Gaussian 09 GINC-KIMIK2133 CBGUSER 000067858 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 227.1690031999999 0 1 AuxInfo=1/0/N:4,3,6,5,8,18,16,17,7,10,14,15,9,12,13,11,1,2/E:(7,8)(11,12)/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.3,18.1/rA:41FO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s1s10;s11;s13;s13;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4171.inp" -scrdir="/scratch/" chk=000067858.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067858 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 19 16 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 1 1 1 1 1 18.9984033 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 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 1.0078250 1 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 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 12 11 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.3611 1.229 1.5304 1.5314 1.0971 1.0971 1.5315 1.0966 1.0966 1.53 1.0973 1.0971 1.5303 1.0966 1.0967 1.5306 1.0969 1.0971 1.5284 1.0971 1.0972 1.5213 1.0958 1.0959 1.5186 1.0968 1.0969 1.4926 1.0937 1.0938 1.395 1.395 1.3948 1.0852 1.3949 1.0867 1.3947 1.0862 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 2 2 9 1 1 1 10 10 35 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 13 13 10 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 113.4366 109.062 109.4107 109.0541 108.9083 106.7525 111.189 109.3857 109.5922 109.6411 109.743 107.2028 113.4372 108.9726 108.9767 109.0979 109.392 106.7472 111.2284 109.6464 109.7127 109.5592 109.4072 107.1985 111.2124 109.663 109.4953 109.7505 109.8302 106.7869 113.3059 109.4196 109.1008 109.0188 109.025 106.7617 112.2047 108.9383 108.8116 108.7006 108.5228 109.6377 113.7603 109.7225 109.8184 108.8856 108.57 105.768 122.0815 119.2254 118.6931 108.4303 108.0676 107.957 111.5882 111.5343 109.1328 120.0007 120.0095 119.9898 120.0088 122.5494 117.4418 119.9994 121.3696 118.631 120.0001 120.0377 119.9622 119.9986 120.0184 119.983 120.0033 120.0064 119.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 31 31 32 32 8 8 8 33 33 33 34 34 34 2 2 9 9 11 11 15 15 11 11 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 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 7 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 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 2 13 2 13 2 13 1 35 36 1 35 36 1 35 36 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 -178.7431 -57.5066 59.7543 59.5046 -179.2589 -61.998 -56.9248 64.3117 -178.4274 -176.9785 -55.2343 60.8973 -55.2217 66.5224 -177.346 60.9234 -177.3324 -61.2008 178.4611 -60.205 57.2737 57.3743 178.7082 -63.8131 -60.1243 61.2096 178.6883 -179.4952 -57.9201 58.9425 58.8306 -179.5943 -62.7317 -57.6021 63.973 -179.1645 179.4287 57.5511 -58.9163 58.0439 -63.8337 179.6989 -59.2051 178.9173 62.4499 -178.2674 61.3227 -58.1653 60.2086 -60.2013 -179.6893 -56.9006 -177.3105 63.2015 176.8291 -60.9278 54.9242 -61.0696 61.1735 177.0255 55.1317 177.3747 -66.7733 -0.5069 179.4339 120.0407 -60.0185 -120.7767 59.164 178.5213 -62.5691 59.7799 55.8176 174.7272 -62.9237 -58.8849 60.0247 -177.6263 179.9342 -0.0848 -0.0082 179.9727 179.9907 0.0265 0.0097 -179.9545 -179.9859 0.0107 -0.005 179.9917 -0.0095 -179.9923 179.9565 -0.0263 0.0 179.9972 -179.9967 0.0005 0.0045 -179.9925 179.9874 -0.0097 0.0002 179.9973 -179.997 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 246 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= 11935 NPrTT= 59787 LenC2= 8916 LenP2D= 28071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.95D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00341 0.00350 0.00360 0.00363 0.00369 0.00380 0.00482 0.00486 0.00858 0.01750 0.02134 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.03280 0.03456 0.03467 0.03470 0.03497 0.03510 0.03520 0.03682 0.04123 0.04541 0.04805 0.04810 0.04814 0.04817 0.04833 0.04886 0.05004 0.05188 0.05812 0.08227 0.08352 0.08379 0.08384 0.08422 0.08429 0.08454 0.09505 0.12080 0.12209 0.12226 0.12239 0.12271 0.12279 0.12294 0.13101 0.14786 0.15682 0.16000 0.16001 0.16002 0.16011 0.16181 0.20411 0.21820 0.21895 0.21903 0.21912 0.21923 0.21968 0.21999 0.22014 0.22077 0.22715 0.23590 0.24987 0.25114 0.26638 0.27738 0.29235 0.29318 0.29333 0.29411 0.29436 0.29788 0.30105 0.30616 0.33289 0.33867 0.33992 0.34002 0.34008 0.34009 0.34010 0.34021 0.34024 0.34037 0.34047 0.34060 0.34060 0.34070 0.34090 0.34167 0.34184 0.34384 0.34777 0.35219 0.35258 0.35275 0.35332 0.35946 0.37336 0.42235 0.42478 0.46052 0.46504 0.46556 0.47906 0.86873 RFO step: Lambda=-9.79239163D-08. 