Gaussian 09 GINC-KIMIK2065 CBGUSER 000238872 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.2781999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,15,16,13,14,17,19,18,20,9,10,7,8,11,12,4,5,2,3,6,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9s13;s10s14;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24753.inp" -scrdir="/scratch/" chk=000238872.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238872 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 3 6 4 7 5 8 5 9 10 11 12 13 27 14 28 15 29 16 30 17 19 18 20 15 31 16 32 33 34 21 35 22 36 23 37 24 38 25 39 26 40 25 41 26 42 43 44 1.4902 1.4902 1.3453 1.4353 1.3852 1.4353 1.3852 1.4704 1.3841 1.3841 1.4842 1.4842 1.4096 1.0894 1.4096 1.0894 1.4084 1.0868 1.4084 1.0868 1.4034 1.4034 1.4034 1.4034 1.3919 1.0891 1.3919 1.0891 1.0887 1.0887 1.3973 1.0886 1.3973 1.0886 1.3973 1.0886 1.3973 1.0886 1.3987 1.0889 1.3987 1.0889 1.3987 1.0889 1.3987 1.0889 1.0881 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 11 2 2 13 3 3 14 4 4 15 5 5 16 6 6 17 6 6 18 7 7 15 8 8 16 9 9 13 10 10 14 11 11 21 12 12 22 11 11 23 12 12 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 6 6 4 7 7 5 8 8 5 9 9 4 10 10 11 12 12 13 27 27 14 28 28 15 29 29 16 30 30 17 19 19 18 20 20 15 31 31 16 32 32 13 33 33 14 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 25 41 41 26 42 42 23 43 43 24 44 44 105.2049 127.3969 127.3982 109.1819 131.2235 119.5946 109.1817 131.224 119.5943 108.2158 121.2864 130.4978 108.2157 121.2865 130.4978 123.893 123.8942 112.2127 118.9461 121.6694 119.3845 118.9462 121.6698 119.384 118.4121 121.1474 120.4405 118.4121 121.1475 120.4404 119.9632 119.9631 120.0593 119.9624 119.9639 120.0592 121.1262 118.9513 119.9225 121.1263 118.9512 119.9225 120.6346 119.2976 120.0678 120.6345 119.2975 120.0679 119.7786 119.9299 120.2914 119.7787 119.9296 120.2916 119.7787 119.9298 120.2914 119.7786 119.9301 120.2912 120.2151 119.813 119.9719 120.215 119.8132 119.9717 120.215 119.8131 119.9719 120.2151 119.8128 119.972 119.953 120.0234 120.0234 119.9529 120.0232 120.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3 3 6 6 2 2 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 8 8 1 1 5 5 2 2 9 9 2 2 5 5 3 3 4 4 1 1 12 12 1 1 11 11 2 2 27 27 3 3 28 28 4 4 29 29 5 5 30 30 6 6 19 19 6 6 17 17 6 6 20 20 6 6 18 18 7 7 31 31 8 8 32 32 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 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 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 4 7 4 7 5 8 5 8 11 12 11 12 5 9 5 9 13 27 13 27 4 10 4 10 14 28 14 28 3 10 3 10 15 29 15 29 16 30 16 30 17 19 17 19 18 20 18 20 15 31 15 31 16 32 16 32 13 33 13 33 14 34 14 34 21 35 21 35 23 37 23 37 22 36 22 36 24 38 24 38 9 33 9 33 10 34 10 34 25 39 25 39 26 40 26 40 25 41 25 41 26 42 26 42 23 43 23 43 24 44 24 44 21 43 21 43 22 44 22 44 0.0035 -179.9979 -179.994 0.0046 -0.0032 179.9939 179.9943 -0.0085 -0.008 179.991 179.995 -0.006 -0.0025 179.9984 179.9986 -0.0004 -179.9983 0.0017 0.0002 -179.9998 0.0018 -179.9999 -179.9958 0.0026 -179.999 0.0005 -0.0021 179.9974 0.0005 -179.9977 179.9994 0.0013 0.0003 -179.9999 -179.9985 0.0013 -0.0012 179.999 179.9967 -0.003 -90.6809 90.6996 89.32 -89.2995 -90.6706 90.7105 89.3285 -89.2904 0.0001 -179.9999 -179.9999 0.0001 0.0004 -179.9996 -179.9991 0.0009 0.0001 180.0 -179.9998 0.0001 -0.0005 179.9999 179.9992 -0.0004 -178.8455 1.2694 -0.2273 179.8876 178.8457 -1.2687 0.2275 -179.8868 -178.8449 1.2702 -0.2273 179.8878 178.8452 -1.2694 0.2277 -179.8869 -0.0003 179.9998 179.9997 -0.0002 0.0009 -179.9994 -179.999 0.0006 0.0881 179.986 179.9728 -0.1293 0.088 179.9859 179.9725 -0.1296 -0.0886 -179.9861 -179.9738 0.1286 -0.0888 -179.9862 -179.9737 0.1288 0.0506 179.9097 -179.8471 0.0119 0.0507 179.9094 -179.8471 0.0116 -0.0504 -179.9094 179.847 -0.012 -0.0503 -179.909 179.847 -0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 16329 LenP2D= 51683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.53D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00975 0.00975 0.01131 0.01498 0.01614 0.01671 0.01678 0.01718 0.01733 0.01734 0.01811 0.01816 0.02038 0.02039 0.02053 0.02061 0.02080 0.02080 0.02083 0.02083 0.02087 0.02092 0.02092 0.02104 0.02104 0.02104 0.02105 0.02111 0.02111 0.02115 0.02115 0.02117 0.02117 0.02127 0.02133 0.02133 0.02175 0.02176 0.02190 0.02191 0.02812 0.12868 0.15998 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16031 0.16133 0.21970 0.21999 0.21999 0.22000 0.22000 0.22020 0.22599 0.22745 0.23055 0.23466 0.24217 0.24492 0.24962 0.24962 0.25000 0.25000 0.25007 0.25017 0.26540 0.32248 0.32807 0.33523 0.34097 0.34878 0.34921 0.34922 0.34938 0.34938 0.34938 0.34948 0.34965 0.34968 0.34977 0.34977 0.34977 0.35007 0.35029 0.35054 0.35172 0.35180 0.35251 0.35989 0.36071 0.36419 0.39452 0.41461 0.41590 0.41619 0.41641 0.41641 0.41765 0.43321 0.45018 0.45255 0.45255 0.45477 0.45868 0.45884 0.45884 0.45908 0.46074 0.46569 0.46938 0.47013 0.47995 0.49983 0.59797 RFO step: Lambda=-9.92301739D-07. 