Gaussian 09 GINC-KIMIK2072 CBGUSER 000017346 EM64L-G09RevD.01 22-Apr-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 247.20170319999988 0 1 AuxInfo=1/0/N:12,18,20,17,19,15,16,13,14,8,11,4,7,9,5,6,2,10,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s1s3;s9s10;s4;s5;s6;s7;s9;s13;s15s17;s14;s16s19;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18403.inp" -scrdir="/scratch/" chk=000017346.chk nprocshared=4 mem=3GB #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 000017346 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 19 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 18.9984033 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 10 3 6 8 4 10 5 12 7 13 9 14 8 15 21 11 16 11 22 23 24 25 17 26 19 27 18 28 20 29 18 30 31 20 32 33 1.3418 1.4164 1.4409 1.4186 1.4059 1.3975 1.4013 1.5068 1.4064 1.4055 1.4194 1.4177 1.408 1.4058 1.0886 1.3966 1.4055 1.3908 1.0884 1.0857 1.0965 1.0966 1.3947 1.0811 1.3977 1.0869 1.3952 1.0881 1.3913 1.0886 1.3908 1.0862 1.0861 1.386 1.0862 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 4 3 3 5 4 4 7 2 2 9 5 5 8 2 2 7 6 6 11 1 1 3 9 9 10 4 4 4 23 23 24 5 5 17 6 6 19 7 7 18 9 9 20 13 13 18 15 15 17 14 14 20 16 16 19 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 8 8 4 10 10 5 12 12 7 13 13 9 14 14 8 15 15 7 21 21 11 16 16 3 11 11 10 22 22 23 24 25 24 25 25 17 26 26 19 27 27 18 28 28 20 29 29 18 30 30 17 31 31 20 32 32 19 33 33 119.1885 116.6357 124.1758 120.6687 119.9357 119.3956 121.6937 120.5704 117.736 118.9102 121.631 119.4588 119.2171 124.2023 116.5806 119.1698 119.1689 121.6613 122.922 119.8345 117.2435 119.912 120.6457 119.4424 122.3923 116.6695 120.9382 120.8085 120.6967 118.4948 118.9802 109.6078 109.6047 104.0687 104.0256 110.2119 120.7074 125.3676 113.925 122.2112 121.1553 116.6335 120.8056 120.4865 118.7079 121.0224 120.5423 118.4352 119.91 120.1139 119.9761 119.9493 119.983 120.0677 119.9865 119.9026 120.1109 119.5535 120.1789 120.2676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 3 3 8 8 3 3 6 6 2 2 10 10 2 2 4 4 3 3 12 12 3 3 3 5 5 5 4 4 13 13 4 4 7 7 2 2 14 14 2 2 9 9 5 5 15 15 5 5 8 8 6 6 16 16 6 6 11 11 1 1 3 3 5 5 26 26 6 6 27 27 7 7 28 28 9 9 29 29 13 13 30 30 14 14 32 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 10 10 10 10 5 5 5 5 12 12 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 4 10 4 10 9 14 9 14 7 21 7 21 5 12 5 12 1 11 1 11 7 13 7 13 23 24 25 23 24 25 8 15 8 15 17 26 17 26 11 16 11 16 19 27 19 27 2 21 2 21 18 28 18 28 10 22 10 22 20 29 20 29 9 22 9 22 18 30 18 30 20 32 20 32 17 31 17 31 19 33 19 33 15 31 15 31 16 33 16 33 179.9954 0.0049 -0.0003 -179.9908 -0.0046 179.9997 179.9908 -0.0049 -0.0045 -179.9985 180.0 0.0061 0.0002 179.9953 179.9908 -0.0141 -179.9443 -0.0002 0.0651 -179.9908 0.0045 179.9952 -179.9907 0.0 179.9022 -60.6067 60.4719 -0.1026 119.3886 -119.5328 -0.009 179.9954 -179.9999 0.0045 180.0 -0.013 -0.0094 179.9776 -0.0003 -179.9955 179.9957 0.0004 179.9954 -0.0071 -0.0004 179.9971 0.0093 -179.9966 -179.9952 -0.0011 0.0097 179.9967 -179.9857 0.0012 0.0051 179.9844 -179.9996 -0.0203 0.0045 179.991 -179.9907 -0.0042 179.9423 -0.0375 -0.0049 -179.9847 0.0 180.0 -179.9884 0.0116 -0.0046 -179.995 179.9978 0.0074 -0.0192 179.9889 179.9936 0.0018 -0.0095 179.9987 -179.9963 0.0119 0.0142 -179.9939 -179.9858 0.0061 0.0095 -179.9987 179.9998 -0.