1 2 3 0.00116032 0.00000127 0.00000000 0.00000112 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.77575 2.39382 2.91964 2.92024 2.09736 2.09734 2.91957 2.09817 2.09819 2.91815 2.09896 2.09893 2.92023 2.09709 2.09710 2.90931 2.09145 2.09153 2.92531 2.09792 2.09792 2.89524 2.09861 2.09850 2.88385 2.09183 2.09181 2.84665 2.09102 2.09106 2.68578 2.68710 2.66733 2.06905 2.66162 2.06962 2.67284 2.07022 2.67649 2.07020 2.07077 1.97760 1.90826 1.90832 1.90600 1.90604 1.85352 1.97536 1.90753 1.90753 1.90750 1.90747 1.85456 1.96974 1.90483 1.90492 1.91317 1.91305 1.85454 1.97483 1.90823 1.90821 1.90710 1.90712 1.85449 1.96309 1.92016 1.92003 1.90652 1.90641 1.84376 1.96775 1.90530 1.90529 1.91309 1.91332 1.85569 1.98340 1.92227 1.92221 1.89450 1.89510 1.84060 1.94996 1.91786 1.91793 1.90363 1.90405 1.86852 2.10935 2.09961 2.07422 1.91317 1.85884 1.85891 1.95436 1.95406 1.91959 2.13967 2.06610 2.07741 2.10156 2.10090 2.08073 2.10425 2.05827 2.12067 2.09597 2.09358 2.09363 2.09467 2.09465 2.09387 2.09252 2.09473 2.09593 3.14026 -1.01274 1.01011 1.00994 3.14013 -1.12020 -1.01252 1.11767 3.14052 3.14022 -1.01127 1.00862 -1.01139 1.12030 3.14019 1.00855 3.14024 -1.12305 3.14119 -1.01218 1.01136 1.01099 3.14080 -1.11883 -1.01182 1.11799 3.14154 3.13982 -1.01375 1.01044 1.01282 -3.14075 -1.11656 -1.01634 1.11328 3.13747 3.14018 1.00959 -1.01214 1.00973 -1.12086 3.14060 -1.01257 3.14003 1.11830 3.13941 1.00961 -1.01324 1.00208 -1.12772 3.13261 -1.00670 -3.13649 1.12384 3.14055 -1.02719 1.02452 -1.01644 1.09900 -3.13247 1.01421 3.12966 -1.10182 -0.00280 3.13893 2.14232 -0.99913 -2.14829 0.99345 3.13872 -1.08546 1.07982 1.01504 3.07404 -1.04386 -1.02041 1.03859 -3.07931 3.14057 -0.00082 -0.00116 3.14063 -3.14125 0.00032 0.00014 -3.14148 3.14136 -0.00008 -0.00004 -3.14148 -0.00010 3.14149 3.14151 -0.00008 -0.00010 3.14156 3.14134 -0.00019 -0.00004 3.14158 3.14156 -0.00001 0.00014 -3.14148 -3.14152 0.00005 0.00005 -0.00007 0.00002 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00006 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00006 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00005 0.00002 0.00002 0.00001 -0.00002 0.00003 0.00002 0.00005 0.00001 0.00004 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00007 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00008 -0.00008 -0.00004 -0.00006 -0.00006 -0.00003 -0.00005 -0.00005 0.00040 0.00047 0.00049 0.00042 0.00050 0.00051 0.00041 0.00048 0.00050 -0.00005 -0.00007 0.00001 -0.00001 -0.00013 -0.00015 0.00100 0.00102 0.00092 0.00094 0.00095 0.00085 0.00098 0.00100 0.00089 0.00008 0.00010 0.00010 0.00012 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00005 0.00004 0.00002 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00012 -0.00017 0.00009 0.00002 0.00002 0.00004 0.00016 0.00001 0.00000 0.00013 0.00003 0.00004 0.00009 0.00000 0.00001 0.00026 0.00000 -0.00002 -0.00009 0.00002 0.00003 0.00025 -0.00008 -0.00007 0.00006 0.00007 0.00008 0.00024 0.00006 0.00004 0.00000 -0.00011 0.00008 0.00004 0.00014 0.00001 0.00008 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00005 0.00002 0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00004 -0.00005 0.00011 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00008 -0.00006 0.00003 0.00003 0.00009 -0.00014 0.00001 0.00003 -0.00002 0.00001 0.00013 -0.00009 0.00003 0.00003 0.00007 -0.00003 0.00000 -0.00015 -0.00009 -0.00002 0.00004 -0.00007 0.00032 0.00041 0.00002 -0.00003 -0.00004 -0.00025 -0.00014 0.00021 0.00012 -0.00032 -0.00014 0.00011 0.00009 -0.00004 0.00014 -0.00015 -0.00010 0.00006 0.00004 0.00000 0.00006 -0.00006 0.00000 0.00030 -0.00030 0.00000 -0.00007 0.00007 0.00001 -0.00006 0.00005 -0.00004 0.00007 -0.00002 0.00044 0.00037 0.00052 0.00043 0.00036 0.00050 0.00042 0.00035 0.00049 0.00049 0.00049 0.00053 0.00049 0.00049 0.00052 0.00055 0.00055 0.00058 -0.00005 -0.00007 -0.00004 -0.00001 -0.00003 -0.00001 -0.00010 -0.00012 -0.00009 0.00021 0.00009 0.00026 0.00018 0.00007 0.00024 0.00019 0.00007 0.00024 0.00082 0.00076 0.00074 0.00090 0.00084 0.00082 0.00076 0.00071 0.00068 0.00003 0.00016 -0.00017 0.00013 0.00026 -0.00007 -0.00001 0.00011 -0.00021 0.00045 0.00069 0.00051 0.00048 0.00072 0.00055 0.00050 0.00073 0.00056 -0.00002 0.00001 -0.00021 -0.00018 0.00015 0.00018 0.00142 0.00144 0.00132 0.00116 0.00118 0.00106 0.00149 0.00150 0.00138 0.00034 0.00033 0.00031 0.00030 -0.00004 -0.00005 -0.00003 -0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00002 0.00004 0.00003 0.00002 0.00003 0.00005 0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 2.77588 2.39365 2.91974 2.92026 2.09738 2.09738 2.91974 2.09818 2.09819 2.91828 2.09899 2.09898 2.92032 2.09709 2.09710 2.90958 2.09145 2.09151 2.92522 2.09795 2.09794 2.89549 2.09853 2.09843 2.88391 2.09190 2.09189 2.84689 2.09108 2.09110 2.68578 2.68699 2.66742 2.06909 2.66176 2.06962 2.67292 2.07024 2.67653 2.07022 2.07080 1.97760 1.90824 1.90827 1.90602 1.90605 1.85356 1.97533 1.90754 1.90753 1.90746 1.90742 1.85467 1.96974 1.90486 1.90492 1.91315 1.91303 1.85456 1.97483 1.90815 1.90815 1.90712 1.90715 1.85457 1.96295 1.92016 1.92005 1.90650 1.90642 1.84389 1.96767 1.90533 1.90532 1.91316 1.91329 1.85568 1.98325 1.92218 1.92220 1.89453 1.89503 1.84092 1.95037 1.91788 1.91790 1.90359 1.90380 1.86838 2.10956 2.09973 2.07389 1.91303 1.85895 1.85899 1.95432 1.95420 1.91944 2.13958 2.06616 2.07745 2.10156 2.10095 2.08067 2.10424 2.05857 2.12037 2.09597 2.09351 2.09370 2.09468 2.09459 2.09392 2.09248 2.09480 2.09591 3.14069 -1.01238 1.01063 1.01037 3.14048 -1.11970 -1.01210 1.11801 3.14101 3.14072 -1.01077 1.00915 -1.01090 1.12079 3.14071 1.00910 3.14079 -1.12248 3.14114 -1.01226 1.01132 1.01098 3.14077 -1.11884 -1.01192 1.11787 3.14145 3.14002 -1.01366 1.01070 1.01300 -3.14068 -1.11632 -1.01615 1.11335 3.13771 3.14099 1.01035 -1.01140 1.01063 -1.12001 3.14142 -1.01181 3.14073 1.11898 3.13944 1.00977 -1.01341 1.00221 -1.12746 3.13254 -1.00671 -3.13638 1.12362 3.14100 -1.02650 1.02503 -1.01596 1.09972 -3.13193 1.01471 3.13039 -1.10126 -0.00282 3.13895 2.14211 -0.99931 -2.14814 0.99363 