1 2 3 0.00145270 0.00000103 0.00000000 0.00000045 0.00000016 0.00000016 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.83412 2.83408 2.60381 2.70996 2.67005 2.70993 2.67003 2.78252 2.66161 2.66164 2.84682 2.84682 2.67735 2.06229 2.67735 2.06233 2.67377 2.07066 2.67379 2.07068 2.68253 2.68252 2.68252 2.68252 2.67583 2.07061 2.67579 2.07061 2.07091 2.07090 2.67013 2.07100 2.67013 2.07101 2.67013 2.07100 2.67013 2.07100 2.67273 2.07090 2.67273 2.07090 2.67273 2.07090 2.67273 2.07090 2.07063 2.07063 1.84127 2.22104 2.22088 1.89620 2.30517 2.08181 1.89623 2.30520 2.08176 1.89555 2.11783 2.26981 1.89553 2.11784 2.26981 2.15564 2.15543 1.97212 2.08207 2.11867 2.08244 2.08211 2.11886 2.08221 2.07459 2.11002 2.09857 2.07463 2.10998 2.09857 2.10462 2.10462 2.07271 2.10460 2.10463 2.07272 2.11185 2.08206 2.08927 2.11188 2.08202 2.08929 2.09821 2.09291 2.09206 2.09815 2.09291 2.09212 2.10546 2.08453 2.09309 2.10547 2.08452 2.09310 2.10546 2.08453 2.09309 2.10546 2.08453 2.09309 2.09823 2.08933 2.09563 2.09822 2.08933 2.09563 2.09823 2.08932 2.09563 2.09823 2.08933 2.09563 2.08620 2.09849 2.09849 2.08620 2.09849 2.09849 0.00004 3.14156 -3.14154 -0.00002 -0.00003 3.14148 3.14155 -0.00013 -0.00025 3.14130 3.14136 -0.00028 -0.00004 3.14155 -3.14156 0.00002 -3.14153 0.00006 -0.00002 3.14157 0.00001 3.14157 -3.14151 0.00005 -3.14154 0.00005 -0.00004 3.14154 0.00002 -3.14154 -3.14157 0.00005 -0.00001 3.14159 3.14158 -0.00001 -0.00002 3.14159 3.14153 -0.00004 -1.59716 1.59853 1.54448 -1.54302 -1.59690 1.59880 1.54465 -1.54283 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00001 -3.14159 3.14158 -0.00001 -0.00002 -3.14159 3.14156 -0.00001 -3.10089 0.05599 -0.01242 -3.13873 3.10091 -0.05593 0.01244 3.13879 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0.00000 -0.00001 -0.00001 0.00169 -0.00067 0.00170 -0.00066 0.00164 -0.00058 0.00163 -0.00059 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00075 -0.00150 0.00158 0.00083 0.00076 0.00153 -0.00157 -0.00080 -0.00073 -0.00143 0.00146 0.00077 0.00074 0.00146 -0.00145 -0.00073 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00075 -0.00060 0.00000 0.00015 -0.00071 -0.00056 0.00000 0.00014 0.00072 0.00059 -0.00005 -0.00018 0.00068 0.00055 -0.00004 -0.00018 -0.00013 0.00021 -0.00028 0.00006 -0.00009 0.00019 -0.00024 0.00004 0.00014 -0.00019 0.00027 -0.00006 0.00010 -0.00018 0.00024 -0.00004 2.83433 2.83436 2.60385 2.70973 2.67066 2.70974 2.67066 2.78283 2.66203 2.66206 2.84653 2.84654 2.67689 2.06229 2.67690 2.06231 2.67349 2.07053 2.67350 2.07054 2.68267 2.68266 2.68266 2.68266 2.67632 2.07059 2.67627 2.07060 2.07086 2.07086 2.67030 2.07088 2.67029 2.07088 2.67030 2.07088 2.67030 2.07088 2.67270 2.07085 2.67271 2.07085 2.67270 2.07085 2.67271 2.07085 2.07055 2.07055 1.84121 2.22094 2.22103 1.89623 2.30526 2.08170 1.89622 2.30537 2.08160 1.89556 2.11788 2.26974 1.89555 2.11792 2.26971 2.15538 2.15533 1.97247 2.08215 2.11808 2.08296 2.08221 2.11829 2.08268 2.07455 2.10934 2.09929 2.07459 2.10931 2.09928 2.10475 2.10476 2.07254 2.10473 2.10478 2.07254 2.11182 2.08287 2.08850 2.11186 2.08283 2.08850 2.09826 2.09379 2.09113 2.09819 2.09379 2.09120 2.10553 2.08448 2.09308 2.10554 2.08446 2.09309 2.10553 2.08449 2.09308 2.10553 2.08449 2.09308 2.09830 2.08930 2.09559 2.09829 2.08930 2.09559 2.09830 2.08929 2.09559 2.09830 2.08930 2.09559 2.08612 2.09853 2.09853 2.08612 2.09853 2.09853 0.00003 3.14150 -3.14155 -0.00008 -0.00001 3.14144 3.14157 -0.00016 -0.00040 3.14114 3.14121 -0.00044 -0.00004 3.14154 -3.14153 0.00005 -3.14150 0.00009 -0.00004 3.14155 -0.00001 3.14155 -3.14149 0.00007 -3.14150 0.00008 -0.00006 3.14152 0.00004 -3.14152 -3.14154 0.00009 -0.00002 3.14159 3.14156 -0.00002 -0.00003 3.14158 3.14152 -0.00005 -1.59546 1.59787 1.54618 -1.54368 -1.59525 1.59822 1.54629 -1.54342 0.00001 -3.14158 -3.14158 0.00001 0.00001 -3.14159 -3.14157 0.00002 -0.00002 3.14159 3.14156 -0.00001 -0.00002 3.14159 3.14155 -0.00002 -3.10164 0.05449 -0.01084 -3.13789 3.10167 -0.05440 0.01087 3.13798 -3.10142 0.05468 -0.01077 -3.13785 3.10146 -0.05459 0.01081 3.13794 0.00002 -3.14159 -3.14157 0.00000 0.00004 -3.14158 -3.14156 0.00001 0.00565 -3.13486 3.13263 -0.00788 0.00560 -3.13483 3.13261 -0.00782 -0.00571 3.13484 -3.13275 0.00780 -0.00568 3.13480 -3.13274 0.00774 -0.00029 3.14007 3.14022 -0.00260 -0.00027 3.14020 3.14016 -0.00255 0.00032 -3.14004 -3.14023 0.00260 0.00031 -3.14016 -3.14016 0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000043 0.005947 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.372855e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 3 6 4 7 5 8 5 9 10 11 12 13 27 14 28 15 29 16 30 17 19 18 20 15 31 16 32 33 34 21 35 22 36 23 37 24 38 25 39 26 40 25 41 26 42 43 44 1.4998 1.4997 1.3779 1.434 1.4129 1.434 1.4129 1.4724 1.4085 1.4085 1.5065 1.5065 1.4168 1.0913 1.4168 1.0913 1.4149 1.0957 1.4149 1.0958 1.4195 1.4195 1.4195 1.4195 1.416 1.0957 1.416 1.0957 1.0959 1.0959 1.413 1.0959 1.413 1.0959 1.413 1.0959 1.413 1.0959 1.4143 1.0959 1.4143 1.0959 1.4143 1.0959 1.4143 1.0959 1.0957 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 11 2 2 13 3 3 14 4 4 15 5 5 16 6 6 17 6 6 18 7 7 15 8 8 16 9 9 13 10 10 14 11 11 21 12 12 22 11 11 23 12 12 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 6 6 4 7 7 5 8 8 5 9 9 4 10 10 11 12 12 13 27 27 14 28 28 15 29 29 16 30 30 17 19 19 18 20 20 15 31 31 16 32 32 13 33 33 14 34 34 21 35 35 22 36 36 23 37 37 24 38 38 25 39 39 26 40 40 25 41 41 26 42 42 23 43 43 24 44 44 105.497 127.2561 127.2469 108.6442 132.0766 119.2792 108.6459 132.0782 119.2759 108.6068 121.3426 130.0506 108.6061 121.3435 130.0505 123.5091 123.4969 112.9939 119.2937 121.391 119.3153 119.2964 121.4016 119.302 118.8654 120.8952 120.2394 118.8674 120.8932 