Gaussian 09 GINC-KIMIK2121 CBGUSER 000154381 EM64L-G09RevD.01 1-Sep-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 176.12719999999996 0 1 AuxInfo=1/0/N:8,14,11,6,13,4,3,5,12,7,9,10,2,1/CRV:5.3,9.3,12.3,13.1/rA:36OO1CCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;;s1s2s9;s9;s9;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17607.inp" -scrdir="/scratch/" chk=000154381.chk nprocshared=8 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 000154381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 11 11 11 12 12 13 13 14 14 14 7 10 10 4 5 15 16 6 17 18 7 19 20 8 21 22 23 24 25 26 27 10 11 12 28 29 30 31 13 32 14 33 34 35 36 1.421 1.3722 1.2243 1.5313 1.5279 1.0971 1.0972 1.5292 1.0971 1.0972 1.523 1.097 1.0971 1.5213 1.096 1.0961 1.0964 1.0964 1.0945 1.0947 1.0946 1.5228 1.5253 1.5062 1.0973 1.0957 1.0954 1.0963 1.3414 1.0881 1.4927 1.0868 1.0942 1.0943 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 1 1 1 5 5 23 6 6 6 25 25 26 10 10 10 11 11 12 1 1 2 9 9 9 29 29 30 9 9 13 12 12 14 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 11 12 28 12 28 28 2 9 9 29 30 31 30 31 31 13 32 32 14 33 33 34 35 36 35 36 36 115.947 113.4288 108.927 109.0272 109.2919 109.1976 106.752 113.4238 109.1475 108.8255 109.1846 109.309 106.7331 111.5143 110.1752 110.2132 109.5148 109.3658 105.8985 111.3606 109.7837 109.7877 109.43 109.1169 107.2688 108.8644 109.4441 109.3982 110.0087 109.9982 109.1125 110.2332 110.9799 111.0269 108.0921 108.0782 108.3252 110.3202 109.3145 107.1777 110.6267 109.4828 109.8536 125.0487 109.5286 125.4226 111.1012 111.2164 111.4572 107.4996 108.0831 107.2957 123.6999 117.1986 119.1004 123.8315 119.6291 116.539 109.9025 109.8946 112.3061 108.3226 108.1579 108.1515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 11 11 12 12 28 28 10 10 10 12 12 12 28 28 28 10 10 11 11 28 28 9 9 32 32 12 12 12 33 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 7 7 7 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 5 23 24 2 9 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 1 2 1 2 1 2 29 30 31 29 30 31 29 30 31 13 32 13 32 13 32 14 33 14 33 34 35 36 34 35 36 -179.999 -59.729 59.7714 -0.0052 179.904 -178.9782 -57.005 59.1226 59.0677 -178.9591 -62.8315 -57.0724 64.9008 -178.9716 -178.6583 59.5129 -56.9924 -56.9077 -178.7365 64.7582 59.5309 -62.298 -178.8033 -177.0293 61.6199 -56.0699 61.0182 -60.3326 -178.0224 -55.4 -176.7508 65.5594 -179.3616 60.7176 -59.5035 -57.1516 -177.0724 62.7065 58.4829 -61.4379 178.341 -179.8585 -60.1356 60.4057 -58.3018 61.4211 -178.0376 58.7902 178.5131 -60.9456 -59.2444 120.6644 178.8956 -1.1956 59.8819 -120.2093 -176.483 63.811 -55.8754 -55.402 -175.108 65.2057 65.802 -53.904 -173.5904 -117.5807 62.8167 120.7441 -58.8586 -0.2401 -179.8428 179.9263 0.1697 -0.4781 179.7652 -120.385 120.4993 0.064 59.3786 -59.7371 179.8275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 6842 LenP2D= 21822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.08D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00174 0.00335 0.00357 0.00391 0.00414 0.00440 0.00480 0.00565 0.00859 0.01624 0.01713 0.02259 0.02919 0.03474 0.03522 0.03551 0.03660 0.04412 0.04816 0.04833 0.04848 0.04878 0.04927 0.05145 0.05273 0.05540 0.05611 0.05646 0.05678 0.05893 0.06419 0.07185 0.07320 0.08246 0.08368 0.08423 0.08443 0.11130 0.12093 0.12234 0.12263 0.12292 0.13623 0.15590 0.15879 0.15995 0.15998 0.16004 0.16017 0.16021 0.16035 0.16083 0.16243 0.16498 0.16574 0.18372 0.21404 0.21818 0.21916 0.21926 0.22058 0.22206 0.22642 0.23106 0.25776 0.27260 0.29335 0.29486 0.29592 0.29940 0.29969 0.30345 0.30889 0.32856 0.33003 0.33988 0.33993 0.34002 0.34009 0.34029 0.34044 0.34073 0.34079 0.34102 0.34124 0.34172 0.34202 0.34236 0.34261 0.34282 0.34291 0.34309 0.34338 0.34423 0.34948 0.35130 0.36877 0.43147 0.51889 0.58885 0.97311 RFO step: Lambda=-1.18376587D-08. 1 2 3 0.00210949 0.00000176 0.00000000 0.00000088 0.00000000 0.00000000 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 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 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 2.82788 2.63857 2.36863 2.92031 2.92328 2.09774 2.09756 2.92090 2.09769 2.09763 2.88813 2.09203 2.09234 2.91772 2.09617 2.09612 2.08974 2.09027 2.08908 2.09093 2.09086 2.89382 2.93407 2.88118 2.08599 2.08569 2.08860 2.08626 2.56547 2.07969 2.85749 2.08164 2.09301 2.09302 2.08638 2.02626 1.96736 1.90553 1.90626 1.91358 1.91219 1.85554 1.97596 1.90866 1.90787 1.90646 1.90645 1.85450 1.95159 1.91698 1.91790 1.90561 1.90448 1.86520 1.97066 1.90578 1.90553 1.91170 1.91210 1.85443 1.86930 1.89455 1.88845 1.96189 1.96048 1.88693 1.94597 1.93720 1.93743 1.88122 1.88116 1.87808 1.91165 1.89303 1.88410 1.94147 1.92323 1.90920 2.14934 1.94160 2.19214 1.91727 1.94053 1.92581 1.89462 1.89729 1.88736 2.17090 2.01353 2.09875 2.18076 2.07155 2.03087 1.93759 1.94097 1.94541 1.86243 1.88674 1.88756 -3.07365 -0.95137 1.09239 0.02598 -3.10117 -3.13181 -1.00173 1.02189 1.02026 -3.13285 -1.10923 -1.00196 1.12812 -3.13145 -3.12450 1.04025 -1.00687 -0.99793 -3.11636 1.11970 1.03218 -1.08625 -3.13338 -3.13577 1.01631 -1.00432 1.01611 -1.11500 -3.13562 -1.00549 -3.13660 1.12596 -3.12313 1.08071 -1.05209 -0.99814 -3.07748 1.07290 1.03469 -1.04466 3.10573 3.14134 -1.04426 1.04367 -1.01406 1.08353 -3.11173 1.01358 3.11117 -1.08409 -2.23567 0.92080 1.92561 -1.20111 -0.14138 3.01509 -3.10513 1.08051 -1.01360 -1.01263 -3.11018 1.07889 1.10787 -0.98968 -3.08379 -2.05733 1.08892 2.12235 -1.01459 -0.00631 3.13993 -3.12828 0.01339 0.00845 -3.13307 -2.11309 2.09925 -0.00860 1.02842 -1.04242 3.13291 -0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00006 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00006 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00004 0.00005 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00006 0.00007 -0.00008 0.00005 -0.00011 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00008 0.00004 -0.00011 -0.00002 0.00001 0.00004 0.00005 -0.00009 -0.00009 0.00000 -0.00004 0.00005 0.00005 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00251 0.00265 0.00265 -0.00022 -0.00022 0.00037 0.00034 0.00037 0.00034 0.00032 0.00035 0.00034 0.00032 0.00035 0.00017 0.00017 0.00017 0.00020 0.00021 0.00020 0.00018 0.00019 0.00018 -0.00019 -0.00020 -0.00019 -0.00018 -0.00019 -0.00017 -0.00017 -0.00018 -0.00017 0.00023 0.00007 0.00011 0.00017 0.00002 0.00005 0.00021 0.00005 0.00008 0.00018 0.00018 0.00018 0.00016 0.00016 0.00016 0.00018 0.00019 0.00018 -0.00044 -0.00044 -0.00036 -0.00035 -0.00044 -0.00043 -0.00005 -0.00006 -0.00007 -0.00002 -0.00003 -0.00004 -0.00010 -0.00011 -0.00012 -0.00089 -0.00062 -0.00088 -0.00062 -0.00079 -0.00052 0.00032 0.00024 0.00005 -0.00003 0.00008 0.00007 0.00009 0.00016 0.00015 0.00017 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00009 -0.00004 0.00000 0.00000 0.00004 -0.00009 -0.00002 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-0.00018 0.00003 -0.00017 -0.00015 0.00033 0.00032 0.00032 0.00033 0.00032 0.00032 0.00034 0.00033 0.00033 -0.00072 -0.00068 -0.00066 -0.00062 -0.00061 -0.00057 0.00000 -0.00002 0.00002 0.00004 0.00001 0.00005 -0.00013 -0.00016 -0.00011 -0.00056 -0.00049 -0.00063 -0.00057 -0.00053 -0.00046 0.00005 0.00015 -0.00002 0.00008 0.00020 0.00018 0.00021 0.00010 0.00008 0.00011 2.82781 2.63846 2.36868 2.92029 2.92330 2.09774 2.09756 2.92092 2.09769 2.09762 2.88813 2.09204 2.09233 2.91771 2.09617 2.09612 2.08972 2.09029 2.08909 2.09093 2.09086 2.89376 2.93407 2.88122 2.08599 2.08568 2.08860 2.08625 2.56547 2.07969 2.85749 2.08164 2.09302 2.09302 2.08638 2.02640 1.96737 1.90555 1.90625 1.91358 1.91217 1.85555 1.97595 1.90866 1.90789 1.90645 1.90645 1.85451 1.95155 1.91694 1.91792 1.90563 1.90450 1.86520 1.97065 1.90577 1.90553 1.91171 1.91210 1.85443 1.86936 1.89464 1.88833 1.96197 1.96034 1.88695 1.94598 1.93719 1.93743 1.88122 1.88116 1.87807 1.91175 1.89307 1.88415 1.94135 1.92325 1.90912 2.14936 1.94163 2.19210 1.91725 1.94051 1.92580 1.89466 1.89732 1.88735 2.17089 2.01355 2.09874 2.18076 2.07157 2.03086 1.93762 1.94095 1.94542 1.86244 1.88673 1.88755 -3.07026 -0.94780 1.09597 0.02579 -3.10133 -3.13155 -1.00149 1.02214 1.02051 -3.13262 -1.10899 -1.00172 1.12834 -3.13122 -3.12483 1.03994 -1.00718 -0.99824 -3.11665 1.11941 1.03186 -1.08655 -3.13367 -3.13578 1.01629 -1.00434 1.01612 -1.11500 -3.13562 -1.00547 -3.13660 1.12597 -3.12308 1.08056 -1.05221 -0.99814 -3.07769 1.07272 1.03471 -1.04483 3.10558 -3.14152 -1.04393 1.04399 -1.01374 1.08385 -3.11142 1.01392 3.11150 -1.08376 -2.23639 0.92011 1.92495 -1.20174 -0.14199 3.01451 -3.10512 1.08048 -1.01358 -1.01259 -3.11017 1.07895 1.10775 -0.98984 -3.08390 -2.05789 1.08842 2.12172 -1.01516 -0.00684 3.13947 -3.12823 0.01354 0.00843 -3.13299 -2.11289 2.09943 -0.00839 1.02852 -1.04234 3.13302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.007556 0.002109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.341876e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 11 11 11 12 12 13 13 14 14 14 7 10 10 4 5 15 16 6 17 18 7 19 20 8 21 22 23 24 25 26 27 10 11 12 28 29 30 31 13 32 14 33 34 35 36 1.4965 1.3963 1.2534 1.5454 1.5469 1.1101 1.11 1.5457 1.11 1.11 1.5283 1.1071 1.1072 1.544 1.1092 1.1092 1.1058 1.1061 1.1055 1.1065 1.1064 1.5313 1.5526 1.5247 1.1039 1.1037 1.1052 1.104 1.3576 1.1005 1.5121 1.1016 1.1076 1.1076 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 1 1 1 5 5 23 6 6 6 25 25 26 10 10 10 11 11 12 1 1 2 9 9 9 29 29 30 9 9 13 12 12 14 13 13 13 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 25 26 27 26 27 27 11 12 28 12 28 28 2 9 9 29 30 31 30 31 31 13 32 32 14 33 33 34 35 36 35 36 36 116.0964 112.7214 109.1789 109.2208 109.6401 109.5602 106.3147 113.214 109.3582 109.3128 109.2323 109.2315 106.2553 111.818 109.8347 109.8874 109.1832 109.1185 106.8681 112.9104 109.1933 109.1791 109.5322 109.5554 106.2509 107.1031 108.5498 108.1999 112.4081 112.3274 108.1131 111.496 110.9933 111.0063 107.786 107.7827 107.606 109.5297 108.4628 107.9511 111.2379 110.1928 109.3894 123.1482 111.2457 125.6004 109.8517 111.1841 110.3411 108.5535 108.7066 108.138 124.3833 115.3666 120.2496 124.9486 118.6913 116.3601 111.0159 111.2096 111.4639 106.7092 