3.14014 -1.08402 1.08114 1.01620 3.07522 -1.04280 -1.01893 1.04009 -3.07793 3.14091 -0.00049 -0.00086 3.14093 -3.14129 0.00027 0.00011 -3.14152 3.14137 -0.00010 -0.00004 -3.14151 -0.00007 3.14151 3.14155 -0.00005 -0.00007 3.14159 3.14139 -0.00014 -0.00004 3.14157 3.14156 -0.00002 0.00011 -3.14149 -3.14155 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000014 0.006879 0.001160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.597113e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 12 11 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.4689 1.2668 1.545 1.5453 1.1099 1.1099 1.545 1.1103 1.1103 1.5442 1.1107 1.1107 1.5453 1.1097 1.1097 1.5395 1.1067 1.1068 1.548 1.1102 1.1102 1.5321 1.1105 1.1105 1.5261 1.1069 1.1069 1.5064 1.1065 1.1065 1.4213 1.422 1.4115 1.0949 1.4085 1.0952 1.4144 1.0955 1.4163 1.0955 1.0958 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 2 2 9 1 1 1 10 10 35 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 13 13 10 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 113.3079 109.335 109.3385 109.2059 109.2082 106.1988 113.1799 109.2933 109.2932 109.2918 109.2901 106.2582 112.8578 109.139 109.1439 109.6165 109.6097 106.2573 113.1497 109.3334 109.3324 109.2686 109.2697 106.2543 112.4769 110.0169 110.0094 109.2357 109.229 105.6398 112.7438 109.1658 109.1652 109.612 109.6251 106.3232 113.6404 110.138 110.1347 108.5466 108.581 105.4584 111.7245 109.8852 109.8893 109.07 109.0941 107.0582 120.8571 120.2989 118.844 109.6163 106.5039 106.5076 111.9766 111.9593 109.9845 122.5943 118.3788 119.0269 120.4103 120.3725 119.2172 120.5645 117.9304 121.5052 120.0902 119.9534 119.9564 120.0157 120.0144 119.97 119.8925 120.0193 120.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 31 31 32 32 8 8 8 33 33 33 34 34 34 2 2 9 9 11 11 15 15 11 11 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 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 7 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 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.1690031999999 AuxInfo=1/0/N:4,3,6,5,8,18,16,17,7,10,14,15,9,12,13,11,1,2/E:(7,8)(11,12)/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.3,18.1/rA:41FO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s1s10;s11;s13;s13;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.550596 0.000000 7.418592 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11.516361 6.375653 12.794366 5.073865 14.089770 3.819458 15.338328 2.458168 2.827950 1.408470 2.450167 0.000000 16.737463 5.080412 9.232043 10.367486 7.807123 11.763904 6.744937 12.934065 5.285856 14.310438 4.345740 15.470078 2.840048 2.448413 2.446551 1.414407 1.416337 0.000000 7.682039 5.215449 1.109873 2.180448 2.179051 2.808032 2.800335 4.250055 4.233085 5.271656 5.265021 6.650659 6.676922 7.202074 7.735588 8.602582 9.051675 9.438362 0.000000 7.684586 5.211001 1.109864 2.180487 2.179075 2.809240 2.799085 4.250635 4.233337 5.273437 5.263546 6.651518 6.677202 7.205038 7.734478 8.606121 9.051708 9.440482 1.775075 0.000000 6.555854 7.023061 2.180228 1.110304 2.811456 2.180175 4.249383 2.807607 5.265682 4.250090 6.667283 5.242031 7.849794 7.938786 9.128247 9.258398 10.294467 10.355454 3.096011 2.535670 0.000000 6.554380 7.025750 2.180233 1.110312 2.810276 2.180161 4.249424 2.807958 5.264227 4.249464 6.667440 5.242231 7.848307 7.934510 9.128104 9.253442 10.293204 10.352026 2.536614 3.096042 1.776470 0.000000 9.065299 4.796767 2.178812 2.808608 1.110721 4.249117 2.184026 5.277049 2.796568 6.681963 4.231305 7.782763 5.312115 5.391000 6.617889 6.723694 7.740385 7.788680 2.532913 3.094035 3.134311 2.579730 0.000000 9.066456 4.793793 2.178867 2.807494 1.110709 4.249208 2.183929 5.276313 2.798048 6.682453 4.230972 7.782283 5.313688 5.395640 6.618035 6.728806 7.741687 7.792144 3.094057 2.534087 2.579811 3.130571 1.777109 0.000000 5.141479 7.759268 2.808946 2.180290 4.250975 1.109733 5.271187 2.179758 6.668778 2.800743 7.805837 4.217595 9.199140 9.614395 10.297007 11.004581 11.603347 11.927258 2.580462 3.133773 3.095832 2.535577 4.441188 4.783959 0.000000 5.143740 7.756333 2.808565 2.180279 4.251509 1.109735 5.270757 2.179773 6.669615 2.802047 7.805306 4.217829 9.200062 9.617678 10.296731 11.008523 11.604099 11.929945 3.131293 2.581365 2.535912 3.095818 4.784356 4.443160 1.775505 0.000000 10.245893 2.730010 2.812565 4.255848 2.186208 5.280695 1.106747 6.688786 2.172045 7.816570 2.797337 9.167851 4.229259 4.971983 5.192248 6.352593 6.524311 7.022401 3.131411 2.581132 4.450980 4.790927 3.102158 2.546698 5.458595 5.162477 0.000000 10.243249 2.735527 2.810989 4.255559 2.186145 5.279013 1.106791 6.688089 2.171992 7.814528 2.799292 9.166876 4.229182 4.969317 5.193606 6.349607 6.524552 7.020746 2.580759 3.126963 4.790635 4.452638 2.547977 3.102053 5.161195 5.454851 1.763613 0.000000 4.132060 9.430992 4.246857 2.805033 5.275689 2.178752 6.678459 1.110174 7.800972 2.186890 9.178388 2.778553 10.402144 10.492318 11.664729 11.801568 12.852951 12.918383 4.440850 4.782736 3.128402 2.575931 5.155659 5.451821 2.534110 3.094244 7.038435 6.812351 0.000000 4.133334 9.429349 4.247365 2.806170 5.277344 2.178741 6.679085 1.110170 7.802929 2.187056 9.178997 2.777742 10.404187 10.496814 11.665582 11.806803 12.854842 12.922287 4.782671 4.440578 2.576792 3.130810 5.455717 5.156603 3.094224 2.533118 6.811918 7.038366 