Gaussian 09 GINC-KIMIK2019 CBGUSER 000159216 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 292.2008999999998 0 1 AuxInfo=1/0/N:19,23,22,21,20,15,13,18,14,17,16,12,10,11,7,9,5,8,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOOOCCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s7s9;s7;s11;s10;s11;s12s13;s12;s16;s14s17;s14;s16;s17;s20;s21s22;s5;s6;s8;s9;s13;s15;s18;s1;s2;s3;s4;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19570.inp" -scrdir="/scratch/" chk=000159216.chk nprocshared=4 mem=7GB #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 000159216 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 5 31 6 32 8 33 9 34 6 7 24 8 25 10 11 9 26 10 27 13 12 14 15 16 15 28 18 19 29 17 20 18 21 30 35 36 37 22 38 23 39 23 40 41 1.4285 0.9724 1.4258 0.9723 1.4261 0.9724 1.4272 0.9725 1.5375 1.5266 1.0836 1.5234 1.0972 1.4117 1.4396 1.5304 1.0969 1.5149 1.0978 1.3953 1.4243 1.4096 1.4095 1.4449 1.3931 1.0878 1.3929 1.4995 1.0868 1.4155 1.4201 1.3911 1.406 1.0895 1.0864 1.1019 1.0895 1.3983 1.0869 1.3905 1.0886 1.3852 1.086 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 6 8 9 1 1 1 6 6 7 2 2 2 5 5 8 5 5 10 3 3 3 6 6 9 4 4 4 8 8 10 7 7 9 7 7 12 11 11 15 10 10 15 11 11 18 12 12 13 12 12 17 16 16 18 14 14 17 14 14 14 35 35 36 16 16 22 17 17 23 20 20 23 21 21 22 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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119.9458 119.9191 120.1351 119.4343 120.2335 120.3322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 31 31 31 32 32 32 33 33 33 34 34 34 1 1 1 7 7 7 24 24 24 1 1 6 6 24 24 2 2 2 5 5 5 25 25 25 5 5 11 11 5 5 10 10 3 3 3 6 6 6 26 26 26 4 4 8 8 27 27 7 7 9 9 7 7 14 14 7 7 12 12 11 11 16 16 11 11 15 15 10 10 28 28 11 11 19 19 11 11 11 18 18 18 12 12 20 20 12 12 17 17 16 16 21 21 16 16 18 18 16 16 38 38 17 17 39 39 20 20 40 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 6 6 6 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 7 24 5 8 25 6 9 26 8 10 27 2 8 25 2 8 25 2 8 25 10 11 10 11 10 11 3 9 26 3 9 26 3 9 26 9 13 9 13 12 14 12 14 4 10 27 4 10 27 4 10 27 7 13 7 13 7 13 15 28 15 28 15 16 15 16 18 19 18 19 13 29 13 29 17 20 17 20 12 29 12 29 17 30 17 30 35 36 37 35 36 37 18 21 18 21 22 38 22 38 14 30 14 30 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 -55.0209 179.3399 57.9704 -62.6878 174.4328 56.4499 58.6363 -179.283 -61.3294 57.5214 -176.5628 -60.4303 159.9517 -78.764 42.1424 -79.2219 42.0624 162.9688 40.5588 161.8431 -77.2505 107.6243 -71.126 -14.0467 167.203 -129.5519 51.6978 -174.8585 62.9654 -57.1971 63.3589 -58.8172 -178.9797 -57.8779 179.9459 59.7835 3.1078 179.0288 -178.1397 -2.2187 179.9767 -0.0479 1.2326 -178.792 50.3295 -73.9467 167.0075 171.8152 47.539 -71.5068 -66.702 169.0218 49.976 -143.3561 40.7134 -20.2915 163.778 100.1859 -75.7446 1.9107 -177.7425 177.9953 -1.6578 0.1025 179.9454 -179.8741 -0.0312 -179.9321 0.4105 0.0441 -179.6133 -0.4402 179.3258 179.7197 -0.5143 0.0067 179.9558 179.8412 -0.2098 -0.5784 179.644 179.0825 -0.6951 -0.0318 -179.844 179.678 -0.1342 70.8162 -177.2288 -65.9927 -108.876 3.0789 114.315 0.007 179.9816 -179.9462 0.0284 -179.9778 -0.0105 -0.0273 179.94 0.0049 179.8227 -179.9702 -0.1524 -0.0054 -179.9957 179.9692 -0.0211 0.0027 -179.9984 -179.9661 0.0328 -0.0205 -179.9967 179.97 -0.0062 0.0217 179.9979 -179.9771 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13385 LenP2D= 43018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.38D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00566 0.00676 0.00817 0.01140 0.01227 0.01302 0.01353 0.01491 0.01523 0.01570 0.01730 0.01761 0.01805 0.01941 0.01987 0.02048 0.02062 0.02071 0.02101 0.02116 0.02156 0.02190 0.02191 0.02208 0.02252 0.02469 0.03046 0.03358 0.04257 0.04437 0.04793 0.05573 0.05911 0.06352 0.06640 0.06877 0.07248 0.07504 0.07583 0.08174 0.08439 0.11851 0.13580 0.14770 0.15559 0.15806 0.15930 0.15987 0.16000 0.16000 0.16002 0.16004 0.16025 0.16043 0.16119 0.16504 0.17069 0.17776 0.18554 0.19248 0.20399 0.21996 0.22516 0.22732 0.23507 0.23777 0.24602 0.24889 0.24956 0.25059 0.25576 0.27785 0.29299 0.29735 0.30468 0.30854 0.32477 0.33162 0.33653 0.33936 0.34072 0.34150 0.34750 0.34936 0.34975 0.35087 0.35181 0.35263 0.35282 0.35305 0.35345 0.36180 0.36892 0.37911 0.38459 0.39812 0.40391 0.40660 0.41250 0.41792 0.42311 0.42609 0.43464 0.44069 0.45043 0.45367 0.45864 0.46111 0.46346 0.47356 0.47838 0.51127 0.52720 0.52850 0.52983 0.95659 RFO step: Lambda=-4.66166419D-07. 1 2 3 0.00195890 0.00000192 0.00000000 0.00000134 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.86321 1.87922 2.77724 1.87133 2.78522 1.89924 2.77405 1.88740 2.93051 2.87685 2.08376 2.89920 2.10408 2.67610 2.76076 2.90580 2.08109 2.90366 2.08594 2.68242 2.75323 2.78985 2.69608 2.77170 2.62326 2.06662 2.62748 2.88305 2.06436 2.70951 2.70507 2.71054 2.70165 2.07388 2.08408 2.08449 2.09267 2.64843 2.06600 2.64208 2.07209 2.69323 2.07031 2.06981 1.90247 1.91683 1.88228 1.83451 1.86820 1.85880 1.88860 2.01904 1.88087 1.94323 1.94651 1.84190 1.92668 1.94381 1.88822 1.91690 2.04260 2.13504 2.10522 1.95489 1.91087 1.84464 1.90607 1.92991 1.91666 1.89473 1.94549 1.83983 1.98157 1.90257 1.89395 2.17615 2.09665 2.00957 2.05458 2.18494 2.04364 2.08054 2.12896 2.07368 2.10145 2.06466 2.11700 2.08227 2.19991 2.00098 2.12776 2.08969 2.06573 2.07131 2.15980 2.05207 2.06781 2.10391 2.11145 2.17226 2.06743 2.04349 1.95187 1.90755 1.96445 1.87684 1.90329 1.85538 2.11770 2.10539 2.06010 2.10532 2.07419 2.10367 2.10434 2.08869 2.09015 2.08303 2.10461 2.09555 -1.14101 2.97271 0.88181 -1.05101 3.11893 1.04868 -0.60657 1.51043 -2.70937 -0.68925 1.50602 -2.72567 3.00203 -1.22842 0.87989 -1.21309 0.83965 2.94796 0.97407 3.02680 -1.14807 1.73464 -1.37972 -0.33862 2.83021 -2.49341 0.67542 -3.10439 1.05904 -1.05190 1.06379 -1.05597 3.11628 -1.02763 3.13580 1.02487 0.08694 -3.10008 -3.08139 0.01477 3.11376 -0.02086 0.00036 -3.13426 0.82071 -1.35335 2.81640 2.96693 0.79287 -1.32056 -1.19726 2.91187 0.79843 -2.47531 0.70968 -0.32891 2.85609 1.78936 -1.30883 -0.01891 3.10939 3.08142 -0.07347 -0.01142 3.13284 3.12377 -0.01516 -3.14146 0.00763 0.00708 -3.12702 0.00772 -3.13187 -3.13646 0.00713 0.01015 -3.13385 -3.12878 0.01041 0.00759 -3.13597 -3.12031 0.01932 0.00621 -3.13377 3.14114 0.00116 0.90966 2.98585 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0.00130 0.00130 0.00128 0.00128 0.00082 0.00115 0.00084 0.00117 0.00003 0.00003 0.00003 0.00004 0.00014 -0.00001 -0.00009 -0.00023 -0.00127 -0.00137 -0.00131 -0.00103 -0.00113 -0.00107 0.00002 0.00002 -0.00029 -0.00028 -0.00010 0.00021 0.00023 0.00053 -0.00050 -0.00035 -0.00050 -0.00036 0.00013 0.00008 0.00014 0.00009 -0.00001 0.00010 -0.00031 -0.00020 0.00009 -0.00004 0.00014 0.00000 -0.00015 -0.00001 -0.00026 -0.00013 2.86251 1.87927 2.77732 1.87132 2.78515 1.89883 2.77420 1.88763 2.93066 2.87707 2.08377 2.89899 2.10411 2.67619 2.76074 2.90617 2.08105 2.90363 2.08596 2.68241 2.75324 2.79007 2.69603 2.77172 2.62325 2.06664 2.62744 2.88307 2.06437 