Gaussian 09 GINC-KIMIK2158 CBGUSER 000113200 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,5,6,9,11,10,12,13,15,14,16,19,20,7,8,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s1s13s15;s2s14s16;s1s3;s2s4;s19;s20;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30988.inp" -scrdir="/scratch/" chk=000113200.chk nprocshared=12 mem=21GB #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 000113200 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 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 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 20 21 21 21 22 22 22 17 19 18 20 19 20 6 7 23 24 8 25 26 9 11 10 12 13 27 14 28 15 29 16 30 17 31 18 32 17 33 18 34 21 22 35 36 37 38 39 40 1.361 1.4047 1.3609 1.4047 1.2239 1.2239 1.5417 1.4911 1.0986 1.0988 1.5093 1.0984 1.0985 1.3947 1.3949 1.3858 1.3859 1.3948 1.0869 1.3948 1.0862 1.3949 1.0868 1.3949 1.0862 1.395 1.0867 1.3949 1.0866 1.395 1.0866 1.395 1.0866 1.4998 1.5 1.0927 1.0937 1.0927 1.0928 1.0937 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 17 18 6 6 6 7 7 23 5 5 5 8 8 25 5 5 9 6 6 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 1 1 13 2 2 14 1 1 3 2 2 4 19 19 19 35 35 36 20 20 20 38 38 39 1 2 5 5 5 5 5 5 6 6 6 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 21 21 21 22 22 22 22 22 22 19 20 7 23 24 23 24 24 8 25 26 25 26 26 9 11 11 10 12 12 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 17 33 33 18 34 34 13 15 15 14 16 16 3 21 21 4 22 22 35 36 37 36 37 37 38 39 40 39 40 40 114.1242 114.1236 114.06 109.5131 109.5263 109.3655 109.2659 104.6903 113.1894 109.8179 109.8331 109.3585 109.2572 105.0646 120.001 120.0023 119.9967 119.3426 119.3527 121.3047 120.0093 120.6973 119.2933 119.3453 121.1735 119.481 120.0104 120.6989 119.2906 119.3541 121.1613 119.4845 119.9955 119.6328 120.3717 120.0115 119.6184 120.3702 119.9902 119.6312 120.3786 119.9917 119.6317 120.3766 119.9762 120.0259 119.9979 119.9881 120.0191 119.9927 125.7467 110.0333 124.2199 125.7487 110.0347 124.2165 109.7326 109.3794 109.7291 108.6342 110.6639 108.6724 109.7299 109.3793 109.7238 108.6381 110.6706 108.6698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 20 20 18 18 7 7 7 23 23 23 24 24 24 6 6 23 23 24 24 5 5 25 25 26 26 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 19 19 19 19 19 19 20 20 20 20 20 20 17 17 19 19 18 18 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 13 15 3 21 14 16 4 22 8 25 26 8 25 26 8 25 26 9 11 9 11 9 11 10 12 10 12 10 12 13 27 13 27 15 29 15 29 14 28 14 28 16 30 16 30 17 31 17 31 18 32 18 32 17 33 17 33 18 34 18 34 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 14 35 36 37 35 36 37 38 39 40 38 39 40 90.0021 -90.0148 -0.1191 179.9994 89.9964 -90.0194 -0.1149 -179.9986 -179.0893 58.384 -56.6824 57.9889 -64.5378 -179.6042 -56.2875 -178.8142 66.1194 -90.0129 90.0013 32.9892 -146.9966 147.0433 -32.9425 -90.0093 89.9969 32.7725 -147.2213 147.2637 -32.7301 -179.9857 0.1337 0.0001 -179.8805 179.9953 -0.1368 0.0095 179.8774 -179.9937 0.1361 0.0 -179.8702 179.9937 -0.131 0.0 179.8753 -0.0096 179.9903 179.8727 -0.1274 0.0001 179.9911 179.8725 -0.1365 -0.0095 -179.9975 -179.8793 0.1328 0.0 -179.9918 -179.8775 0.1308 179.9927 0.0096 -0.0072 -179.9903 179.984 -0.0002 -0.0069 -179.9911 -179.9831 0.0 0.0047 179.9879 -179.9841 0.0001 0.0076 179.9918 -60.576 -179.6551 61.2212 119.5403 0.4612 -118.6624 -60.5744 -179.6567 61.226 119.5397 0.4574 -118.6599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 10755 LenP2D= 33952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.34D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00642 0.00766 0.00768 0.00884 0.00967 0.01585 0.01621 0.01628 0.01630 0.02085 0.02140 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02175 0.02181 0.02181 0.02206 0.02207 0.02209 0.02222 0.02248 0.02359 0.04107 0.04181 0.04287 0.05167 0.05467 0.06931 0.07382 0.07411 0.07501 0.08447 0.09221 0.12761 0.12789 0.14365 0.15891 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16262 0.16555 0.17099 0.20969 0.21942 0.22000 0.22001 0.22184 0.22980 0.23937 0.24100 0.24769 0.24941 0.24971 0.24981 0.24983 0.25000 0.25000 0.25000 0.25669 0.28068 0.31344 0.32385 0.32610 0.33346 0.33818 0.33841 0.33858 0.33998 0.34389 0.34495 0.34497 0.34505 0.34527 0.34652 0.35081 0.35182 0.35202 0.35209 0.35211 0.35218 0.35255 0.35623 0.39997 0.42219 0.42387 0.42748 0.43766 0.44852 0.45252 0.46321 0.46463 0.46469 0.46494 0.46550 0.46959 0.47830 0.51277 0.52757 0.92086 0.93675 RFO step: Lambda=-1.70602583D-06. 1 2 3 0.00229142 0.00000238 0.00000000 0.00000188 0.00000133 0.00000133 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.71649 2.68836 2.71655 2.68835 2.35015 2.35015 2.96002 2.87273 2.09045 2.09046 2.87220 2.09052 2.09053 2.68130 2.68133 2.68143 2.68147 2.66737 2.07260 2.66723 2.07267 2.66737 2.07259 2.66723 2.07268 2.66004 2.06814 2.66005 2.06812 2.66004 2.06813 2.66006 2.06812 2.85715 2.85715 2.08556 2.07671 2.08574 2.08556 2.07671 2.08574 2.07150 2.07149 1.95461 1.89107 1.89122 1.92987 1.92988 1.86428 1.95519 1.89072 1.89086 1.93012 1.93006 1.86392 2.10865 2.10879 2.06511 2.10888 2.10892 2.06475 2.11577 2.08442 2.08297 2.11597 2.08420 2.08299 2.11578 2.08441 2.08298 2.11599 2.08417 2.08301 2.07510 2.11752 2.09056 2.07513 2.11741 2.09064 2.07508 2.11755 2.09054 2.07510 2.11743 2.09064 2.08076 2.08080 2.11952 2.08081 2.08085 2.11941 2.15386 