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9621 LenP2D= 31935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.05D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00676 0.01489 0.01738 0.01775 0.01815 0.01905 0.01937 0.01948 0.01992 0.01995 0.02001 0.02005 0.02028 0.02039 0.02060 0.02084 0.02085 0.02086 0.02108 0.02146 0.02155 0.02170 0.02174 0.02178 0.02189 0.02189 0.02202 0.02241 0.06962 0.07142 0.14315 0.15807 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16091 0.16452 0.20433 0.21990 0.22008 0.22559 0.22627 0.23586 0.23960 0.24479 0.24597 0.24865 0.25007 0.25030 0.27913 0.32186 0.34010 0.34067 0.34442 0.34888 0.34978 0.34988 0.35037 0.35191 0.35248 0.35259 0.35289 0.35350 0.35639 0.35953 0.37117 0.38647 0.39472 0.40605 0.41051 0.41347 0.42638 0.42838 0.43417 0.43743 0.44145 0.44889 0.45400 0.45547 0.45746 0.45969 0.46641 0.47302 0.47512 0.50302 0.54155 0.70326 RFO step: Lambda=-9.74101229D-07. 1 2 0.00043447 0.00000009 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.67727 2.76997 2.78873 2.65591 2.70444 2.74990 2.72136 2.87835 2.75032 2.72756 2.71713 2.69695 2.67523 2.71887 2.06718 2.72679 2.69647 2.59155 2.06808 2.07458 2.08469 2.08465 2.63365 2.06435 2.65282 2.06660 2.62784 2.07219 2.64714 2.07125 2.70905 2.07019 2.06956 2.68717 2.06987 2.06950 2.11200 2.05990 2.11129 2.11457 2.00394 2.16468 2.08039 2.11076 2.09204 2.08518 2.15611 2.04189 2.08637 2.14478 2.05204 2.09010 2.09404 2.09904 2.13623 2.09834 2.04862 2.07848 2.10057 2.10413 2.08222 2.01717 2.18379 2.10179 2.09851 2.08289 1.95895 1.94349 1.94345 1.87874 1.87869 1.85574 2.12476 2.09611 2.06231 2.12159 2.09871 2.06288 2.11353 2.06652 2.10313 2.10714 2.07439 2.10166 2.10678 2.09018 2.08623 2.08537 2.10555 2.09226 2.10074 2.08986 2.09259 2.08430 2.10164 2.09725 3.14140 -0.00021 -0.00015 3.14142 0.00007 -3.14151 -3.14156 0.00004 -0.00007 3.14156 3.14156 0.00001 0.00030 -3.14122 -3.14127 0.00039 -3.14125 0.00021 0.00033 -3.14140 -0.00023 3.14131 3.14129 -0.00036 3.14047 -1.03504 1.03287 -0.00105 2.10662 -2.10865 0.00001 -3.14156 -3.14153 0.00008 -3.14159 -0.00009 -0.00005 3.14145 0.00009 -3.14157 -3.14151 0.00001 3.14157 -0.00001 -0.00001 3.14159 0.00014 -3.14149 -3.14147 0.00008 -0.00005 3.14156 3.14156 -0.00001 -0.00010 3.14140 3.14156 -0.00012 0.00000 -3.14159 3.14152 -0.00007 3.14140 -0.00010 -0.00005 -3.14156 -0.00001 3.14156 -3.14152 0.00006 0.00000 -3.14159 3.14159 0.00000 -0.00002 -3.14158 3.14156 -0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00005 -3.14157 -3.14152 0.00004 0.00001 -3.14159 -3.14159 0.00000 0.00046 0.00012 -0.00006 -0.00013 0.00028 -0.00011 0.00027 0.00002 -0.00002 0.00009 0.00003 0.00005 0.00002 0.00007 0.00001 0.00006 0.00005 0.00004 