.0022 179.9979 52.6653 -63.0722 -179.9953 53.6121 -63.4031 0.3727 179.1727 0.3703 179.1758 86.0997 -93.9209 -149.9809 29.9985 -29.9411 150.0383 -172.7358 63.907 -57.4965 61.9799 -61.3773 177.2192 -58.0053 178.6375 57.234 86.0995 -93.9186 -149.9799 30.0019 -30.3091 149.6727 -173.2881 62.7318 -58.1156 62.2927 -61.6874 177.4652 -56.9435 179.0764 58.229 179.995 -0.066 0.0156 179.9546 -179.9909 1.4557 -0.0116 -178.5649 179.9878 -0.057 0.0065 179.9617 -179.9827 1.6157 -0.0013 -178.4029 -147.2321 31.5608 -22.3145 156.4784 91.1999 -90.0072 -148.063 30.7352 -22.3111 156.4871 90.7906 -90.4112 -0.0181 179.9633 -179.9581 0.0233 -0.009 179.9645 -179.9651 0.0084 0.0101 -179.6806 178.6411 -1.0496 -0.0013 -179.6493 178.5013 -1.1467 0.0166 179.9189 -179.9649 -0.0625 0.0065 179.9092 -179.967 -0.0643 -0.0126 -179.9149 179.6783 -0.224 -0.0013 -179.904 179.647 -0.2557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 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 42 42 42 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= 17766 NPrTT= 88966 LenC2= 14521 LenP2D= 43732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.33D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00241 0.00251 0.00300 0.00374 0.00634 0.01028 0.01165 0.01628 0.01694 0.02150 0.02154 0.02156 0.02156 0.02157 0.02158 0.02158 0.02159 0.02160 0.02162 0.02163 0.02175 0.02195 0.02244 0.02255 0.02273 0.02279 0.02297 0.03238 0.03722 0.03797 0.04015 0.04412 0.04473 0.04661 0.05261 0.05290 0.05433 0.05515 0.08533 0.08636 0.09170 0.09288 0.12304 0.12925 0.13330 0.15642 0.15770 0.15987 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16008 0.16020 0.16067 0.18169 0.18569 0.19300 0.19951 0.21840 0.21936 0.22000 0.22001 0.22009 0.22026 0.22751 0.23468 0.23593 0.24424 0.24669 0.24949 0.25006 0.25041 0.25314 0.26219 0.28017 0.28434 0.29415 0.31188 0.31313 0.31756 0.33733 0.33788 0.33874 0.34122 0.34220 0.34267 0.34445 0.34984 0.35178 0.35258 0.35263 0.35264 0.35266 0.35268 0.35272 0.35475 0.35561 0.35754 0.42231 0.42443 0.42529 0.43119 0.46181 0.46424 0.46430 0.46493 0.46543 0.47265 0.47856 0.50869 0.51107 0.51217 0.52032 0.53816 0.90771 0.93279 RFO step: Lambda=-4.08980071D-08. 1 2 3 0.00155455 0.00000130 0.00000000 0.00000090 0.00000003 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 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 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 4.28825 3.66342 3.66384 2.64730 1.88277 2.64751 1.88276 2.36426 2.36416 2.86919 2.90769 2.08139 2.86924 2.90726 2.08139 2.68065 2.68539 2.68070 2.68535 2.86781 2.08138 2.09843 2.86782 2.08144 2.09848 2.66867 2.07141 2.66860 2.07141 2.66731 2.07172 2.66737 2.07171 2.67267 2.07030 2.67273 2.07030 2.67311 2.07050 2.67306 2.07049 2.07057 2.07057 1.78213 1.78256 1.90540 1.90533 1.83404 1.91871 1.85598 2.01529 1.92167 1.91052 1.83314 1.91874 1.85604 2.01598 1.92156 1.91067 2.09240 2.11420 2.07655 2.09234 2.11428 2.07651 1.94141 1.96055 1.90145 1.91553 1.87131 1.86997 1.94170 1.96077 1.90177 1.91530 1.87128 1.86936 2.10402 2.08309 2.09595 2.10406 2.08307 2.09594 2.10247 2.09251 2.08817 2.10249 2.09267 2.08799 2.13114 1.94168 2.21006 2.13112 1.94137 2.21039 2.09648 2.09117 2.09553 2.09647 2.09122 2.09550 2.09750 2.09162 2.09406 2.09749 2.09160 2.09410 2.08929 2.09694 2.09695 2.08930 2.09690 2.09698 1.48853 -3.09710 1.00700 -1.05957 -3.09727 1.00654 -1.06025 0.01397 -3.10280 0.01408 -3.10252 1.94814 -1.18355 -2.21803 0.93347 -0.04393 3.10757 -2.92811 1.20003 -0.86900 1.28439 -0.87065 -2.93968 -0.89550 -3.05054 1.16362 1.94378 -1.18731 -2.22258 0.92952 -0.04783 3.10427 -2.92755 1.20051 -0.86811 1.28563 -0.86949 -2.93811 -0.89476 -3.04988 1.16468 3.13897 0.01432 -0.01231 -3.13696 3.13963 0.00827 0.00786 -3.12350 3.13957 0.01490 -0.01229 -3.13697 3.13911 0.00767 0.00793 -3.12352 -2.65777 0.51002 -0.47724 2.69054 1.54818 -1.56722 -2.66342 0.50456 -0.48257 2.68541 1.54200 -1.57321 0.00910 -3.13072 3.13362 -0.00620 0.00903 -3.13074 3.13358 -0.00619 -0.00018 -3.13965 3.13121 -0.00827 -0.00030 -3.13975 3.13117 -0.00828 -0.00126 3.13960 3.13856 -0.00376 -0.00124 3.13964 3.13853 -0.00378 -0.00318 3.13915 3.13630 -0.00457 -0.00310 3.13921 3.13635 -0.00453 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00019 -0.00111 -0.00118 -0.00112 -0.00120 -0.00130 -0.00137 0.00011 0.00000 0.00003 -0.00008 0.00002 -0.00009 -0.00006 0.00004 -0.00003 0.00007 0.00006 0.00008 0.00002 0.00005 -0.00007 -0.00007 -0.00003 -0.00003 -0.00004 -0.00006 -0.00004 -0.00007 0.00006 0.00007 -0.00004 -0.00003 0.00009 -0.00002 0.00007 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00011 0.00001 -0.00008 0.00004 0.00001 0.00001 0.00006 -0.00001 -0.00002 -0.00014 -0.00001 0.00000 0.00005 0.00000 -0.00012 -0.00004 -0.00012 0.00007 -0.00005 -0.00002 -0.00003 -0.00005 0.00003 -0.00011 0.00000 -0.00001 -0.00007 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00010 -0.00001 -0.00003 -0.00002 -0.00008 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00026 -0.00001 -0.00005 -0.00002 -0.00025 0.00002 0.00009 0.00014 -0.00005 0.00004 0.00022 -0.00004 -0.00008 -0.00019 0.00005 0.00005 -0.00003 0.00003 0.00001 0.00000 -0.00003 0.00003 0.00013 0.00003 0.00019 -0.00007 -0.00006 -0.00024 -0.00005 -0.00007 0.00009 -0.00001 -0.00005 0.00009 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00004 -0.00003 -0.00003 -0.00011 0.00014 -0.00007 -0.00003 0.00010 -0.00005 0.00012 -0.00007 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00011 -0.00043 -0.00045 -0.00056 -0.00028 -0.00016 -0.00015 0.00006 0.00015 -0.00006 0.00001 -0.00135 -0.00112 -0.00142 -0.00120 -0.00131 -0.00108 -0.00009 -0.00011 0.00004 0.00013 0.00011 0.00026 0.00006 0.00004 0.00019 0.00149 0.00133 0.00148 0.00132 0.00144 0.00128 0.00013 0.00023 0.00009 0.00000 0.00010 -0.00003 0.00004 0.00014 0.00001 0.00022 0.00026 -0.00001 0.00004 -0.00019 -0.00025 0.00004 -0.00002 -0.00018 -0.00013 -0.00004 0.00002 0.00016 0.00019 0.00001 0.00004 -0.00268 -0.00259 -0.00261 -0.00251 -0.00296 -0.00286 -0.00016 -0.00009 -0.00029 -0.00022 -0.00021 -0.00014 -0.00001 0.00002 -0.00006 -0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00006 -0.00002 0.00001 0.00004 0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 4.28827 3.66343 3.66390 2.64729 1.88275 2.64737 1.88275 2.36426 2.36421 2.86920 2.90757 2.08134 2.86912 2.90733 2.08133 2.68062 2.68536 2.68064 2.68538 2.86770 2.08138 2.09842 2.86775 2.08142 2.09845 2.66862 2.07140 2.66860 2.07140 2.66727 2.07169 2.66727 2.07170 2.67264 2.07028 2.67265 2.07028 2.67307 2.07048 2.67306 2.07048 2.07055 2.07055 1.78239 1.78256 1.90535 1.90531 1.83379 1.91873 1.85607 2.01543 1.92162 1.91056 1.83336 1.91870 1.85596 2.01579 1.92162 1.91072 2.09236 2.11422 2.07655 2.09234 2.11426 2.07654 1.94154 1.96058 1.90164 1.91545 1.87126 1.86973 1.94165 1.96070 1.90186 1.91529 1.87123 1.86946 2.10402 2.08307 2.09598 2.10403 2.08306 2.09597 2.10246 2.09254 2.08814 2.10246 2.09255 2.08813 2.13107 1.94164 2.21017 2.13107 1.94149 2.21032 2.09648 2.09118 2.09553 2.09647 2.09120 2.09552 2.09750 2.09161 2.09407 2.09750 2.09160 2.09408 2.08930 2.09694 2.09695 2.08931 2.09692 2.09696 1.48864 -3.09753 1.00655 -1.06013 -3.09755 1.00639 -1.06040 0.01403 -3.10266 0.01402 -3.10250 1.94678 -1.18467 -2.21945 0.93227 -0.04523 3.10650 -2.92820 1.19992 -0.86896 1.28452 -0.87055 -2.93943 -0.89544 -3.05050 1.16380 1.94527 -1.18597 -2.22110 0.93084 -0.04639 3.10555 -2.92743 1.20074 -0.86801 1.28563 -0.86939 -2.93814 -0.89472 -3.04974 1.16469 3.13919 0.01458 -0.01232 -3.13692 3.13944 0.00802 0.00790 -3.12352 3.13939 0.01477 -0.01233 -3.13695 3.13927 0.00786 0.00794 -3.12348 -2.66045 0.50743 -0.47985 2.68803 1.54522 -1.57008 -2.66358 0.50448 -0.48286 2.68519 1.54178 -1.57335 0.00909 -3.13071 3.13357 -0.00623 0.00905 -3.13072 3.13355 -0.00622 -0.00023 -3.13967 3.13121 -0.00822 -0.00027 -3.13971 3.13117 -0.00827 -0.00126 3.13961 3.13853 -0.00379 -0.00122 3.13963 3.13855 -0.00379 -0.00314 3.13918 3.13629 -0.00457 -0.00315 3.13919 3.13630 -0.00455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.006609 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.514195e-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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 24 2 7 8 17 41 18 42 17 18 9 11 25 10 12 26 13 15 14 16 17 27 28 18 29 30 19 31 20 32 21 33 22 34 23 35 24 36 23 37 24 38 39 40 2.2692 1.9386 1.9388 1.4009 0.9963 1.401 0.9963 1.2511 1.2511 1.5183 1.5387 1.1014 1.5183 1.5385 1.1014 1.4185 1.421 1.4186 1.421 1.5176 1.1014 1.1104 1.5176 1.1015 1.1105 1.4122 1.0961 1.4122 1.0961 1.4115 1.0963 1.4115 1.0963 1.4143 1.0956 1.4143 1.0956 1.4145 1.0957 1.4145 1.0957 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 17 18 1 1 1 9 9 11 2 2 2 10 10 12 7 7 13 8 8 14 7 7 7 17 17 27 8 8 8 18 18 29 9 9 19 10 10 20 9 9 21 10 10 22 3 3 5 4 4 6 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 7 8 41 42 9 11 25 11 25 25 10 12 26 12 26 26 13 15 15 14 16 16 17 27 28 27 28 28 18 29 30 29 30 30 19 31 31 20 32 32 21 33 33 22 34 34 5 11 11 6 12 12 23 35 35 24 36 36 23 37 37 24 38 38 21 39 39 22 40 40 102.1086 102.1333 109.1714 109.1672 105.0829 109.9339 106.3398 115.4678 110.1034 109.4648 105.0313 109.9357 106.3431 115.5072 110.0975 109.4733 119.8855 121.1347 118.9774 119.8823 121.1396 118.9755 111.2347 112.3314 108.945 109.7517 107.2183 107.1415 111.2512 112.344 108.9632 109.7386 107.2165 107.1066 120.5517 119.3521 120.0891 120.5535 119.3511 120.0883 120.4625 119.8917 119.6432 120.4638 119.9009 119.6328 122.1055 111.2498 126.6274 