1.90395 2.22536 2.15388 1.90395 2.22535 1.92035 1.91673 1.91999 1.91875 1.86960 1.91794 1.92036 1.91673 1.91999 1.91873 1.86960 1.91795 1.60547 -1.60492 -0.00073 -3.13879 1.60573 -1.60473 -0.00055 -3.13892 3.14099 1.00732 -1.00851 1.00777 -1.12590 3.14145 -1.00886 3.14065 1.12482 -1.55116 1.55157 0.55976 -2.62070 2.62091 -0.55955 -1.55119 1.55167 0.55985 -2.62048 2.62081 -0.55951 3.09898 -0.04891 -0.00470 3.13059 -3.09897 0.04890 0.00471 -3.13061 3.09912 -0.04893 -0.00470 3.13044 -3.09914 0.04886 0.00467 -3.13051 0.00047 3.13661 -3.13482 0.00131 0.00045 3.13658 -3.13470 0.00143 -0.00050 -3.13668 3.13483 -0.00135 -0.00040 -3.13659 3.13478 -0.00141 3.07516 0.00394 -0.06106 -3.13228 3.07519 0.00403 -0.06103 -3.13218 -3.07515 -0.00393 0.06112 3.13234 -3.07521 -0.00405 0.06107 3.13222 -1.02273 -3.13706 1.03303 2.12258 0.00825 -2.10484 -1.02274 -3.13705 1.03303 2.12224 0.00793 -2.10518 -0.00012 -0.00001 -0.00014 -0.00001 -0.00002 -0.00002 -0.00020 0.00005 0.00012 0.00012 0.00015 0.00010 0.00010 0.00009 0.00007 0.00005 0.00003 0.00007 0.00000 0.00012 -0.00002 0.00007 0.00000 0.00012 -0.00002 0.00009 0.00009 0.00008 0.00009 0.00009 0.00009 0.00008 0.00009 0.00015 0.00015 0.00000 0.00014 -0.00003 0.00000 0.00014 -0.00003 0.00009 0.00009 0.00010 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00004 0.00003 0.00002 -0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00006 -0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00006 -0.00003 0.00007 -0.00007 0.00001 0.00006 -0.00006 0.00000 0.00007 -0.00008 0.00000 0.00007 -0.00006 0.00000 0.00004 0.00007 -0.00011 0.00003 0.00006 -0.00009 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00007 0.00009 -0.00008 -0.00001 -0.00004 0.00003 0.00000 0.00009 -0.00008 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00006 -0.00009 0.00001 0.00000 0.00005 -0.00008 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00007 0.00013 -0.00011 -0.00008 -0.00002 0.00003 0.00007 0.00012 -0.00011 -0.00007 -0.00002 -0.00133 -0.00011 -0.00133 -0.00010 -0.00005 -0.00005 -0.00069 0.00023 0.00019 0.00019 0.00049 0.00016 0.00016 0.00009 0.00009 0.00002 0.00002 0.00003 0.00000 0.00011 -0.00004 0.00003 0.00000 0.00011 -0.00004 0.00027 0.00018 0.00026 0.00018 0.00027 0.00018 0.00026 0.00018 0.00012 0.00012 0.00001 0.00014 -0.00001 0.00001 0.00014 -0.00001 0.00079 0.00078 0.00072 0.00024 0.00021 -0.00032 -0.00031 -0.00059 0.00044 0.00040 0.00037 -0.00041 -0.00040 -0.00042 0.00010 0.00006 -0.00013 0.00001 -0.00003 0.00003 0.00000 0.00019 -0.00019 -0.00010 0.00029 -0.00019 0.00000 0.00020 -0.00019 -0.00010 0.00029 -0.00019 0.00039 -0.00039 -0.00001 0.00038 -0.00033 -0.00005 0.00040 -0.00039 -0.00001 0.00039 -0.00034 -0.00006 0.00031 0.00033 -0.00065 0.00030 0.00031 -0.00061 0.00007 -0.00003 -0.00004 0.00006 -0.00003 -0.00004 0.00032 -0.00066 0.00018 -0.00020 0.00053 -0.00015 0.00031 -0.00065 0.00018 -0.00020 0.00054 -0.00015 0.00004 -0.00010 0.00131 -0.00174 0.00000 -0.00009 0.00117 -0.00157 0.00056 0.00052 0.00060 0.00033 0.00029 0.00037 0.00078 0.00074 0.00082 -0.00033 0.00030 0.00024 0.00087 -0.00087 -0.00024 -0.00027 0.00022 0.00026 0.00075 -0.00076 -0.00027 0.00029 0.00070 -0.00032 0.00009 -0.00030 -0.00068 0.00032 -0.00007 0.00027 0.00068 -0.00021 0.00020 -0.00027 -0.00067 0.00021 -0.00019 0.00042 -0.00040 0.00001 -0.00081 0.00036 -0.00042 -0.00005 -0.00083 -0.00040 0.00042 -0.00002 0.00081 -0.00036 0.00043 0.00004 0.00083 -0.00061 -0.00050 0.00020 0.00031 -0.00057 -0.00052 0.00020 0.00025 0.00060 0.00050 -0.00021 -0.00032 0.00057 0.00052 -0.00021 -0.00026 0.00120 0.00167 0.00216 -0.00201 -0.00155 -0.00105 0.00104 0.00151 0.00200 -0.00185 -0.00138 -0.00089 0.00038 0.00001 0.00034 0.00002 -0.00003 -0.00003 -0.00039 -0.00012 0.00020 0.00019 0.00006 0.00017 0.00016 0.00005 0.00002 0.00000 -0.00003 0.00006 -0.00001 0.00011 -0.00004 0.00007 -0.00001 0.00011 -0.00004 -0.00004 0.00008 -0.00004 0.00009 -0.00004 0.00008 -0.00005 0.00009 0.00035 0.00034 -0.00009 0.00031 -0.00009 -0.00009 0.00031 -0.00009 -0.00015 -0.00015 0.00009 0.00003 -0.00003 -0.00001 0.00002 -0.00011 -0.00009 0.00016 0.00010 -0.00010 -0.00008 0.00003 0.00002 -0.00001 -0.00001 -0.00006 -0.00008 0.00013 -0.00003 0.00008 -0.00006 -0.00011 0.00018 -0.00007 -0.00003 0.00009 -0.00006 -0.00011 0.00019 -0.00008 0.00005 -0.00016 0.00010 0.00004 -0.00012 0.00008 0.00007 -0.00017 0.00011 0.00005 -0.00014 0.00009 0.00002 0.00004 -0.00005 -0.00001 0.00002 -0.00001 -0.00014 0.00044 -0.00030 -0.00013 0.00043 -0.00030 0.00014 -0.00016 0.00014 -0.00022 0.00032 -0.00022 0.00014 -0.00016 0.00014 -0.00022 0.00032 -0.00021 0.00012 0.00019 0.00001 -0.00003 0.00026 0.00031 0.00005 -0.00010 -0.00010 -0.00002 -0.00018 -0.00016 -0.00008 -0.00025 -0.00003 0.00004 -0.00012 0.00011 0.00000 0.00020 0.00009 0.00008 -0.00004 0.00014 0.00007 0.00021 0.00014 0.00013 0.00006 0.00057 0.00039 0.00068 0.00051 -0.00057 -0.00038 -0.00068 -0.00050 0.00041 0.00041 0.00049 0.00049 -0.00043 -0.00040 -0.00051 -0.00047 -0.00074 -0.00025 -0.00057 -0.00008 -0.00059 -0.00017 -0.00059 -0.00016 0.00075 0.00026 0.00056 0.00007 0.00063 0.00018 0.00059 0.00014 0.00088 0.00081 0.00040 0.00033 0.00077 0.00071 0.00035 0.00030 -0.00088 -0.00081 -0.00040 -0.00033 -0.00079 -0.00073 -0.00034 -0.00029 -0.00018 0.00010 0.00038 -0.00022 0.00006 0.00034 -0.00016 0.00012 0.00040 -0.00031 -0.00003 0.00025 -0.00095 -0.00009 -0.00099 -0.00009 -0.00007 -0.00008 -0.00109 0.00012 0.00039 0.00037 0.00056 0.00033 0.00031 0.00014 0.00011 0.00002 -0.00001 0.00010 -0.00001 0.00022 -0.00008 0.00010 -0.00001 0.00022 -0.00008 0.00024 0.00026 0.00022 0.00028 0.00023 0.00026 0.00021 0.00028 0.00047 0.00046 -0.00007 0.00045 -0.00009 -0.00008 0.00045 -0.00009 0.00064 0.00063 0.00081 0.00027 0.00018 -0.00033 -0.00029 -0.00069 0.00035 0.00056 0.00046 -0.00051 -0.00047 -0.00039 0.00011 0.00005 -0.00014 -0.00005 -0.00011 0.00017 -0.00002 0.00028 -0.00025 -0.00020 0.00047 -0.00027 -0.00003 0.00029 -0.00025 -0.00021 0.00048 -0.00027 0.00044 -0.00054 0.00010 0.00042 -0.00045 0.00003 0.00046 -0.00056 0.00010 0.00044 -0.00047 0.00003 0.00034 0.00037 -0.00071 0.00029 0.00033 -0.00062 -0.00006 0.00041 -0.00034 -0.00007 0.00041 -0.00034 0.00047 -0.00081 0.00032 -0.00042 0.00085 -0.00037 0.00046 -0.00082 0.00032 -0.00041 0.00086 -0.00036 0.00017 0.00009 0.00131 -0.00177 0.00026 0.00023 0.00122 -0.00167 0.00047 0.00050 0.00042 0.00017 0.00021 0.00012 0.00075 0.00078 0.00070 -0.00022 0.00029 0.00045 0.00096 -0.00079 -0.00028 -0.00013 0.00029 0.00047 0.00088 -0.00063 -0.00021 0.00086 0.00109 0.00036 0.00059 -0.00087 -0.00107 -0.00037 -0.00056 0.00068 0.00109 0.00028 0.00069 -0.00070 -0.00106 -0.00030 -0.00066 -0.00033 -0.00066 -0.00056 -0.00089 -0.00023 -0.00058 -0.00064 -0.00099 0.00035 0.00068 0.00054 0.00088 0.00027 0.00061 0.00063 0.00097 0.00027 0.00030 0.00060 0.00063 0.00020 0.00019 0.00055 0.00054 -0.00028 -0.00031 -0.00061 -0.00065 -0.00022 -0.00021 -0.00055 -0.00055 0.00102 0.00177 0.00254 -0.00223 -0.00148 -0.00071 0.00088 0.00163 0.00240 -0.00216 -0.00141 -0.00064 2.71554 2.68827 2.71556 2.68826 2.35007 2.35007 2.95893 2.87285 2.09083 2.09084 2.87275 2.09085 2.09085 2.68144 2.68144 2.68145 2.68146 2.66747 2.07259 2.66745 2.07259 2.66747 2.07258 2.66744 2.07260 2.66027 2.06840 2.66027 2.06840 2.66027 2.06840 2.66027 2.06839 2.85761 2.85762 2.08548 2.07716 2.08565 2.08549 2.07716 2.08565 2.07214 2.07213 1.95541 1.89135 1.89140 1.92954 1.92959 1.86359 1.95554 1.89128 1.89133 1.92961 1.92959 1.86353 2.10876 2.10884 2.06496 2.10883 2.10882 2.06492 2.11575 2.08470 2.08272 2.11577 2.08468 2.08273 2.11574 2.08470 2.08272 2.11577 2.08466 2.08274 2.07554 2.11698 2.09065 2.07555 2.11696 2.09066 2.07555 2.11699 2.09064 2.07555 2.11696 2.09067 2.08109 2.08117 2.11881 2.08110 2.08118 2.11880 2.15380 1.90436 2.22502 2.15381 1.90436 2.22502 1.92081 1.91592 1.92031 1.91833 1.87046 1.91758 1.92081 1.91592 1.92031 1.91832 1.87046 1.91759 1.60564 -1.60483 0.00058 -3.14057 1.60598 -1.60450 0.00067 -3.14059 3.14145 1.00782 -1.00809 1.00794 -1.12570 3.14158 -1.00811 3.14143 1.12552 -1.55138 1.55186 0.56021 -2.61974 2.62012 -0.55983 -1.55132 1.55196 0.56032 -2.61960 2.62019 -0.55972 3.09984 -0.04782 -0.00434 3.13118 -3.09984 0.04783 0.00434 -3.13118 3.09980 -0.04784 -0.00442 3.13113 -3.09985 0.04780 0.00437 -3.13117 0.00015 3.13595 -3.13538 0.00042 0.00022 3.13599 -3.13533 0.00044 -0.00015 -3.13600 3.13538 -0.00047 -0.00013 -3.13598 3.13541 -0.00044 3.07543 0.00425 -0.06046 -3.13165 3.07539 0.00422 -0.06048 -3.13164 -3.07543 -0.00425 0.06051 3.13169 -3.07543 -0.00427 0.06051 3.13168 -1.02171 -3.13529 1.03557 2.12035 0.00677 -2.10555 -1.02186 -3.13542 1.03542 2.12008 0.00652 -2.10582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000057 0.009911 0.002291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.665964e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 20 21 21 21 22 22 22 17 19 18 20 19 20 6 7 23 24 8 25 26 9 11 10 12 13 27 14 28 15 29 16 30 17 31 18 32 17 33 18 34 21 22 35 36 37 38 39 40 1.4375 1.4226 1.4375 1.4226 1.2436 1.2436 1.5664 1.5202 1.1062 1.1062 1.5199 1.1063 1.1063 1.4189 1.4189 1.419 1.419 1.4115 1.0968 1.4114 1.0968 1.4115 1.0968 1.4114 1.0968 1.4076 1.0944 1.4076 1.0944 1.4076 1.0944 1.4076 1.0944 1.5119 1.5119 1.1036 1.0989 1.1037 1.1036 1.0989 1.1037 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 17 18 6 6 6 7 7 23 5 5 5 8 8 25 5 5 9 6 6 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 1 1 13 2 2 14 1 1 3 2 2 4 19 19 19 35 35 36 20 20 20 38 38 39 1 2 5 5 5 5 5 5 6 6 6 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 21 21 21 22 22 22 22 22 22 19 20 7 23 24 23 24 24 8 25 26 25 26 26 9 11 11 10 12 12 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 17 33 33 18 34 34 13 15 15 14 16 16 3 21 21 4 22 22 35 36 37 36 37 37 38 39 40 39 40 40 118.6885 118.6879 111.9907 108.3506 108.3589 110.5735 110.5742 106.8154 112.0244 108.33 108.3385 110.5879 110.5841 106.7946 120.8168 120.825 118.3219 120.8299 120.8325 118.3016 121.2248 119.4286 119.3456 121.2363 119.416 119.3467 121.2251 119.4281 119.3458 121.2372 119.4143 119.3475 118.8943 121.325 119.78 118.896 121.3186 119.7847 118.8934 121.3269 119.7789 118.8946 121.3199 119.7847 119.2185 119.2209 121.4395 119.2215 119.2238 121.4333 123.4073 109.0884 127.5039 123.4081 109.0883 127.5033 110.0278 109.8207 110.0075 109.9361 107.1204 109.89 110.0284 109.8208 110.0075 109.9351 107.1202 109.8906 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 17 17 20 20 18 18 7 7 7 23 23 23 24 24 24 6 6 23 23 24 24 5 5 25 25 26 26 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 19 19 19 19 19 19 20 20 20 20 20 17 17 19 19 18 18 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 13 15 3 21 14 16 4 22 8 25 26 8 25 26 8 25 26 9 11 9 11 9 11 10 12 10 12 10 