2.70947 2.70506 2.71060 2.70168 2.07389 2.08412 2.08456 2.09260 2.64841 2.06603 2.64207 2.07209 2.69330 2.07032 2.06981 1.90258 1.91679 1.88236 1.83381 1.86868 1.85870 1.88873 2.01890 1.88082 1.94295 1.94641 1.84158 1.92668 1.94421 1.88838 1.91675 2.04249 2.13525 2.10511 1.95487 1.91098 1.84446 1.90619 1.92989 1.91665 1.89452 1.94582 1.83961 1.98172 1.90265 1.89377 2.17628 2.09665 2.00943 2.05463 2.18499 2.04355 2.08058 2.12902 2.07359 2.10152 2.06451 2.11708 2.08227 2.19991 2.00098 2.12767 2.08965 2.06586 2.07132 2.15978 2.05208 2.06780 2.10393 2.11144 2.17228 2.06741 2.04349 1.95170 1.90749 1.96472 1.87687 1.90326 1.85531 2.11768 2.10539 2.06012 2.10530 2.07413 2.10375 2.10437 2.08870 2.09012 2.08301 2.10467 2.09550 -1.14093 2.97273 0.88214 -1.04991 3.11981 1.04992 -0.60809 1.50912 -2.71074 -0.68772 1.50783 -2.72403 3.00234 -1.22832 0.88015 -1.21264 0.83988 2.94836 0.97401 3.02654 -1.14817 1.73404 -1.38016 -0.33967 2.82932 -2.49406 0.67492 -3.10353 1.05969 -1.05130 1.06474 -1.05522 3.11698 -1.02702 3.13620 1.02521 0.08817 -3.09901 -3.08031 0.01570 3.11398 -0.02096 0.00074 -3.13420 0.82018 -1.35427 2.81554 2.96653 0.79208 -1.32129 -1.19762 2.91112 0.79774 -2.47569 0.70945 -0.32918 2.85597 1.78917 -1.30887 -0.02007 3.10823 3.08012 -0.07477 -0.01289 3.13140 3.12259 -0.01631 -3.14046 0.00888 0.00775 -3.12610 0.00902 -3.13057 -3.13518 0.00841 0.01097 -3.13270 -3.12794 0.01158 0.00762 -3.13594 -3.12027 0.01935 0.00635 -3.13377 3.14105 0.00093 0.90839 2.98448 -1.24139 -2.22577 -0.14968 1.90763 0.00310 3.13920 -3.13654 -0.00044 -3.13971 0.00244 -0.00017 -3.14121 -0.01200 3.12814 3.13511 -0.00794 0.00078 -3.14042 3.13674 -0.00445 0.00046 -3.14142 3.14152 -0.00037 -0.00048 3.14154 3.14071 -0.00046 -0.00013 3.14103 -3.14144 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000032 0.009238 0.001959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.526976e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 5 31 6 32 8 33 9 34 6 7 24 8 25 10 11 9 26 10 27 13 12 14 15 16 15 28 18 19 29 17 20 18 21 30 35 36 37 22 38 23 39 23 40 41 1.5151 0.9944 1.4696 0.9903 1.4739 1.005 1.468 0.9988 1.5508 1.5224 1.1027 1.5342 1.1134 1.4161 1.4609 1.5377 1.1013 1.5366 1.1038 1.4195 1.4569 1.4763 1.4267 1.4667 1.3882 1.0936 1.3904 1.5256 1.0924 1.4338 1.4315 1.4344 1.4297 1.0975 1.1029 1.1031 1.1074 1.4015 1.0933 1.3981 1.0965 1.4252 1.0956 1.0953 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 5 6 8 9 1 1 1 6 6 7 2 2 2 5 5 8 5 5 10 3 3 3 6 6 9 4 4 4 8 8 10 7 7 9 7 7 12 11 11 15 10 10 15 11 11 18 12 12 13 12 12 17 16 16 18 14 14 17 14 14 14 35 35 36 16 16 22 17 17 23 20 20 23 21 21 22 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 31 32 33 34 6 7 24 7 24 24 5 8 25 8 25 25 10 11 11 6 9 26 9 26 26 8 10 27 10 27 27 9 13 13 12 14 14 15 16 16 15 28 28 18 19 19 13 29 29 17 20 20 18 21 21 17 30 30 35 36 37 36 37 37 22 38 38 23 39 39 23 40 40 22 41 41 109.0034 109.8263 107.8468 105.1095 107.0401 106.5013 108.2091 115.6823 107.7657 111.3388 111.5267 105.5331 110.3905 111.3723 108.187 109.8302 117.0326 122.3288 120.62 112.0067 109.4847 105.6902 109.2097 110.5757 109.8165 108.5598 111.4683 105.4145 113.5354 109.009 108.5154 124.6843 120.1293 115.14 117.7187 125.1881 117.0921 119.2062 121.9803 118.8134 120.4041 118.2965 121.295 119.3051 126.0456 114.648 121.9119 119.7302 118.3579 118.6773 123.7476 117.575 118.4769 120.5449 120.9774 124.4614 118.4551 117.0833 111.8337 109.2944 112.5544 107.5351 109.0502 106.3053 121.3353 120.6298 118.0349 120.6258 118.8426 120.5316 120.5699 119.673 119.7571 119.349 120.5851 120.0659 -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|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 31 31 31 32 32 32 33 33 33 34 34 34 1 1 1 7 7 7 24 24 24 1 1 6 6 24 24 2 2 2 5 5 5 25 25 25 5 5 11 11 5 5 10 10 3 3 3 6 6 6 26 26 26 4 4 8 8 27 27 7 7 9 9 7 7 14 14 7 7 12 12 11 11 16 16 11 11 15 15 10 10 28 28 11 11 19 19 11 11 11 18 18 18 12 12 20 20 12 12 17 17 16 16 21 21 16 16 18 18 16 16 38 38 17 17 39 39 20 20 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 5 5 5 6 6 6 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 7 24 5 8 25 6 9 26 8 10 27 2 8 25 2 8 25 2 8 25 10 11 10 11 10 11 3 9 26 3 9 26 3 9 26 9 13 9 13 12 14 12 14 4 10 27 4 10 27 4 10 27 7 13 7 13 7 13 15 28 15 28 15 16 15 16 18 19 18 19 13 29 13 29 17 20 17 20 12 29 12 29 17 30 17 30 35 36 37 35 36 37 18 21 18 21 22 38 22 38 14 30 14 30 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 -65.3751 170.3235 50.5238 -60.2183 178.7013 60.0847 -34.7538 86.541 -155.2357 -39.4912 86.2884 -156.1695 172.0034 -70.3836 50.4141 -69.5048 48.1082 168.9059 55.81 173.423 -65.7793 99.3875 -79.0519 -19.4016 162.159 -142.8618 38.6988 -177.8685 60.6784 -60.2693 60.9507 -60.5024 178.5499 -58.8787 179.6681 58.7205 4.9815 -177.6216 -176.5508 0.846 178.4051 -1.195 0.0204 -179.5797 47.0231 -77.5413 161.3677 169.9928 45.4284 -75.6627 -68.598 166.8376 45.7466 -141.825 40.6619 -18.845 163.642 102.5225 -74.9905 -1.0835 178.1551 176.5521 -4.2093 -0.6543 179.4987 178.9786 -0.8684 -179.9921 0.4371 0.4055 -179.1652 0.4424 -179.4432 -179.7057 0.4087 0.5815 -179.5562 -179.266 0.5963 0.435 -179.6779 -178.7804 1.1067 0.3558 -179.5515 179.9739 0.0666 52.1198 171.0766 -71.0513 -127.4683 -8.5115 109.3606 0.1769 179.8617 -179.694 -0.0091 -179.8864 0.1279 -0.0227 -180.0084 -0.6593 179.2492 179.6573 -0.4343 0.0371 -179.9372 179.714 -0.2603 0.0272 -179.9958 180.0132 -0.0098 -0.0329 179.9998 179.941 -0.0263 0.0011 179.9685 -179.9759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:19,23,22,21,20,15,13,18,14,17,16,12,10,11,7,9,5,8,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOOOCCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s7s9;s7;s11;s10;s11;s12s13;s12;s16;s14s17;s14;s16;s17;s20;s21s22;s5;s6;s8;s9;s13;s15;s18;s1;s2;s3;s4;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634805 0.000000 2.842840 3.648338 0.000000 4.770869 4.250902 2.742105 0.000000 1.428509 2.427417 2.954288 4.223539 0.000000 2.414540 1.425809 2.409428 3.747766 1.537528 0.000000 2.381860 3.191119 3.357228 3.673487 1.526579 2.590160 0.000000 3.109079 2.402842 1.426130 2.404956 2.534105 1.523388 2.934295 0.000000 3.810965 2.914496 2.432546 1.427180 2.981653 2.509401 2.566594 1.530401 0.000000 3.376942 3.372919 3.110492 2.425078 2.540222 2.905964 1.411662 2.550987 1.514944 0.000000 3.079701 4.401383 4.631897 4.833931 2.572775 3.914441 1.439623 4.364702 3.880031 2.470568 0.000000 4.376183 5.447553 5.489193 5.062703 3.882822 5.066868 2.486179 5.234453 4.383410 2.870114 1.424292 0.000000 4.553607 4.610950 4.259071 2.838175 3.815327 4.292838 2.416096 3.820308 2.502577 1.395326 2.806333 2.456692 0.000000 3.163998 4.971196 5.420526 6.099150 2.966445 4.476432 2.496272 5.249257 5.062361 3.773395 1.409569 2.418434 4.215450 0.000000 4.940978 5.486399 5.290525 4.193836 4.321851 5.170222 2.795273 4.967282 3.798121 2.427934 2.416712 1.409471 1.393105 3.692450 0.000000 5.409226 6.720725 6.828119 6.464367 5.065223 6.371243 3.811356 6.644143 5.828167 