1.777007 0.000000 11.604439 3.155335 4.245674 5.273006 2.801972 6.680414 2.186489 7.813768 1.110537 9.192499 2.159397 10.338915 2.858170 2.917849 4.195213 4.260578 5.217645 5.246565 4.778807 4.439788 5.156793 5.450184 3.125119 2.576986 7.032040 6.807053 2.544197 3.096130 7.931115 7.733582 0.000000 11.603598 3.157507 4.245629 5.274475 2.803530 6.680386 2.186402 7.814890 1.110478 9.192189 2.159801 10.339775 2.856379 2.913017 4.194721 4.255842 5.216127 5.243297 4.437269 4.778986 5.455286 5.156802 2.577074 3.130120 6.804259 7.032811 3.096061 2.542540 7.732732 7.936135 1.767444 0.000000 2.673953 10.328317 5.286385 4.258589 6.694095 2.817856 7.820559 2.188003 9.191219 1.106946 10.373471 2.158256 11.753914 12.103578 12.873167 13.479972 14.172602 14.455526 5.167709 5.467437 4.793262 4.449849 6.815046 7.044615 2.587249 3.141259 7.951378 7.748432 2.542561 3.103522 9.461729 9.292668 0.000000 2.676797 10.325416 5.285651 4.258696 6.694566 2.816715 7.819956 2.188049 9.191965 1.106939 10.372884 2.158562 11.754741 12.106776 12.872808 13.483928 14.173289 14.458218 5.463411 5.168769 4.451956 4.792812 7.044611 6.817678 3.137342 2.587405 7.749869 7.946931 3.103447 2.543886 9.295716 9.462173 1.780315 0.000000 2.074948 11.939911 6.712637 5.310680 7.854464 4.273658 9.225166 2.839029 10.399408 2.194799 11.756109 1.106522 13.007039 13.105602 14.254732 14.409866 15.460088 15.535047 7.062647 6.831011 5.194305 5.496634 7.979958 7.774064 4.803492 4.455112 9.319694 9.489638 3.175634 2.617656 10.351034 10.506521 3.096449 2.521549 0.000000 2.075011 11.939883 6.710540 5.307442 7.850807 4.272260 9.222787 2.836189 10.395446 2.194599 11.753610 1.106542 13.002994 13.098914 14.251980 14.402295 15.456180 15.528893 6.830011 7.061578 5.491379 5.191071 7.770741 7.973908 4.455742 4.802587 9.488383 9.318396 2.615260 3.170056 10.499572 10.347794 2.522870 3.096658 1.812665 0.000000 13.559669 4.061301 6.309539 7.218715 4.780562 8.701174 4.161375 9.729152 2.647187 11.175480 2.805157 12.233633 2.189148 1.094892 3.447962 2.167907 3.922777 3.434985 6.685463 6.689874 7.129461 7.123556 4.638111 4.644745 8.977943 8.982449 4.715460 4.711443 9.655421 9.661232 2.371210 2.364284 11.401516 11.405902 12.257014 12.248989 0.000000 15.204472 2.458221 7.644784 9.069958 6.574745 10.202669 5.110868 11.600353 4.199313 12.764610 2.674949 14.114119 2.163396 3.431327 1.095194 3.920694 2.189848 3.449425 7.627061 7.623995 9.280646 9.282334 6.865966 6.864262 10.190664 10.188658 5.074525 5.077835 11.764108 11.763270 4.630103 4.631112 12.768064 12.765968 14.313820 14.312956 4.339596 0.000000 15.987126 5.836912 8.802462 9.679268 7.272009 11.177189 6.595025 12.156404 5.057203 13.625774 4.741552 14.634510 3.449840 2.176371 3.921330 1.095515 3.442988 2.179028 9.154913 9.159897 9.537617 9.530988 7.075922 7.082617 11.457207 11.462562 7.061048 7.056925 12.035333 12.042140 4.761648 4.755923 13.865051 13.870520 14.618576 14.609255 2.492926 5.016189 0.000000 17.436604 4.884817 9.833872 11.158423 8.587088 12.413226 7.259670 13.731101 6.041549 14.988843 4.689154 16.271183 3.449887 3.923452 2.174296 3.442761 1.095502 2.180900 9.893937 9.893135 11.266036 11.265608 8.727563 8.728047 12.461944 12.461928 7.334025 7.335032 13.815169 13.816282 6.226897 6.226022 15.041300 15.041196 16.412917 16.409883 5.018270 2.528824 4.347967 0.000000 17.774243 6.151920 10.299136 11.403152 8.856117 12.817830 7.828934 13.960720 6.355448 15.354611 5.441478 16.490306 3.935853 3.440898 3.439387 2.179945 2.182421 1.095805 10.514940 10.517518 11.364152 11.360210 8.802912 8.806806 12.992573 12.995748 8.108796 8.106813 13.922359 13.926798 6.269453 6.265961 15.510987 15.514231 16.537323 16.530532 4.337380 4.358807 2.509666 2.512953 0.000000 2.1194769 0.0677870 0.0659320 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= 205 205 205 206 209 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 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= 11935 NPrTT= 59787 LenC2= 8816 LenP2D= 27763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.01D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 204 204 205 205 206 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -797.121906496978 -797.263028606429 -0.141122109451 -797.417896493710 -0.154867887281 -794.805452938015 2.612443555695 -797.171314580804 -2.365861642789 -797.498723396281 -0.327408815478 -797.513705400835 -0.014982004554 -797.515648931555 -0.001943530720 -797.515899336674 -0.000250405119 -797.515901574738 -0.000002238065 -797.516219526175 -0.000317951437 -797.516219253490 0.000000272684 -797.516219791927 -0.000000538437 -797.516219828955 -0.000000037028 -797.516219838919 -0.000000009963 -797.516219840626 -0.000000001707 -797.516219840653 -0.000000000028 -797.516219840645 0.000000000009 -797.516219841 18 7.945286007147e+02 -4.163399647335e+03 1.419601723930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023178. IVT= 175024 IEndB= 175024 NGot= 4160749568 MDV= 3831574819 LenX= 3831574819 LenY= 3831523302 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10687075e+00 1.52137269e+00 1.71168628e-02 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 9 8 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 1 1 1 1 1 -0.063090815 -0.038990937 -0.000324817 -0.009086885 -0.053075142 -0.000725250 0.004025881 0.003725100 -0.000826790 0.001973071 -0.009189938 0.001570238 -0.001232053 -0.002457375 -0.000297104 -0.002195998 0.009045400 -0.000926933 -0.001888570 0.003010991 0.000250398 -0.004428405 -0.001905813 0.000464792 -0.004215009 -0.012867119 -0.000605609 0.004141830 -0.000947404 0.000500739 0.008755487 0.036002955 0.000641832 0.047251550 0.025694958 -0.000632207 -0.019729541 -0.000267054 0.000372695 0.001518165 0.015837628 0.000264800 0.011381087 -0.012598512 -0.000394780 0.000507866 0.011254109 0.000191064 0.006468345 -0.007732573 -0.000224255 0.011953578 0.006556726 -0.000100082 -0.000238393 -0.005853356 -0.005614769 -0.000989986 -0.005113886 0.006119707 -0.000250874 0.005936576 0.005681775 0.000098414 0.004924891 -0.006301305 0.000157250 0.005900537 -0.006408842 0.000202705 0.006097545 0.006244467 -0.000039754 -0.005679952 -0.005505982 0.000082422 -0.004931864 0.005993576 0.000634509 -0.004919124 0.003942545 0.000867580 -0.004735716 -0.003788743 0.001374728 0.005383534 -0.006186897 0.001303278 0.005970394 0.005900406 0.001456828 0.008483074 0.003537505 0.001292117 0.008663774 -0.003196405 -0.001385449 -0.003389585 -0.006608204 -0.000618179 -0.003677507 0.006588312 0.002671910 0.007130975 0.007946254 0.002553532 0.007617812 -0.007568657 -0.007006213 0.000409195 0.000108617 -0.006298895 -0.004905931 0.000031377 0.000678983 0.006417656 0.000081685 0.005157844 -0.003806213 -0.000138752 0.006186059 0.002981171 -0.000056401 0.063090815 0.011404532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.532609646582 -797.532630962859 -0.000021316277 -797.532629637133 0.000001325726 -797.532631204421 -0.000001567289 -797.532631228150 -0.000000023729 -797.532631236083 -0.000000007933 -797.532631236521 -0.000000000438 -797.532631236547 -0.000000000025 -797.532631236536 0.000000000011 -797.532631237 9 7.933242199905e+02 -4.127764764854e+03 1.402545833303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023178. IVT= 175024 IEndB= 175024 NGot= 4160749568 MDV= 3831574819 LenX= 3831574819 LenY= 3831523302 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 F 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 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13100 0.86140 1.02002 0.93170 1.18034 1.31219 1.41604 0.41234 0.47603 0.50518 1.13254 0.85915 0.97608 0.87015 1.35047 1.06232 0.95112 0.45074 0.21272 0.35393 1.17430 0.81421 0.72338 0.62090 0.85718 0.87832 0.91731 0.04711 0.13808 0.21372 1.17431 0.81421 0.72319 0.62043 0.85917 0.87798 0.91463 0.04913 0.14449 0.20439 1.17431 0.81421 0.72240 0.62270 0.86117 0.87801 0.91277 0.05018 0.14380 0.19137 1.17431 0.81422 0.72400 0.61853 0.85604 0.87762 0.91842 0.04296 0.13622 0.21023 1.17427 0.81421 0.72194 0.62856 0.84318 0.88690 0.93198 0.04163 0.10927 0.23601 1.17430 0.81425 0.72252 0.62451 0.85305 0.88107 0.91823 0.05614 0.14918 0.18915 1.17425 0.81412 0.72297 0.65665 0.87073 0.89833 0.91394 0.09568 0.16960 0.21469 1.17427 0.81424 0.72691 0.60856 0.85474 0.88381 0.93359 0.04498 0.12800 0.23011 1.17466 0.81372 0.79052 0.37048 0.93526 0.86026 0.65296 0.04806 0.05292 0.18563 1.17454 0.81410 0.75975 0.60184 0.70314 0.84289 0.97694 0.04497 0.10781 0.18965 1.17438 0.81385 0.75369 0.47307 0.90527 0.91550 0.77903 -0.09231 -0.24217 0.23533 1.17439 0.81399 0.75321 0.57119 0.93939 0.92420 0.74392 0.09387 0.08670 0.24306 1.17441 0.81400 0.75582 0.55846 0.91460 0.96238 0.72436 0.03298 0.19646 0.21531 1.17441 0.81410 0.75370 0.53265 0.91191 0.94080 0.75398 -0.02984 0.15280 0.24473 1.17441 0.81413 0.75504 0.53277 0.93525 0.92015 0.75014 0.09301 0.01041 0.24542 1.17445 0.81413 0.75934 0.53095 0.93827 0.91845 0.73563 0.12448 -0.00946 0.23845 0.51355 0.28920 0.51356 0.28913 0.51376 0.29354 0.51376 0.29361 0.51390 0.29828 0.51389 0.29820 0.51347 0.28885 0.51347 0.28880 0.51191 0.26940 0.51193 0.26976 0.51332 0.29227 0.51332 0.29226 0.50770 0.25722 0.50777 0.25733 0.51160 0.27162 0.51163 0.27163 0.51573 0.29069 0.51573 0.29082 0.51833 0.23513 0.50968 0.21216 0.51564 0.25425 0.51531 0.25133 0.51537 0.25124 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 F O 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 H H H H H -0.246238 -0.219231 -0.384518 -0.381950 -0.370915 -0.372547 -0.387957 -0.382407 -0.530951 -0.399201 0.115533 -0.215628 0.284365 -0.343910 -0.348770 -0.249234 -0.230727 -0.224686 0.197249 0.197314 0.192695 0.192635 0.187825 0.187903 0.197677 0.197731 0.218695 0.218308 0.194414 0.194424 0.235081 0.234902 0.216783 0.216740 0.193582 0.193451 0.246540 0.278160 0.230113 0.233355 0.233397 0.00000 1.33889654e+00 1.61214348e+00 -8.32926926e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4031 4.0977 -0.0212 5.3266 -135.4167 -110.1232 -109.9613 0.1380 -0.1952 -0.0038 -16.9163 8.3772 8.5391 0.1380 -0.1952 -0.0038 782.5644 16.9556 -0.8189 16.7647 107.9131 0.5234 -16.1473 -4.6174 -0.6211 -0.2782 -23454.9111 -722.8731 -173.2265 -635.9268 -14.7175 68.4478 2.4889 -3.0322 2.7193 -2988.7090 -3169.6085 -147.8500 -2.3346 -2.2040 -23.6840 0 -797.5326312 3.313E-9 2.913E-5 -12.5768763,6.2282665,6.3486098,0.102612,-0.145119,-0.0028399 C01 [X(C16H23F1O1)] 1.3388965 1.6121435 -0.0083293 @ -0.000037718 -0.000033720 0.000005508 0.000011668 0.000066869 0.000002784 0.000019503 -0.000005845 -0.000004846 0.000023902 0.000022150 0.000002648 -0.000019979 0.000015152 -0.000001403 -0.000027878 -0.000026758 0.000000690 -0.000030422 -0.000071482 -0.000006808 -0.000033749 -0.000025450 0.000002014 0.000021688 0.000136643 0.000003700 0.000068560 0.000056684 -0.000000825 -0.000028143 -0.000183551 -0.000009087 -0.000015679 -0.000020527 -0.000004990 0.000063409 0.000034384 0.000001136 -0.000017948 -0.000005090 0.000003174 -0.000093381 -0.000003001 -0.000003046 0.000004346 0.000016744 0.000000075 0.000045387 0.000004010 -0.000000049 0.000023184 0.000001610 0.000000382 -0.000000422 -0.000004935 -0.000009017 -0.000005025 -0.000007073 0.000013037 -0.000001380 0.000002077 0.000009665 -0.000004630 -0.000000627 -0.000010547 0.000000289 0.000008257 -0.000009122 0.000003339 0.000007074 0.000013391 0.000006359 0.000000734 -0.000010166 0.000003765 -0.000003865 0.000006271 0.000002099 0.000001391 0.000006426 0.000004591 0.000006299 -0.000001402 0.000000886 0.000009934 -0.000006270 0.000000261 0.000008254 0.000008699 -0.000003539 -0.000015217 -0.000002013 0.000004898 -0.000014068 0.000000808 0.000000940 -0.000012236 -0.000014742 -0.000015245 -0.000015295 0.000014289 0.000014994 0.000030036 0.000006773 -0.000000756 0.000021848 -0.000006027 -0.000016490 0.000009320 -0.000001125 0.000022497 -0.000009032 0.000000256 -0.000007561 0.000009304 0.000001157 0.000002910 -0.000011181 -0.000001674 0.000010466 0.000000178 0.000000275 227.1690031999999 AuxInfo=1/0/N:4,3,6,5,8,18,16,17,7,10,14,15,9,12,13,11,1,2/E:(7,8)(11,12)/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.3,18.1/rA:41FO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s1s10;s11;s13;s13;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000067858 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H23FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.1690031999999 0 1 AuxInfo=1/0/N:4,3,6,5,8,18,16,17,7,10,14,15,9,12,13,11,1,2/E:(7,8)(11,12)/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.3,18.1/rA:41FO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s1s10;s11;s13;s13;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14286.inp" -scrdir="/scratch/" chk=000067858-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000067858 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 19 16 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 1 1 1 1 1 18.9984033 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 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 1.0078250 1 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 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| 0.000183 0.000029 0.033779 0.009203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.314649e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.3620703837 226 524 226 68 68 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 0 227.1690031999999 AuxInfo=1/0/N:4,3,6,5,8,18,16,17,7,10,14,15,9,12,13,11,1,2/E:(7,8)(11,12)/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.3,18.1/rA:41FO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s1s10;s11;s13;s13;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.767791 0.000000 7.602773 5.255700 0.000000 6.371236 6.731018 1.545009 0.000000 8.935742 4.352833 1.545325 2.581558 0.000000 5.023412 7.785040 2.579364 1.544971 3.963011 0.000000 10.176946 2.817727 2.574207 3.959099 1.544217 5.153556 0.000000 3.831613 9.216534 3.961490 2.579177 5.160734 1.545321 6.500719 0.000000 11.489748 2.437795 3.946213 5.145264 2.563708 6.489641 1.539541 7.724438 0.000000 2.447765 10.334232 5.155016 3.959963 6.503699 2.575661 7.729183 1.548009 9.050650 0.000000 12.747667 1.266756 5.144898 6.488831 3.942383 7.724257 2.570833 9.052644 1.532096 10.299913 0.000000 1.468867 11.708520 6.469844 5.123593 7.705151 3.927791 9.029088 2.544417 10.268854 1.526070 11.588668 0.000000 14.091402 2.408172 6.510418 7.759843 5.178683 9.078083 3.965391 10.338800 2.615973 11.647831 1.506383 12.883095 0.000000 14.337640 3.704558 6.914080 7.967851 5.437719 9.399954 4.544314 10.520856 3.014589 11.923737 2.568222 13.049431 1.421256 0.000000 15.262397 2.825711 7.659723 8.994151 6.430257 10.239052 5.085520 11.563391 3.906204 12.814640 2.515416 14.101631 1.421951 2.450129 0.000000 15.688708 4.866370 8.313669 9.327420 6.822871 10.779649 5.955068 11.862972 4.426034 13.287186 3.855957 14.379414 2.458292 1.411492 2.825817 0.000000 16.535660 4.234036 8.941170 10.215911 7.635499 11.516361 6.375653 12.794366 5.073865 14.089769 3.819458 15.338327 2.458167 2.827950 1.408470 2.450167 0.000000 16.737463 5.080412 9.232043 10.367486 7.807122 11.763904 6.744936 12.934066 5.285856 14.310438 4.345740 15.470078 2.840047 2.448413 2.446551 1.414407 1.416337 0.000000 7.682039 5.215449 1.109873 2.180449 2.179052 2.808033 2.800335 4.250055 4.233085 5.271657 5.265021 6.650660 6.676922 7.202075 7.735587 8.602582 9.051675 9.438362 0.000000 7.684587 5.211001 1.109864 2.180487 2.179075 2.809240 2.799085 4.250635 4.233337 5.273438 5.263546 6.651518 6.677202 7.205038 7.734477 8.606122 9.051707 9.440482 1.775076 0.000000 6.555854 7.023061 2.180228 1.110304 2.811456 2.180175 4.249383 2.807608 5.265682 4.250090 6.667283 5.242031 7.849794 7.938787 9.128246 9.258398 10.294466 10.355454 3.096012 2.535670 0.000000 6.554380 7.025750 2.180233 1.110313 2.810276 2.180161 4.249424 2.807959 5.264227 4.249464 6.667439 5.242231 7.848307 7.934510 9.128103 9.253442 10.293203 10.352026 2.536614 3.096043 1.776470 0.000000 9.065299 4.796767 2.178812 2.808608 1.110721 4.249117 2.184027 5.277049 2.796569 