120.2394 120.5856 120.5857 118.7578 120.5846 120.5867 118.7578 121.0003 119.2931 119.7066 121.0016 119.2911 119.7073 120.2189 119.915 119.8661 120.2153 119.9151 119.8697 120.6342 119.4346 119.9254 120.6345 119.4339 119.9259 120.634 119.435 119.9252 120.6342 119.4349 119.9252 120.2197 119.7095 120.0707 120.2194 119.71 120.0706 120.2199 119.7094 120.0706 120.2196 119.7098 120.0706 119.5304 120.2348 120.2347 119.5307 120.2346 120.2346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3 3 6 6 2 2 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 8 8 1 1 5 5 2 2 9 9 2 2 5 5 3 3 4 4 1 1 12 12 1 1 11 11 2 2 27 27 3 3 28 28 4 4 29 29 5 5 30 30 6 6 19 19 6 6 17 17 6 6 20 20 6 6 18 18 7 7 31 31 8 8 32 32 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 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 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 4 7 4 7 5 8 5 8 11 12 11 12 5 9 5 9 13 27 13 27 4 10 4 10 14 28 14 28 3 10 3 10 15 29 15 29 16 30 16 30 17 19 17 19 18 20 18 20 15 31 15 31 16 32 16 32 13 33 13 33 14 34 14 34 21 35 21 35 23 37 23 37 22 36 22 36 24 38 24 38 9 33 9 33 10 34 10 34 25 39 25 39 26 40 26 40 25 41 25 41 26 42 26 42 23 43 23 43 24 44 24 44 21 43 21 43 22 44 22 0.0023 179.9979 -179.997 -0.0014 -0.0016 179.9933 179.9977 -0.0074 -0.0143 179.9829 179.9865 -0.0162 -0.0021 179.9976 -179.9984 0.0014 -179.9965 0.0033 -0.0012 179.9986 0.0004 179.9988 -179.9953 0.0031 -179.9971 0.0026 -0.0025 179.9971 0.0011 -179.9971 -179.9986 0.0031 -0.0005 180.0 179.9992 -0.0003 -0.0013 179.9997 179.9967 -0.0023 -91.5103 91.5892 88.4922 -88.4083 -91.4954 91.6047 88.5021 -88.3978 0.0003 -179.9998 -179.9995 0.0004 0.0003 -179.9998 -179.9993 0.0006 -0.0005 180.0001 179.999 -0.0004 -0.001 180.0001 179.998 -0.0008 -177.668 3.2077 -0.7116 -179.8359 177.669 -3.2045 0.7127 179.8391 -177.6566 3.2147 -0.7008 -179.8295 177.6581 -3.2118 0.7023 179.8325 0.0006 -180.0 -179.9993 0.0001 0.0015 -179.9996 -179.9984 0.0005 0.3665 -179.5801 179.4866 -0.4601 0.3614 -179.5809 179.4859 -0.4564 -0.3687 179.5793 -179.4909 0.4572 -0.3645 179.5794 -179.4904 0.4535 -0.0091 179.9012 179.9373 -0.1523 -0.0104 179.9091 179.9317 -0.1488 0.0102 -179.9002 -179.9376 0.152 0.012 -179.9076 -179.9318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2781999999998 AuxInfo=1/0/N:25,26,21,23,22,24,15,16,13,14,17,19,18,20,9,10,7,8,11,12,4,5,2,3,6,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9s13;s10s14;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.490189 0.000000 1.490197 2.367739 0.000000 2.384623 1.435337 2.354075 0.000000 2.384627 2.354074 1.435340 1.470377 0.000000 1.345293 2.542748 2.542769 3.687778 3.687789 0.000000 2.619151 1.385176 3.735698 2.437762 3.662998 3.220171 0.000000 2.619164 3.735701 1.385178 3.662998 2.437763 3.220212 5.083641 0.000000 3.701199 2.457490 3.711769 1.384085 2.592489 4.944084 2.838280 4.966847 0.000000 3.701204 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4.303023 2.165680 4.519448 3.440859 3.071945 5.556216 1.089436 5.874314 3.927394 4.518261 2.455023 6.709597 2.163545 6.844340 3.417368 5.346337 2.738070 5.346526 2.738270 6.697002 3.221678 6.697153 3.221842 7.280530 3.439114 5.839243 0.000000 4.540167 3.449149 4.244277 2.157101 2.907218 5.842406 3.925116 5.342334 1.086847 3.102349 6.525703 6.996509 3.417149 5.433632 2.171609 4.502816 7.052967 7.685782 7.053102 7.686405 7.996180 8.898783 7.996296 8.899320 8.429149 9.448381 5.014168 6.342559 0.000000 4.540172 4.244276 3.449153 2.907220 2.157101 5.842418 5.342334 3.925117 3.102351 1.086847 6.996486 6.525766 5.433635 3.417147 4.502817 2.171608 7.685980 7.052762 7.686131 7.053478 8.898925 7.996047 8.899054 7.996674 9.448309 8.429288 6.342556 5.014168 2.583580 0.000000 4.761386 3.388984 5.735645 3.865365 5.313967 5.337970 2.158555 7.115668 3.418312 6.421789 4.924556 6.821568 1.089066 7.978607 2.153120 7.687607 5.039799 7.619487 5.039923 7.619690 5.255220 9.000180 5.255334 9.000356 5.360063 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8.964038 2.822649 4.900239 1.412973 5.474310 2.443904 5.980766 0.000000 4.731246 6.168523 4.875510 6.938475 6.271811 3.841347 7.027280 4.300393 8.320085 7.041005 4.591070 2.460819 8.393100 5.354304 8.964013 6.640948 4.899936 2.822649 5.474264 1.412971 5.980567 2.443912 6.459669 0.000000 5.265406 5.336607 6.747142 6.760115 7.497387 4.353945 4.623606 7.632003 7.468746 8.901352 2.848178 5.103993 5.603385 9.014512 6.962313 9.578344 2.451237 5.683006 2.451239 5.681409 1.414346 6.686640 1.414347 6.685301 0.000000 5.265282 6.747092 5.336099 7.497076 6.759552 4.353938 7.632141 4.622837 8.901045 7.467972 5.103882 2.848175 9.014590 5.602389 9.578184 6.961377 5.682737 2.451233 5.681397 2.451236 6.686486 1.414349 6.685359 1.414349 7.139923 0.000000 2.991907 2.189447 4.355211 3.458314 4.549882 3.133446 1.091317 5.643704 3.948871 5.924195 2.509985 4.605960 2.170790 6.795467 3.445737 6.917861 2.806691 5.452402 2.807532 5.452490 3.315478 6.819037 3.316171 6.819111 3.547545 7.414335 0.000000 2.992103 4.355403 2.189568 4.549984 3.458353 3.133464 5.643905 1.091340 5.924269 3.948827 4.605887 2.509491 6.795630 2.170666 6.917934 3.445661 5.452262 2.805888 5.452431 2.807002 6.818899 3.314604 6.819036 3.315522 7.414228 3.546748 5.936944 0.000000 4.565280 3.474139 4.266683 2.183879 2.924537 5.900247 3.953577 5.375956 1.095747 3.105139 6.590486 7.062952 3.448050 5.462259 2.182702 4.509851 