4.314989 2.492734 1.444908 3.785078 2.804188 2.500464 0.000000 5.420418 7.067638 7.350479 7.438147 5.240316 6.690630 4.302424 7.220190 6.649281 5.157434 2.862802 2.468102 4.924632 2.420748 3.773685 1.415527 0.000000 4.443412 6.296566 6.730120 7.268208 4.358380 5.866767 3.780526 6.611599 6.315467 4.927553 2.457099 2.809940 5.080874 1.392922 4.218830 2.425938 1.391103 0.000000 2.702790 4.740211 5.399832 6.653642 2.757047 4.194889 3.089045 5.271006 5.499222 4.499428 2.607254 3.855425 5.280860 1.499494 5.020406 4.289023 3.694590 2.372734 0.000000 6.737449 7.895588 7.894065 7.165189 6.377784 7.600105 5.022128 7.716702 6.724432 5.252791 3.820524 2.536706 4.398172 4.221763 3.005093 1.420094 2.406408 3.689976 5.699628 0.000000 6.708254 8.419162 8.718071 8.786130 6.602352 8.070033 5.707974 8.623787 8.039078 6.538740 4.268401 3.765767 6.203075 3.697266 4.954912 2.456044 1.405954 2.414416 4.776377 2.766498 0.000000 7.806843 9.120895 9.177213 8.555005 7.533149 8.834181 6.266601 9.039794 8.099284 6.613416 4.961989 3.815704 5.795930 5.062074 4.402950 2.470509 2.795416 4.186146 6.450357 1.398287 2.396935 0.000000 7.795346 9.353218 9.544197 9.281760 7.630495 9.041323 6.555333 9.442210 8.679448 7.165667 5.143286 4.296143 6.572002 4.854191 5.213036 2.851931 2.433982 3.693791 6.064815 2.409888 1.390524 1.385161 0.000000 2.097529 2.421739 3.960477 5.136061 1.083606 2.064408 2.155263 3.380720 3.796475 3.298249 2.812220 4.174253 4.468414 2.832861 4.804766 5.194103 5.167795 4.149919 2.325582 6.551984 6.464034 7.611977 7.575310 0.000000 2.536152 2.042668 2.636982 4.541280 2.167315 1.097189 3.499939 2.147609 3.456254 3.935791 4.725584 5.972717 5.330831 5.062433 6.176228 7.216235 7.395280 6.436066 4.479641 8.497828 8.741407 9.686611 9.795321 2.507032 0.000000 4.061650 2.649357 2.036940 2.693737 3.489465 2.168767 3.976227 1.096864 2.146628 3.468374 5.414906 6.247281 4.632952 6.293696 5.874605 7.671639 8.276857 7.664182 6.240266 8.706116 9.682339 10.047587 10.486062 4.200714 2.489950 0.000000 4.566171 2.677135 3.359569 2.041699 3.488904 2.838037 3.109263 2.156915 1.097772 2.110544 4.351343 4.786426 2.864893 5.521998 4.138791 6.201705 7.048285 6.747032 5.958502 7.042803 8.419601 8.413026 9.025191 4.067777 3.809506 2.404478 0.000000 5.441329 5.147010 4.634651 2.567520 4.699237 4.916951 3.410904 4.175748 2.702415 2.162345 3.893427 3.422616 1.087818 5.302079 2.135779 4.635741 5.873155 6.132092 6.354835 5.009423 7.088472 6.393655 7.313708 5.390674 5.950590 4.801510 2.910033 0.000000 5.998819 6.461655 6.193532 4.781012 5.406374 6.204056 3.880059 5.893633 4.612889 3.380822 3.421366 2.182939 2.110547 4.593772 1.086810 2.764425 4.168005 4.893136 5.992986 2.714130 5.139649 4.059632 5.102725 5.876147 7.224439 6.740989 4.874410 2.387375 0.000000 4.928559 6.918795 7.450336 8.227068 4.983619 6.492826 4.661904 7.374292 7.226339 5.898888 3.444405 3.899449 6.144666 2.167062 5.308366 3.403271 2.132797 1.089542 2.518520 4.538764 2.606474 4.780247 3.994600 4.633538 6.929249 8.410837 7.656268 7.204991 5.967471 0.000000 0.972429 3.714796 3.128191 5.374431 1.957475 2.524232 3.230027 3.406794 4.396289 4.189185 3.952993 5.297383 5.439985 3.855178 5.882956 6.290038 6.186107 5.091777 3.046004 7.645258 7.427663 8.675423 8.581230 2.335057 2.220133 4.188095 5.078932 6.292061 6.949206 5.425028 0.000000 3.757235 0.972255 4.346209 5.180864 2.600536 1.954892 3.560012 3.242088 3.811549 4.041528 4.572362 5.719719 5.258706 4.880604 5.963494 6.874102 7.041330 6.149962 4.433548 8.110877 8.337479 9.253633 9.354717 2.186992 2.254649 3.517859 3.590115 5.895821 6.961827 6.645594 3.695671 0.000000 2.905912 3.828367 0.972383 3.637499 3.236706 2.549598 3.989169 1.953512 3.266697 3.960699 5.235790 6.228156 5.177308 5.835517 6.158905 7.523987 7.912346 7.157795 5.569006 8.659272 9.262872 9.903831 10.174411 4.127906 2.349468 2.277238 4.077946 5.592006 7.096861 7.772196 2.881549 4.402288 0.000000 5.305135 4.377134 2.937402 0.972464 4.753149 3.978075 4.433164 2.532162 1.954310 3.255748 5.683958 5.990838 3.753076 6.904551 5.129255 7.405333 8.354548 8.123532 7.336730 8.115999 9.715284 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|41 H 1S|2S 1.13234 0.85940 0.94721 0.91902 1.25012 1.13044 1.07591 0.42886 0.31871 0.33090 1.13228 0.85950 0.94082 0.90917 1.33786 1.12805 1.00208 0.51260 0.33863 0.25202 1.13230 0.85945 0.94506 0.91648 1.26390 1.17895 1.01693 0.43092 0.35868 0.28008 1.13229 0.85949 0.94357 0.90944 1.05749 1.14382 1.26278 0.27342 0.38521 0.45154 1.17433 0.81380 0.73481 0.64129 0.90484 0.90659 0.78180 0.02613 0.18323 0.02347 1.17438 0.81387 0.73701 0.62659 0.91781 0.93270 0.72632 0.10324 0.19238 0.10632 1.17431 0.81364 0.74588 0.46990 0.90471 0.90116 0.79553 -0.09046 -0.06028 0.21506 1.17434 0.81397 0.73857 0.58490 0.94696 0.90388 0.73534 0.22146 0.08569 -0.02543 1.17431 0.81395 0.73882 0.58275 0.90381 0.79248 0.90427 0.13894 0.06488 0.11721 1.17432 0.81371 0.75611 0.41931 0.90601 0.93699 0.77176 -0.11584 -0.22512 0.21468 1.17425 0.81364 0.74915 0.47008 0.92526 0.92904 0.79128 -0.11139 -0.01019 0.21408 1.17427 0.81369 0.75208 0.43653 0.92268 0.93168 0.78274 -0.18719 -0.17464 0.21562 1.17431 0.81392 0.74916 0.56622 0.93150 0.95405 0.75749 0.08830 0.17510 0.23431 1.17431 0.81370 0.75320 0.39320 0.93530 0.91271 0.76398 -0.08554 -0.28077 0.18953 1.17432 0.81391 0.74836 0.56573 0.93968 0.93750 0.75863 0.15149 0.11521 0.24210 1.17427 0.81370 0.75113 0.44747 0.92131 0.92791 0.78621 -0.08705 -0.08909 0.21283 1.17426 0.81368 0.75971 0.38460 0.94326 0.94047 0.77410 -0.10527 -0.40506 0.19552 1.17432 0.81378 0.74898 0.58302 0.93313 0.93593 0.77378 0.36860 0.25039 0.25938 1.17412 0.81414 0.72153 0.74819 0.94131 0.87776 0.94191 0.27821 0.20255 0.23826 1.17434 0.81397 0.75106 0.53892 0.92572 0.94153 0.76017 0.03338 0.18244 0.24630 1.17433 0.81395 0.75168 0.54842 0.92604 0.94476 0.76505 0.08068 0.21743 0.25232 1.17436 0.81407 0.75346 0.51516 0.93155 0.93755 0.76373 0.05945 0.07075 0.24630 1.17436 0.81408 0.75399 0.52002 0.94780 0.92893 0.75808 0.15433 -0.03732 0.24166 0.52997 0.28862 0.52576 0.26436 0.52525 0.25763 0.51896 0.23490 0.51686 0.22004 0.52273 0.24932 0.52109 0.23899 0.50261 0.17756 0.49831 0.15773 0.50132 0.16901 0.49868 0.15786 0.51008 0.20795 0.51973 0.21724 0.52060 0.27290 0.52310 0.25010 0.52117 0.23301 0.52070 0.24732 0.52144 0.24440 2.9065 4.0795 2.2994 5.5116 -104.8144 -114.1499 -144.0093 13.0633 3.2249 -2.7324 16.1768 6.8413 -23.0181 13.0633 3.2249 -2.7324 52.1718 9.3669 3.6900 14.4524 21.3324 -16.4714 -0.8665 13.2515 11.1616 -12.1376 -6374.1555 -1924.4150 -464.9023 19.5410 -115.2202 74.7088 -22.8189 -2.7451 15.1485 -1309.2802 -1448.4033 -413.4777 -69.7810 29.5401 51.5721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:19,23,22,21,20,15,13,18,14,17,16,12,10,11,7,9,5,8,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOOOCCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s7s9;s7;s11;s10;s11;s12s13;s12;s16;s14s17;s14;s16;s17;s20;s21s22;s5;s6;s8;s9;s13;s15;s18;s1;s2;s3;s4;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.783029 