6.681962 4.231305 7.782763 5.312115 5.391001 6.617890 6.723695 7.740385 7.788680 2.532913 3.094035 3.134310 2.579729 0.000000 9.066456 4.793793 2.178867 2.807494 1.110708 4.249208 2.183928 5.276313 2.798048 6.682453 4.230972 7.782283 5.313688 5.395640 6.618034 6.728806 7.741687 7.792144 3.094057 2.534086 2.579812 3.130571 1.777109 0.000000 5.141479 7.759268 2.808946 2.180290 4.250976 1.109733 5.271187 2.179757 6.668778 2.800743 7.805837 4.217594 9.199141 9.614395 10.297007 11.004582 11.603347 11.927258 2.580463 3.133774 3.095831 2.535577 4.441188 4.783959 0.000000 5.143740 7.756334 2.808565 2.180280 4.251510 1.109735 5.270757 2.179773 6.669615 2.802047 7.805306 4.217829 9.200062 9.617679 10.296731 11.008524 11.604099 11.929945 3.131294 2.581365 2.535912 3.095818 4.784356 4.443161 1.775505 0.000000 10.245893 2.730010 2.812565 4.255849 2.186209 5.280695 1.106747 6.688787 2.172045 7.816570 2.797337 9.167851 4.229259 4.971983 5.192247 6.352594 6.524311 7.022401 3.131411 2.581132 4.450980 4.790927 3.102158 2.546698 5.458595 5.162477 0.000000 10.243250 2.735527 2.810990 4.255560 2.186146 5.279013 1.106791 6.688090 2.171992 7.814529 2.799291 9.166876 4.229182 4.969317 5.193606 6.349607 6.524551 7.020745 2.580759 3.126963 4.790636 4.452638 2.547978 3.102053 5.161195 5.454852 1.763613 0.000000 4.132060 9.430992 4.246857 2.805033 5.275690 2.178751 6.678459 1.110175 7.800972 2.186890 9.178387 2.778553 10.402144 10.492318 11.664729 11.801568 12.852950 12.918383 4.440851 4.782736 3.128402 2.575931 5.155659 5.451821 2.534110 3.094244 7.038436 6.812351 0.000000 4.133334 9.429349 4.247365 2.806170 5.277345 2.178741 6.679085 1.110170 7.802930 2.187055 9.178996 2.777742 10.404187 10.496815 11.665582 11.806803 12.854842 12.922287 4.782672 4.440578 2.576792 3.130811 5.455717 5.156604 3.094223 2.533118 6.811918 7.038367 1.777007 0.000000 11.604439 3.155335 4.245674 5.273006 2.801971 6.680414 2.186488 7.813768 1.110537 9.192499 2.159396 10.338915 2.858170 2.917849 4.195212 4.260579 5.217645 5.246566 4.778807 4.439787 5.156792 5.450184 3.125119 2.576985 7.032040 6.807053 2.544197 3.096129 7.931115 7.733582 0.000000 11.603599 3.157506 4.245630 5.274475 2.803530 6.680387 2.186402 7.814891 1.110478 9.192190 2.159800 10.339776 2.856379 2.913017 4.194720 4.255842 5.216127 5.243296 4.437269 4.778986 5.455287 5.156803 2.577075 3.130120 6.804259 7.032812 3.096061 2.542539 7.732733 7.936136 1.767445 0.000000 2.673954 10.328316 5.286385 4.258589 6.694096 2.817855 7.820559 2.188002 9.191219 1.106946 10.373471 2.158257 11.753914 12.103578 12.873167 13.479973 14.172602 14.455525 5.167709 5.467437 4.793262 4.449849 6.815046 7.044615 2.587248 3.141259 7.951378 7.748432 2.542561 3.103522 9.461729 9.292668 0.000000 2.676797 10.325416 5.285651 4.258696 6.694567 2.816715 7.819956 2.188049 9.191965 1.106939 10.372884 2.158562 11.754741 12.106777 12.872808 13.483928 14.173289 14.458218 5.463411 5.168769 4.451957 4.792813 7.044611 6.817679 3.137341 2.587405 7.749869 7.946931 3.103447 2.543886 9.295716 9.462174 1.780315 0.000000 2.074948 11.939911 6.712637 5.310680 7.854464 4.273658 9.225166 2.839029 10.399408 2.194799 11.756109 1.106522 13.007039 13.105602 14.254731 14.409867 15.460087 15.535047 7.062648 6.831011 5.194305 5.496634 7.979957 7.774064 4.803492 4.455112 9.319694 9.489638 3.175635 2.617656 10.351033 10.506521 3.096450 2.521550 0.000000 2.075012 11.939883 6.710540 5.307442 7.850807 4.272260 9.222787 2.836188 10.395446 2.194599 11.753609 1.106543 13.002994 13.098914 14.251980 14.402295 15.456180 15.528893 6.830011 7.061578 5.491379 5.191071 7.770741 7.973908 4.455742 4.802587 9.488383 9.318396 2.615260 3.170056 10.499572 10.347795 2.522870 3.096658 1.812665 0.000000 13.559669 4.061301 6.309539 7.218715 4.780561 8.701173 4.161375 9.729152 2.647187 11.175479 2.805157 12.233633 2.189148 1.094893 3.447963 2.167907 3.922777 3.434985 6.685463 6.689873 7.129461 7.123556 4.638111 4.644745 8.977943 8.982449 4.715460 4.711443 9.655421 9.661231 2.371210 2.364284 11.401515 11.405902 12.257013 12.248989 0.000000 15.204472 2.458221 7.644784 9.069958 6.574745 10.202669 5.110868 11.600353 4.199313 12.764610 2.674949 14.114119 2.163396 3.431327 1.095194 3.920694 2.189848 3.449425 7.627060 7.623995 9.280646 9.282333 6.865966 6.864261 10.190664 10.188658 5.074525 5.077834 11.764108 11.763270 4.630103 4.631112 12.768063 12.765968 14.313820 14.312956 4.339596 0.000000 15.987126 5.836911 8.802463 9.679268 7.272009 11.177189 6.595025 12.156404 5.057203 13.625774 4.741552 14.634510 3.449839 2.176371 3.921330 1.095514 3.442988 2.179027 9.154913 9.159897 9.537617 9.530988 7.075922 7.082617 11.457207 11.462562 7.061049 7.056925 12.035333 12.042140 4.761648 4.755923 13.865051 13.870520 14.618576 14.609255 2.492927 5.016189 0.000000 17.436604 4.884817 9.833872 11.158423 8.587087 12.413226 7.259670 13.731101 6.041549 14.988843 4.689154 16.271183 3.449888 3.923452 2.174297 3.442762 1.095503 2.180900 9.893937 9.893135 11.266036 11.265608 8.727564 8.728047 12.461945 12.461929 7.334025 7.335031 13.815169 13.816282 6.226898 6.226022 15.041300 15.041196 16.412917 16.409883 5.018271 2.528824 4.347967 0.000000 17.774243 6.151920 10.299136 11.403151 8.856117 12.817830 7.828934 13.960721 6.355448 15.354611 5.441478 16.490306 3.935853 3.440897 3.439387 2.179944 2.182422 1.095806 10.514940 10.517518 