7.143363 7.776536 7.144488 7.777972 8.113112 9.009868 8.114087 9.011093 8.562045 9.573120 5.044577 6.379915 0.000000 4.565276 4.266688 3.474142 2.924519 2.183880 5.900194 5.375999 3.953525 3.105106 1.095757 7.063195 6.590006 5.462280 3.448017 4.509816 2.182716 7.777116 7.142436 7.778070 7.144159 9.010470 8.112130 9.011282 8.113626 9.573535 8.561289 6.379852 5.044543 2.569560 0.000000 4.818167 3.432006 5.796247 3.903239 5.356374 5.415547 2.174170 7.205638 3.444209 6.471628 4.995548 6.921829 1.095720 8.063960 2.177927 7.754433 5.126779 7.740471 5.127806 7.740943 5.370538 9.137421 5.371496 9.137822 5.491668 9.767282 2.487231 7.774317 4.349559 6.511508 0.000000 4.818148 5.796251 3.432010 5.356348 3.903211 5.415333 7.205648 2.174151 6.471588 3.444175 6.921607 4.994811 8.063951 1.095721 7.754370 2.177918 7.740277 5.125588 7.740679 5.127087 9.137218 5.369176 9.137558 5.370576 9.767048 5.490452 7.774120 2.486991 6.511502 4.349555 9.138162 0.000000 5.408471 3.933283 5.777697 3.426927 4.773883 6.472133 3.453970 7.118507 2.179328 5.421581 6.596155 7.896343 2.179779 7.559702 1.095879 6.831604 6.914403 8.684006 6.915578 8.685035 7.492425 10.049537 7.493490 10.050420 7.769356 10.673154 4.342094 7.961928 2.513268 5.058954 2.504702 8.650247 0.000000 5.408522 5.777756 3.933352 4.773904 3.426961 6.472054 7.118588 3.453990 5.421575 2.179330 7.896417 6.595564 7.559753 2.179798 6.831590 1.095875 8.684280 6.913305 8.685001 6.915090 10.049819 7.491195 10.050436 7.492814 10.673314 7.768341 7.961852 4.342003 5.058970 2.513278 8.650291 2.504752 7.501890 0.000000 3.465781 3.887481 4.668772 5.109261 5.497926 2.746770 3.853898 5.414091 6.062564 6.778811 2.178340 3.432784 5.043019 6.707294 6.027092 7.300438 1.095927 4.703769 3.436616 3.392557 2.177745 5.666985 3.918551 4.636331 3.443044 5.644356 3.304758 5.248356 7.035341 7.529287 5.431227 7.421774 6.983058 8.352701 0.000000 3.465405 4.668491 3.886621 5.497284 5.108325 2.746740 5.414126 3.852894 6.778188 6.061436 3.432950 2.178332 6.707224 5.041843 7.300035 6.025891 4.703890 1.095929 3.392899 3.436610 5.667251 2.177749 4.636784 3.918552 5.644766 3.443046 5.248510 3.304045 7.528519 7.034214 7.421914 5.430000 8.352292 6.981805 5.167928 0.000000 3.466797 3.889162 4.669854 5.111104 5.499485 2.746776 3.855605 5.414842 6.064611 6.780401 2.178342 3.431484 5.044919 6.708239 6.029166 7.301752 3.436619 3.391531 1.095927 4.701597 3.918555 4.634582 2.177743 5.664382 3.443045 5.641923 3.306069 5.248664 7.037416 7.531072 5.433000 7.422522 6.985178 8.354052 4.342432 2.800141 0.000000 3.466857 4.670017 3.889051 5.499589 5.111073 2.746796 5.415049 3.855315 6.780536 6.064523 3.431394 2.178340 6.708458 5.044617 7.301907 6.028996 3.391320 3.436617 4.701567 1.095928 4.634457 3.918558 5.664374 2.177742 5.641884 3.443044 5.248681 3.305770 7.531196 7.037374 7.422805 5.432562 8.354225 6.984999 2.799787 4.342424 5.165795 0.000000 5.543284 5.623820 6.929515 6.960534 7.652285 4.715631 4.995861 7.772616 7.652704 9.006436 3.449955 5.399604 5.916935 9.108241 7.189630 9.659254 2.175374 6.374874 3.918511 5.477148 1.095872 7.273720 3.438984 6.501086 2.180497 7.333975 4.059149 7.565434 8.705427 9.665631 5.840063 9.840702 7.975677 10.729069 2.502831 6.662504 5.014410 5.047538 0.000000 5.543023 6.929312 5.623058 7.651699 6.959633 4.715621 7.772697 4.994840 9.005836 7.651506 5.399621 3.449959 9.108216 5.915578 9.658882 7.188253 6.374790 2.175377 5.477304 3.918514 7.273787 1.095874 6.501372 3.438991 7.334215 2.180500 7.565605 4.058255 9.664855 8.704215 9.840889 5.838504 10.728680 7.974176 6.662280 2.502845 5.047719 5.014414 8.128218 0.000000 5.543898 5.624939 6.930225 6.961841 7.653372 4.715630 4.997120 7.773133 7.654268 9.007601 3.449951 5.398795 5.918485 9.108928 7.191302 9.660226 3.918506 5.477517 2.175372 6.372457 3.438983 6.500691 1.095872 7.271003 2.180496 7.332146 4.060159 7.565655 8.707047 9.666982 5.841635 9.841265 7.977461 10.730100 5.014406 5.049660 2.502826 6.659423 4.347825 6.865755 0.000000 5.543900 6.930312 5.624682 7.653311 6.961591 4.715643 7.773327 4.996636 9.007560 7.653879 5.398648 3.449954 9.109108 5.917858 9.660266 7.190774 5.477179 3.918508 6.372389 2.175376 6.500443 3.438990 7.270968 1.095874 7.332044 2.180499 7.565724 4.059589 9.666889 8.706697 9.841552 5.840796 10.730153 7.976884 5.049160 5.014409 6.659414 2.502831 6.865404 4.347831 8.124753 0.000000 6.342224 6.325343 7.829973 7.731693 8.538983 5.449614 5.486398 8.727665 8.344038 9.946251 3.943907 6.161979 6.315438 10.109057 7.713062 10.656523 3.444762 6.686939 3.444763 6.685233 2.182138 7.624428 2.182139 7.622953 1.095730 8.056169 4.395182 8.501851 9.439716 10.584444 6.038861 10.862152 8.435077 11.750474 4.348687 6.626738 4.348686 6.623651 2.515204 8.221950 2.515203 8.219515 0.000000 6.342088 7.829905 6.324804 8.538626 7.731068 5.449607 8.727802 5.485589 9.945890 8.343159 6.161872 3.943904 10.109128 6.314333 10.656330 7.711991 6.686665 3.444758 6.685232 3.444760 7.624277 2.182139 7.623034 2.182139 8.056188 1.095730 8.501976 4.394350 10.583954 9.438846 10.862393 6.037491 11.750278 8.433893 6.626309 4.348691 6.623701 4.348685 8.221701 2.515204 8.219648 2.515202 8.921858 0.000000 0.2419191 0.2104687 0.1224409 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= 289 289 289 289 289 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 16272 LenP2D= 51294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.46D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 