0.000000 2.735222 3.726928 0.000000 4.652834 4.219866 2.731974 0.000000 1.515146 2.497452 3.011216 4.241844 0.000000 2.465278 1.469650 2.494124 3.782213 1.550759 0.000000 2.433841 3.162158 3.472232 3.743788 1.522365 2.601675 0.000000 3.045033 2.391906 1.473875 2.440563 2.548068 1.534189 2.996101 0.000000 3.742443 2.832412 2.459407 1.467967 2.986027 2.504120 2.615892 1.537683 0.000000 3.322721 3.266886 3.171015 2.483335 2.506532 2.876344 1.416133 2.571459 1.536550 0.000000 3.229228 4.381690 4.786871 4.919580 2.613555 3.951772 1.460930 4.451965 3.944271 2.499454 0.000000 4.490291 5.372139 5.602053 5.081232 3.918394 5.080449 2.497414 5.281003 4.391437 2.860780 1.456949 0.000000 4.527233 4.507466 4.297720 2.831913 3.824706 4.285652 2.457308 3.833737 2.495815 1.419476 2.872966 2.460965 0.000000 3.494044 5.086919 5.686001 6.274002 3.126933 4.627372 2.607609 5.442483 5.221305 3.883370 1.476325 2.502279 4.346868 0.000000 4.984814 5.389784 5.363719 4.186731 4.353034 5.176269 2.833080 4.996035 3.793753 2.436477 2.487315 1.426704 1.388169 3.812428 0.000000 5.624869 6.691407 6.990742 6.485352 5.167678 6.439231 3.863354 6.730301 5.854014 4.326287 2.556861 1.466722 3.780320 2.907030 2.490749 0.000000 5.742376 7.122504 7.584621 7.514212 5.402295 6.824602 4.385273 7.370040 6.729365 5.203793 2.926524 2.495084 4.955037 2.499517 3.790643 1.433810 0.000000 4.789586 6.387284 6.972261 7.367786 4.514433 6.006679 3.844924 6.770671 6.410646 4.971143 2.474304 2.821683 5.124037 1.390404 4.248290 2.464623 1.434353 0.000000 3.134116 4.956318 5.702408 6.865803 2.967618 4.402540 3.216196 5.505434 5.695381 4.630053 2.675413 3.953576 5.432276 1.525647 5.156818 4.423936 3.828458 2.455634 0.000000 6.913675 7.807656 8.001835 7.110323 6.454972 7.627556 5.053205 7.748604 6.688729 5.225456 3.884384 2.555996 4.337791 4.337043 2.950195 1.431462 2.450528 3.758927 5.849947 0.000000 7.078593 8.502910 8.982153 8.868024 6.800542 8.237343 5.814914 8.798647 8.132682 6.601288 4.355872 3.813716 6.238675 3.790856 4.976886 2.486611 1.429651 2.492426 4.935085 2.823265 0.000000 8.032417 9.058231 9.311206 8.505121 7.637451 8.887127 6.308816 9.091728 8.074209 6.594093 5.026129 3.832939 5.739208 5.168121 4.351438 2.469789 2.824990 4.259282 6.605103 1.401487 2.437051 0.000000 8.112014 9.375853 9.758856 9.307395 7.794870 9.164926 6.639310 9.568768 8.724170 7.196934 5.225765 4.336552 6.570551 4.955095 5.207246 2.870756 2.456665 3.770173 6.224584 2.455006 1.398130 1.425195 0.000000 2.134411 2.691857 4.033404 5.266361 1.102677 2.159692 2.180636 3.479806 3.928279 3.361906 2.813565 4.223477 4.579772 2.862049 4.903941 5.290830 5.278597 4.211419 2.330281 6.651897 6.609758 7.725070 7.714393 0.000000 2.598234 2.130698 2.749011 4.604804 2.173118 1.113434 3.520398 2.180009 3.477540 3.930722 4.771879 6.009812 5.348473 5.212302 6.208243 7.315352 7.560570 6.599588 4.677377 8.563482 8.947271 9.782192 9.961253 2.510836 0.000000 4.001004 2.641635 2.064704 2.759334 3.508181 2.180389 4.040425 1.101268 2.173801 3.503404 5.501062 6.292551 4.655718 6.482826 5.905134 7.751145 8.420850 7.820322 6.471341 8.726199 9.849952 10.085655 10.601852 4.317301 2.514714 0.000000 4.579660 2.603168 3.387410 2.057856 3.556769 2.865122 3.198762 2.165323 1.103833 2.157929 4.445874 4.810735 2.872432 5.713844 4.143298 6.234108 7.141512 6.868405 6.197251 7.000262 8.521116 8.378618 9.068253 4.311856 3.848853 2.410174 0.000000 5.334481 4.998551 4.566012 2.459888 4.669589 4.856578 3.435208 4.109809 2.627160 2.163937 3.966201 3.456775 1.093608 5.440185 2.167981 4.658309 5.924187 6.190029 6.503636 4.975368 7.143614 6.359027 7.333942 5.493717 5.911182 4.745885 2.852361 0.000000 6.035426 6.371638 6.272136 4.791736 5.444350 6.222514 3.925221 5.937747 4.630535 3.416086 3.479778 2.185102 2.135637 4.685239 1.092413 2.696440 4.122560 4.879219 6.107874 2.577977 5.084637 3.923102 5.014554 5.984656 7.268180 6.789862 4.895452 2.475322 0.000000 5.331632 7.067351 7.729321 8.351786 5.173396 6.674677 4.742432 7.568541 7.348595 5.959945 3.467079 3.919005 6.200768 2.142830 5.345520 3.443554 2.166826 1.097453 2.584218 4.615119 2.681415 4.864081 4.075020 4.705442 7.137957 8.604427 7.808273 7.273741 5.956142 0.000000 0.994439 3.992043 3.123974 5.369378 2.065388 2.679609 3.298424 3.457688 4.434422 4.203768 4.063377 5.397268 5.470677 4.091172 5.950087 6.475792 6.455189 5.366338 3.365513 7.805241 7.746813 8.877321 8.858790 2.344517 2.386081 4.244957 5.198041 6.254829 7.010360 5.753339 0.000000 4.013886 0.990264 4.492002 5.162053 2.693020 2.031677 3.496260 3.273886 3.737190 3.910236 4.498736 5.591258 5.121301 4.944238 5.819893 6.792725 7.048490 6.201150 4.627105 7.974463 8.376924 9.143676 9.330595 2.465921 2.408019 3.553291 3.507887 5.724647 6.816489 6.765557 4.090805 0.000000 1.852990 3.891336 1.005034 3.306441 2.493960 2.501359 3.002826 2.022462 2.848745 3.060391 4.168832 5.086635 4.209859 4.922488 5.067505 6.400679 6.869338 6.187206 4.890851 7.488161 8.243736 8.740407 9.084121 3.498346 2.734919 2.864708 3.850348 4.683301 6.023575 6.893135 2.346909 4.508958 0.000000 4.288739 4.570950 2.129754 0.998767 4.210244 3.820370 3.879745 2.409075 1.979094 2.836043 5.056206 5.328548 3.321934 6.317377 4.570139 6.713450 7.658713 7.433622 6.808324 7.400426 9.011992 8.769896 9.506835 5.295906 4.486127 2.795299 2.833128 3.104492 5.216463 8.372293 4.965908 5.490603 2.709241 0.000000 2.279302 4.829179 4.985058 6.505032 2.586073 3.983883 3.148635 5.009249 5.417407 4.516211 2.972811 4.329606 5.466055 2.189842 5.383582 4.985425 4.542865 3.247710 1.102850 6.401487 5.694870 7.241283 6.944699 2.170874 4.104709 5.969748 6.057161 6.487998 6.383251 3.427314 2.397925 4.618464 4.110160 6.304826 0.000000 4.035392 6.003785 6.694394 7.923760 4.047328 5.460762 4.274011 6.579108 6.785239 5.678095 3.546177 4.650265 6.386487 2.157886 5.960661 4.817400 3.915734 2.485828 1.103063 6.191356 4.760677 6.737916 6.130603 3.369739 5.643639 7.540188 7.294375 7.470930 6.833254 2.130591 4.147502 5.600366 5.835035 7.832083 1.779345 0.000000 3.460225 4.406396 5.851760 6.980281 2.911273 4.116443 3.387603 5.414394 5.672679 4.759968 3.102477 4.416776 5.670788 2.202265 5.524296 4.983107 4.460541 3.146743 1.107396 6.393040 5.560815 7.181204 6.830312 1.961694 4.345749 6.275928 6.007187 6.710684 6.503905 3.253858 3.555844 3.896929 5.162835 7.022879 1.799959 1.768891 0.000000 7.195095 7.843007 7.907930 6.671035 6.688470 7.705928 5.201248 7.632717 6.425282 5.072207 4.265943 2.817127 3.955530 5.013383 2.644275 2.199783 3.453362 4.657290 6.538318 1.093283 3.915918 2.144702 3.431598 7.021935 8.704065 8.548986 6.686051 4.381358 1.906997 5.590385 8.136826 8.123498 7.508644 7.026571 7.004148 7.005250 7.034068 0.000000 7.420043 8.985134 9.547960 9.675986 7.217529 8.696865 6.414353 9.390885 8.861397 7.349360 4.964148 4.675592 7.133749 4.099982 5.934058 3.470007 2.181436 2.710287 4.964281 3.919659 1.096500 3.438595 2.171336 6.894840 9.308794 10.446186 9.265442 8.086850 6.127888 2.433185 7.980310 8.761118 8.752750 9.774995 