122.104 111.2323 126.6461 120.1192 119.8154 120.0652 120.1186 119.8181 120.0632 120.1781 119.8407 119.9811 120.1772 119.8396 119.9831 119.7077 120.1461 120.1462 119.7081 120.1437 120.1482 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 2 2 2 1 1 1 41 41 42 42 1 1 11 11 25 25 1 1 1 9 9 9 25 25 25 2 2 12 12 26 26 2 2 2 10 10 10 26 26 26 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 7 7 27 27 28 28 8 8 29 29 30 30 9 9 31 31 10 10 32 32 9 9 33 33 10 10 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 1 1 1 1 2 2 2 3 3 4 4 7 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 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 7 7 7 8 8 8 17 17 18 18 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 8 9 11 25 10 12 26 5 11 6 12 13 15 13 15 13 15 17 27 28 17 27 28 17 27 28 14 16 14 16 14 16 18 29 30 18 29 30 18 29 30 19 31 19 31 21 33 21 33 20 32 20 32 22 34 22 34 3 5 3 5 3 5 4 6 4 6 4 6 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 21 39 21 39 22 40 22 40 19 39 19 39 20 40 20 85.2863 -177.4508 57.6967 -60.7088 -177.4605 57.6706 -60.7477 0.8007 -177.7776 0.8068 -177.7611 111.62 -67.8124 -127.0836 53.4839 -2.5167 178.0508 -167.7686 68.7566 -49.7901 73.5901 -49.8847 -168.4314 -51.3081 -174.7829 66.6704 111.3705 -68.0277 -127.3443 53.2574 -2.7405 177.8613 -167.7365 68.7842 -49.7389 73.6612 -49.8181 -168.3412 -51.2661 -174.7455 66.7314 179.8498 0.8207 -0.7055 -179.7346 179.8876 0.474 0.4501 -178.9635 179.8844 0.8538 -0.7044 -179.735 179.858 0.4393 0.4544 -178.9643 -152.2788 29.2219 -27.3439 154.1568 88.7042 -89.7951 -152.6026 28.9094 -27.6492 153.8628 88.3499 -90.1381 0.5214 -179.3772 179.5434 -0.3553 0.5176 -179.3781 179.5411 -0.3547 -0.0101 -179.8888 179.4049 -0.4738 -0.0173 -179.8946 179.403 -0.4744 -0.0721 179.8861 179.8263 -0.2155 -0.071 179.888 179.8244 -0.2165 -0.182 179.8599 179.6965 -0.2617 -0.1776 179.8634 179.6996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.3201999999997 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,11,12,9,10,7,8,17,18,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,20.1,22.1/rA:42SSOOO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s2;s7;s8;s7;s8;s9;s10;s9;s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s19s21;s20s22;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.050227 0.000000 5.122636 5.394776 0.000000 5.425930 5.101882 9.835483 0.000000 4.606765 4.950548 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4.511713 4.606500 4.695367 6.539145 4.866925 0.000000 5.467145 3.991685 6.841926 5.272213 5.391871 3.586363 5.324511 2.736289 6.650997 2.176742 5.533602 3.960625 6.906736 1.096145 7.872884 3.438865 5.755503 4.038472 8.280177 2.178943 9.100612 3.920097 9.284094 3.442846 4.508667 2.339067 6.533034 4.859652 4.608824 4.697638 6.193142 0.000000 3.176595 5.047242 4.329746 8.641640 4.758930 7.977899 2.774522 6.312094 2.184965 7.582650 2.960624 6.635195 3.442243 8.279633 1.096309 8.326094 3.920151 7.704429 3.921249 9.547815 2.173674 9.585353 3.440124 10.143831 3.835761 6.115215 2.326479 3.795264 7.163095 5.810036 4.347610 7.989158 0.000000 5.049673 3.180711 8.650031 4.328697 7.977866 4.753255 6.314307 2.774775 7.585087 2.185039 6.638942 2.958132 8.283499 3.442286 8.327533 1.096301 7.708264 3.916464 9.551952 3.921232 9.587282 2.173583 10.147046 3.440034 6.116239 3.835898 7.167086 5.814292 2.323044 3.793282 7.993798 4.347679 8.072354 0.000000 5.770748 7.654168 6.725071 8.591913 5.465160 7.445103 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8.362082 4.734022 9.751644 3.449454 8.428029 5.178810 10.434409 3.919620 10.551404 2.175280 9.279037 5.722459 11.767352 3.439896 11.868810 1.095656 12.432245 2.179533 8.056509 5.590232 9.000232 7.452428 4.633295 6.154775 10.038734 5.015746 10.254141 2.498746 12.379574 4.347125 12.549546 0.000000 6.251990 8.413099 7.038332 10.066700 6.582493 9.268206 5.456930 8.912292 3.938685 10.368538 6.280811 8.832482 3.442499 10.900690 3.442522 11.356282 6.483596 9.301849 2.181131 12.290502 2.181342 12.694816 1.095696 13.127421 5.918877 8.386962 6.126570 7.323109 9.577777 7.842912 4.348592 10.328713 4.344189 11.171603 2.513441 12.800649 2.512335 13.483766 0.000000 8.412078 6.250117 10.069618 7.048916 9.262160 6.581775 8.910662 5.456968 10.367389 3.938702 8.829831 6.281952 10.901048 3.442468 11.354205 3.442537 9.299665 6.487035 12.291208 2.181134 12.693255 2.181339 13.127161 1.095697 8.385465 5.918777 9.574608 7.839611 6.127660 7.323870 10.329965 4.348557 11.168192 4.344101 12.802269 2.513398 13.481630 2.512372 14.199848 0.000000 6.113449 6.455032 0.996320 10.619690 2.396000 8.982381 4.443286 7.337418 4.852379 7.967881 3.276577 8.499264 5.469295 7.793743 5.208746 9.019853 1.967703 9.278882 6.294215 8.705144 6.072459 9.814558 