288 288 288 289 289 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.860998728050 -999.980754402501 -0.119755674451 -1000.15206456601 -0.171310163509 -1000.14314846178 0.008916104235 -1000.18715437206 -0.044005910288 -1000.18944358711 -0.002289215049 -1000.18969461543 -0.000251028320 -1000.18973965546 -0.000045040032 -1000.18974300824 -0.000003352777 -1000.18951503665 0.000227971592 -1000.18953826643 -0.000023229783 -1000.18953525328 0.000003013158 -1000.18953871845 -0.000003465177 -1000.18953882835 -0.000000109893 -1000.18953883148 -0.000000003135 -1000.18953883176 -0.000000000276 -1000.18953883175 0.000000000010 -1000.18953883171 0.000000000040 -1000.18953883 18 9.960339302266e+02 -6.483345804891e+03 2.406433520487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88630462e-03 4.48877447e-01 5.66845533e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000131142 -0.028910337 -0.000002266 0.014933080 -0.003216269 0.000000281 -0.014919015 -0.003333268 0.000000854 0.012364597 0.014047471 0.000000071 -0.012480834 0.013959149 0.000000572 -0.000094031 0.019204301 -0.000000601 -0.015310891 0.007407246 0.000000110 0.015204782 0.007520207 -0.000000181 -0.005451776 -0.009377082 -0.000000110 0.005545695 -0.009323008 -0.000000085 0.003881631 -0.006623408 0.000000031 -0.003820721 -0.006673128 0.000002105 -0.009254943 0.010671592 -0.000000167 0.009163698 0.010748590 -0.000000842 -0.000667320 -0.014826456 -0.000000062 0.000807022 -0.014823603 0.000000700 0.002067614 0.000454638 -0.004851875 -0.002067214 0.000426590 0.004848850 0.002068012 0.000456355 0.004851879 -0.002065278 0.000435234 -0.004850618 -0.004191063 0.003206757 -0.009627599 0.004159559 0.003245213 0.009627498 -0.004192162 0.003206902 0.009625667 0.004155354 0.003249422 -0.009628869 -0.009041600 0.006003307 0.000000141 0.008983668 0.006087844 0.000005661 -0.000828594 0.000303771 -0.000000152 0.000855761 0.000320623 0.000000270 0.001511720 -0.005675591 0.000000030 -0.001463898 -0.005689999 -0.000000539 -0.004588949 0.000364400 -0.000000236 0.004586955 0.000405457 -0.000000310 -0.003799570 -0.003365493 -0.000000296 0.003826504 -0.003332258 -0.000000158 0.001733973 -0.001937325 -0.003753417 -0.001716414 -0.001955277 0.003752872 0.001734045 -0.001936275 0.003753867 -0.001716586 -0.001951456 -0.003754626 -0.002136741 0.001307870 -0.004087350 0.002126225 0.001324820 0.004088862 -0.002137246 0.001308033 0.004087135 0.002126452 0.001328065 -0.004087576 -0.004301619 0.002961289 -0.000000308 0.004278980 0.002995087 0.000000788 0.028910337 0.006376298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.19857069565 -1000.19859376475 -0.000023069097 -1000.19859191091 0.000001853843 -1000.19859435870 -0.000002447789 -1000.19859446036 -0.000000101661 -1000.19859447791 -0.000000017553 -1000.19859448368 -0.000000005767 -1000.19859448415 -0.000000000477 -1000.19859448418 -0.000000000032 -1000.19859448417 0.000000000015 -1000.19859448 10 9.948270400059e+02 -6.429523794741e+03 2.380232633294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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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0.17356 0.08743 1.17442 0.81413 0.75503 0.52722 0.86201 0.80762 0.93301 0.10041 0.17172 0.08746 1.17442 0.81413 0.75503 0.52722 0.86333 0.80631 0.93300 0.09858 0.17367 0.08736 1.17442 0.81413 0.75503 0.52723 0.86201 0.80764 0.93300 0.10035 0.17193 0.08732 1.17442 0.81416 0.75441 0.54212 0.87786 0.81534 0.90916 0.17347 0.21340 -0.03024 1.17442 0.81416 0.75441 0.54213 0.87640 0.81680 0.90916 0.17430 0.21256 -0.03024 0.51556 0.21482 0.51555 0.21485 0.51678 0.23691 0.51677 0.23692 0.51616 0.25761 0.51616 0.25761 0.51622 0.25712 0.51622 0.25710 0.51548 0.24699 0.51548 0.24697 0.51548 0.24704 0.51548 0.24704 0.51576 0.25612 0.51576 0.25612 0.51576 0.25612 0.51576 0.25612 0.51566 0.25533 0.51566 0.25534 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 C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.402041 -0.001736 -0.001821 0.137893 0.137844 -0.117030 -0.321935 -0.321787 -0.422658 -0.422643 0.298292 0.298235 -0.284743 -0.284785 -0.241708 -0.241729 -0.362426 -0.362400 -0.362353 -0.362315 -0.233043 -0.233043 -0.233049 -0.233055 -0.244104 -0.244103 0.269624 0.269603 0.246312 0.246303 0.226231 0.226226 0.226664 0.226675 0.237525 0.237546 0.237475 0.237478 0.228127 0.228127 0.228122 0.228120 0.229003 0.229001 0.00000 -1.75467337e-03 4.25191238e-01 5.46792402e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0045 1.0807 0.0001 1.0807 -132.6452 -139.3423 -145.6028 0.0278 0.0060 -0.0018 6.5516 -0.1456 -6.4060 0.0278 0.0060 -0.0018 -0.4344 -76.2085 0.0581 0.5915 33.6761 0.0209 -0.2044 46.8071 -0.0035 0.0013 -4947.3977 -5888.2021 -619.4054 -0.9279 -0.2430 4.9888 -0.2138 -0.2810 -0.2241 -1570.1839 -999.5925 -1156.0888 -0.0337 -0.2225 0.6751 0 -1000.1985945 5.138E-9 8.701E-5 4.8709317,-0.1082315,-4.7627002,0.0206921,0.0044461,-0.0013298 C01 [X(C26H18)] -0.0017547 0.4251912 0.0000547 @ -0.000003858 0.000179901 -0.000000147 0.000144937 -0.000050851 0.000000146 -0.000142348 -0.000053339 0.000000143 -0.000062266 0.000066423 -0.000000740 0.000064193 0.000064688 0.000000643 -0.000002988 -0.000069690 -0.000000380 -0.000275689 -0.000120763 0.000001215 0.000282883 -0.000118654 -0.000000726 -0.000165916 -0.000141541 0.000000372 0.000168419 -0.000140161 -0.000000590 0.000230494 0.000064890 -0.000005656 -0.000230228 0.000068006 0.000005597 -0.000025322 0.000287667 0.000000435 0.000022572 0.000286058 -0.000000511 0.000134440 -0.000187601 0.000000000 -0.000130638 -0.000186026 -0.000000079 -0.000006342 -0.000131643 -0.000102763 0.000003201 -0.000126764 0.000102307 -0.000002482 -0.000126308 0.000101841 -0.000000669 -0.000121330 -0.000101317 -0.000062822 0.000065647 -0.000003951 0.000061426 0.000066865 0.000004659 -0.000062884 0.000065015 0.000003974 0.000061242 0.000066230 -0.000004605 -0.000041746 0.000034147 -0.000000076 0.000042134 0.000034006 0.000000179 0.000054247 0.000018965 -0.000000048 -0.000052865 0.000009359 0.000000008 0.000066693 0.000078571 0.000000020 -0.000065397 0.000077927 -0.000000010 -0.000010415 -0.000100385 0.000000034 0.000011952 -0.000099030 -0.000000098 -0.000072855 0.000083358 -0.000000192 0.000073426 0.000084720 0.000000205 -0.000010039 0.000025946 0.000049078 0.000009362 0.000026323 -0.000049324 -0.000009812 0.000027510 -0.000048793 0.000009158 0.000027926 0.000049084 0.000000160 0.000002607 0.000018933 -0.000001115 0.000003465 -0.000018964 -0.000000131 0.000002277 -0.000018874 -0.000000770 0.000003162 0.000018974 0.000016978 -0.000024600 0.000000055 -0.000018320 -0.000022973 -0.000000056 312.2781999999998 AuxInfo=1/0/N:25,26,21,23,22,24,15,16,13,14,17,19,18,20,9,10,7,8,11,12,4,5,2,3,6,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9s13;s10s14;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000238872 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C26H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2781999999998 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,15,16,13,14,17,19,18,20,9,10,7,8,11,12,4,5,2,3,6,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9s13;s10s14;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25278.inp" -scrdir="/scratch/" chk=000238872-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 000238872 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000302 0.000087 0.006227 0.002158 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.543357e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2054.2655579116 296 696 296 87 87 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 44 44 44 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 0 312.2781999999998 AuxInfo=1/0/N:25,26,21,23,22,24,15,16,13,14,17,19,18,20,9,10,7,8,11,12,4,5,2,3,6,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9s13;s10s14;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499754 0.000000 1.499733 2.387550 0.000000 2.383460 1.434047 2.360499 0.000000 2.383457 2.360521 1.434033 1.472445 0.000000 1.377875 2.578720 2.578600 3.718417 3.718367 0.000000 2.661893 1.412929 3.785095 2.456574 3.693138 3.281076 0.000000 2.661882 3.785092 1.412920 3.693090 2.456513 3.280908 5.164530 0.000000 3.726558 2.478200 3.739597 1.408463 2.611667 5.000429 2.857832 5.013222 0.000000 3.726569 3.739631 2.478212 2.611678 1.408478 5.000362 5.013289 2.857770 3.285043 0.000000 2.541630 3.118094 3.964785 4.506628 4.899813 1.506470 3.148800 4.784082 5.568150 6.265444 0.000000 2.541487 3.964765 3.117626 4.899602 4.506211 1.506472 4.784226 3.148173 6.265264 5.567639 2.512362 0.000000 3.898238 2.441844 4.758020 2.807530 4.262246 4.676392 1.416792 6.170860 2.454318 5.382252 4.531936 6.171226 0.000000 3.898246 4.758039 2.441871 4.262222 2.807502 4.676240 6.170888 1.416794 5.382206 2.454265 6.171127 4.531283 6.984640 0.000000 4.314244 2.837473 4.745768 2.431009 3.851548 5.382726 2.465529 6.114004 1.414900 4.681121 5.570492 6.801053 1.415986 6.658770 0.000000 4.314301 4.745841 2.837546 3.851584 2.431053 5.382652 6.114097 2.465531 4.681134 1.414907 6.801134 5.569917 6.658835 1.415969 6.061109 0.000000 3.438613 3.803273 4.821948 5.171443 5.671195 2.541799 3.579459 5.640764 6.107181 7.027569 1.419530 3.356214 4.826744 7.000083 5.955548 7.600929 0.000000 3.438337 4.821780 3.802533 5.670715 5.170677 2.541788 5.640859 3.578501 7.027111 6.106233 3.356288 1.419530 7.000094 4.825651 7.600656 5.954495 4.418497 0.000000 3.439176 3.804218 4.822527 5.172445 5.672028 2.541799 3.580465 5.641165 6.108298 7.028416 1.419530 3.355475 4.827832 7.000586 5.956700 7.601628 2.443166 3.680552 0.000000 3.439141 4.822595 3.803905 5.671951 5.172179 2.541811 5.641347 3.579938 7.028366 6.107929 3.355395 1.419527 7.000747 4.827252 7.601651 5.956233 3.680347 2.443164 4.416605 0.000000 4.730887 4.875133 6.168035 6.271345 6.937943 3.841343 4.300160 7.026786 7.040547 8.319500 2.460823 4.591737 5.354068 8.392539 6.640562 8.963450 1.412973 5.476378 2.822653 4.899463 0.000000 4.730670 6.167893 4.874458 6.937477 6.270591 3.841333 7.026890 4.299221 8.319037 7.039556 4.591715 2.460824 8.392557 5.352888 8.963176 6.639415 5.476243 1.412971 4.899559 2.822655 6.461794 0.000000 4.731291 4.875857 6.168483 6.272158 6.938615 3.841342 4.300980 7.027108 7.041501 8.320207 2.460820 4.591203 5.355029 8.392957 6.641577 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4.355402 2.189568 4.549984 3.458353 3.133465 5.643904 1.091339 5.924268 3.948827 4.605887 2.509491 6.795629 2.170666 6.917933 3.445660 5.452261 2.805888 5.452430 2.807002 6.818899 3.314605 6.819036 3.315522 7.414227 3.546748 5.936943 0.000000 4.565280 3.474140 4.266684 2.183879 2.924537 5.900247 3.953577 5.375956 1.095748 3.105139 6.590486 7.062952 3.448050 5.462259 