5.762444 4.551132 5.582328 5.012406 0.000000 9.001384 9.922678 10.112697 9.096263 8.596771 9.788289 7.214577 9.894729 8.784572 7.355751 6.001415 4.717432 6.360413 6.239602 4.997749 3.457674 3.920548 5.354824 7.691015 2.164401 3.428231 1.095561 2.186628 8.734411 10.718924 10.858988 9.049876 6.838623 4.363487 5.942637 9.873266 10.051332 9.590741 9.393610 8.309852 7.832985 8.254749 2.457731 4.344276 0.000000 9.124198 10.428529 10.830374 10.389752 8.840479 10.228405 7.718581 10.657486 9.819151 8.292221 6.293418 5.431838 7.649059 5.924365 6.277829 3.966008 3.453263 4.660401 7.105983 3.443952 2.170901 2.189741 1.095295 8.715318 11.003869 11.693067 10.154529 8.385960 6.021735 4.778884 9.841318 10.347983 10.136958 10.582581 7.847543 6.893431 7.708430 4.326270 2.512473 2.517687 0.000000 0.5548176 0.1636160 0.1374563 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= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13359 LenP2D= 42856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.48D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1033.93583449436 -1034.02099425833 -0.085159763972 -1034.30929145165 -0.288297193315 -1034.32923430577 -0.019942854116 -1034.33384226803 -0.004607962266 -1034.33484427860 -0.001002010567 -1034.33489235283 -0.000048074226 -1034.33490259833 -0.000010245507 -1034.33519570394 -0.000293105608 -1034.33519584298 -0.000000139036 -1034.33519610077 -0.000000257797 -1034.33519650739 -0.000000406612 -1034.33519651944 -0.000000012059 -1034.33519652072 -0.000000001273 -1034.33519652089 -0.000000000174 -1034.33519652086 0.000000000030 -1034.33519652090 -0.000000000042 -1034.33519652 17 1.030918591365e+03 -6.298444349684e+03 2.291804628241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14350128e+00 1.60501352e+00 9.04636301e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006463163 -0.000896389 -0.023226747 0.008551229 -0.018779976 0.020485544 -0.010423317 -0.015281597 -0.019932730 -0.014947829 -0.023093251 -0.014972740 0.010147562 -0.025393203 0.002799770 -0.003057638 -0.009551408 -0.008350405 0.008518881 -0.003165626 0.000417026 0.002040775 0.002203448 0.017916351 -0.003749897 0.014127566 0.001936780 0.007856214 0.017636479 -0.002158149 0.017648728 -0.006766128 0.001972712 0.001230247 -0.009726339 -0.000565967 -0.013626956 -0.013640357 0.000750336 -0.024978986 0.050341292 -0.003019330 0.002820135 -0.012973247 0.001085898 -0.007591372 -0.013532077 0.000227916 -0.015159788 -0.004389122 -0.000533407 0.022232249 0.001936060 0.000764734 -0.017081710 0.030410859 0.002638897 0.000874775 -0.011500040 0.000503463 -0.018385663 0.000731434 -0.000560898 0.010938721 -0.021984220 0.001208417 -0.011980636 0.022385863 -0.001194438 -0.009401271 0.012054056 0.008961417 0.004832560 0.010950284 -0.010378940 0.009469404 -0.001127674 0.012048150 0.003811800 0.007202296 0.011517463 0.004804917 -0.002727165 -0.001892624 -0.006320031 -0.002318304 0.000046781 0.001215713 0.003463749 -0.000118194 0.010132395 0.016337199 -0.004505637 -0.003825221 0.011406899 0.011942788 0.007442208 0.012155284 -0.008091151 0.015568636 -0.005498855 -0.001039350 0.016054018 -0.005899025 -0.000325597 -0.011273772 -0.001986241 0.001596662 0.015069006 -0.000645842 0.002248537 0.005097780 -0.004629044 0.000223495 0.001767125 0.006336004 -0.000187202 -0.003064471 -0.005710717 0.000072345 -0.006793360 0.001537074 -0.000311974 0.050341292 0.011527235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1034.39726047084 -1034.39741567993 -0.000155209093 -1034.39741088931 0.000004790623 -1034.39741770819 -0.000006818884 -1034.39750844791 -0.000090739716 -1034.39750892507 -0.000000477165 -1034.39750879229 0.000000132785 -1034.39750939472 -0.000000602430 -1034.39750940172 -0.000000006999 -1034.39750940253 -0.000000000810 -1034.39750940258 -0.000000000052 -1034.39750940254 0.000000000038 -1034.39750940254 0.000000000002 -1034.39750940 13 1.029351628085e+03 -6.247209235000e+03 2.266619134826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800689 -18.785264 -18.758426 -18.745252 -9.980531 -9.976750 -9.955669 -9.947496 -9.930929 -9.927271 -9.925239 -9.922743 -9.920000 -9.916769 -9.916272 -9.909109 -9.908840 -9.908039 -9.907992 -9.906063 -9.904689 -9.899917 -9.899730 -0.967071 -0.950604 -0.934890 -0.906768 -0.806774 -0.779711 -0.747948 -0.736541 -0.701967 -0.696678 -0.680371 -0.663563 -0.653710 -0.623586 -0.587138 -0.579362 -0.561949 -0.548205 -0.540400 -0.514990 -0.495328 -0.487281 -0.480369 -0.468939 -0.455768 -0.437660 -0.436460 -0.425350 -0.418156 -0.409895 -0.396032 -0.392853 -0.386733 -0.385709 -0.379370 -0.374667 -0.365344 -0.358109 -0.352703 -0.350852 -0.345828 -0.335412 -0.322237 -0.317037 -0.314379 -0.309576 -0.298466 -0.294651 -0.286744 -0.275698 -0.266557 -0.256269 -0.253860 -0.240567 -0.237873 -0.231505 -0.211605 -0.203046 -0.193277 -0.076339 -0.068468 -0.037516 -0.016913 0.001122 0.015965 0.027742 0.059851 0.074643 0.082913 0.091570 0.098082 0.100883 0.103782 0.107205 0.122321 0.126609 0.128861 0.131392 0.133584 0.135526 0.141801 0.146938 0.149263 0.154161 0.164741 0.170191 0.176637 0.183095 0.185351 0.194485 0.202124 0.208351 0.216970 0.218253 0.224157 0.231871 0.233359 0.242208 0.248834 0.253263 0.265422 0.266128 0.270215 0.285459 0.288850 0.291524 0.301114 0.307712 0.316281 0.317630 0.322084 0.328807 0.331847 0.338829 0.340365 0.345027 0.351470 0.357272 0.364746 0.369218 0.372257 0.378582 0.382844 0.386616 0.393555 0.396738 0.401829 0.404846 0.407418 0.414403 0.422801 0.429004 0.434441 0.437745 0.441881 0.448057 0.458208 0.472110 0.481739 0.492338 0.494025 0.507839 0.512360 0.515471 0.522620 0.539083 0.547891 0.565122 0.577632 0.583655 0.589539 0.601164 0.606886 0.614055 0.633684 0.637815 0.642841 0.646606 0.656758 0.665189 0.683695 0.685741 0.692967 0.708110 0.733481 0.746529 0.785925 0.796042 0.815880 0.827446 0.838772 0.843981 0.858411 0.863791 0.888037 0.896623 0.904082 0.914260 0.930732 0.951331 0.958379 0.959900 0.971489 0.984752 0.991824 0.996384 1.001565 1.019351 1.026572 1.029798 1.053943 1.062966 1.084034 1.096130 1.101716 1.131718 1.138556 1.151057 1.161189 1.181543 1.194817 1.204476 1.217324 1.228497 1.248240 1.272857 1.278121 1.298853 1.316400 1.348620 1.375497 1.408995 1.428810 1.441965 1.454853 1.529161 1.693828 1.713921 1.758234 1.767313 22.268833 22.455590 22.504753 22.532928 22.572308 22.583725 22.612773 22.622269 22.637442 22.645810 22.659072 22.674768 22.694224 22.718570 22.758027 22.775811 22.789752 22.806327 22.829024 41.478556 41.499633 41.534630 41.543811 29.118290 29.118128 29.118096 29.118142 15.957545 15.958150 15.957669 15.957604 15.955000 15.953594 15.955098 15.953452 15.952918 15.952722 15.952487 15.955155 15.955345 15.954108 15.954549 15.952726 15.952399 15.952628 15.954887 2.382764 2.588359 2.449964 2.645310 1.482930 1.542554 1.534390 1.642237 1.645979 1.628819 1.607440 1.694342 1.645643 1.539928 1.630433 1.511076 1.488852 1.490384 1.569511 1.551628 1.553346 1.478497 1.355972 1.268435 1.481418 1.390339 1.425234 1.544821 1.371323 1.507755 