0.00000 0.00005 0.00002 0.00002 0.00007 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00004 0.00002 0.00003 0.00003 0.00004 0.00008 0.00003 0.00003 0.00004 0.00008 -0.00012 -0.00009 -0.00007 0.00016 -0.00006 -0.00001 0.00008 -0.00001 0.00005 -0.00004 0.00001 -0.00002 0.00001 0.00004 0.00006 -0.00010 0.00004 -0.00004 0.00001 -0.00004 0.00001 0.00003 0.00015 -0.00023 0.00008 -0.00003 0.00002 0.00001 -0.00005 0.00004 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00006 0.00003 -0.00004 0.00010 0.00011 0.00008 0.00003 0.00009 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00005 0.00004 -0.00009 -0.00004 -0.00003 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00003 0.00007 0.00000 -0.00007 0.00009 -0.00002 -0.00007 -0.00006 0.00004 0.00004 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00044 -0.00004 -0.00017 0.00018 0.00004 0.00013 0.00005 0.00015 0.00000 0.00019 0.00009 -0.00001 -0.00003 0.00014 0.00005 0.00005 0.00007 -0.00004 0.00001 0.00004 0.00003 0.00002 0.00006 0.00005 0.00009 0.00007 0.00009 0.00013 0.00007 0.00008 0.00006 0.00014 -0.00020 -0.00011 -0.00027 0.00038 -0.00013 -0.00021 0.00034 -0.00001 0.00010 -0.00009 0.00008 -0.00007 -0.00002 0.00011 0.00019 -0.00030 0.00000 -0.00009 0.00009 -0.00009 0.00005 0.00004 0.00027 -0.00074 0.00047 -0.00025 0.00011 0.00014 -0.00032 0.00017 0.00017 0.00003 0.00003 -0.00007 -0.00001 0.00016 -0.00015 -0.00002 -0.00010 0.00011 -0.00012 0.00017 -0.00005 -0.00005 0.00014 -0.00009 0.00003 0.00009 -0.00012 0.00001 0.00001 -0.00002 0.00002 -0.00008 0.00006 0.00001 -0.00010 0.00009 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00003 0.00011 0.00003 -0.00003 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.67837 2.77016 2.78864 2.65564 2.70482 2.74949 2.72179 2.87831 2.75015 2.72774 2.71717 2.69708 2.67528 2.71903 2.06717 2.72698 2.69656 2.59154 2.06804 2.07471 2.08474 2.08470 2.63372 2.06431 2.65284 2.06665 2.62787 2.07221 2.64720 2.07130 2.70914 2.07026 2.06966 2.68729 2.06993 2.06958 2.11206 2.06004 2.11109 2.11446 2.00367 2.16506 2.08025 2.11056 2.09237 2.08517 2.15621 2.04180 2.08645 2.14472 2.05202 2.09021 2.09423 2.09874 2.13623 2.09824 2.04871 2.07839 2.10063 2.10417 2.08249 2.01643 2.18427 2.10154 2.09863 2.08302 1.95863 1.94365 1.94362 1.87877 1.87872 1.85567 2.12475 2.09628 2.06216 2.12158 2.09861 2.06300 2.11341 2.06670 2.10308 2.10709 2.07453 2.10157 2.10681 2.09026 2.08611 2.08538 2.10557 2.09224 2.10075 2.08978 2.09265 2.08431 2.10154 2.09734 3.14141 -0.00021 -0.00015 3.14142 0.00008 -3.14151 -3.14154 0.00005 -0.00007 3.14157 3.14155 0.00000 0.00030 -3.14123 -3.14127 0.00039 -3.14125 0.00019 0.00031 -3.14143 -0.00023 3.14131 3.14130 -0.00035 3.14050 -1.03507 1.03298 -0.00102 2.10659 -2.10854 0.00002 -3.14156 -3.14152 0.00009 3.14159 -0.00009 -0.00005 3.14145 0.00008 -3.14158 -3.14151 0.00001 3.14158 0.00000 -0.00001 3.14159 0.00014 -3.14150 -3.14147 0.00007 -0.00005 3.14156 3.14156 -0.00001 -0.00010 3.14141 3.14156 -0.00012 0.00000 -3.14159 3.14152 -0.00007 3.14141 -0.00010 -0.00004 -3.14155 -0.00001 3.14156 -3.14152 0.00005 0.00001 -3.14159 3.14159 0.00000 -0.00002 -3.14158 3.14156 -0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00005 -3.14157 -3.14152 0.00004 0.00001 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000059 0.001814 0.000434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.505115e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 10 3 6 8 4 10 5 12 7 13 9 14 8 15 21 11 16 11 22 23 24 25 17 26 19 27 18 28 20 29 18 30 31 20 32 33 1.4167 1.4658 1.4757 1.4054 1.4311 1.4552 1.4401 1.5232 1.4554 1.4434 1.4378 1.4272 1.4157 1.4388 1.0939 1.443 1.4269 1.3714 1.0944 1.0978 1.1032 1.1032 1.3937 1.0924 1.4038 1.0936 1.3906 1.0966 1.4008 1.0961 1.4336 1.0955 1.0952 1.422 1.0953 1.0951 -DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 6 2 2 4 3 3 5 4 4 7 2 2 9 5 5 8 2 2 7 6 6 11 1 1 3 9 9 10 4 4 4 23 23 24 5 5 17 6 6 19 7 7 18 9 9 20 13 13 18 15 15 17 14 14 20 16 16 19 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 8 8 4 10 10 5 12 12 7 13 13 9 14 14 8 15 15 7 21 21 11 16 16 3 11 11 10 22 22 23 24 25 24 25 25 17 26 26 19 27 27 18 28 28 20 29 29 18 30 30 17 31 31 20 32 32 19 33 33 121.0087 118.0234 120.9679 121.156 114.8173 124.0267 119.1973 120.9379 119.8649 119.4722 123.5359 116.9919 119.5401 122.887 117.573 119.7541 119.9795 120.2664 122.397 120.226 117.377 119.0882 120.3539 120.5579 119.3025 115.5753 125.1222 120.4235 120.2359 119.3406 112.2396 111.3535 111.3517 107.6438 107.6411 106.3258 121.74 120.0985 118.1615 121.5582 120.2474 118.1944 121.0963 118.4031 120.5006 120.73 118.8539 120.4162 120.7094 119.7583 119.5323 119.4829 120.6393 119.8778 120.3633 119.74 119.8966 119.4216 120.415 120.1634 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0002|-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 = -0.0001|-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 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 6 6 8 8 3 3 8 8 3 3 6 6 2 2 10 10 2 2 4 4 3 3 12 12 3 3 3 5 5 5 4 4 13 13 4 4 7 7 2 2 14 14 2 2 9 9 5 5 15 15 5 5 8 8 6 6 16 16 6 6 11 11 1 1 3 3 5 5 26 26 6 6 27 27 7 7 28 28 9 9 29 29 13 13 30 30 14 14 32 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 10 10 10 10 5 5 5 5 12 12 12 12 12 12 7 7 7 7 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 4 10 4 10 9 14 9 14 7 21 7 21 5 12 5 12 1 11 1 11 7 13 7 13 23 24 25 23 24 25 8 15 8 15 17 26 17 26 11 16 11 16 19 27 19 27 2 21 2 21 18 28 18 28 10 22 10 22 20 29 20 29 9 22 9 22 18 30 18 30 20 32 20 32 17 31 17 31 19 33 19 33 15 31 15 31 16 33 16 179.989 -0.012 -0.0088 179.9902 0.0041 -179.9955 -179.9981 0.0023 -0.004 179.9982 179.9982 0.0004 0.0173 -179.9786 -179.9816 0.0225 -179.9801 0.0119 0.0188 -179.9892 -0.0132 179.9837 179.9828 -0.0204 179.9355 -59.3035 59.1794 -0.0604 120.7006 -120.8165 0.0008 -179.9981 -179.9962 0.0049 180.0001 -0.0051 -0.003 179.9918 0.0053 -179.9989 -179.9951 0.0007 179.9988 -0.0007 -0.0008 179.9997 0.008 -179.9942 -179.9931 0.0047 -0.003 179.9981 179.9981 -0.0008 -0.006 179.9889 179.9982 -0.007 -0.0001 -179.9999 179.9956 -0.0041 179.9892 -0.0057 -0.003 -179.998 -0.0008 179.9981 -179.9958 0.0032 0.0003 -179.9997 179.9997 -0.0002 -0.001 -179.9993 179.9979 -0.0005 -0.0004 179.9997 179.9993 -0.0006 0.0029 -179.9987 -179.9961 0.0023 0.0004 -179.9997 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.20170319999988 AuxInfo=1/0/N:12,18,20,17,19,15,16,13,14,8,11,4,7,9,5,6,2,10,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s1s3;s9s10;s4;s5;s6;s7;s9;s13;s15s17;s14;s16s19;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.679973 0.000000 2.400566 1.416416 0.000000 2.807958 2.452432 1.405942 0.000000 4.209266 2.864764 2.451652 1.401333 0.000000 4.157136 1.440947 2.464401 3.759240 4.305127 0.000000 5.046854 2.483174 2.820117 2.418129 1.406424 3.820446 0.000000 4.813088 1.418601 2.412529 2.770154 2.427127 2.526909 1.408026 0.000000 3.617734 2.467367 2.824572 4.230181 5.124979 1.419445 4.949130 3.795922 0.000000 1.341795 2.436194 1.397548 2.420470 3.715684 2.816951 4.217306 3.702385 2.423700 0.000000 2.325930 2.819618 2.426112 3.701471 4.876982 2.437682 5.092792 4.235917 1.396566 1.390795 0.000000 2.482289 3.835101 2.530187 1.506762 2.489863 4.993660 3.784235 4.276731 5.143144 2.859355 4.248744 0.000000 5.084173 4.270190 3.742150 2.450479 1.405456 5.710576 2.428493 3.710563 6.495773 4.870713 6.132728 2.842964 0.000000 5.570572 2.526444 3.792185 4.976400 5.257214 1.417723 4.442536 3.034748 2.413642 4.232306 3.702206 6.310679 6.636480 0.000000 6.419414 3.769332 4.225875 3.700100 2.425184 4.983873 1.405786 2.456973 6.222510 5.622939 6.472768 4.914503 2.782788 5.331920 0.000000 4.744815 3.761130 4.229754 5.635062 6.508594 2.454365 6.231137 4.978827 1.405455 3.699668 2.419779 6.502130 7.889027 2.770836 7.435194 0.000000 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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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13091 0.86135 1.02310 0.91075 1.42248 1.13750 1.38929 0.46547 0.32780 0.49506 1.17427 0.81366 0.75056 0.43578 0.93058 0.92109 0.78491 -0.17605 -0.24413 0.21284 1.17417 0.81369 0.74762 0.43844 0.93772 0.92688 0.82071 -0.04189 -0.02571 0.23296 1.17432 0.81368 0.75319 0.40204 0.92695 0.91896 0.75625 -0.06036 -0.04941 0.21043 1.17423 0.81365 0.75463 0.42610 0.93861 0.93550 0.79181 -0.07376 -0.20054 0.20924 1.17426 0.81371 0.75003 0.45103 0.91912 0.92964 0.79113 -0.09585 -0.09730 0.21192 1.17426 0.81368 0.75748 0.38294 0.94189 0.93536 0.77661 -0.13491 -0.36887 0.19835 1.17429 0.81385 0.74262 0.60979 0.92066 0.93990 0.77608 0.31337 0.25578 0.25276 1.17426 0.81374 0.75829 0.38538 0.94125 0.93198 0.78066 -0.19195 -0.33884 0.20076 1.17435 0.81371 0.77456 0.28022 0.97281 0.72709 0.84784 0.04106 0.02249 0.19504 1.17425 0.81394 0.74218 0.59588 0.92437 0.94332 0.79776 0.27500 0.18731 0.26750 1.17411 0.81423 0.72152 0.72455 0.94600 0.88429 0.93260 0.22746 0.15819 0.22932 1.17433 0.81393 0.75332 0.52670 0.92773 0.95244 0.75614 0.05445 0.20331 0.24004 1.17434 0.81397 0.75107 0.54103 0.93552 0.93356 0.75975 0.07377 