2.182702 4.509852 7.143363 7.776536 7.144488 7.777972 8.113112 9.009869 8.114087 9.011094 8.562045 9.573119 5.044577 6.379915 0.000000 4.565276 4.266688 3.474142 2.924518 2.183879 5.900194 5.375999 3.953525 3.105106 1.095757 7.063195 6.590006 5.462279 3.448017 4.509816 2.182716 7.777116 7.142436 7.778070 7.144159 9.010469 8.112130 9.011282 8.113626 9.573535 8.561288 6.379852 5.044542 2.569560 0.000000 4.818167 3.432006 5.796247 3.903239 5.356374 5.415547 2.174170 7.205638 3.444209 6.471628 4.995547 6.921829 1.095720 8.063960 2.177927 7.754433 5.126779 7.740471 5.127806 7.740943 5.370537 9.137421 5.371496 9.137821 5.491667 9.767281 2.487231 7.774316 4.349559 6.511508 0.000000 4.818148 5.796251 3.432011 5.356348 3.903211 5.415335 7.205648 2.174152 6.471588 3.444175 6.921607 4.994811 8.063951 1.095721 7.754370 2.177918 7.740278 5.125589 7.740679 5.127088 9.137219 5.369177 9.137559 5.370576 9.767048 5.490452 7.774120 2.486992 6.511503 4.349555 9.138163 0.000000 5.408472 3.933283 5.777698 3.426927 4.773884 6.472133 3.453970 7.118508 2.179328 5.421581 6.596154 7.896344 2.179779 7.559703 1.095880 6.831605 6.914403 8.684006 6.915579 8.685036 7.492425 10.049538 7.493490 10.050421 7.769356 10.673154 4.342095 7.961928 2.513268 5.058954 2.504702 8.650247 0.000000 5.408522 5.777757 3.933353 4.773905 3.426961 6.472055 7.118588 3.453991 5.421575 2.179331 7.896418 6.595565 7.559753 2.179799 6.831590 1.095876 8.684281 6.913305 8.685001 6.915091 10.049820 7.491196 10.050437 7.492815 10.673314 7.768341 7.961852 4.342004 5.058971 2.513278 8.650291 2.504752 7.501891 0.000000 3.465781 3.887481 4.668773 5.109261 5.497927 2.746770 3.853898 5.414091 6.062564 6.778812 2.178339 3.432784 5.043019 6.707294 6.027092 7.300438 1.095927 4.703769 3.436616 3.392557 2.177744 5.666985 3.918551 4.636331 3.443043 5.644356 3.304758 5.248356 7.035341 7.529287 5.431227 7.421774 6.983058 8.352702 0.000000 3.465405 4.668491 3.886621 5.497284 5.108325 2.746740 5.414126 3.852894 6.778187 6.061436 3.432951 2.178332 6.707223 5.041843 7.300035 6.025891 4.703890 1.095929 3.392898 3.436610 5.667251 2.177750 4.636784 3.918553 5.644766 3.443046 5.248510 3.304045 7.528519 7.034214 7.421913 5.430001 8.352292 6.981805 5.167928 0.000000 3.466797 3.889162 4.669854 5.111104 5.499485 2.746775 3.855604 5.414842 6.064610 6.780400 2.178342 3.431483 5.044919 6.708238 6.029166 7.301752 3.436618 3.391531 1.095927 4.701596 3.918555 4.634583 2.177743 5.664382 3.443044 5.641922 3.306069 5.248664 7.037416 7.531071 5.433000 7.422522 6.985178 8.354052 4.342432 2.800141 0.000000 3.466856 4.670016 3.889051 5.499589 5.111073 2.746796 5.415049 3.855314 6.780536 6.064523 3.431394 2.178340 6.708458 5.044617 7.301907 6.028996 3.391320 3.436617 4.701567 1.095928 4.634457 3.918558 5.664374 2.177741 5.641884 3.443043 5.248681 3.305770 7.531196 7.037373 7.422805 5.432562 8.354225 6.984999 2.799788 4.342424 5.165795 0.000000 5.543284 5.623820 6.929515 6.960534 7.652285 4.715631 4.995861 7.772616 7.652704 9.006436 3.449955 5.399604 5.916935 9.108241 7.189631 9.659253 2.175374 6.374875 3.918511 5.477148 1.095873 7.273720 3.438984 6.501086 2.180497 7.333974 4.059150 7.565434 8.705427 9.665631 5.840062 9.840702 7.975678 10.729069 2.502830 6.662504 5.014410 5.047539 0.000000 5.543023 6.929312 5.623058 7.651700 6.959634 4.715621 7.772697 4.994840 9.005836 7.651506 5.399622 3.449959 9.108216 5.915578 9.658882 7.188254 6.374789 2.175377 5.477304 3.918513 7.273786 1.095873 6.501372 3.438991 7.334214 2.180499 7.565605 4.058255 9.664856 8.704216 9.840889 5.838505 10.728681 7.974176 6.662279 2.502846 5.047719 5.014414 8.128218 0.000000 5.543898 5.624939 6.930225 6.961841 7.653373 4.715630 4.997120 7.773133 7.654268 9.007600 3.449951 5.398794 5.918486 9.108928 7.191302 9.660226 3.918506 5.477517 2.175372 6.372457 3.438982 6.500691 1.095872 7.271003 2.180497 7.332145 4.060159 7.565654 8.707047 9.666982 5.841635 9.841265 7.977461 10.730100 5.014405 5.049660 2.502826 6.659423 4.347826 6.865755 0.000000 5.543899 6.930311 5.624682 7.653311 6.961591 4.715643 7.773326 4.996635 9.007560 7.653878 5.398648 3.449954 9.109108 5.917857 9.660266 7.190773 5.477180 3.918508 6.372389 2.175376 6.500444 3.438990 7.270969 1.095873 7.332043 2.180499 7.565724 4.059589 9.666889 8.706696 9.841552 5.840796 10.730153 7.976884 5.049160 5.014409 6.659414 2.502831 6.865404 4.347831 8.124753 0.000000 6.342223 6.325343 7.829973 7.731693 8.538983 5.449613 5.486397 8.727665 8.344037 9.946250 3.943907 6.161978 6.315438 10.109057 7.713062 10.656522 3.444761 6.686939 3.444763 6.685232 2.182138 7.624428 2.182138 7.622953 1.095730 8.056168 4.395182 8.501851 9.439716 10.584443 6.038860 10.862152 8.435076 11.750474 4.348686 6.626738 4.348685 6.623651 2.515204 8.221949 2.515202 8.219516 0.000000 6.342088 7.829904 6.324804 8.538626 7.731068 5.449607 8.727801 5.485589 9.945890 8.343159 6.161873 3.943904 10.109127 6.314332 10.656329 7.711991 6.686665 3.444758 6.685232 3.444760 7.624276 2.182139 7.623034 2.182139 8.056187 1.095730 8.501976 4.394350 10.583954 9.438845 10.862392 6.037491 11.750278 8.433893 6.626309 4.348691 6.623701 4.348684 8.221701 2.515204 8.219648 2.515201 8.921858 0.000000 C26H18 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 0 312.2781999999998 