1.368231 1.356700 0.966037 1.412548 1.609390 1.486983 1.348146 1.360319 1.120059 1.351151 1.682342 1.443140 1.510787 1.169553 1.832063 1.851848 2.028756 1.782867 1.585999 1.101268 2.155900 1.784759 1.644083 1.914961 1.479539 2.271144 1.967803 1.542850 1.286209 1.489156 1.417289 1.484879 1.558879 1.776667 1.363530 1.579721 1.908414 1.695260 1.411100 1.310713 1.559261 1.804572 1.352761 1.351200 1.886042 1.448214 1.458884 1.196171 1.160046 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S 1.13241 0.85939 0.94581 0.93693 1.26195 1.11420 1.04168 0.47936 0.34306 0.34524 1.13236 0.85944 0.94501 0.92516 1.32602 1.13720 0.97174 0.51172 0.36789 0.25620 1.13233 0.85948 0.94040 0.92390 1.20528 1.25360 0.98228 0.41840 0.48127 0.28261 1.13236 0.85945 0.94593 0.91440 1.31115 1.09367 1.03108 0.51866 0.39646 0.24377 1.17446 0.81379 0.73168 0.71144 0.91064 0.93068 0.70160 0.08130 0.22215 0.06822 1.17444 0.81396 0.73531 0.62379 0.90425 0.93300 0.70998 0.10484 0.17814 0.04209 1.17431 0.81370 0.74146 0.47059 0.89333 0.89702 0.80680 -0.11888 -0.08135 0.21607 1.17441 0.81397 0.73920 0.59654 0.95990 0.88534 0.71239 0.23212 0.06285 0.03593 1.17438 0.81395 0.73610 0.58788 0.87531 0.79008 0.90394 0.03372 0.06877 0.18777 1.17439 0.81371 0.75433 0.45163 0.90974 0.92528 0.75079 -0.05734 -0.13863 0.21059 1.17437 0.81373 0.74361 0.55954 0.90491 0.90245 0.77785 -0.10917 -0.11114 0.21718 1.17434 0.81374 0.74859 0.48474 0.91012 0.91775 0.77452 -0.13845 -0.17838 0.22277 1.17435 0.81393 0.74926 0.58158 0.93017 0.95070 0.74695 0.04874 0.17457 0.23144 1.17439 0.81379 0.74928 0.43541 0.92177 0.88531 0.76376 -0.07517 -0.25987 0.20163 1.17434 0.81392 0.74932 0.57387 0.94375 0.92984 0.75201 0.13576 0.11524 0.24211 1.17433 0.81372 0.74922 0.49167 0.91154 0.92032 0.77602 -0.06745 -0.13256 0.21705 1.17433 0.81377 0.75508 0.44570 0.92609 0.92119 0.76986 -0.10995 -0.37369 0.20028 1.17436 0.81384 0.74900 0.58591 0.92700 0.92483 0.76967 0.33137 0.25356 0.26420 1.17418 0.81420 0.72077 0.76679 0.93747 0.87399 0.92179 0.28653 0.18917 0.22649 1.17436 0.81399 0.75118 0.54289 0.92369 0.93395 0.76069 0.02701 0.16222 0.24753 1.17437 0.81398 0.75190 0.55833 0.91429 0.94142 0.75978 0.08136 0.20955 0.25357 1.17441 0.81410 0.75305 0.53811 0.92557 0.92556 0.75461 0.05181 0.07751 0.24725 1.17441 0.81413 0.75356 0.53916 0.94117 0.91269 0.75343 0.14858 -0.02960 0.24503 0.52048 0.24375 0.51493 0.26308 0.51652 0.21064 0.51352 0.21295 0.51169 0.21032 0.52031 0.25435 0.51760 0.25432 0.48464 0.16505 0.48783 0.16661 0.46220 0.16722 0.47285 0.16778 0.50856 0.22942 0.51456 0.23311 0.51188 0.27284 0.51999 0.25890 0.51665 0.23914 0.51614 0.25605 0.51611 0.25351 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.460040 -0.432737 -0.479543 -0.446928 -0.345959 -0.219795 0.186945 -0.212656 -0.171913 0.205516 0.126672 0.270273 -0.401681 0.389714 -0.430170 0.146138 0.477364 -0.793737 -0.911367 -0.337497 -0.458566 -0.261975 -0.252563 0.235771 0.221999 0.272838 0.273530 0.277996 0.225339 0.228086 0.350317 0.345560 0.370576 0.359363 0.262013 0.252333 0.215278 0.221107 0.244208 0.227807 0.230383 0.00000 -6.57169959e-01 2.05762268e+00 4.64187929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6704 5.2300 1.1798 5.6156 -133.9654 -118.1318 -139.7379 19.7517 3.7829 1.9619 -3.3537 12.4799 -9.1262 19.7517 3.7829 1.9619 -167.6115 32.3072 -7.6913 -26.2563 57.5007 5.6219 3.4680 5.1811 -1.2062 6.8083 -7479.8204 -2030.1930 -482.7321 224.1794 60.9966 181.2606 -1.6368 -36.8082 47.6644 -1506.9985 -1493.4617 -407.8555 0.3184 -12.2248 15.5792 0 -1034.3975094 3.457E-9 5.8E-5 -2.4934043,9.2785116,-6.7851073,14.6848743,2.81246,1.4586407 C01 [X(C19H18O4)] -0.65717 2.0576227 0.4641879 @ -0.000076880 -0.000076119 0.000273778 0.000044145 -0.000036470 0.000056212 -0.000088889 0.000093456 -0.000041677 0.000019046 -0.000160476 0.000068775 0.000097339 0.000150977 -0.000330146 0.000013534 -0.000041811 -0.000087009 -0.000089348 0.000026756 0.000021281 0.000063507 0.000091466 0.000039605 -0.000098752 0.000007390 0.000048793 0.000028166 -0.000007589 0.000033294 0.000076527 -0.000089938 -0.000020363 0.000012335 -0.000008957 0.000004460 -0.000031606 0.000040980 0.000008226 -0.000073473 0.000081589 -0.000020399 -0.000023544 -0.000011476 -0.000001155 -0.000019343 0.000004089 0.000011618 -0.000010096 -0.000046216 -0.000003202 0.000047106 0.000030147 0.000002549 0.000010552 -0.000010170 0.000055966 0.000003984 0.000005672 0.000005680 -0.000019357 -0.000001370 0.000006134 0.000023200 -0.000023092 0.000002383 -0.000013582 0.000035516 0.000001786 -0.000016983 -0.000018523 0.000015581 0.000024852 -0.000020410 -0.000007060 -0.000000655 0.000000267 -0.000021250 -0.000001472 -0.000027990 -0.000023172 0.000018801 -0.000003259 -0.000011459 -0.000011223 0.000000410 -0.000021978 0.000000781 0.000000045 -0.000004385 -0.000003062 0.000002648 -0.000016493 -0.000026070 -0.000001136 -0.000014489 0.000118432 -0.000086138 0.000036810 0.000021078 0.000082737 -0.000044268 0.000001821 -0.000003242 -0.000014415 -0.000019970 0.000016727 -0.000009304 -0.000008228 0.000011088 -0.000027806 0.000005963 -0.000007573 0.000017711 0.000007540 0.000005407 -0.000000354 -0.000003857 -0.000000913 0.000008990 -0.000002318 -0.000004497 0.000000749 292.2008999999998 AuxInfo=1/0/N:19,23,22,21,20,15,13,18,14,17,16,12,10,11,7,9,5,8,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOOOCCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s7s9;s7;s11;s10;s11;s12s13;s12;s16;s14s17;s14;s16;s17;s20;s21s22;s5;s6;s8;s9;s13;s15;s18;s1;s2;s3;s4;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000159216 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:19,23,22,21,20,15,13,18,14,17,16,12,10,11,7,9,5,8,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOOOCCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s7s9;s7;s11;s10;s11;s12s13;s12;s16;s14s17;s14;s16;s17;s20;s21s22;s5;s6;s8;s9;s13;s15;s18;s1;s2;s3;s4;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20625.inp" -scrdir="/scratch/" chk=000159216-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 000159216 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000324 0.000060 0.035265 0.009762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.921835e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1916.8409722971 266 624 266 82 82 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:19,23,22,21,20,15,13,18,14,17,16,12,10,11,7,9,5,8,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOOOCCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s7s9;s7;s11;s10;s11;s12s13;s12;s16;s14s17;s14;s16;s17;s20;s21s22;s5;s6;s8;s9;s13;s15;s18;s1;s2;s3;s4;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.783029 0.000000 2.735222 3.726928 0.000000 4.652834 4.219866 2.731974 0.000000 1.515146 2.497452 3.011216 4.241844 0.000000 2.465278 1.469650 2.494125 3.782213 1.550760 0.000000 2.433840 3.162158 3.472231 3.743787 1.522364 2.601676 0.000000 3.045033 2.391906 1.473875 2.440563 2.548068 1.534189 2.996100 0.000000 3.742443 2.832411 2.459406 