0.13631 0.24274 1.17434 0.81395 0.75219 0.55038 0.93065 0.94201 0.76029 0.11470 0.19305 0.24804 1.17433 0.81396 0.75144 0.55254 0.92567 0.94480 0.76598 0.09446 0.18952 0.24924 1.17437 0.81406 0.75403 0.52563 0.94786 0.92566 0.75538 0.15581 -0.01493 0.24786 1.17437 0.81408 0.75494 0.51863 0.93703 0.93724 0.75387 0.05666 0.06027 0.24226 1.17436 0.81406 0.75338 0.51776 0.92575 0.94473 0.76203 0.00399 0.12542 0.24483 1.17436 0.81408 0.75452 0.52242 0.94887 0.92897 0.75516 0.14837 -0.03202 0.23862 0.52119 0.24154 0.51435 0.22726 0.52280 0.23625 0.51132 0.24600 0.51131 0.24604 0.52338 0.24121 0.52295 0.24826 0.52073 0.22800 0.52043 0.22935 0.52086 0.24408 0.52065 0.24329 0.52029 0.24543 0.52082 0.24211 -0.2840 1.0119 0.0004 1.0510 -96.1782 -105.7043 -121.4180 1.3432 0.0014 -0.0031 11.5886 2.0625 -13.6511 1.3432 0.0014 -0.0031 9.1945 37.0759 -0.0068 -0.8588 -0.0165 0.0123 1.9152 -10.0639 0.0070 -0.0029 -4904.7543 -1926.9757 -139.1531 -32.4439 0.0225 -10.6930 -0.0366 -0.0056 0.0282 -1116.0332 -1077.1292 -370.1730 0.0012 -0.0051 -7.1319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.20170319999988 AuxInfo=1/0/N:12,18,20,17,19,15,16,13,14,8,11,4,7,9,5,6,2,10,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s1s3;s9s10;s4;s5;s6;s7;s9;s13;s15s17;s14;s16s19;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.771279 0.000000 2.478456 1.465807 0.000000 2.949815 2.523362 1.431129 0.000000 4.387687 2.891992 2.476427 1.440080 0.000000 4.252517 1.475731 2.560300 3.872700 4.367721 0.000000 5.209866 2.472134 2.854328 2.500882 1.455406 3.821082 0.000000 4.935366 1.405449 2.461645 2.866600 2.483417 2.507492 1.415669 0.000000 3.704808 2.517435 2.939778 4.370906 5.227351 1.437844 4.989550 3.806257 0.000000 1.416749 2.461040 1.455184 2.548804 3.841516 2.837388 4.305565 3.748572 2.442735 0.000000 2.359105 2.867020 2.508886 3.820720 4.985088 2.483307 5.159617 4.272334 1.442955 1.371387 0.000000 2.661378 3.923516 2.570890 1.523157 2.564827 5.130858 3.897748 4.389755 5.316445 3.030153 4.400250 0.000000 5.366979 4.332665 3.825190 2.540428 1.443365 5.808098 2.471509 3.773515 6.654854 5.085658 6.317456 2.998261 0.000000 5.676911 2.549852 3.880817 5.072501 5.281513 1.427164 4.389270 2.973849 2.450281 4.263243 3.771011 6.434504 6.673047 0.000000 6.626657 3.778376 4.293092 3.815871 2.506182 4.981317 1.438767 2.475352 6.264630 5.743738 6.560075 5.070993 2.829716 5.247201 0.000000 4.850045 3.828603 4.366567 5.797676 6.625566 2.485370 6.274444 4.992073 1.426913 3.743036 2.492348 6.704081 8.060519 2.819724 7.466587 0.000000 6.712464 5.152407 4.953653 3.811107 2.478316 6.588759 2.839277 4.254909 7.613814 6.308685 7.461207 4.391898 1.393668 7.228040 2.439492 8.974656 0.000000 7.267405 4.935101 5.152565 4.324631 2.885077 6.244494 2.463833 3.750281 7.452045 6.596388 7.574264 5.275714 2.457241 6.613279 1.390592 8.718059 1.433567 0.000000 6.464957 3.835585 5.030754 6.324140 6.649923 2.470745 5.792984 4.377452 2.828501 5.103950 4.271455 7.600703 8.056303 1.403813 6.622384 2.437480 8.631842 7.997629 