12 13 27 13 27 15 29 15 29 14 28 14 28 16 30 16 30 17 31 17 31 18 32 18 32 17 33 17 33 18 34 18 34 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 14 35 36 37 35 36 37 38 39 40 38 39 91.9868 -91.9551 -0.042 -179.8397 92.0013 -91.9443 -0.0315 -179.847 179.9652 57.715 -57.7834 57.7407 -64.5095 179.9921 -57.8037 179.9461 64.4477 -88.8749 88.8983 32.072 -150.1549 150.1672 -32.0597 -88.8767 88.9039 32.0769 -150.1425 150.1616 -32.0578 177.5586 -2.8025 -0.2691 179.3698 -177.5578 2.8015 0.2697 -179.371 177.5664 -2.8033 -0.2691 179.3611 -177.5677 2.7997 0.2678 -179.3648 0.0272 179.7145 -179.612 0.0753 0.0257 179.7126 -179.6048 0.0821 -0.0284 -179.7184 179.6126 -0.0774 -0.023 -179.7136 179.6098 -0.0807 176.1936 0.2259 -3.4986 -179.4663 176.1952 0.231 -3.4966 -179.4609 -176.1929 -0.2253 3.5021 179.4697 -176.1965 -0.2323 3.4989 179.4631 -58.5983 -179.74 59.1885 121.6147 0.4729 -120.5986 -58.5988 -179.7398 59.188 121.5953 0.4543 -DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 0 280.19019999999983 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6.799414 11.129591 6.021567 11.325256 6.373730 12.530729 4.614373 12.706186 5.068721 13.241267 4.015658 15.353787 2.155478 16.833746 1.103726 8.586834 8.771172 8.688799 8.869992 10.662654 6.679690 11.023613 7.238531 13.147463 4.235819 13.441328 5.070054 17.185140 17.418741 17.089200 1.775776 1.803120 0.000000 1.2790158 0.0668238 0.0666529 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= 234 234 234 234 235 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 10570 LenP2D= 33370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.15D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 231 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.833781300116 -995.717442481732 0.116338818384 -996.114126651075 -0.396684169343 -996.134647414591 -0.020520763517 -996.312430016271 -0.177782601680 -996.325333709533 -0.012903693262 -996.325887834447 -0.000554124914 -996.326038446273 -0.000150611826 -996.326051339791 -0.000012893518 -996.325896365992 0.000154973799 -996.325894985839 0.000001380153 -996.325897030107 -0.000002044269 -996.325897061594 -0.000000031487 -996.325897095996 -0.000000034402 -996.325897097554 -0.000000001558 -996.325897097594 -0.000000000040 -996.325897097633 -0.000000000039 -996.325897098 17 9.929278896605e+02 -5.484169132044e+03 1.915382334944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796870. IVT= 219846 IEndB= 219846 NGot= 2818572288 MDV= 2277262587 LenX= 2277262587 LenY= 2277196610 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25646875e-02 -1.77246620e-03 -5.27007719e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 0.039722318 0.000144813 0.000420877 -0.039810251 -0.000739174 0.000400450 -0.024128063 0.021484111 -0.000020601 0.024494164 -0.021132209 -0.000109301 -0.010886006 -0.007406030 0.000135632 0.001592554 0.006270124 0.000218121 -0.013918190 0.000386688 -0.000109065 0.036689745 0.001087302 -0.000377156 0.005134705 0.000165848 -0.006436990 -0.010890138 -0.000294167 -0.010553946 0.004900242 0.000137187 0.006333916 -0.010679630 -0.000276497 0.010670225 0.003977318 -0.000266759 -0.011544567 -0.004893304 0.000227984 -0.012915226 0.003754015 -0.000397138 0.011577713 -0.004643100 0.000253078 0.012848600 -0.044986162 -0.006851538 -0.000501194 0.045077826 0.007550355 -0.000304373 0.034227025 -0.006818638 0.000017977 -0.034448752 0.006316182 0.000053316 0.001894923 0.003944697 0.000298973 -0.001739263 -0.003970959 0.000313216 -0.003801059 -0.000217067 -0.005775156 -0.003921961 -0.000122206 0.005653002 0.003694912 0.000423937 -0.005678117 0.003833551 0.000301664 0.005591453 -0.004197483 -0.000516030 -0.004660449 0.004354480 0.000604093 -0.004640739 -0.004284308 -0.000572228 0.004619394 0.004403753 0.000614711 0.004584905 0.005438577 0.000110561 -0.004094900 -0.005652371 -0.000195706 -0.004103040 0.005417086 0.000069788 0.004235868 -0.005576544 -0.000183956 0.004176503 0.004068194 -0.006966585 0.002641037 0.000920534 0.004105513 -0.000019698 0.004098024 -0.006863608 -0.002786515 -0.004169596 0.006888943 0.002653315 -0.000851269 -0.004136525 -0.000029399 -0.004216494 0.006839441 -0.002784064 0.045077826 0.011467858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.349029740532 -996.349114420759 -0.000084680227 -996.348829269132 0.000285151627 -996.348826255810 0.000003013322 -996.348830295076 -0.000004039266 -996.348830283799 0.000000011277 -996.348830412293 -0.000000128494 -996.348830415233 -0.000000002940 -996.348830416183 -0.000000000950 -996.348830416271 -0.000000000088 -996.348830416284 -0.000000000013 -996.348830416 11 9.914742359459e+02 -5.415499853923e+03 1.881990760188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796870. IVT= 219846 IEndB= 219846 NGot= 2818572288 MDV= 2277262587 LenX= 2277262587 LenY= 2277196610 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -18.811205 -18.811204 -18.768152 -18.768146 -10.038450 -10.038446 -9.969057 -9.969056 -9.920626 -9.920616 -9.915707 -9.915696 -9.915685 -9.915673 -9.913457 -9.913446 -9.913436 -9.913425 -9.913354 -9.913350 -9.906526 -9.906452 -1.013200 -1.013191 -0.942723 -0.942713 -0.790671 -0.786351 -0.733167 -0.710997 -0.695633 -0.686348 -0.686129 -0.678336 -0.644053 -0.596169 -0.564444 -0.564431 -0.562254 -0.542821 -0.514379 -0.513282 -0.450517 -0.445511 -0.445485 -0.439642 -0.435182 -0.428391 -0.415391 -0.414151 -0.414110 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0.447949 0.448316 0.469237 0.486489 0.492626 0.509255 0.518641 0.528852 0.531198 0.547300 0.564792 0.575605 0.600995 0.609491 0.620487 0.631483 0.638077 0.641579 0.647513 0.654221 0.658234 0.670912 0.674326 0.695626 0.700547 0.711504 0.715716 0.729713 0.747400 0.751329 0.771727 0.778245 0.828084 0.835357 0.857866 0.860410 0.877882 0.880158 0.909857 0.910255 0.927867 0.928092 0.938913 0.942449 0.964644 0.981778 0.985254 0.990644 1.004500 1.023559 1.040731 1.041262 1.046175 1.052120 1.054473 1.089494 1.093589 1.096046 1.109208 1.166626 1.170751 1.186902 1.188605 1.264960 1.277058 1.286273 1.309056 1.344959 1.376979 1.410122 1.452774 1.494730 1.631745 1.633837 1.739836 1.744096 22.281892 22.344741 22.355593 22.355599 22.501611 22.520907 22.569599 22.571933 22.602544 22.602693 22.604182 22.632368 22.674616 22.687350 22.691378 22.697567 22.771794 22.778630 41.513942 41.514524 41.540432 41.540620 29.115342 29.115342 29.116906 29.116906 15.958695 15.958695 15.956844 15.956942 15.955206 15.955889 15.953445 15.953461 15.955343 15.955412 15.954079 15.954122 15.955579 15.955782 15.954903 15.954904 15.957080 15.956355 2.502007 2.502017 2.810867 2.810874 1.511237 1.541610 1.520664 1.633040 1.521088 1.608308 1.611752 1.597461 1.688012 1.669677 1.585470 1.674356 1.452877 1.683364 1.432916 1.363255 1.380860 1.621625 1.254303 1.477641 1.359215 1.525176 1.903715 1.398567 1.500765 1.215005 1.421562 1.457686 1.185695 1.184218 1.209483 1.276894 1.405589 1.198799 1.815064 1.481942 1.329279 1.698453 1.558421 1.394992 1.438895 1.680717 1.467877 1.553950 1.225145 2.367471 2.365328 2.188673 2.355069 1.145361 1.152624 1.654429 1.498548 2.176179 2.194294 1.559268 1.470130 1.462515 1.594929 1.876271 1.976630 1.632487 1.746953 1.307513 1.160195 1.297412 1.036020 1.622326 1.776851 1.230842 0.963608 0.959602 1.343031 1.433005 1.427823 1.202158 1.245899 1.278790 1.338909 1.272188 1.320506 1.370600 1.068237 1.056843 1.453934 1.370586 2.504871 0.759100 2.341052 0.946140 1.420924 1.343656 1.235636 1.399689 1.272906 1.285044 1.180690 1.409953 1.594823 1.492343 1.240275 1.213141 1.161593 1.639212 1.678679 2.047607 1.543258 1.334071 1.424564 1.325464 1.322168 1.875991 2.244902 1.800792 2.456920 2.415845 1.441108 1.720242 2.078281 1.798180 2.130487 1.938092 2.041976 1.564034 1.954887 1.835175 2.048748 2.302345 1.830556 1.904262 1.514456 1.954911 1.749860 1.570992 2.516580 2.120296 3.009547 1.938451 2.672686 1.975316 2.052426 2.213668 2.393669 2.087315 2.776773 3.050025 3.535622 2.580777 2.586594 2.639615 2.088350 2.312781 2.325578 1.999998 2.320307 2.532016 2.426668 2.152534 1.652231 2.310426 2.467985 2.282585 2.650417 2.411018 2.470147 2.534608 2.985223 2.995424 2.754297 2.729951 2.948449 2.950145 2.823779 2.816808 2.789062 2.857694 2.915215 2.979876 3.073502 2.999779 2.901095 2.832388 2.830877 3.027481 2.960819 2.719277 2.655391 2.746571 2.732635 2.463278 2.904769 2.672351 2.475248 2.512751 2.898576 2.768837 2.774612 2.852915 2.839311 2.723655 2.755349 2.790573 2.938607 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13237 0.85931 0.94644 0.90950 1.02193 1.13165 1.27465 0.22553 0.32665 0.48126 1.13237 0.85931 0.94644 0.90950 1.02179 1.13177 1.27465 0.22539 0.32680 0.48126 1.13255 0.85913 0.98016 0.85217 1.26825 1.10119 1.00267 0.37833 0.26230 0.37145 1.13255 0.85913 0.98016 0.85217 1.26838 1.10105 1.00267 0.37846 0.26217 0.37146 1.17428 0.81412 0.72232 0.70679 0.86397 0.86547 0.93890 0.09200 0.12075 0.29129 1.17428 0.81412 0.72231 0.70679 0.86410 0.86546 0.93889 0.09196 0.12077 0.29130 1.17442 0.81397 0.75664 0.40345 0.90551 0.75771 0.91207 -0.16731 0.19879 -0.28737 1.17442 0.81397 0.75665 0.40341 0.90558 0.75770 0.91204 -0.16744 0.19882 -0.28744 1.17439 0.81404 0.75153 0.55572 0.91620 0.76429 0.93113 0.08838 0.25320 0.14097 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0.85122 0.95517 0.93929 0.13426 0.21926 0.21353 0.51310 0.25917 0.51310 0.25918 0.51308 0.25916 0.51308 0.25918 0.51559 0.24941 0.51558 0.24947 0.51559 0.24941 0.51557 0.24947 0.51210 0.24502 0.51211 0.24501 0.51210 0.24499 0.51211 0.24498 0.50266 0.24617 0.50541 0.24685 0.50259 0.24617 0.50266 0.24616 0.50541 0.24685 0.50260 0.24617 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 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 -0.309288 -0.309281 -0.208204 -0.208204 -0.589889 -0.589977 0.532132 0.532297 -0.389846 -0.389839 -0.389888 -0.389872 -0.352696 -0.352702 -0.352659 -0.352646 0.405795 0.405752 0.232977 0.232980 -0.739851 -0.739854 0.227730 0.227723 0.227760 0.227740 0.235003 0.234959 0.235007 0.234957 0.242880 0.242884 0.242907 0.242912 0.251172 0.247737 0.251240 0.251177 0.247737 0.251234 0.00000 7.77763136e-04 1.72004636e-04 -3.62866035e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0020 0.0004 -0.0092 0.0094 -96.3437 -146.7446 -113.3241 -13.7918 -0.0270 -0.0673 22.4604 -27.9405 5.4800 -13.7918 -0.0270 -0.0673 0.1123 0.1169 -0.1694 0.0296 0.2160 -0.6881 0.0200 0.0322 -0.0441 -0.0743 -13786.3698 -714.2248 -591.8044 -357.4828 -0.7036 -219.3062 -0.0365 -0.4089 -0.1547 -3743.4490 -2952.9166 -226.4236 -1.5505 -0.1221 -72.8461 0 -996.3488304 4.036E-9 1.183E-4 16.6987706,-20.7730466,4.074276,-10.253885,-0.0200753,-0.0500683 C01 [X(C18H18O4)] 0.0007778 0.000172 -0.0036287 @ -0.000177084 0.000094669 0.000083915 0.000202279 -0.000092636 0.000070428 