108.1023 108.1493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 11 11 12 12 28 28 10 10 10 12 12 12 28 28 28 10 10 11 11 28 28 9 9 32 32 12 12 12 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 7 7 7 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 5 23 24 2 9 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 1 2 1 2 1 2 29 30 31 29 30 31 29 30 31 13 32 13 32 13 32 14 33 14 33 34 35 36 34 35 -176.1071 -54.5097 62.5891 1.4888 -177.6838 -179.4397 -57.3952 58.5497 58.4566 -179.4989 -63.5541 -57.4081 64.6364 -179.4187 -179.0207 59.6022 -57.6892 -57.1772 -178.5543 64.1543 59.1393 -62.2378 -179.5292 -179.6663 58.23 -57.5431 58.2189 -63.8848 -179.658 -57.6103 -179.714 64.5129 -178.942 61.9204 -60.2801 -57.1891 -176.3268 61.4728 59.2831 -59.8545 177.945 -180.0146 -59.8315 59.7978 -58.1014 62.0816 -178.2891 58.0738 178.2569 -62.1138 -128.0943 52.7577 110.3292 -68.8188 -8.1003 172.7517 -177.9106 61.9084 -58.0751 -58.0194 -178.2004 61.8161 63.4765 -56.7046 -176.6881 -117.8762 62.3903 121.6016 -58.1318 -0.3618 179.9047 -179.2373 0.7671 0.4839 -179.5117 -121.0713 120.2779 -0.493 58.9244 -59.7264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:8,14,11,6,13,4,3,5,12,7,9,10,2,1/CRV:5.3,9.3,12.3,13.1/rA:36OO1CCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;;s1s2s9;s9;s9;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304656 0.000000 3.757234 5.142331 0.000000 4.952596 6.592366 1.531338 0.000000 2.395456 4.209345 1.527906 2.557362 0.000000 6.280898 7.663570 2.558353 1.529181 3.925881 0.000000 1.420952 2.711047 2.522092 3.902232 1.523035 5.080295 0.000000 7.471521 9.040445 3.899353 2.519394 5.076380 1.521282 6.386615 0.000000 2.366235 2.445237 6.121492 7.295663 4.742560 8.646111 3.691217 9.811102 0.000000 1.372215 1.224300 4.884779 6.201389 3.670889 7.442335 2.368197 8.711782 1.522839 0.000000 2.851831 3.482319 6.380982 7.390879 4.945371 8.803084 4.173394 9.844373 1.525337 2.501795 0.000000 3.676682 2.763426 7.347885 8.622141 6.068245 9.902443 4.837616 11.140217 1.506205 2.470829 2.492790 0.000000 4.668253 3.732981 8.303262 9.562204 7.024424 10.841516 5.823783 12.074638 2.511985 3.518706 3.561476 1.341406 0.000000 6.028865 4.720688 9.592817 10.911850 8.381690 12.138380 7.093194 13.420213 3.907002 4.779133 4.822015 2.501451 1.492733 0.000000 4.044743 5.113893 1.097096 2.153715 2.155395 2.788243 2.734030 4.176332 6.341835 5.022074 6.523850 7.470558 8.522802 9.736676 0.000000 4.050146 5.138865 1.097212 2.155093 2.154271 2.774382 2.753434 4.199064 6.346339 5.035122 6.845275 7.474380 8.317751 9.557004 1.761081 0.000000 5.072855 6.873147 2.156553 1.097097 2.774991 2.155137 4.195008 2.762335 7.341294 6.368078 7.492784 8.714679 9.548549 10.942066 3.057954 2.509098 0.000000 5.078941 6.856201 2.152522 1.097250 2.786436 2.156845 4.186184 2.719711 7.349388 6.365013 7.216276 8.720639 9.737131 11.106944 2.488892 3.056182 1.760895 0.000000 2.624164 4.614658 2.166551 2.809316 1.096963 4.228152 2.153872 5.225801 4.798425 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-8919.3228 -511.9297 -226.9378 -1.1274 -64.4475 -11.2330 -5.5449 -3.3198 6.3734 -1611.8115 -1502.4516 -128.1063 -12.2926 -12.0561 -1.5007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,14,11,6,13,4,3,5,12,7,9,10,2,1/CRV:5.3,9.3,12.3,13.1/rA:36OO1CCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;;s1s2s9;s9;s9;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331223 0.000000 3.832000 5.227235 0.000000 5.007256 6.671336 1.545360 0.000000 2.433183 4.247425 1.546935 2.574464 0.000000 6.366006 7.781222 2.580750 1.545674 3.960019 0.000000 1.496450 2.755861 2.546799 3.929823 1.528331 5.127538 0.000000 7.582031 9.181758 3.959060 2.575091 5.149522 1.543988 6.468817 0.000000 2.417476 2.480082 6.247037 7.400556 4.835249 8.781959 3.805967 9.970261 0.000000 1.396269 1.253427 4.989527 6.288356 3.730304 7.566098 2.455026 8.857642 1.531344 0.000000 3.566448 3.017205 7.265996 8.444418 5.910560 9.794194 4.823055 10.997778 1.552643 2.519004 0.000000 3.382871 3.097368 7.049112 8.224434 5.701433 9.566116 4.637261 10.771198 1.524652 2.479590 2.539743 0.000000 4.090110 4.311417 7.558992 8.582017 6.181094 9.960941 5.358444 11.058686 2.550571 3.548892 3.632192 1.357589 0.000000 5.411965 5.390202 8.650439 9.670767 7.369773 10.984260 6.537602 12.079938 3.969159 4.834526 4.911662 2.545869 1.512119 0.000000 4.145482 5.193799 1.110076 2.178883 2.186236 2.811710 2.772820 4.247336 6.491206 5.141306 7.318535 7.409474 8.083398 9.227028 0.000000 4.142281 5.271970 1.109982 2.179357 2.185133 2.804109 2.787059 4.246073 6.489549 5.173451 7.603352 7.082917 7.556489 8.499046 1.776680 0.000000 5.113736 6.961015 2.181188 1.110050 2.797599 2.179832 4.223330 2.804119 7.431266 6.448971 8.607769 8.124878 8.308296 9.317291 3.095377 2.539203 0.000000 5.124327 6.905696 2.180574 1.110016 2.805985 2.179797 4.218288 2.799307 7.441582 6.429769 8.365871 8.419128 8.799466 9.994123 2.530568 3.095229 1.775996 0.000000 2.637681 4.670834 2.186490 2.821665 1.107056 4.258850 2.161778 5.284593 4.873321 3.981811 6.134808 5.542449 5.782689 6.883745 3.102335 2.535155 