1.467967 2.986027 2.504119 2.615892 1.537682 0.000000 3.322721 3.266886 3.171015 2.483335 2.506532 2.876344 1.416132 2.571459 1.536550 0.000000 3.229228 4.381690 4.786871 4.919580 2.613555 3.951773 1.460931 4.451965 3.944271 2.499454 0.000000 4.490291 5.372139 5.602052 5.081232 3.918393 5.080449 2.497414 5.281002 4.391436 2.860780 1.456948 0.000000 4.527233 4.507466 4.297720 2.831912 3.824705 4.285653 2.457308 3.833736 2.495815 1.419476 2.872967 2.460965 0.000000 3.494045 5.086920 5.686002 6.274002 3.126933 4.627373 2.607610 5.442483 5.221305 3.883370 1.476326 2.502279 4.346869 0.000000 4.984814 5.389784 5.363718 4.186731 4.353034 5.176270 2.833080 4.996035 3.793753 2.436476 2.487315 1.426704 1.388169 3.812429 0.000000 5.624869 6.691407 6.990742 6.485351 5.167677 6.439231 3.863354 6.730300 5.854014 4.326286 2.556861 1.466722 3.780320 2.907030 2.490749 0.000000 5.742376 7.122503 7.584620 7.514212 5.402294 6.824602 4.385273 7.370040 6.729364 5.203793 2.926523 2.495084 4.955037 2.499516 3.790643 1.433811 0.000000 4.789586 6.387284 6.972261 7.367786 4.514432 6.006679 3.844924 6.770671 6.410645 4.971142 2.474304 2.821683 5.124037 1.390403 4.248290 2.464623 1.434353 0.000000 3.134115 4.956318 5.702408 6.865803 2.967618 4.402540 3.216196 5.505433 5.695380 4.630053 2.675413 3.953576 5.432276 1.525647 5.156818 4.423936 3.828458 2.455634 0.000000 6.913675 7.807656 8.001834 7.110323 6.454972 7.627556 5.053205 7.748603 6.688729 5.225456 3.884384 2.555996 4.337791 4.337043 2.950195 1.431462 2.450529 3.758927 5.849948 0.000000 7.078594 8.502910 8.982152 8.868024 6.800542 8.237344 5.814914 8.798647 8.132681 6.601288 4.355872 3.813716 6.238676 3.790855 4.976886 2.486611 1.429651 2.492426 4.935085 2.823266 0.000000 8.032418 9.058231 9.311206 8.505121 7.637450 8.887128 6.308817 9.091728 8.074209 6.594092 5.026129 3.832940 5.739208 5.168121 4.351438 2.469789 2.824990 4.259282 6.605103 1.401488 2.437050 0.000000 8.112015 9.375853 9.758856 9.307395 7.794870 9.164927 6.639311 9.568768 8.724170 7.196934 5.225765 4.336553 6.570551 4.955095 5.207246 2.870757 2.456666 3.770173 6.224584 2.455006 1.398131 1.425194 0.000000 2.134411 2.691857 4.033404 5.266361 1.102677 2.159692 2.180636 3.479805 3.928278 3.361906 2.813565 4.223477 4.579773 2.862050 4.903941 5.290831 5.278597 4.211419 2.330281 6.651898 6.609758 7.725070 7.714394 0.000000 2.598233 2.130699 2.749011 4.604804 2.173118 1.113433 3.520397 2.180009 3.477539 3.930722 4.771879 6.009811 5.348473 5.212302 6.208243 7.315352 7.560569 6.599588 4.677376 8.563482 8.947271 9.782192 9.961253 2.510835 0.000000 4.001004 2.641635 2.064704 2.759334 3.508182 2.180390 4.040425 1.101268 2.173801 3.503404 5.501062 6.292551 4.655718 6.482827 5.905134 7.751145 8.420850 7.820323 6.471341 8.726199 9.849952 10.085655 10.601853 4.317301 2.514714 0.000000 4.579660 2.603167 3.387410 2.057856 3.556769 2.865122 3.198762 2.165323 1.103834 2.157929 4.445874 4.810735 2.872432 5.713845 4.143298 6.234108 7.141512 6.868404 6.197250 7.000261 8.521116 8.378619 9.068254 4.311856 3.848853 2.410175 0.000000 5.334481 4.998550 4.566012 2.459888 4.669589 4.856578 3.435208 4.109809 2.627161 2.163937 3.966200 3.456774 1.093607 5.440186 2.167981 4.658309 5.924187 6.190028 6.503636 4.975367 7.143614 6.359027 7.333942 5.493717 5.911182 4.745885 2.852361 0.000000 6.035426 6.371638 6.272136 4.791736 5.444350 6.222515 3.925222 5.937747 4.630536 3.416086 3.479778 2.185102 2.135637 4.685240 1.092414 2.696440 4.122560 4.879219 6.107874 2.577976 5.084637 3.923103 5.014554 5.984656 7.268180 6.789863 4.895452 2.475322 0.000000 5.331632 7.067351 7.729321 8.351785 5.173396 6.674677 4.742432 7.568540 7.348594 5.959945 3.467079 3.919005 6.200769 2.142830 5.345520 3.443555 2.166826 1.097453 2.584218 4.615120 2.681415 4.864082 4.075021 4.705442 7.137956 8.604428 7.808273 7.273741 5.956142 0.000000 0.994439 3.992043 3.123974 5.369378 2.065388 2.679609 3.298423 3.457688 4.434422 4.203768 4.063377 5.397267 5.470677 4.091172 5.950087 6.475792 6.455188 5.366337 3.365512 7.805241 7.746812 8.877320 8.858790 2.344516 2.386081 4.244957 5.198041 6.254829 7.010360 5.753339 0.000000 4.013885 0.990265 4.492002 5.162053 2.693020 2.031677 3.496259 3.273885 3.737190 3.910236 4.498735 5.591258 5.121301 4.944238 5.819892 6.792724 7.048489 6.201149 4.627105 7.974463 8.376924 9.143676 9.330596 2.465921 2.408019 3.553291 3.507887 5.724647 6.816489 6.765557 4.090805 0.000000 1.852990 3.891335 1.005034 3.306442 2.493959 2.501359 3.002825 2.022461 2.848744 3.060390 4.168832 5.086634 4.209859 4.922488 5.067505 6.400679 6.869337 6.187205 4.890850 7.488161 8.243735 8.740406 9.084121 3.498345 2.734919 2.864708 3.850348 4.683301 6.023575 6.893135 2.346909 4.508958 0.000000 4.288738 4.570949 2.129753 0.998768 4.210244 3.820371 3.879744 2.409075 1.979094 2.836044 5.056206 5.328548 3.321934 6.317378 4.570139 6.713450 7.658713 7.433622 6.808323 7.400426 9.011992 8.769896 9.506835 5.295906 4.486127 2.795298 2.833129 3.104493 5.216464 8.372293 4.965908 5.490602 2.709240 0.000000 2.279302 4.829179 4.985058 6.505032 2.586073 3.983883 3.148635 5.009249 5.417407 4.516211 2.972812 4.329606 5.466055 2.189842 5.383582 4.985426 4.542865 3.247710 1.102849 6.401488 5.694870 7.241283 6.944700 2.170873 4.104708 5.969749 6.057160 6.487998 6.383251 3.427314 2.397924 4.618463 4.110160 6.304826 0.000000 4.035392 6.003785 6.694393 7.923760 4.047327 5.460762 4.274011 6.579108 6.785239 5.678095 3.546178 4.650266 6.386487 2.157886 5.960661 4.817401 3.915734 2.485829 1.103063 6.191356 4.760677 6.737917 6.130603 3.369739 5.643638 7.540188 7.294375 7.470930 6.833255 2.130591 4.147501 5.600366 5.835035 7.832083 1.779345 0.000000 3.460226 4.406395 5.851760 6.980281 2.911273 4.116443 3.387603 5.414393 5.672678 4.759967 3.102476 4.416776 5.670788 2.202265 5.524296 4.983107 4.460540 3.146743 1.107396 6.393040 5.560815 7.181204 6.830312 1.961694 4.345749 6.275928 6.007186 6.710684 6.503905 3.253858 3.555844 3.896928 5.162835 7.022879 1.799959 1.768891 0.000000 7.195095 7.843007 7.907930 6.671035 6.688469 7.705929 5.201248 7.632717 6.425282 5.072207 4.265942 2.817127 3.955530 5.013383 2.644275 2.199782 3.453363 4.657290 6.538317 1.093282 3.915918 2.144703 3.431599 7.021935 8.704065 8.548986 6.686051 4.381358 1.906996 5.590385 8.136826 8.123498 7.508644 7.026571 7.004148 7.005250 7.034068 0.000000 7.420043 8.985134 9.547959 9.675986 7.217528 8.696866 6.414353 9.390884 8.861396 7.349359 4.964148 4.675592 7.133749 4.099982 5.934058 3.470008 2.181436 2.710286 4.964281 3.919660 1.096500 3.438595 2.171337 6.894840 9.308793 10.446186 9.265441 8.086850 6.127888 2.433185 7.980309 8.761117 8.752749 9.774995 5.762444 4.551133 5.582328 5.012406 0.000000 9.001384 9.922678 10.112696 9.096263 8.596770 9.788290 7.214578 9.894729 8.784572 7.355750 6.001415 4.717432 6.360413 6.239602 4.997749 3.457674 3.920548 5.354824 7.691016 2.164401 3.428232 1.095561 2.186628 8.734411 10.718923 10.858988 9.049876 6.838623 4.363487 5.942638 9.873265 10.051331 9.590740 9.393611 8.309852 