6.568437 9.675790 4.632013 6.715291 3.448752 3.717030 9.267247 8.228720 5.605540 7.162921 5.169377 9.369666 6.978282 8.826751 6.625967 10.693523 7.415697 10.467801 0.000000 6.452787 6.113801 10.619686 0.996314 8.979473 2.395983 7.334580 4.444379 7.964413 4.857416 8.497744 3.276435 7.793420 5.479549 9.013804 5.211612 9.277437 1.967746 8.704723 6.306574 9.808761 6.078442 9.672574 6.578781 6.712580 4.632323 9.265168 8.227928 3.449250 3.714539 7.165505 5.616888 9.361576 5.167633 8.828556 6.992941 10.686197 6.630223 10.464723 7.427125 11.163723 0.000000 0.3020169 0.1057454 0.0910103 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= 276 276 276 276 276 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 88966 LenC2= 14356 LenP2D= 42782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.02D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1791.77145372043 -1791.19610467863 0.575349041797 -1791.96489115827 -0.768786479635 -1792.19546221974 -0.230571061474 -1792.24851976644 -0.053057546700 -1792.28944150835 -0.040921741909 -1792.29022397029 -0.000782461940 -1792.29048689569 -0.000262925398 -1792.29053294879 -0.000046053095 -1792.29053645758 -0.000003508798 -1792.29085224236 -0.000315784777 -1792.29085206946 0.000000172901 -1792.29085263207 -0.000000562613 -1792.29085283807 -0.000000205998 -1792.29085289596 -0.000000057894 -1792.29085290151 -0.000000005543 -1792.29085290169 -0.000000000181 -1792.29085290177 -0.000000000080 -1792.29085290 18 1.787108204386e+03 -8.822771191833e+03 2.940879928332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855277. IVT= 278514 IEndB= 278514 NGot= 4160749568 MDV= 3245471024 LenX= 3245471024 LenY= 3245385319 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79353155e-02 -1.11125552e-02 1.05505222e-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 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.045929010 0.047914618 0.024317061 0.040857171 -0.052879970 0.032197547 -0.010121749 -0.019461204 0.023209557 0.010541475 0.019287183 0.023159665 0.002690655 0.005674409 -0.044463282 -0.002748973 -0.005747225 -0.044320541 0.004687627 -0.027948278 -0.020847978 0.011405821 0.023657852 -0.028735751 0.008881580 -0.007391098 0.007919834 -0.034125721 0.020585077 0.010344236 -0.013019058 -0.005309066 -0.004753124 0.010269874 0.010195852 -0.004009360 0.003338200 0.008315756 -0.006740662 0.001008096 -0.015514482 -0.011418492 -0.010942255 -0.002025714 0.009141643 0.020726694 0.001417582 0.012028473 0.004689249 0.020548004 0.022079958 -0.005317829 -0.020411121 0.022032987 0.000523476 0.008411181 -0.007007718 -0.000138121 -0.010227628 -0.008409073 -0.008175430 -0.002495655 0.004495934 0.010097795 0.002558063 0.005310324 -0.012420487 0.005525886 -0.001188602 0.012261019 -0.005711049 -0.001170603 0.003128131 -0.001094738 -0.003031257 -0.002333801 0.001611671 -0.003579990 -0.000925820 0.000129591 0.004246043 0.012558878 0.004710219 0.004410332 0.001071902 -0.000528836 0.004116862 -0.012295274 -0.003692090 0.004369873 0.006198409 0.000062912 -0.002656283 -0.006371317 0.000191463 -0.002599283 0.004084814 -0.005805209 0.002884160 -0.004447801 0.006014119 0.002813443 -0.000549631 0.004853956 -0.004217138 0.000691909 -0.004912779 -0.004169361 -0.005175748 -0.002263895 0.003281883 0.005389165 0.002033474 0.003237886 -0.005989513 0.003002662 -0.000969674 0.005855020 -0.003099838 -0.000945911 -0.004073734 -0.005568381 -0.010219195 0.004144312 0.005386729 -0.010144423 0.052879970 0.014619103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1792.33438041711 -1792.33439920505 -0.000018787937 -1792.33439927348 -0.000000068426 -1792.33439931796 -0.000000044484 -1792.33439935389 -0.000000035931 -1792.33439935494 -0.000000001047 -1792.33439935502 -0.000000000081 -1792.33439935498 0.000000000043 -1792.33439935 8 1.785193741495e+03 -8.678287943776e+03 2.869894359305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855277. IVT= 278514 IEndB= 278514 NGot= 4160749568 MDV= 3245471024 LenX= 3245471024 LenY= 3245385319 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.106866 -88.106866 -18.815987 -18.815968 -18.772463 -18.772423 -10.044636 -10.044616 -9.953582 -9.953579 -9.928977 -9.928963 -9.926036 -9.925995 -9.914970 -9.914955 -9.914673 -9.914669 -9.914144 -9.914141 -9.913851 -9.913849 -9.913535 -9.913531 -7.705575 -7.705571 -5.730201 -5.730172 -5.724420 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0.52019 0.88517 0.81420 0.90417 0.01664 0.20182 0.12863 1.17442 0.81414 0.75651 0.52023 0.88515 0.81506 0.90333 0.01640 0.20151 0.12919 1.17442 0.81413 0.75570 0.52663 0.89637 0.80769 0.90054 0.10677 0.14220 0.10632 1.17441 0.81413 0.75569 0.52662 0.89645 0.80839 0.89976 0.10718 0.14098 0.10714 1.17443 0.81416 0.75676 0.53534 