2.589188 3.156156 0.000000 2.654314 4.603755 2.187288 2.807516 1.107217 4.255574 2.161063 5.271245 4.886391 3.956147 5.790009 5.965921 6.463570 7.773124 2.550059 3.102241 3.118992 2.582674 1.778441 0.000000 6.553383 7.809923 2.809906 2.178730 4.246763 1.109247 5.249039 2.181638 8.951268 7.685341 10.043326 9.585386 9.951758 10.857716 3.140320 2.576052 2.531699 3.093834 4.441545 4.787368 0.000000 6.557402 7.754200 2.804289 2.178523 4.248815 1.109217 5.239510 2.181915 8.955639 7.664081 9.832461 9.831458 10.361544 11.439721 2.578192 3.118815 3.093712 2.535719 4.791949 4.454724 1.774663 0.000000 2.124890 2.639684 2.846078 4.276981 2.201640 5.318286 1.105844 6.713019 4.122528 2.684895 4.821636 5.107863 6.020691 7.235619 2.618168 3.189665 4.809575 4.453510 3.102402 2.532417 5.510376 5.196198 0.000000 2.120579 2.762191 2.832024 4.277222 2.200854 5.306717 1.106122 6.712230 4.126118 2.737856 5.250433 4.621138 5.297704 6.281414 3.145381 2.617518 4.476322 4.805859 2.542658 3.101995 5.193546 5.473617 1.790801 0.000000 8.518868 9.984105 4.778335 3.538441 6.090614 2.203847 7.323206 1.105496 10.925829 9.751151 11.937370 11.706351 12.023758 13.011047 4.936743 4.932412 3.819862 3.816269 6.271857 6.263698 2.529154 2.529324 7.497035 7.490223 0.000000 7.695104 9.433488 4.284008 2.842228 5.306050 2.198242 6.690902 1.106472 10.036238 9.013920 11.166350 10.738169 10.890720 11.840739 4.813853 4.474177 2.618347 3.160753 5.207444 5.485258 2.547675 3.108373 7.101488 6.878560 1.787089 0.000000 7.698791 9.387492 4.280584 2.842148 5.307909 2.198379 6.683692 1.106436 10.040397 8.995984 10.976137 10.960005 11.268917 12.380100 4.465616 4.809563 3.168081 2.613102 5.511316 5.195744 3.108273 2.548395 6.859390 7.094078 1.787023 1.785797 0.000000 2.396457 3.321316 6.107780 7.080807 4.597884 8.542949 3.892329 9.609808 1.103859 2.146041 2.193722 2.158827 2.658971 4.170865 6.458460 6.461762 7.020135 7.028051 4.501895 4.501708 8.793584 8.796839 4.351389 4.372921 10.617236 9.609233 9.612396 0.000000 4.436648 4.050197 8.201071 9.309432 6.783954 10.707471 5.789638 11.855494 2.189227 3.479315 1.103698 2.771933 3.579391 4.749739 8.315497 8.549327 9.397614 9.195089 6.899228 6.616689 10.971947 10.795137 5.869719 6.207404 12.826445 11.968252 11.805571 2.553330 0.000000 3.586716 3.303293 7.026523 8.139161 5.705843 9.478156 4.738298 10.639951 2.207373 2.795599 1.105239 3.504404 4.544731 5.909782 6.975788 7.504665 8.396154 7.935966 6.064396 5.406490 9.834871 9.441128 4.579829 5.361349 11.577838 10.879875 10.523274 2.531081 1.793319 0.000000 4.028019 2.768339 7.586707 8.882684 6.353152 10.143257 5.085335 11.434513 2.195724 2.751134 1.104001 2.809824 4.064648 5.150510 7.545703 7.826361 9.115310 8.882318 6.663218 6.347224 10.321077 10.110646 4.948565 5.364375 12.320103 11.657686 11.470937 3.107515 1.794034 1.788876 0.000000 3.950547 2.971418 7.469380 8.757598 6.243825 10.010658 5.004433 11.299642 2.230108 2.813478 2.847779 1.100523 2.135303 2.793183 7.741544 7.399992 8.726602 9.024410 6.181645 6.602284 9.954302 10.210922 5.345961 4.828116 12.181591 11.317260 11.545335 3.118619 3.146313 3.877847 2.674576 0.000000 4.031740 4.799734 7.387957 8.253361 5.944203 9.694230 5.366669 10.680246 2.762956 3.813156 3.909186 2.119526 1.101556 2.231388 7.987379 7.488750 7.903547 8.388390 5.441492 6.112221 9.763094 10.156765 6.110085 5.455993 11.688078 10.455978 10.826881 2.405773 3.793707 4.646171 4.582843 3.103622 0.000000 5.616299 5.836874 8.492921 9.426640 7.295040 10.693568 6.603889 11.733817 4.605681 5.260049 5.746446 3.273343 2.171284 1.107575 9.170284 8.254888 8.972371 9.829120 6.681472 7.791132 10.497130 11.234392 7.416946 6.249214 12.645086 11.412819 12.098732 4.693771 5.683975 6.686494 6.021055 3.566565 2.596563 0.000000 6.252765 6.286740 9.585960 10.548951 8.248134 11.905499 7.471818 12.949594 4.599010 5.670601 5.344317 3.271371 2.173717 1.107578 10.171583 9.492115 10.163350 10.809965 7.735879 8.562631 11.821842 12.378510 8.156740 7.297059 13.908540 12.679832 13.203745 4.688385 4.955661 6.336909 5.646639 3.564665 2.604234 1.777317 0.000000 5.721405 5.246937 8.945664 10.082275 7.744175 11.329001 6.743483 12.512330 4.218946 4.943502 5.007487 2.695160 2.174219 1.104062 9.441054 8.717518 9.805853 10.461257 7.361356 8.217321 11.142964 11.718962 7.342369 6.378381 13.399600 12.331755 12.858069 4.677206 4.913143 6.070280 5.005179 2.481599 3.137394 1.790414 1.790948 0.000000 1.3252639 0.1709490 0.1597806 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= 172 173 173 173 173 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 6899 LenP2D= 21817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.22D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.657271771077 -619.704378120342 -0.047106349266 -619.943054439056 -0.238676318714 -618.954914791108 0.988139647948 -619.968318695439 -1.013403904331 -620.073561335274 -0.105242639835 -620.074831859090 -0.001270523816 -620.075003937004 -0.000172077913 -620.075022662015 -0.000018725011 -620.075025194520 -0.000002532505 -620.075311895847 -0.000286701327 -620.075312091739 -0.000000195892 -620.075312029137 