11.364152 11.360210 8.802912 8.806806 12.992573 12.995748 8.108796 8.106812 13.922359 13.926798 6.269454 6.265961 15.510987 15.514231 16.537323 16.530532 4.337380 4.358808 2.509665 2.512954 0.000000 C16H23FO 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 0 227.1690031999999 AuxInfo=1/0/N:4,3,6,5,8,18,16,17,7,10,14,15,9,12,13,11,1,2/E:(7,8)(11,12)/CRV:6.3,7.3,8.3,11.3,12.3,15.3,16.3,18.1/rA:41FO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s1s10;s11;s13;s13;s14;s15;s16s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1194769 0.0677870 0.0659320 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= 11935 NPrTT= 59787 LenC2= 8816 LenP2D= 27763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.01D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 204 204 205 205 206 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -797.161910351183 -797.290821801238 -0.128911450056 -797.405235557193 -0.114413755955 -794.935887979087 2.469347578106 -797.194525749512 -2.258637770424 -797.515743320288 -0.321217570776 -797.527704661629 -0.011961341341 -797.531757290941 -0.004052629312 -797.532208386220 -0.000451095279 -797.532211703855 -0.000003317635 -797.532630506212 -0.000418802357 -797.532629824415 0.000000681796 -797.532630892885 -0.000001068469 -797.532630896317 -0.000000003432 -797.532630929175 -0.000000032858 -797.532630935372 -0.000000006197 -797.532630935426 -0.000000000054 -797.532630935464 -0.000000000038 -797.532630935 18 7.933242210133e+02 -4.127764738318e+03 1.402545815985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 402653184 MDV= 73478507 LenX= 73478507 LenY= 73426990 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= 25651 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860252. 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= 25651 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= 1.07D-14 1.00D-09 XBig12= 3.21D+02 1.12D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.08D+02 2.74D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.28D-01 7.33D-02. 122 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 9.83D-05 1.50D-03. 63 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.60D-08 1.37D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.69D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 6.86D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.771 9.946 168.430 -0.047 -0.018 108.113 350.288 28.393 348.126 -0.074 -0.139 184.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2155.100S Thu Jun 1 18:24:32 2017 -24.23163 -18.75333 -9.98904 -9.96456 -9.92520 -9.92369 -9.92349 -9.92110 -9.91898 -9.91617 -9.90732 -9.90091 -9.89930 -9.89369 -9.89159 -9.89127 -9.89035 -9.88931 -1.04820 -0.94802 -0.78982 -0.73947 -0.72769 -0.70735 -0.69305 -0.68782 -0.66096 -0.61962 -0.58337 -0.56343 -0.55250 -0.53343 -0.52018 -0.51603 -0.49490 -0.46263 -0.44358 -0.43160 -0.42414 -0.41405 -0.41327 -0.41165 -0.40054 -0.39092 -0.38824 -0.38603 -0.37170 -0.36352 -0.35977 -0.34498 -0.34137 -0.33343 -0.32125 -0.32029 -0.31817 -0.30850 -0.30820 -0.29522 -0.29316 -0.28364 -0.28263 -0.28171 -0.27679 -0.27119 -0.26038 -0.24118 -0.23762 -0.20240 -0.09665 -0.05033 -0.01011 0.03621 0.07749 0.07835 0.08185 0.08602 0.09547 0.09822 0.10447 0.11755 0.11981 0.12351 0.13002 0.13178 0.14036 0.14825 0.14889 0.15177 0.15610 0.16597 0.16662 0.17026 0.17797 0.18753 0.18883 0.18960 0.19211 0.19472 0.20023 0.20852 0.21478 0.21861 0.22267 0.23110 0.23199 0.23913 0.24144 0.24990 0.26348 0.26448 0.27363 0.27679 0.28436 0.28487 0.29200 0.29851 0.30284 0.31308 0.31330 0.31895 0.32364 0.32925 0.33485 0.33744 0.34510 0.35576 0.36387 0.36602 0.37033 0.37131 0.37583 0.38137 0.39683 0.40249 0.40885 0.41310 0.42027 0.42503 0.44269 0.45439 0.45637 0.46581 0.47168 0.47619 0.48787 0.48844 0.50128 0.52085 0.52295 0.52371 0.54921 0.55021 0.56747 0.58692 0.60488 0.61304 0.62328 0.66131 0.69272 0.70333 0.72112 0.79584 0.79669 0.82007 0.83205 0.85655 0.88051 0.88944 0.90358 0.91869 0.93392 0.93882 0.95268 0.96374 0.96866 0.96954 0.97380 0.97588 0.98673 1.00165 1.01160 1.02336 1.02885 1.04321 1.04847 1.08215 1.11064 1.11562 1.11699 1.14404 1.14915 1.15461 1.15805 1.16350 1.16800 1.17023 1.18432 1.21305 1.26461 1.29686 1.29733 1.33150 1.39149 1.45619 1.48473 1.55737 1.66413 1.87111 22.31419 22.46823 22.49470 22.53062 22.54186 22.56364 22.58635 22.60203 22.62910 22.65241 22.66725 22.67797 22.68355 22.68981 22.69346 22.76594 41.54321 52.96567 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 F O 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 H H H H H -0.246238 -0.219230 -0.384518 -0.381950 -0.370915 -0.372547 -0.387957 -0.382406 -0.530951 -0.399200 0.115531 -0.215629 0.284369 -0.343913 -0.348771 -0.249235 -0.230728 -0.224685 0.197249 0.197314 0.192695 0.192635 0.187825 0.187903 0.197677 0.197731 0.218695 0.218308 0.194414 0.194423 0.235080 0.234902 0.216783 0.216740 0.193583 0.193450 0.246540 0.278160 0.230114 0.233355 0.233397 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 F O C C C C C C C C C C C C C C C C -0.246238 -0.219230 0.010044 0.003380 0.004813 0.022861 0.049046 0.006431 -0.060969 0.034323 0.115531 0.171404 0.284369 -0.097372 -0.070610 -0.019121 0.002627 0.008712 0.00000 1.33817801e+00 1.61274584e+00 6.69907776e-03 2.50771097e+02 9.94579864e+00 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