0.90484 0.81140 0.88241 0.14855 0.19025 0.01918 1.17443 0.81416 0.75676 0.53536 0.90482 0.81213 0.88169 0.14833 0.18930 0.02033 0.51102 0.17985 0.51102 0.17996 0.50738 0.22982 0.49830 0.22562 0.50737 0.22979 0.49828 0.22547 0.51470 0.24368 0.51470 0.24376 0.51525 0.24132 0.51527 0.24147 0.51550 0.25399 0.51550 0.25398 0.51568 0.25589 0.51568 0.25589 0.51551 0.25276 0.51551 0.25276 0.47266 0.14932 0.47266 0.14932 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 S S O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.019254 0.019321 -0.411343 -0.411443 -0.238083 -0.237910 -0.646423 -0.645901 0.539946 0.539963 -0.420686 -0.421016 -0.416624 -0.416249 -0.346881 -0.347013 0.202909 0.202820 -0.215891 -0.215948 -0.230764 -0.230759 -0.237315 -0.237305 0.309123 0.309025 0.262799 0.276075 0.262841 0.276252 0.241621 0.241538 0.243432 0.243252 0.230513 0.230519 0.228430 0.228433 0.231727 0.231729 0.378015 0.378019 0.00000 -1.65159611e-03 5.47151693e-04 5.15918197e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0042 0.0014 0.1311 0.1312 -127.7583 -143.5977 -159.4785 -1.7633 0.0353 -0.0093 15.8532 0.0138 -15.8670 -1.7633 0.0353 -0.0093 0.2591 0.2738 -57.9401 0.2776 0.0759 -7.1113 -0.0458 0.2971 -77.3148 4.4359 -10256.0115 -2688.5952 -1357.7790 -288.8241 3.1753 454.5699 -0.0547 1.4140 0.5847 -2081.7621 -1999.2017 -711.9166 0.8216 -0.2400 -1.3801 0 -1792.3343994 7.149E-9 1.393E-5 11.7864608,0.0102607,-11.7967215,-1.3109462,0.0262116,-0.0069482 C01 [X(C18H18O4S2)] -0.0016516 0.0005472 0.0515918 @ -0.000007152 0.000000602 -0.000001420 0.000010074 0.000018916 0.000004042 -0.000005298 -0.000018945 -0.000005294 -0.000005473 -0.000013823 -0.000021321 -0.000010478 -0.000007765 0.000005225 -0.000002610 -0.000001485 -0.000012651 -0.000018962 -0.000013818 -0.000030756 0.000013013 -0.000070892 -0.000017356 -0.000003524 0.000010077 0.000011924 -0.000000406 0.000025699 -0.000010570 0.000001325 0.000008364 -0.000030543 0.000001780 0.000037735 -0.000005103 -0.000000164 0.000010082 0.000000935 -0.000002965 0.000003527 0.000001141 0.000001129 0.000001906 -0.000003621 0.000026818 -0.000019556 0.000006076 0.000017019 0.000039112 0.000024119 0.000009162 0.000008669 0.000061228 0.000004387 -0.000002348 0.000010615 0.000012451 0.000002153 0.000020774 0.000006756 0.000001153 -0.000009491 -0.000029776 0.000010203 -0.000006812 0.000011008 -0.000004421 0.000001908 -0.000012938 -0.000003004 -0.000014651 -0.000012150 -0.000000392 0.000008591 0.000004308 -0.000006252 0.000016667 0.000004017 0.000001318 -0.000002484 -0.000012474 -0.000008573 0.000008006 -0.000000981 -0.000008725 -0.000006100 0.000012261 -0.000002465 -0.000010006 -0.000002375 -0.000001736 0.000005527 0.000000919 0.000000759 0.000005927 -0.000004800 0.000005114 -0.000008297 -0.000005930 -0.000003952 -0.000007253 0.000001127 -0.000000893 0.000004910 -0.000003811 0.000001725 0.000003608 0.000004554 0.000003165 -0.000003945 -0.000003368 -0.000004302 -0.000003217 0.000007074 0.000000166 0.000000492 -0.000006170 0.000001673 0.000003042 0.000003512 0.000009193 0.000002609 -0.000000886 -0.000007958 0.000003526 344.3201999999997 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,11,12,9,10,7,8,17,18,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,20.1,22.1/rA:42SSOOO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s2;s7;s8;s7;s8;s9;s10;s9;s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s19s21;s20s22;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000064913 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.3201999999997 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,11,12,9,10,7,8,17,18,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,20.1,22.1/rA:42SSOOO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s2;s7;s8;s7;s8;s9;s10;s9;s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s19s21;s20s22;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27527.inp" -scrdir="/scratch/" chk=000064913-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000064913 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000074 0.000014 0.010075 0.004026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.536534e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2230.8654974726 292 672 292 95 95 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 42 42 42 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 0 344.3201999999997 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,11,12,9,10,7,8,17,18,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,20.1,22.1/rA:42SSOOO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s2;s7;s8;s7;s8;s9;s10;s9;s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s19s21;s20s22;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269246 0.000000 5.256915 