7.832986 8.254749 2.457731 4.344276 0.000000 9.124199 10.428530 10.830374 10.389753 8.840479 10.228406 7.718581 10.657486 9.819152 8.292221 6.293418 5.431839 7.649060 5.924365 6.277830 3.966009 3.453263 4.660401 7.105983 3.443952 2.170901 2.189741 1.095295 8.715319 11.003869 11.693068 10.154529 8.385960 6.021736 4.778885 9.841318 10.347983 10.136958 10.582582 7.847543 6.893432 7.708430 4.326271 2.512474 2.517688 0.000000 C19H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:19,23,22,21,20,15,13,18,14,17,16,12,10,11,7,9,5,8,6,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:41OOOOCCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s6;s4s8;s7s9;s7;s11;s10;s11;s12s13;s12;s16;s14s17;s14;s16;s17;s20;s21s22;s5;s6;s8;s9;s13;s15;s18;s1;s2;s3;s4;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5548176 0.1636160 0.1374563 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= 15225 NPrTT= 78352 LenC2= 13359 LenP2D= 42856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.48D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1034.05671509720 -1034.13217470319 -0.075459605990 -1034.35972597181 -0.227551268615 -1034.38341730615 -0.023691334341 -1034.39379116141 -0.010373855259 -1034.39738903195 -0.003597870538 -1034.39742443920 -0.000035407250 -1034.39743559874 -0.000011159547 -1034.39750834089 -0.000072742147 -1034.39750797908 0.000000361814 -1034.39750909332 -0.000001114242 -1034.39750942930 -0.000000335983 -1034.39750945222 -0.000000022915 -1034.39750945370 -0.000000001481 -1034.39750945393 -0.000000000229 -1034.39750945389 0.000000000036 -1034.39750945399 -0.000000000097 -1034.39750945 17 1.029351639619e+03 -6.247209320836e+03 2.266619199466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062421. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 9.28D+02 2.08D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.92D+02 2.13D+00. 123 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 9.00D-01 7.06D-02. 123 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 5.36D-04 1.18D-03. 90 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 8.49D-08 1.78D-05. 11 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 8.97D-12 3.42D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 6.48D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 595 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.858 2.489 232.933 2.677 -2.700 118.401 652.843 -8.221 497.666 9.148 -12.230 206.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4746.600S Fri Sep 1 19:48:37 2017 -18.80069 -18.78526 -18.75842 -18.74525 -9.98053 -9.97675 -9.95567 -9.94750 -9.93093 -9.92727 -9.92524 -9.92274 -9.92000 -9.91677 -9.91627 -9.90911 -9.90884 -9.90804 -9.90799 -9.90606 -9.90469 -9.89992 -9.89973 -0.96707 -0.95060 -0.93489 -0.90677 -0.80677 -0.77971 -0.74795 -0.73654 -0.70197 -0.69668 -0.68037 -0.66356 -0.65371 -0.62359 -0.58714 -0.57936 -0.56195 -0.54821 -0.54040 -0.51499 -0.49533 -0.48728 -0.48037 -0.46894 -0.45577 -0.43766 -0.43646 -0.42535 -0.41816 -0.40989 -0.39603 -0.39285 -0.38673 -0.38571 -0.37937 -0.37467 -0.36534 -0.35811 -0.35270 -0.35085 -0.34583 -0.33541 -0.32224 -0.31704 -0.31438 -0.30958 -0.29847 -0.29465 -0.28674 -0.27570 -0.26656 -0.25627 -0.25386 -0.24057 -0.23787 -0.23150 -0.21160 -0.20305 -0.19328 -0.07634 -0.06847 -0.03752 -0.01691 0.00112 0.01596 0.02774 0.05985 0.07464 0.08291 0.09157 0.09808 0.10088 0.10378 0.10721 0.12232 0.12661 0.12886 0.13139 0.13358 0.13553 0.14180 0.14694 0.14926 0.15416 0.16474 0.17019 0.17664 0.18310 0.18535 0.19449 0.20212 0.20835 0.21697 0.21826 0.22416 0.23188 0.23336 0.24221 0.24884 0.25326 0.26542 0.26613 0.27022 0.28546 0.28885 0.29152 0.30111 0.30772 0.31628 0.31763 0.32208 0.32881 0.33185 0.33883 0.34037 0.34503 0.35147 0.35727 0.36475 0.36922 0.37226 0.37859 0.38285 0.38662 0.39356 0.39674 0.40183 0.40485 0.40742 0.41440 0.42280 0.42901 0.43444 0.43775 0.44188 0.44806 0.45821 0.47211 0.48174 0.49234 0.49403 0.50784 0.51236 0.51547 0.52262 0.53908 0.54789 0.56512 0.57763 0.58366 0.58954 0.60116 0.60689 0.61406 0.63368 0.63782 0.64284 0.64660 0.65676 0.66519 0.68370 0.68574 0.69296 0.70811 0.73348 0.74653 0.78592 0.79604 0.81588 0.82744 0.83877 0.84398 0.85841 0.86379 0.88803 0.89662 0.90408 0.91426 0.93073 0.95133 0.95838 0.95990 0.97149 0.98475 0.99182 0.99638 1.00157 1.01935 1.02657 1.02980 1.05394 1.06297 1.08403 1.09613 1.10172 1.13172 1.13855 1.15105 1.16119 1.18154 1.19482 1.20448 1.21732 1.22849 1.24824 1.27286 1.27812 1.29885 1.31640 1.34862 1.37550 1.40899 1.42881 1.44196 1.45486 1.52917 1.69383 1.71392 1.75823 1.76732 22.26883 22.45559 22.50475 22.53293 22.57231 22.58372 22.61277 22.62227 22.63744 22.64581 22.65907 22.67477 22.69422 22.71857 22.75803 22.77581 22.78975 22.80633 22.82902 41.47856 41.49963 41.53463 41.54381 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.460045 -0.432739 -0.479537 -0.446925 -0.345947 -0.219790 0.186982 -0.212681 -0.171915 0.205509 0.126630 0.270290 -0.401665 0.389710 -0.430181 0.146107 0.477370 -0.793704 -0.911362 -0.337491 -0.458559 -0.261976 -0.252568 0.235759 0.222011 0.272843 0.273533 0.277992 0.225334 0.228081 0.350319 0.345560 0.370574 0.359362 0.262011 0.252329 0.215278 0.221105 0.244205 0.227806 0.230385 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C C C C C C C C C -0.109727 -0.087179 -0.108963 -0.087563 -0.110188 0.002221 0.186982 0.060162 0.101618 0.205509 0.126630 0.270290 -0.123673 0.389710 -0.204848 0.146107 0.477370 -0.565623 -0.181743 -0.116386 -0.214354 -0.034170 -0.022184 0.00000 -6.45458631e-01 2.05486750e+00 4.92176330e-01 3.48857683e+02 2.48872292e+00 2.32933316e+02 2.67716255e+00 -2.70000455e+00 1.18400845e+02 -7.7368 -3.5582 -0.0008 -0.0007 -0.0007 5.2520 25.2374 55.2521 77.9421 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9767 55.2296 77.9369 95.5394 139.0857 141.3955 152.6582 181.8444 203.6594 235.3808 244.8183 264.2797 281.9322 285.3806 298.8344 310.3515 324.2837 328.1664 352.4062 372.0570 388.9609 425.8154 438.1488 456.9221 472.3117 489.3760 501.7866 527.2147 530.6000 544.9506 561.7741 577.6514 593.5604 610.7923 644.8820 657.4747 687.9579 723.0747 743.8734 759.1487 765.5785 807.7643 815.2475 828.7248 850.9980 857.8680 873.2002 878.2407 895.5248 921.3352 922.5153 958.9811 970.3857 984.5810 991.2099 997.0667 1008.3984 1014.8034 1034.7222 1053.7924 1056.0978 1060.2448 1094.6864 1105.2966 1130.8597 1160.6119 1172.6023 1179.6419 1203.6651 1209.2793 1222.5085 1231.6195 1239.5265 1269.0696 1275.8245 1285.7484 1294.1444 1300.3872 1317.6466 1343.8676 1349.9165 1359.7113 1364.8555 1380.4965 1392.8298 1399.9172 1402.1165 1415.6932 1424.8462 1441.2878 1452.4015 1482.9950 1490.5318 1509.2392 1538.1054 1579.5064 1602.8881 1615.0664 1629.6873 2939.1324 2966.7934 3040.3893 3047.5643 3056.3143 3078.3899 3085.2845 3112.5983 3122.3132 3134.1582 3148.8588 3156.3778 3166.5897 3177.8868 3306.9677 3441.9217 3514.1875 3565.1013 5.0573 4.9212 4.0272 4.9957 5.4849 4.4371 6.2395 5.3600 6.2847 1.3829 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