0.000000062602 -620.075312143541 -0.000000114404 -620.075312149421 -0.000000005880 -620.075312149536 -0.000000000114 -620.075312149560 -0.000000000025 -620.075312149569 -0.000000000008 -620.075312150 18 6.177107377535e+02 -3.164377634630e+03 1.066485230719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 2818572288 MDV= 2673600813 LenX= 2673600813 LenY= 2673566516 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.47144109e-01 -5.27010337e-01 -2.98645353e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 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 1 1 1 1 0.009931746 -0.019787189 -0.009990440 -0.002457448 0.035940042 0.018335764 -0.000960104 -0.000394184 -0.000846912 0.004329994 0.002937093 0.001599263 0.002413019 -0.002624272 -0.000861883 0.002648870 -0.003404226 -0.000594280 -0.030538785 0.010747047 0.003535906 -0.005662455 0.002100974 0.000151373 0.006362850 0.007938349 0.003663732 0.016450029 -0.030240007 -0.014996667 -0.005783454 -0.013360568 0.002033636 -0.006098448 -0.003126105 -0.001789741 0.004402820 0.001528179 0.001002262 0.002161656 -0.000261940 -0.000732749 -0.000392124 0.002738223 0.007897429 0.000034288 0.007721411 -0.002994521 -0.000158897 -0.002699669 -0.007746157 -0.000940348 -0.007369079 0.003246752 0.000660079 -0.000260834 -0.007122547 -0.000122359 -0.005842617 0.004236803 0.000986780 0.007452796 -0.003077502 0.001053707 0.003382111 0.007431001 0.000210737 0.004641919 0.006516766 0.000538821 0.008047223 -0.000304108 -0.007732436 0.001877330 0.000518216 -0.000877519 -0.002687711 -0.006809339 -0.000873127 -0.006466088 0.003268603 0.000004885 -0.001660677 -0.006167063 0.005321054 -0.001622340 -0.001208926 -0.005407413 -0.001975488 -0.001377646 0.001422715 0.001052624 0.006031860 -0.001010648 0.001341124 0.007421573 -0.002294809 -0.001330621 -0.009330587 0.003888593 0.007178191 -0.003763647 0.008764488 -0.002222166 -0.002977392 -0.000276758 0.000711144 0.005801170 0.035940042 0.007770361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.086898182895 -620.086945306869 -0.000047123974 -620.086945320093 -0.000000013224 -620.086945358389 -0.000000038296 -620.086945394196 -0.000000035807 -620.086945398471 -0.000000004275 -620.086945398604 -0.000000000133 -620.086945398615 -0.000000000011 -620.086945398603 0.000000000011 -620.086945399 9 6.168234198462e+02 -3.142846585350e+03 1.056315166448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 2818572288 MDV= 2673600813 LenX= 2673600813 LenY= 2673566516 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13243 0.85924 0.95474 0.89339 0.99146 1.21697 1.20005 0.17675 0.43209 0.40307 1.13253 0.85916 0.97558 0.85546 1.29024 1.04131 1.04597 0.45023 0.34003 0.25961 1.17430 0.81425 0.72321 0.61998 0.85715 0.90216 0.89421 0.05968 0.16697 0.15238 1.17432 0.81424 0.72522 0.61206 0.86045 0.90101 0.88848 0.04586 0.17287 0.15417 1.17427 0.81422 0.72460 0.61659 0.85952 0.91455 0.89505 0.06329 0.18049 0.14749 1.17431 0.81428 0.72445 0.60749 0.85573 0.90180 0.89191 0.05900 0.17570 0.15018 1.17444 0.81413 0.74763 0.62330 0.73784 0.90841 0.92908 0.03349 0.17047 0.14223 1.17426 0.81436 0.72497 0.68456 0.89026 0.91273 0.89627 0.17948 0.22387 0.19340 1.17428 0.81405 0.72675 0.63377 0.85881 0.87420 0.91000 0.08278 0.08594 0.10892 1.17469 0.81389 0.80778 0.25978 0.84212 0.76998 0.80893 0.04254 0.13425 0.08547 1.17426 0.81435 0.72594 0.70114 0.91017 0.89618 0.89564 0.21902 0.19380 0.17568 1.17447 0.81408 0.75708 0.46023 0.80807 0.83797 0.93122 0.17598 0.15510 0.04769 1.17449 0.81418 0.75775 0.48454 0.81164 0.83336 0.92497 0.15513 0.14346 0.07337 1.17422 0.81437 0.72680 0.70933 0.89897 0.89528 0.92698 0.18231 0.17612 0.23140 0.51306 0.29630 0.51310 0.29554 0.51331 0.29685 0.51333 0.29678 0.51197 0.27664 0.51207 0.27868 0.51399 0.29025 0.51400 0.29038 0.51241 0.26183 0.51316 0.26278 0.51126 0.27201 0.51085 0.27899 0.51086 0.27892 0.51273 0.25206 0.50998 0.26038 0.51063 0.26799 0.50808 0.25458 0.51312 0.23465 0.51555 0.26489 0.50693 0.26914 0.50711 0.27007 0.51019 0.26355 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 O O 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 H H H H -0.260195 -0.250122 -0.364301 -0.348696 -0.390062 -0.354846 -0.281025 -0.694147 -0.269504 0.260570 -0.706180 -0.161885 -0.172898 -0.735778 0.190645 0.191364 0.189841 0.189891 0.211392 0.209253 0.195757 0.195620 0.225752 0.224058 0.216731 0.210160 0.210223 0.235212 0.229643 0.221384 0.237337 0.252233 0.219556 0.223927 0.222821 0.226269 0.00000 -3.31787815e-01 -1.59837604e-01 -7.35784372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8433 -0.4063 -1.8702 2.0914 -79.7200 -85.7609 -92.4235 -0.9031 -6.0599 -2.9248 6.2481 0.2072 -6.4554 -0.9031 -6.0599 -2.9248 61.0431 30.9983 -55.6934 15.8219 17.1291 -17.9297 9.6385 6.5427 -9.2347 -3.0077 -8085.0829 -509.2788 -852.4289 255.1023 -283.5587 212.1521 138.5287 -253.5154 125.4408 -1422.1172 -1479.4255 -218.7491 29.3048 -64.0026 65.3274 0 -620.0869454 2.446E-9 1.251E-5 4.6453379,0.1540817,-4.7994196,-0.6714028,-4.5053989,-2.1745146 C01 [X(C12H22O2)] -0.3317878 -0.1598376 -0.7357844 @ 0.000036085 0.000029217 