5.654563 0.000000 5.652026 5.257275 10.015614 0.000000 4.751513 5.174344 2.321806 8.527593 0.000000 5.177179 4.751665 8.530694 2.321844 6.750637 0.000000 1.938599 3.279212 3.707669 6.697483 2.917411 5.559960 0.000000 3.279938 1.938817 6.700540 3.708890 5.557494 2.916669 4.012815 0.000000 2.755954 4.633085 4.206024 7.394702 3.498393 6.351012 1.518313 5.270539 0.000000 4.633143 2.755228 7.398271 4.211212 6.347344 3.497141 5.270044 1.518336 6.634655 0.000000 2.856512 3.496271 2.409688 7.818931 2.476660 6.614423 1.538682 4.632065 2.584950 5.590065 0.000000 3.496776 2.856555 7.820622 2.409528 6.612454 2.476819 4.631798 1.538454 5.590665 2.585336 5.576925 0.000000 3.763433 5.558984 5.030381 7.380847 3.797381 6.173406 2.542411 5.758846 1.418538 7.147139 3.719716 5.931372 0.000000 5.557585 3.760188 7.381116 5.039893 6.166581 3.799671 5.756476 2.542411 7.145470 1.418563 5.927547 3.721673 7.535880 0.000000 3.296592 5.328670 4.489497 8.379720 4.455561 7.585710 2.560434 6.293696 1.421047 7.649116 3.145454 6.536702 2.446386 8.274685 0.000000 5.329632 3.298006 8.385926 4.492861 7.583560 4.451631 6.294358 2.560498 7.650123 1.421027 6.538034 3.144502 8.277231 2.446366 8.521301 0.000000 4.233155 4.708270 1.400891 8.707919 1.251110 7.173936 2.522316 5.522841 3.209149 6.339163 1.517582 6.589584 3.950345 6.354480 3.874735 7.431108 0.000000 4.708672 4.233308 8.709497 1.401000 7.172162 1.251060 5.522573 2.522379 6.339476 3.210657 6.589684 1.517585 6.358047 3.955319 7.429478 3.873825 7.391876 0.000000 4.892928 6.860678 5.929687 8.349780 4.899941 7.275951 3.844833 7.083123 2.458277 8.504769 4.903491 7.102512 1.412198 8.919796 2.824998 9.605429 5.042895 7.452438 0.000000 6.859046 4.889686 8.350090 5.940952 7.268494 4.901688 7.080547 3.844826 8.502819 2.458289 7.098254 4.905416 8.919434 1.412161 9.602597 2.824991 7.448459 5.048033 10.308696 0.000000 4.540755 6.673263 5.481100 9.240792 5.427910 8.504460 3.855862 7.522031 2.458739 8.928673 4.483981 7.612016 2.823983 9.550707 1.411478 9.814093 4.985779 8.381942 2.446251 10.903855 0.000000 6.673596 4.541064 9.246604 5.487270 8.501222 5.424654 7.522068 3.855948 8.929104 2.458764 7.612277 4.483809 9.552651 2.823976 9.813562 1.411509 8.382666 4.986315 10.906127 2.446259 11.133173 0.000000 5.215881 7.344419 6.129876 9.231807 5.619137 8.372525 4.361242 7.870068 2.842991 9.312512 5.217462 7.866271 2.449302 9.841468 2.449603 10.307474 5.486458 8.396807 1.414315 11.226247 1.414547 11.635320 0.000000 7.343584 5.214149 9.234915 6.139630 8.366940 5.618321 7.868651 4.361280 9.311596 2.843008 7.864013 5.218501 9.842102 2.449289 10.305619 2.449597 8.395011 5.489637 11.227226 1.414347 11.634004 1.414520 12.057712 0.000000 2.484494 3.341874 4.061488 6.170269 2.628619 4.742471 1.101422 3.542253 2.160554 4.763714 2.170286 4.242409 2.611507 5.076970 3.462598 5.947504 2.696582 4.903631 4.021667 6.428801 4.619091 7.134455 4.844714 7.344950 0.000000 3.343192 2.484740 6.173234 4.061829 4.740329 2.628463 3.542851 1.101422 4.764550 2.160500 4.243152 2.170195 5.079089 2.611456 5.947544 3.462537 4.904216 2.696528 6.430997 4.021560 7.134873 4.619038 7.346323 4.844628 2.825535 0.000000 3.141393 4.008524 2.474467 8.532678 3.302399 7.522054 2.206476 5.418122 2.815977 6.383884 1.101419 6.256017 4.124153 6.836271 2.838360 7.188614 2.155440 7.381286 5.107263 7.968614 4.139756 8.269393 5.117384 8.624269 3.102513 5.168563 0.000000 2.916725 2.778733 2.882448 7.508677 2.974506 6.355742 2.170267 4.046734 3.509438 4.793811 1.110442 5.176350 4.608976 5.125725 4.108348 5.661731 2.129274 6.271802 5.875083 6.210421 5.491159 6.656158 6.246864 6.901300 2.540358 3.803399 1.779651 0.000000 4.009082 3.141852 8.534929 2.475282 7.520141 3.301649 5.417982 2.206454 6.384700 2.816315 6.256191 1.101450 6.840469 4.125928 7.187337 2.837192 7.381408 2.155298 7.973397 5.109095 8.269310 4.139445 8.626970 5.118364 5.167915 3.102536 6.825010 5.764324 0.000000 2.779171 2.916570 7.509562 2.879289 6.354900 2.976804 4.046705 2.170325 4.794831 3.509730 5.176545 1.110468 5.130667 4.610532 5.660331 4.107518 6.271917 2.129271 6.215762 5.876565 6.656034 5.490845 6.904197 6.247548 3.803113 2.540982 5.764228 4.969505 1.779297 0.000000 3.996035 5.469251 5.262101 6.844554 3.581113 5.400718 2.736332 5.328070 2.176729 6.653694 3.957993 5.539402 1.096144 6.907767 3.438888 7.876321 4.031983 5.761363 2.178984 8.280784 3.920103 9.103424 3.442856 9.285651 2.339116 4.511714 4.606500 4.695366 6.539144 4.866925 0.000000 5.467145 3.991685 6.841926 5.272213 5.391870 3.586363 5.324511 2.736289 6.650996 2.176742 5.533602 3.960624 6.906736 1.096145 7.872884 3.438866 5.755503 4.038473 8.280176 2.178944 9.100612 3.920097 9.284095 3.442847 4.508666 2.339067 6.533034 4.859652 4.608823 4.697637 6.193142 0.000000 3.176595 