0.000027058 -0.000006716 0.000141855 -0.000027431 0.000009100 0.000128822 0.000005210 0.000425726 0.000009496 0.000173283 -0.000394013 0.000006955 -0.000041869 -0.000054844 0.000004510 -0.000201853 0.000025966 0.000005944 -0.000043392 -0.000016830 -0.000091612 0.000185940 0.000034171 -0.000106388 -0.000055555 -0.000014473 0.000088795 0.000196379 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-0.000046188 -0.000135860 0.000013204 0.000005808 -0.000069517 -0.000016607 280.19019999999983 AuxInfo=1/0/N:21,22,5,6,9,11,10,12,13,15,14,16,19,20,7,8,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s1s13s15;s2s14s16;s1s3;s2s4;s19;s20;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000113200 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:21,22,5,6,9,11,10,12,13,15,14,16,19,20,7,8,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s1s13s15;s2s14s16;s1s3;s2s4;s19;s20;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18803.inp" -scrdir="/scratch/" chk=000113200-Freq.chk nprocshared=8 mem=21GB #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 000113200 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 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 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 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 (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| 0.000398 0.000116 0.026772 0.005420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.907686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.6859993253 256 600 256 79 79 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 40 40 40 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 0 280.19019999999983 AuxInfo=1/0/N:21,22,5,6,9,11,10,12,13,15,14,16,19,20,7,8,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s1s13s15;s2s14s16;s1s3;s2s4;s19;s20;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.222742 0.000000 2.349198 12.346415 0.000000 12.347991 2.349203 12.905383 0.000000 5.783219 6.518012 6.406995 6.592293 0.000000 6.517153 5.783216 6.591251 6.407023 1.566373 0.000000 4.263195 8.010031 5.031850 8.099295 1.520184 2.558861 0.000000 8.009199 4.263474 8.097752 5.032069 2.559136 1.519901 3.906978 0.000000 3.739919 8.807325 4.560780 8.907437 2.556208 3.399146 1.418886 4.741136 0.000000 8.806899 3.739924 8.905999 4.560965 3.399719 2.556184 4.741552 1.418953 5.271070 0.000000 3.739936 8.808502 4.560861 8.908319 2.556324 3.399479 1.418899 4.741873 2.436553 5.807744 0.000000 8.808042 3.739936 8.907053 4.560642 3.400013 2.556231 4.742222 1.418972 5.807691 2.436415 5.272768 0.000000 2.454247 10.185861 3.488392 10.305235 3.858958 4.627773 2.466183 6.052115 1.411511 6.630421 2.824088 7.068126 0.000000 10.185590 2.454320 10.303642 3.488719 4.628446 3.858873 6.052697 2.466317 6.630588 1.411435 7.068338 2.823959 8.007941 0.000000 2.454280 10.186888 3.488496 10.306008 3.859043 4.628021 2.466201 6.052698 2.824104 7.067861 1.411512 6.632115 2.455581 8.376794 0.000000 10.186595 2.454353 10.304562 3.488322 4.628681 3.858915 6.053240 2.466343 7.067997 2.823986 6.632290 1.411435 8.376767 2.455523 8.009639 0.000000 1.437504 10.791280 2.806287 10.919456 4.346810 5.113436 2.827281 6.591846 2.427734 7.401358 2.427728 7.402392 1.407631 8.770049 1.407635 8.770938 0.000000 10.791153 1.437536 10.917968 2.806303 5.114225 4.346777 6.592560 2.827527 7.401658 2.427698 7.402732 2.427684 8.770189 1.407640 8.771104 1.407644 9.361529 0.000000 1.422619 12.861811 1.243644 13.209906 6.622120 7.080287 5.140496 8.599932 4.598669 9.405442 4.598511 9.406482 3.324965 10.806169 3.324745 10.807086 2.460421 11.424481 0.000000 12.862643 1.422614 13.209089 1.243646 7.081251 6.622124 8.601148 5.140744 9.406393 4.598736 9.407387 4.598416 10.807127 3.325145 10.808002 3.324720 11.425326 2.460437 13.620794 0.000000 2.390943 14.351185 2.474296 14.634001 8.042353 8.574632 6.537326 10.092937 5.941714 10.886007 5.943273 10.888057 4.588189 12.287250 4.590224 12.289085 3.745982 12.913658 1.511939 15.081973 0.000000 14.351861 2.390941 14.632871 2.474291 8.575583 8.042355 10.094093 6.537589 10.886889 5.941803 10.888871 5.943186 12.288101 4.588386 12.289874 4.590204 12.914370 3.746007 15.081726 1.511940 16.552044 0.000000 6.264302 6.342286 7.032824 6.211581 1.106216 2.183640 2.171766 2.771587 2.714061 3.152177 3.419763 3.776948 4.105856 4.316447 4.606581 4.795307 4.858628 4.998054 7.177346 6.783764 8.554868 8.279884 0.000000 6.264411 6.343254 7.032893 6.212344 1.106224 2.183755 2.171780 2.772219 3.419732 3.777450 2.714188 3.153146 4.606589 4.795977 4.105994 4.317506 4.858711 4.998974 7.177343 6.784579 8.555748 8.281596 1.776363 0.000000 6.340435 6.264556 6.209503 7.033225 2.183399 1.106258 2.770610 2.171730 3.150763 2.714367 3.775739 3.419811 4.314818 4.106067 4.793783 4.606636 4.996305 4.858848 6.781780 7.177660 8.277893 8.555186 2.524935 3.087075 0.000000 6.341539 6.264526 6.210657 7.032946 2.183514 1.106262 2.771284 2.171687 3.776311 3.419802 3.151805 2.714279 4.794581 4.606609 4.315967 4.105998 4.997349 4.858802 6.782834 7.177430 8.279854 8.555824 3.087073 2.524768 1.776187 0.000000 4.621098 8.473428 5.335205 8.560157 2.759422 3.475400 2.178388 4.620539 1.096770 4.852150 3.432290 5.841865 2.170863 6.178072 3.920844 6.988260 3.420778 7.111693 5.418147 9.048191 6.715819 10.502718 2.510442 3.743536 3.035468 4.114500 0.000000 8.472878 4.621150 8.558636 5.335598 3.475828 