0.000029402 -0.000002390 0.000023639 0.000038912 -0.000005210 0.000005020 0.000000452 0.000004021 0.000000460 0.000000289 0.000007833 -0.000006782 0.000000956 -0.000001634 0.000005754 -0.000004851 -0.000008122 -0.000019888 0.000002089 0.000002832 -0.000003653 0.000004354 -0.000035929 -0.000010680 0.000033612 -0.000021112 -0.000037985 -0.000072624 0.000011948 -0.000001809 -0.000010692 0.000010756 0.000008282 -0.000003266 0.000005876 -0.000009472 0.000005254 -0.000000366 -0.000004580 -0.000004463 -0.000000143 -0.000001316 -0.000001503 0.000000415 0.000000955 0.000000395 0.000001295 -0.000000754 -0.000002090 -0.000001010 0.000000114 0.000000155 -0.000003871 -0.000000039 -0.000002516 0.000001303 0.000001920 0.000002427 -0.000001380 -0.000001048 -0.000001460 0.000000174 -0.000000155 0.000000160 0.000003101 0.000011877 0.000001567 0.000002559 0.000002795 -0.000012641 0.000000060 0.000002430 -0.000004037 0.000000817 -0.000003707 -0.000004072 -0.000001265 0.000000116 0.000001837 0.000002595 0.000000486 -0.000003060 -0.000002437 0.000005477 0.000004438 -0.000003473 0.000007196 0.000005712 -0.000000304 0.000002637 0.000003104 -0.000001818 0.000004211 -0.000003553 -0.000001726 -0.000002075 -0.000000737 0.000000352 -0.000002496 -0.000002391 -0.000000615 -0.000005120 0.000000148 0.000000783 -0.000001029 -0.000001308 176.12719999999996 AuxInfo=1/0/N:8,14,11,6,13,4,3,5,12,7,9,10,2,1/CRV:5.3,9.3,12.3,13.1/rA:36OO1CCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;;s1s2s9;s9;s9;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000154381 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:8,14,11,6,13,4,3,5,12,7,9,10,2,1/CRV:5.3,9.3,12.3,13.1/rA:36OO1CCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;;s1s2s9;s9;s9;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21206.inp" -scrdir="/scratch/" chk=000154381-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000035 0.079318 0.028808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.027231e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.6210753190 184 424 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:8,14,11,6,13,4,3,5,12,7,9,10,2,1/CRV:5.3,9.3,12.3,13.1/rA:36OO1CCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;;s1s2s9;s9;s9;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331223 0.000000 3.832000 5.227235 0.000000 5.007256 6.671336 1.545359 0.000000 2.433184 4.247424 1.546935 2.574464 0.000000 6.366007 7.781222 2.580751 1.545674 3.960019 0.000000 1.496451 2.755861 2.546798 3.929822 1.528331 5.127538 0.000000 7.582031 9.181758 3.959061 2.575092 5.149522 1.543988 6.468817 0.000000 2.417475 2.480081 6.247037 7.400556 4.835249 8.781960 3.805967 9.970261 0.000000 1.396268 1.253426 4.989526 6.288355 3.730304 7.566098 2.455025 8.857642 1.531345 0.000000 3.566448 3.017205 7.265995 8.444417 5.910560 9.794194 4.823055 10.997778 1.552643 2.519004 0.000000 3.382870 3.097368 7.049111 8.224433 5.701432 9.566116 4.637261 10.771198 1.524652 2.479591 2.539743 0.000000 4.090109 4.311417 7.558991 8.582016 6.181094 9.960941 5.358444 11.058686 2.550571 3.548893 3.632191 1.357589 0.000000 5.411965 5.390202 8.650439 9.670767 7.369773 10.984261 6.537602 12.079938 3.969159 4.834526 4.911662 2.545870 1.512119 0.000000 4.145483 5.193799 1.110075 2.178883 2.186236 2.811710 2.772820 4.247335 6.491206 5.141305 7.318535 7.409473 8.083398 9.227028 0.000000 4.142281 5.271970 1.109982 2.179357 2.185133 2.804109 2.787058 4.246073 6.489548 5.173450 7.603352 7.082917 7.556489 8.499045 1.776680 0.000000 5.113736 6.961014 2.181188 1.110050 2.797599 2.179832 4.223330 2.804120 7.431266 6.448970 8.607768 8.124877 8.308296 9.317291 3.095377 2.539203 0.000000 5.124328 6.905696 2.180575 1.110016 2.805986 2.179797 4.218288 2.799306 7.441583 6.429769 8.365871 8.419128 8.799466 9.994123 2.530568 3.095229 1.775996 0.000000 2.637681 4.670834 2.186491 2.821665 1.107056 4.258851 2.161778 5.284593 4.873321 3.981811 6.134808 5.542449 5.782689 6.883745 3.102335 2.535155 2.589188 3.156157 0.000000 2.654315 4.603755 2.187288 2.807516 1.107217 4.255574 2.161063 5.271244 4.886391 3.956147 5.790009 5.965921 6.463570 7.773124 2.550059 3.102240 3.118992 2.582675 1.778441 0.000000 6.553384 7.809924 2.809907 2.178730 4.246763 1.109247 5.249039 2.181638 8.951269 7.685341 10.043326 9.585386 9.951759 10.857716 3.140321 2.576053 2.531699 3.093834 4.441545 4.787368 0.000000 6.557402 7.754199 2.804288 2.178523 4.248815 1.109217 5.239510 2.181915 8.955638 7.664080 9.832460 9.831457 10.361543 11.439721 2.578191 3.118815 3.093712 2.535718 4.791949 4.454724 1.774663 0.000000 2.124891 2.639684 2.846077 4.276981 2.201640 5.318286 1.105844 6.713019 4.122528 2.684895 4.821637 5.107863 6.020691 7.235620 2.618168 3.189665 4.809575 4.453510 3.102403 2.532417 5.510376 5.196198 0.000000 2.120580 2.762191 2.832024 4.277222 2.200854 5.306718 1.106123 6.712231 4.126117 2.737856 5.250432 4.621138 5.297704 6.281414 3.145381 2.617518 4.476322 4.805860 2.542659 3.101995 5.193547 5.473617 1.790801 0.000000 8.518868 9.984104 4.778335 3.538441 6.090614 2.203846 7.323205 1.105496 10.925828 9.751150 11.937369 