5.047242 4.329746 8.641640 4.758930 7.977899 2.774522 6.312093 2.184965 7.582650 2.960624 6.635196 3.442243 8.279633 1.096310 8.326094 3.920151 7.704429 3.921248 9.547815 2.173675 9.585352 3.440124 10.143831 3.835761 6.115216 2.326478 3.795264 7.163095 5.810036 4.347610 7.989157 0.000000 5.049673 3.180711 8.650031 4.328697 7.977866 4.753256 6.314306 2.774776 7.585087 2.185040 6.638942 2.958132 8.283500 3.442286 8.327534 1.096300 7.708265 3.916465 9.551952 3.921232 9.587283 2.173583 10.147046 3.440035 6.116239 3.835898 7.167086 5.814292 2.323045 3.793283 7.993798 4.347680 8.072355 0.000000 5.770748 7.654168 6.725071 8.591913 5.465159 7.445103 4.716952 7.650999 3.448138 9.052754 5.813541 7.597739 2.175557 9.386705 3.920543 10.205433 5.807122 7.743163 1.095556 10.768333 3.440386 11.488160 2.180148 11.746773 4.697499 6.924226 6.111184 6.754079 8.514068 6.744546 2.506471 8.680721 5.016802 10.198371 0.000000 7.651905 5.766638 8.589999 6.738002 7.435865 5.468603 7.647507 4.716951 9.049913 3.448165 7.591795 5.816017 9.385392 2.175551 10.201763 3.920534 7.737264 5.813572 10.767389 1.095554 11.485022 3.440372 11.744879 2.180152 6.921438 4.697415 8.507456 6.737277 6.113538 6.756091 8.680351 2.506466 10.193477 5.016784 11.169609 0.000000 5.232732 7.353282 6.016404 10.079976 6.293729 9.478754 4.733944 8.361404 3.449447 9.750628 5.179605 8.426644 3.919629 10.431951 2.175266 10.551319 5.723195 9.277160 3.439874 11.764550 1.095659 11.868212 2.179538 12.430355 5.590295 8.056506 4.634349 6.155658 8.998873 7.450934 5.015754 10.035483 2.498913 10.255434 4.347125 12.375938 0.000000 7.354098 5.234005 10.087323 6.021051 9.476467 6.289255 8.362082 4.734022 9.751644 3.449454 8.428029 5.178809 10.434409 3.919620 10.551404 2.175280 9.279037 5.722459 11.767351 3.439896 11.868811 1.095656 12.432245 2.179533 8.056508 5.590231 9.000232 7.452428 4.633294 6.154775 10.038734 5.015747 10.254141 2.498746 12.379574 4.347125 12.549546 0.000000 6.251990 8.413098 7.038332 10.066700 6.582493 9.268205 5.456930 8.912291 3.938685 10.368538 6.280811 8.832482 3.442499 10.900690 3.442522 11.356282 6.483595 9.301848 2.181132 12.290502 2.181341 12.694816 1.095696 13.127421 5.918877 8.386963 6.126569 7.323109 9.577777 7.842912 4.348592 10.328712 4.344189 11.171603 2.513441 12.800649 2.512334 13.483766 0.000000 8.412078 6.250117 10.069618 7.048915 9.262160 6.581775 8.910662 5.456968 10.367388 3.938702 8.829831 6.281951 10.901048 3.442468 11.354205 3.442537 9.299665 6.487035 12.291208 2.181135 12.693255 2.181339 13.127161 1.095696 8.385464 5.918776 9.574609 7.839611 6.127659 7.323870 10.329965 4.348557 11.168192 4.344101 12.802269 2.513397 13.481630 2.512372 14.199847 0.000000 6.113449 6.455032 0.996319 10.619690 2.396001 8.982381 4.443286 7.337417 4.852379 7.967881 3.276577 8.499264 5.469295 7.793743 5.208747 9.019854 1.967703 9.278882 6.294215 8.705143 6.072460 9.814558 6.568438 9.675790 4.632013 6.715291 3.448752 3.717030 9.267246 8.228720 5.605540 7.162921 5.169377 9.369666 6.978282 8.826751 6.625967 10.693522 7.415697 10.467800 0.000000 6.452787 6.113801 10.619686 0.996314 8.979472 2.395984 7.334580 4.444380 7.964413 4.857416 8.497744 3.276435 7.793421 5.479549 9.013804 5.211611 9.277437 1.967745 8.704723 6.306574 9.808762 6.078441 9.672574 6.578781 6.712579 4.632322 9.265169 8.227928 3.449250 3.714539 7.165505 5.616888 9.361576 5.167633 8.828557 6.992941 10.686198 6.630223 10.464723 7.427124 11.163723 0.000000 C18H18O4S2 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 0 344.3201999999997 AuxInfo=1/0/N:23,24,19,21,20,22,13,15,14,16,11,12,9,10,7,8,17,18,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,20.1,22.1/rA:42SSOOO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s2;s7;s8;s7;s8;s9;s10;s9;s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s19s21;s20s22;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3020169 0.1057454 0.0910103 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= 17766 NPrTT= 88966 LenC2= 14356 LenP2D= 42782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.02D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1791.83872483217 -1791.26104821688 0.577676615290 -1792.05267711401 -0.791628897127 -1792.06869506153 -0.016017947522 -1792.24471171229 -0.176016650757 -1792.32707805517 -0.082366342886 -1792.33325052489 -0.006172469716 -1792.33396422184 -0.000713696954 -1792.33400903267 -0.000044810824 -1792.33401387175 -0.000004839086 -1792.33439977109 -0.000385899340 -1792.33439831909 0.000001452006 -1792.33440065122 -0.000002332136 -1792.33440083744 -0.000000186214 -1792.33440091811 -0.000000080672 -1792.33440092404 -0.000000005930 -1792.33440092419 -0.000000000154 -1792.33440092430 -0.000000000105 -1792.33440092428 0.000000000017 -1792.33440092 19 1.785193739404e+03 -8.678288061498e+03 2.869894423696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589403. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 7.31D+02 1.34D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.79D+02 3.55D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.23D+00 1.46D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 6.47D-04 1.82D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 95 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 1.76D-07 2.72D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 12 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 2.05D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 3.12D-15 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 614 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.370 44.042 203.533 0.033 -0.106 208.241 609.616 100.746 350.091 -0.022 -0.368 474.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4552S 2017-05-30T07:13:06.000+02:00 -88.10687 -88.10687 -18.81599 -18.81597 -18.77246 -18.77242 -10.04464 -10.04462 -9.95358 -9.95358 -9.92898 -9.92896 -9.92604 -9.92600 -9.91497 -9.91496 -9.91467 -9.91467 -9.91414 -9.91414 -9.91385 -9.91385 -9.91353 -9.91353 -7.70558 -7.70557 -5.73020 -5.73017 -5.72442 -5.72442 -5.71410 -5.71410 -1.02182 -1.02182 -0.94176 -0.94174 -0.79449 -0.79226 -0.75822 -0.74859 -0.69196 -0.68771 -0.68562 -0.68229 -0.68216 -0.64196 -0.60501 -0.57070 -0.56008 -0.56002 -0.55358 -0.55127 -0.51863 -0.50913 -0.47001 -0.46829 -0.45437 -0.45332 -0.43630 -0.43594 -0.42082 -0.42044 -0.41556 -0.41363 -0.40523 -0.40421 -0.39329 -0.38490 -0.38021 -0.38008 -0.37248 -0.35862 -0.35327 -0.34960 -0.34010 -0.33970 -0.33886 -0.33281 -0.32332 -0.31560 -0.30967 -0.30601 -0.30454 -0.30042 -0.28524 -0.28112 -0.28093 -0.24268 -0.24100 -0.23436 -0.23391 -0.23370 -0.23105 -0.21208 -0.21091 -0.10107 -0.06065 -0.05728 -0.05481 -0.04999 -0.04355 -0.04044 0.00213 0.00456 0.03647 0.03700 0.07564 0.08858 0.08872 0.08895 0.09057 0.09942 0.10549 0.11756 0.12410 0.12524 0.13020 0.13302 0.13485 0.13587 0.14847 0.15473 0.15863 0.16353 0.16813 0.17189 0.17521 0.18099 0.18205 0.18949 0.19756 0.20139 0.21736 0.21830 0.22382 0.22634 0.23603 0.24086 0.25699 0.26158 0.26772 0.26809 0.28752 0.28772 0.29610 0.30035 0.30044 0.30265 0.32325 0.32697 0.33453 0.33590 0.33987 0.34371 0.34635 0.34873 0.35223 0.35583 0.35722 0.36518 0.36678 0.36695 0.37063 0.38778 0.39059 0.39554 0.39802 0.40189 0.40830 0.41065 0.41604 0.41708 0.42035 0.42250 0.42639 0.44479 0.44795 0.45428 0.45994 0.46181 0.47286 0.48086 0.48475 0.48692 0.49883 0.50781 0.51401 0.53587 0.53816 0.54867 0.57436 0.59042 0.59050 0.59620 0.60116 0.60195 0.61119 0.61943 0.61979 0.62349 0.63908 0.64521 0.65743 0.65974 0.66904 0.67139 0.68729 0.69782 0.71661 0.72005 0.73186 0.73232 0.77286 0.77895 0.79237 0.79509 0.80473 0.80943 0.81390 0.85622 0.86535 0.87086 0.88592 0.89376 0.90606 0.90900 0.91026 0.91078 0.95327 0.95386 0.96967 0.98361 0.98493 1.00357 1.00563 1.02643 1.03199 1.04265 1.06359 1.09967 1.10990 1.13521 1.15953 1.17116 1.19362 1.19995 1.22320 1.23426 1.28268 1.29374 1.32319 1.32328 1.33737 1.37026 1.48922 1.49339 1.57016 1.57286 1.68766 1.69262 5.10163 5.14402 5.15377 5.18224 5.25127 5.27559 7.37659 7.40887 22.29725 22.29931 22.38522 22.38728 22.51921 22.51928 22.54727 22.54839 22.59824 22.61083 22.63576 22.63784 22.65700 22.66993 22.67331 22.67629 22.76840 22.76926 41.44585 41.44646 41.52502 41.52785 191.61033 191.63308 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 S S O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.019261 0.019327 -0.411344 -0.411444 -0.238085 -0.237911 -0.646438 -0.645912 0.539940 0.539955 -0.420683 -0.421017 -0.416625 -0.416250 -0.346873 -0.347004 0.202913 0.202825 -0.215891 -0.215948 -0.230765 -0.230759 -0.237314 -0.237304 0.309126 0.309027 0.262800 0.276075 0.262843 0.276252 0.241621 0.241537 0.243432 0.243253 0.230513 0.230519 0.228430 0.228433 0.231727 0.231729 0.378014 0.378019 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 S S O O O O C C C C C C C C C C C C C C C C C C 0.019261 0.019327 -0.033330 -0.033425 -0.238085 -0.237911 -0.337313 -0.336885 0.539940 0.539955 0.118192 0.118077 -0.175005 -0.174714 -0.103441 -0.103751 0.202913 0.202825 0.014622 0.014571 -0.002335 -0.002326 -0.005587 -0.005576 0.00000 1.66371860e-03 5.15358237e-04 -5.15961035e-02 3.72369955e+02 4.40420763e+01 2.03533394e+02 3.32509651e-02 -1.06175433e-01 2.08240639e+02 -4.2407 0.0011 0.0025 0.0027 5.5724 9.6100 16.7536 20.8462 21.2690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6896 20.2062 20.9917 31.4665 33.8722 35.2690 36.2797 45.8775 49.6461 71.6624 76.7497 104.5054 139.2906 157.7877 171.8302 194.6325 211.5617 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