AuxInfo=1/0/N:25,26,21,23,22,24,15,16,13,14,17,19,18,20,9,10,7,8,11,12,4,5,2,3,6,1/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:44C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s3;s4;s5;s6;s6;s7;s8;s9s13;s10s14;s11;s12;s11;s12;s17;s18;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2419191 0.2104687 0.1224409 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= 18528 NPrTT= 95866 LenC2= 16272 LenP2D= 51294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.46D-05 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 288 288 288 289 289 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.894860862486 -1000.00488848599 -0.110027623500 -1000.13299501838 -0.128106532397 -1000.10033874858 0.032656269803 -1000.19503917300 -0.094700424420 -1000.19815195663 -0.003112783627 -1000.19864840820 -0.000496451571 -1000.19880923427 -0.000160826073 -1000.19881554213 -0.000006307857 -1000.19856761509 0.000247927042 -1000.19859318529 -0.000025570207 -1000.19858868553 0.000004499761 -1000.19859389948 -0.000005213946 -1000.19859406444 -0.000000164967 -1000.19859406624 -0.000000001791 -1000.19859406689 -0.000000000656 -1000.19859406698 -0.000000000094 -1000.19859406696 0.000000000020 -1000.19859407 18 9.948270439079e+02 -6.429523874974e+03 2.380232679088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652444 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= 770000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 8.66D+02 2.03D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.00D+02 2.35D+00. 132 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.28D+00 1.20D-01. 132 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.09D-03 2.36D-03. 106 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 2.78D-07 5.98D-05. 19 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 2.55D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 9.39D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 656 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.115 0.004 356.297 -0.002 0.031 178.238 634.681 0.012 691.834 0.012 0.075 379.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9551.900S 2018-01-11T01:57:40.000+01:00 -9.92624 -9.92252 -9.92250 -9.92247 -9.91099 -9.91098 -9.91092 -9.91092 -9.91026 -9.91026 -9.90964 -9.90963 -9.90963 -9.90962 -9.90866 -9.90865 -9.90654 -9.90637 -9.90340 -9.90339 -9.90217 -9.90217 -9.90060 -9.90059 -9.89949 -9.89948 -0.80948 -0.78954 -0.77753 -0.76185 -0.73790 -0.71360 -0.68606 -0.67906 -0.67905 -0.67710 -0.66674 -0.64225 -0.64170 -0.58881 -0.56498 -0.55303 -0.54633 -0.54430 -0.53270 -0.52394 -0.51149 -0.49620 -0.46999 -0.46545 -0.44197 -0.43959 -0.42812 -0.41300 -0.41288 -0.40411 -0.39928 -0.39489 -0.39093 -0.38292 -0.37835 -0.37478 -0.37288 -0.37058 -0.36364 -0.35740 -0.35480 -0.33534 -0.32284 -0.31974 -0.31373 -0.31101 -0.31018 -0.30863 -0.30279 -0.30067 -0.28680 -0.27908 -0.27384 -0.24804 -0.23242 -0.23213 -0.22984 -0.22015 -0.21668 -0.19725 -0.19099 -0.08432 -0.05576 -0.05188 -0.04526 -0.03682 -0.03150 -0.02454 0.00640 0.02810 0.07859 0.08349 0.08902 0.10253 0.10418 0.10768 0.11889 0.12265 0.12428 0.12764 0.12789 0.12955 0.13237 0.13447 0.13460 0.14047 0.14357 0.14899 0.15215 0.17096 0.17563 0.17628 0.17798 0.19050 0.19132 0.19744 0.20046 0.21351 0.21608 0.21758 0.22217 0.22364 0.22871 0.24505 0.24870 0.24974 0.25807 0.26469 0.26597 0.27068 0.27885 0.28215 0.28701 0.28915 0.28932 0.29101 0.29935 0.29951 0.30994 0.31087 0.31635 0.32818 0.32964 0.33007 0.34106 0.34317 0.34529 0.35429 0.35508 0.35603 0.35937 0.36052 0.36891 0.36901 0.37446 0.38092 0.38348 0.38874 0.38967 0.39161 0.39257 0.39921 0.40369 0.40806 0.40892 0.41104 0.41741 0.41888 0.43080 0.43272 0.43664 0.43821 0.44921 0.45444 0.46182 0.46730 0.46794 0.47042 0.47231 0.49548 0.49886 0.50898 0.51733 0.51748 0.52181 0.53652 0.54142 0.55643 0.56374 0.57771 0.57910 0.59300 0.59663 0.60001 0.60208 0.60756 0.61106 0.61923 0.61960 0.63275 0.63547 0.63670 0.63673 0.65224 0.65612 0.67759 0.68209 0.69062 0.69901 0.70096 0.72650 0.72959 0.75259 0.76414 0.76895 0.77491 0.81393 0.82863 0.85269 0.87783 0.90290 0.91220 0.91555 0.92082 0.92650 0.93014 0.93426 0.93483 0.97015 0.97609 0.98605 0.99922 1.01958 1.02404 1.03315 1.03686 1.04617 1.07936 1.09147 1.11176 1.12573 1.14324 1.15767 1.16668 1.17279 1.18426 1.18721 1.18787 1.19853 1.22642 1.24277 1.27980 1.28144 1.30267 1.30571 1.31350 1.33049 1.34292 1.34638 1.41579 1.47077 1.49397 1.52371 1.54873 22.26268 22.41173 22.41741 22.46654 22.52245 22.54514 22.54805 22.55233 22.58082 22.59042 22.60389 22.61878 22.64183 22.64571 22.66082 22.68399 22.68605 22.68680 22.73494 22.73616 22.75319 22.76183 22.79653 22.79914 22.81191 22.83162 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 C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.402041 -0.001746 -0.001813 0.137894 0.137844 -0.117029 -0.321949 -0.321773 -0.422655 -0.422647 0.298273 0.298256 -0.284740 -0.284788 -0.241706 -0.241731 -0.362422 -0.362405 -0.362348 -0.362320 -0.233041 -0.233045 -0.233048 -0.233057 -0.244103 -0.244104 0.269628 0.269599 0.246313 0.246302 0.226231 0.226226 0.226664 0.226673 0.237527 0.237544 0.237477 0.237476 0.228126 0.228127 0.228122 0.228121 0.229003 0.229001 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 C C C C C C C C C C C C C C C C C C C C C C C C C C 0.402041 -0.001746 -0.001813 0.137894 0.137844 -0.117029 -0.052321 -0.052174 -0.176342 -0.176345 0.298273 0.298256 -0.058509 -0.058562 -0.015042 -0.015058 -0.124895 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