11.706350 12.023757 13.011047 4.936742 4.932412 3.819862 3.816269 6.271856 6.263697 2.529154 2.529324 7.497034 7.490223 0.000000 7.695104 9.433488 4.284008 2.842228 5.306051 2.198242 6.690903 1.106472 10.036238 9.013920 11.166350 10.738169 10.890719 11.840739 4.813853 4.474177 2.618347 3.160753 5.207444 5.485259 2.547675 3.108373 7.101488 6.878560 1.787089 0.000000 7.698791 9.387492 4.280584 2.842148 5.307909 2.198379 6.683692 1.106436 10.040397 8.995983 10.976136 10.960004 11.268916 12.380100 4.465616 4.809563 3.168081 2.613102 5.511317 5.195744 3.108273 2.548395 6.859389 7.094078 1.787022 1.785797 0.000000 2.396457 3.321315 6.107780 7.080807 4.597885 8.542950 3.892329 9.609808 1.103859 2.146042 2.193721 2.158827 2.658970 4.170865 6.458461 6.461762 7.020135 7.028052 4.501896 4.501708 8.793584 8.796839 4.351390 4.372921 10.617236 9.609234 9.612396 0.000000 4.436647 4.050196 8.201070 9.309432 6.783954 10.707471 5.789638 11.855493 2.189227 3.479315 1.103698 2.771933 3.579391 4.749739 8.315497 8.549326 9.397613 9.195088 6.899227 6.616689 10.971947 10.795136 5.869720 6.207404 12.826444 11.968252 11.805570 2.553330 0.000000 3.586716 3.303292 7.026523 8.139161 5.705843 9.478156 4.738298 10.639951 2.207373 2.795599 1.105239 3.504405 4.544731 5.909782 6.975788 7.504665 8.396154 7.935966 6.064396 5.406490 9.834871 9.441128 4.579830 5.361349 11.577837 10.879875 10.523274 2.531081 1.793318 0.000000 4.028020 2.768339 7.586707 8.882684 6.353152 10.143258 5.085335 11.434513 2.195724 2.751135 1.104002 2.809825 4.064648 5.150511 7.545703 7.826361 9.115310 8.882318 6.663219 6.347224 10.321078 10.110645 4.948566 5.364376 12.320103 11.657687 11.470937 3.107515 1.794034 1.788876 0.000000 3.950546 2.971418 7.469380 8.757597 6.243825 10.010658 5.004433 11.299642 2.230107 2.813478 2.847778 1.100523 2.135303 2.793183 7.741544 7.399992 8.726602 9.024410 6.181644 6.602284 9.954302 10.210921 5.345961 4.828116 12.181590 11.317260 11.545334 3.118619 3.146313 3.877847 2.674577 0.000000 4.031740 4.799734 7.387957 8.253361 5.944204 9.694231 5.366670 10.680247 2.762956 3.813156 3.909186 2.119526 1.101555 2.231388 7.987380 7.488750 7.903547 8.388391 5.441493 6.112221 9.763095 10.156765 6.110085 5.455993 11.688078 10.455979 10.826882 2.405773 3.793706 4.646171 4.582843 3.103622 0.000000 5.616299 5.836874 8.492921 9.426640 7.295040 10.693568 6.603889 11.733818 4.605681 5.260050 5.746446 3.273343 2.171285 1.107575 9.170284 8.254888 8.972371 9.829121 6.681472 7.791133 10.497131 11.234392 7.416946 6.249214 12.645086 11.412820 12.098732 4.693771 5.683975 6.686494 6.021055 3.566565 2.596562 0.000000 6.252764 6.286740 9.585960 10.548950 8.248134 11.905499 7.471819 12.949594 4.599010 5.670601 5.344317 3.271371 2.173717 1.107578 10.171583 9.492115 10.163349 10.809965 7.735879 8.562631 11.821842 12.378509 8.156741 7.297059 13.908539 12.679832 13.203745 4.688384 4.955661 6.336909 5.646639 3.564665 2.604233 1.777317 0.000000 5.721404 5.246938 8.945664 10.082274 7.744175 11.329001 6.743484 12.512329 4.218946 4.943502 5.007487 2.695161 2.174220 1.104062 9.441054 8.717518 9.805852 10.461258 7.361355 8.217321 11.142964 11.718962 7.342370 6.378381 13.399599 12.331754 12.858069 4.677206 4.913143 6.070281 5.005179 2.481600 3.137393 1.790413 1.790948 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:8,14,11,6,13,4,3,5,12,7,9,10,2,1/CRV:5.3,9.3,12.3,13.1/rA:36OO1CCCCCCCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6;;s1s2s9;s9;s9;s12;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3252639 0.1709490 0.1597806 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= 8256 NPrTT= 40830 LenC2= 6899 LenP2D= 21817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.22D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.693594482682 -619.701583970954 -0.007989488272 -619.925390815867 -0.223806844913 -619.145047634013 0.780343181854 -620.018399874397 -0.873352240384 -620.084155335006 -0.065755460609 -620.086555401262 -0.002400066256 -620.086796918340 -0.000241517078 -620.086822688978 -0.000025770638 -620.086827610382 -0.000004921405 -620.086932994982 -0.000105384599 -620.086933073357 -0.000000078375 -620.086933074027 -0.000000000670 -620.086933149321 -0.000000075294 -620.086933158252 -0.000000008931 -620.086933158523 -0.000000000271 -620.086933158535 -0.000000000011 -620.086933158537 -0.000000000002 -620.086933159 18 6.168235134673e+02 -3.142846824172e+03 1.056315302228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024940. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.67D+02 5.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 4.17D+01 1.70D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 9.09D-02 3.35D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 1.97D-05 4.39D-04. 46 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 1.10D-09 3.09D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 3.00D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 481 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.204 6.898 137.054 0.745 -4.956 114.166 209.087 10.912 235.237 5.134 -27.771 204.