2.759381 4.620818 2.178346 4.852009 1.096812 5.841829 3.432176 6.177764 2.170841 6.988020 3.920767 7.111273 3.420790 9.047146 5.418334 10.501715 6.716026 3.036589 4.115358 2.510707 3.743542 4.252114 0.000000 4.621131 8.475588 5.335327 8.561778 2.759598 3.475957 2.178394 4.621864 3.432283 5.842664 1.096769 4.854542 3.920826 6.989474 2.170865 6.180604 3.420775 7.113664 5.417912 9.050015 6.718283 10.506363 3.743619 2.510608 4.114215 3.036454 4.341252 6.077803 0.000000 8.474946 4.621190 8.560558 5.335099 3.476280 2.759423 4.621986 2.178347 5.842448 3.432164 4.854316 1.096814 6.989094 3.920742 6.180218 2.170851 7.113140 3.420788 9.049031 5.417861 10.505459 6.718225 4.115082 3.037492 3.743498 2.510562 6.077682 4.341130 4.255065 0.000000 2.671173 10.885403 3.611984 11.007991 4.744609 5.445695 3.462901 6.824630 2.190052 7.241551 3.918375 7.937994 1.094412 8.612396 3.440575 9.210218 2.170122 9.489057 3.366888 11.505122 4.434106 12.970143 4.823101 5.564162 4.973625 5.695888 2.518078 6.651491 5.015071 7.942161 0.000000 10.885102 2.671339 11.006214 3.612607 5.446288 4.744449 6.825173 3.462955 7.241675 2.189910 7.938193 3.918238 8.612357 1.094403 9.210230 3.440563 9.488890 2.170173 11.504059 3.367274 12.969188 4.434535 4.975148 5.697192 4.823224 5.564104 6.651755 2.517932 7.942529 5.014979 9.115282 0.000000 2.671208 10.887104 3.612109 11.009286 4.744739 5.446061 3.462929 6.825542 3.918388 7.938093 2.190072 7.243723 3.440564 9.210719 1.094409 8.614699 2.170112 9.490554 3.366465 11.506584 4.437789 12.973118 5.564187 4.823295 5.695159 4.974832 5.015085 7.941380 2.518112 6.654453 4.332899 10.094080 0.000000 10.886754 2.671393 11.007735 3.611908 5.446630 4.744508 6.826012 3.462987 7.938194 3.918264 7.243816 2.189922 9.210654 3.440562 8.614626 1.094402 9.490332 2.170177 11.505576 3.366523 12.972253 4.437847 5.696604 4.976271 5.564121 4.823152 7.941595 5.015003 6.654748 2.517965 10.094032 4.332990 9.118266 0.000000 2.641323 14.677046 3.182442 14.861586 8.306483 8.939466 6.799108 10.444450 6.370300 11.324494 6.024497 11.134894 5.063609 12.705907 4.617416 12.535890 4.013852 13.243869 2.155664 15.356557 1.103630 16.837109 8.868024 8.690162 8.769950 8.591116 7.233460 11.020191 6.684784 10.670348 5.061507 13.439192 4.242243 13.154426 0.000000 3.343286 14.918154 2.642154 15.341202 8.761022 9.138445 7.287630 10.656237 6.695490 11.448287 6.695090 11.449229 5.375806 12.853431 5.375302 12.854279 4.587523 13.483589 2.149518 15.722188 1.098948 17.170213 9.312002 9.311866 8.779263 8.780187 7.436340 11.054028 7.435703 11.055730 5.182877 13.531373 5.181916 13.532794 1.803543 0.000000 2.645705 14.673802 3.177387 14.860351 8.305893 8.936722 6.799081 10.441503 6.021417 11.128827 6.373747 11.324545 4.614138 12.530058 5.068687 12.705570 4.015598 13.240758 2.155478 15.354322 1.103727 16.834078 8.688393 8.869832 8.584837 8.769421 6.679437 10.661743 7.238515 11.022787 4.235369 13.146709 5.069940 13.440664 1.775778 1.803114 0.000000 14.677320 2.641334 14.860044 3.182354 8.940335 8.306414 10.445406 6.799327 11.325125 6.370321 11.135475 6.024394 12.706432 5.063741 12.536368 4.617387 13.244233 4.013858 15.355878 2.155673 16.836646 1.103632 8.771863 8.592826 8.868229 8.690165 11.020958 7.233575 10.671064 6.684708 13.439784 5.061845 13.154968 4.242300 17.096983 17.420489 17.185012 0.000000 14.919356 3.343283 15.340557 2.642144 9.139443 8.761029 10.657607 7.287877 11.449476 6.695604 11.450304 6.694963 12.854701 5.376037 12.855448 5.375248 13.484744 4.587543 15.722473 2.149520 17.170814 1.098947 8.781295 8.781916 9.312352 9.311929 11.055317 7.436610 11.056831 7.435594 13.532799 5.183374 13.534067 5.181920 17.421573 17.835307 17.419700 1.803534 0.000000 14.674227 2.645698 14.858917 3.177477 8.937688 8.305969 10.442586 6.799414 11.129591 6.021566 11.325257 6.373730 12.530728 4.614373 12.706186 5.068721 13.241267 4.015658 15.353786 2.155478 16.833746 1.103725 8.586833 8.771172 8.688799 8.869992 10.662653 6.679690 11.023612 7.238531 13.147464 4.235818 13.441328 5.070053 17.185141 17.418741 17.089200 1.775776 1.803119 0.000000 C18H18O4 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 0 280.19019999999983 AuxInfo=1/0/N:21,22,5,6,9,11,10,12,13,15,14,16,19,20,7,8,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s7;s8;s9;s10;s11;s12;s1s13s15;s2s14s16;s1s3;s2s4;s19;s20;s5;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2790157 0.0668238 0.0666529 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 10570 LenP2D= 33370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.15D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 232 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.886556084104 -995.725152500081 0.161403584023 -996.132528394158 -0.407375894078 -996.134215608588 -0.001687214429 -996.283113730935 -0.148898122348 -996.348004968207 -0.064891237271 -996.348905167174 -0.000900198967 -996.349086228795 -0.000181061621 -996.349096010189 -0.000009781394 -996.348838669243 0.000257340946 -996.348835811395 0.000002857848 -996.348839512889 -0.000003701494 -996.348839494584 0.000000018305 -996.348839586018 -0.000000091433 -996.348839595426 -0.000000009408 -996.348839595742 -0.000000000317 -996.348839595753 -0.000000000010 -996.348839596 17 9.914741753511e+02 -5.415499738523e+03 1.881990724251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796270. IVT= 219246 IEndB= 219246 NGot= 2818572288 MDV= 2277263187 LenX= 2277263187 LenY= 2277197210 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589038. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 4.53D+02 1.21D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.53D+02 2.22D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 6.77D-01 7.15D-02. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.07D-04 1.56D-03. 83 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 9.14D-08 3.09D-05. 15 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.10D-11 2.69D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.09D-15 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 580 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.762 0.017 176.490 -6.976 0.105 130.144 464.735 -0.008 371.371 2.325 0.274 247.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2314.100S Tue Aug 8 20:26:01 2017 -18.81120 -18.81120 -18.76815 -18.76815 -10.03845 -10.03845 -9.96906 -9.96906 -9.92063 -9.92062 -9.91571 -9.91569 -9.91568 -9.91567 -9.91346 -9.91344 -9.91344 -9.91342 -9.91336 -9.91335 -9.90653 -9.90645 -1.01320 -1.01319 -0.94272 -0.94271 -0.79067 -0.78635 -0.73317 -0.71100 -0.69563 -0.68635 -0.68613 -0.67834 -0.64405 -0.59617 -0.56444 -0.56443 -0.56225 -0.54282 -0.51438 -0.51328 -0.45052 -0.44551 -0.44549 -0.43964 -0.43518 -0.42839 -0.41539 -0.41415 -0.41411 -0.40863 -0.40027 -0.39884 -0.38781 -0.38456 -0.37289 -0.36979 -0.36618 -0.36408 -0.35578 -0.34296 -0.34031 -0.33896 -0.33877 -0.32340 -0.31393 -0.30808 -0.30609 -0.30044 -0.29714 -0.26601 -0.26596 -0.23772 -0.23565 -0.23497 -0.23447 -0.22225 -0.21294 -0.05250 -0.05240 -0.04809 -0.04580 -0.04538 -0.03575 0.05668 0.06073 0.07303 0.08623 0.08871 0.09295 0.09841 0.10761 0.11152 0.11721 0.12626 0.13153 0.13276 0.13959 0.13966 0.14160 0.14496 0.14514 0.15026 0.15399 0.16332 0.16515 0.16594 0.16921 0.16929 0.17965 0.18530 0.19845 0.19889 0.19892 0.21630 0.22898 0.23118 0.23269 0.23773 0.24542 0.24642 0.25707 0.26307 0.26564 0.28140 0.28757 0.28796 0.29315 0.29577 0.29703 0.29978 0.31228 0.31351 0.33001 0.33283 0.33627 0.33989 0.34134 0.35332 0.36379 0.36536 0.36560 0.37040 0.37495 0.38304 0.38724 0.38962 0.40083 0.40380 0.40559 0.41376 0.42136 0.42458 0.43268 0.43616 0.43759 0.44673 0.44795 0.44832 0.46923 0.48649 0.49262 0.50925 0.51863 0.52885 0.53120 0.54730 0.56479 0.57560 0.60099 0.60949 0.62049 0.63149 0.63808 0.64158 0.64751 0.65420 0.65822 0.67091 0.67433 0.69563 0.70055 0.71152 0.71572 0.72971 0.74740 0.75132 0.77173 0.77825 0.82809 0.83536 0.85787 0.86041 0.87788 0.88016 0.90986 0.91026 0.92787 0.92809 0.93892 0.94245 0.96465 0.98178 0.98525 0.99065 1.00450 1.02356 1.04074 1.04125 1.04617 1.05211 1.05447 1.08949 1.09359 1.09605 1.10922 1.16664 1.17075 1.18690 1.18861 1.26496 1.27706 1.28628 1.30905 1.34496 1.37698 1.41013 1.45278 1.49473 1.63175 1.63384 1.73983 1.74409 22.28189 22.34474 22.35559 22.35560 22.50161 22.52091 22.56960 22.57193 22.60254 22.60269 22.60418 22.63237 22.67462 22.68735 22.69138 22.69757 22.77179 22.77863 41.51394 41.51452 41.54043 41.54062 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 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 -0.309263 -0.309256 -0.208190 -0.208191 -0.589898 -0.589987 0.532125 0.532290 -0.389848 -0.389838 -0.389887 -0.389874 -0.352679 -0.352684 -0.352640 -0.352629 0.405740 0.405697 0.232957 0.232960 -0.739863 -0.739866 0.227736 0.227730 0.227767 0.227746 0.235007 0.234962 0.235010 0.234960 0.242881 0.242889 0.242912 0.242913 0.251175 0.247738 0.251243 0.251180 0.247738 0.251237 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 O O O O C C C C C C C C C C C C C C C C C C -0.309263 -0.309256 -0.208190 -0.208191 -0.134432 -0.134474 0.532125 0.532290 -0.154841 -0.154876 -0.154877 -0.154914 -0.109798 -0.109795 -0.109729 -0.109715 0.405740 0.405697 0.232957 0.232960 0.010293 0.010289 0.00000 -7.83788665e-04 -3.62752077e-03 1.42705221e-04 3.24762437e+02 1.68208056e-02 1.76490406e+02 -6.97601416e+00 1.04663342e-01 1.30144207e+02 -42.8405 -40.6974 -28.5093 -27.4098 -6.3164 -1.6247 -0.0002 0.0009 0.0013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.7624 -40.6974 -27.4967 -26.4224 10.5496 19.6451 20.0365 32.0160 40.8305 81.6954 83.7677 93.3261 122.0922 161.9721 214.8745 278.9904 300.1727 306.3010 326.9522 371.0602 388.5540 402.5368 407.1139 409.7629 416.8453 478.1356 478.9551 527.6138 532.6415 555.5541 555.5706 616.1787 632.5933 634.5032 646.8382 689.9730 698.2615 744.4935 760.0691 783.6439 796.3415 807.0947 831.1614 831.3754 842.8261 863.0329 870.5110 874.5457 949.0314 952.9921 965.8471 966.1052 986.4282 987.6877 988.3075 999.7028 1007.4099 1008.9479 1039.6749 1039.6935 1088.9248 1111.9384 1144.3443 1151.1550 1153.9271 1171.2109 1171.5455 1192.2233 1192.7139 1214.9332 1217.3297 1267.3299 1272.7751 1298.3686 1302.1006 1322.2008 1380.7737 1382.8430 1382.9422 1383.0234 1405.8582 1406.9841 1452.5599 1452.5647 1453.0781 1453.0830 1472.5373 1486.8341 1492.9475 1493.1928 1596.3570 1596.6842 1613.4463 1613.7128 1680.1015 1680.2352 2989.7439 2998.7124 3010.5176 3010.5257 3038.0250 3064.9038 3097.9688 3097.9832 3124.1545 3124.7328 3126.7917 3127.2315 3147.3318 3147.3402 3163.0543 3163.1048 3166.6550 3166.7583 4.5241 4.1150 1.2187 1.1887 5.2572 4.1841 5.4382 3.1387 6.7762 2.6495 2.8956 6.2963 5.9696 7.8019 5.8188 2.4403 3.5128 3.7509 3.7087 5.4221 5.4224 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