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1486.800S Fri Sep 1 04:39:08 2017 -18.79922 -18.75251 -10.01880 -9.94843 -9.91909 -9.90344 -9.90009 -9.89699 -9.89558 -9.89059 -9.89029 -9.89018 -9.88705 -9.88073 -0.99895 -0.92169 -0.74352 -0.73131 -0.70060 -0.68873 -0.64671 -0.61534 -0.59405 -0.56016 -0.52727 -0.51756 -0.50285 -0.48429 -0.44380 -0.44032 -0.41785 -0.41030 -0.39581 -0.38302 -0.38063 -0.37088 -0.36267 -0.35839 -0.35452 -0.35135 -0.35046 -0.32695 -0.32003 -0.31489 -0.31105 -0.30749 -0.29641 -0.28896 -0.28747 -0.28540 -0.27701 -0.27676 -0.25038 -0.22678 -0.20895 -0.04437 -0.00676 0.05377 0.08121 0.08648 0.09591 0.10203 0.10913 0.11311 0.11941 0.12528 0.13921 0.14115 0.14223 0.14325 0.15108 0.15708 0.16047 0.16795 0.17280 0.17750 0.18007 0.18235 0.18300 0.18540 0.19107 0.19165 0.20262 0.21228 0.21336 0.22145 0.23255 0.24125 0.24549 0.25148 0.25887 0.26019 0.26148 0.26917 0.27592 0.27739 0.28656 0.30135 0.30202 0.31149 0.32056 0.32166 0.32817 0.33970 0.34627 0.35105 0.35941 0.37350 0.38146 0.39908 0.41026 0.42253 0.42542 0.43801 0.44996 0.45925 0.47829 0.48393 0.48836 0.49390 0.51134 0.51979 0.54197 0.56301 0.56915 0.59391 0.61582 0.64831 0.68677 0.71581 0.74596 0.79115 0.83969 0.84468 0.85659 0.86201 0.89438 0.89990 0.93078 0.93820 0.95110 0.97363 0.99214 0.99403 0.99490 1.00477 1.03144 1.04809 1.07470 1.07900 1.08229 1.08909 1.09296 1.10121 1.11447 1.13971 1.14438 1.15117 1.15583 1.17710 1.18315 1.20421 1.23156 1.28282 1.34019 1.36815 1.41815 1.48697 1.68401 1.74641 22.36731 22.46805 22.47967 22.54954 22.58700 22.59918 22.60980 22.63912 22.66215 22.66985 22.67676 22.72734 41.51366 41.55549 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 O O 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 H H H H -0.260222 -0.250162 -0.364280 -0.348733 -0.390113 -0.354827 -0.281059 -0.694141 -0.269335 0.260644 -0.706272 -0.162041 -0.172849 -0.735834 0.190639 0.191369 0.189846 0.189907 0.211414 0.209275 0.195762 0.195618 0.225742 0.224089 0.216720 0.210156 0.210221 0.235197 0.229643 0.221395 0.237348 0.252281 0.219576 0.223928 0.222823 0.226277 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 O O C C C C C C C C C C C C -0.260222 -0.250162 0.017727 0.031020 0.030575 0.036553 0.168772 -0.057044 -0.034139 0.260644 -0.017887 0.090240 0.046727 -0.062805 0.00000 -3.65288020e-01 5.40648705e-01 -5.01207076e-01 1.71204055e+02 6.89842677e+00 1.37053523e+02 7.45220039e-01 -4.95615005e+00 1.14165689e+02 -16.2832 -2.2156 0.0003 0.0006 0.0007 4.4345 6.7973 23.4235 40.8459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.2123 22.3122 40.6692 48.4300 64.4968 71.2321 103.6542 120.5474 128.5218 141.8366 167.3501 187.5072 201.3829 207.6003 220.1343 226.3697 248.8625 273.8879 317.0430 359.0117 417.7665 427.2795 455.0489 523.7943 675.5410 708.7895 724.1348 744.8105 793.6540 804.3463 841.6368 875.0720 880.9284 889.8893 919.6214 962.8052 977.6735 985.3624 1010.8317 1042.9490 1044.6998 1051.0010 1054.4423 1070.5509 1083.9386 1103.6388 1114.6588 1126.9971 1147.6371 1158.5718 1195.0089 1238.1021 1241.9854 1246.4803 1273.7272 1286.3176 1289.3098 1291.2939 1292.0470 1308.7519 1329.3212 1339.9202 1356.9710 1371.7516 1384.0758 1388.3427 1394.4986 1462.1078 1463.5770 1465.9072 1469.9506 1470.6223 1471.8686 1476.1304 1476.9621 1478.3313 1484.8199 1490.1441 1631.5147 1685.6584 2954.2711 2958.9523 2967.1700 2968.8705 2972.1040 2987.9375 2989.2485 2991.0285 3000.5672 3007.5181 3030.0773 3041.2975 3044.3882 3045.1448 3068.4895 3071.8072 3071.8346 3074.5774 3086.3948 3089.5415 3096.5483 3100.9038 3.0149 3.3107 2.1130 3.6935 2.5178 3.6207 1.7909 2.5508 2.1069 2.0702 2.3872 3.1506 2.0293 1.9353 1.1423 1.1225 3.2547 3.4239 4.1964 3.3740 3.2082 3.3996 3.0339 3.3243 3.6598 5.2152 1.0667 1.0931 1.1613 1.9286 3.5428 2.2894 1.2083 1.8169 3.0196 1.6594 1.0918 1.1475 3.8479 2.2281 1.5534 2.5086 2.6810 2.6868 2.1453 2.2783 3.4232 2.8104 1.4624 2.2660 1.5251 1.2851 1.2978 1.3117 1.1201 1.2359 1.1014 1.2300 1.1440 1.4726 1.3599 1.4497 1.6214 1.5771 1.2062 1.2171 1.2388 1.0473 1.0730 1.0733 1.0749 1.0527 1.0515 1.0570 1.0568 1.0547 1.0803 1.0950 9.5622 6.2205 1.0588 1.0590 1.0366 1.0591 1.0363 1.0349 1.0596 1.0979 1.0566 1.1015 1.1038 1.0970 1.0853 1.1043 1.1010 1.0990 1.0934 1.1077 1.0995 1.0980 1.0923 1.0974 0.0002 0.0010 0.0021 0.0051 0.0062 0.0108 0.0113 0.0218 0.0205 0.0245 0.0394 0.0653 0.0485 0.0491 0.0326 0.0339 0.1188 0.1513 0.2485 0.2562 0.3299 0.3657 0.3701 0.5374 0.9840 1.5437 0.3296 0.3573 0.4310 0.7352 1.4786 1.0329 0.5525 0.8477 1.5046 0.9063 0.6149 0.6565 2.3165 1.4279 0.9989 1.6326 1.7563 1.8143 1.4851 1.6350 2.5059 2.1031 1.1348 1.7921 1.2831 1.1607 1.1795 1.2008 1.0707 1.2048 1.0788 1.2084 1.1252 1.4861 1.4158 1.5335 1.7591 1.7485 1.3614 1.3822 1.4193 1.3191 1.3542 1.3589 1.3684 1.3415 1.3421 1.3569 1.3583 1.3581 1.4032 1.4326 14.9965 10.4140 5.4447 5.4630 5.3771 5.5002 5.3936 5.4437 5.5787 5.7869 5.6048 5.8703 5.9709 5.9785 5.9264 6.0333 6.1077 6.1102 6.0787 6.1696 6.1710 6.1753 6.1707 6.2173 0.0108 1.2915 0.1174 0.2635 0.0662 0.7897 0.2659 0.4571 0.0402 0.7332 0.7452 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