0.000000 6.122095 4.344925 5.233882 6.636716 7.236588 2.869548 6.615234 5.227191 2.457868 4.900354 3.776165 7.722991 8.677557 2.451698 7.625643 1.400807 9.426924 8.961626 1.421987 0.000000 5.903418 2.172515 3.465367 3.960075 3.459714 2.734292 2.150575 1.093903 4.162602 4.631112 4.924047 5.483167 4.621358 2.630241 2.657742 5.127887 4.851025 4.044819 3.977360 5.063276 0.000000 2.539980 3.961088 3.483076 4.681624 5.943261 3.478697 6.221419 5.366221 2.206847 2.132878 1.094379 4.997398 7.216843 4.653613 7.633348 2.734208 8.419754 8.611307 4.915037 4.130313 6.007228 0.000000 3.723970 4.711736 3.490922 2.188827 2.665931 6.027963 4.117156 4.910478 6.342146 4.114203 5.485585 1.097819 2.521602 7.259804 5.055227 7.746443 3.854188 4.963735 8.492962 8.712558 5.978251 6.094884 0.000000 2.387716 4.279092 2.890253 2.181894 3.302315 5.340398 4.547395 4.901035 5.345637 3.007871 4.304468 1.103171 3.761723 6.684982 5.752228 6.673273 5.126597 5.996146 7.767225 7.767844 5.977794 4.764781 1.776611 0.000000 2.386601 4.278307 2.889402 2.181856 3.302955 5.339230 4.547695 4.900734 5.344134 3.006503 4.302895 1.103151 3.763104 6.683879 5.752831 6.671645 5.128013 5.997204 7.765916 7.766307 5.977438 4.763149 1.776564 1.765815 0.000000 5.264612 5.011484 4.216372 2.798446 2.204109 6.472514 3.472503 4.676278 7.145701 5.276603 6.598159 2.654332 1.092409 7.470351 3.921490 8.571203 2.138396 3.434741 8.823226 9.319364 5.600371 7.389923 1.836513 3.376341 3.378154 0.000000 6.344042 2.794906 4.251515 5.228533 5.133701 2.192066 4.005200 2.662219 3.451617 4.934247 4.668152 6.692716 6.431285 1.093599 4.600441 3.912848 6.784425 5.990497 2.148793 3.430070 1.952576 5.623167 7.396138 7.036922 7.036058 7.334215 0.000000 7.342900 4.090166 4.908885 4.683217 3.489265 5.051293 2.184813 2.686326 6.435328 6.317231 6.954572 6.035322 3.926201 5.010513 1.096556 7.500798 3.441644 2.164269 6.310517 7.455940 2.399840 8.047206 6.103502 6.681297 6.681715 5.018044 4.186099 0.000000 4.927515 4.694742 4.979630 6.388310 7.365568 3.469689 7.166215 5.948116 2.178741 4.070437 2.704260 7.100284 8.775702 3.915704 8.419594 1.096060 9.779591 9.627156 3.437149 2.172154 6.169760 2.485589 8.179930 6.968639 6.966889 9.186645 5.008899 8.519057 0.000000 7.505376 6.225329 5.932871 4.695943 3.466736 7.671381 3.934764 5.350379 8.664077 7.235403 8.439498 5.021911 2.158243 8.323355 3.427275 10.038224 1.095496 2.191674 9.727166 10.516272 5.926869 9.363141 4.288938 5.727163 5.728845 2.453010 7.867510 4.342948 10.819966 0.000000 8.362110 5.905494 6.221208 5.419785 3.980138 7.144910 3.460260 4.637778 8.410572 7.670586 8.611988 6.341493 3.442947 7.368091 2.164578 9.629838 2.195152 1.095165 8.720047 9.772529 4.744104 9.661703 5.964497 7.054977 7.056104 4.325718 6.636630 2.505279 10.574121 2.519113 0.000000 7.546790 4.714889 6.003169 7.235269 7.417428 3.457557 6.416162 5.023630 3.923821 6.173720 5.366774 8.570981 8.782381 2.167017 7.062864 3.429621 9.227406 8.453293 1.095327 2.185053 4.415844 5.994388 9.420321 8.769033 8.767782 9.615863 2.463887 6.591629 4.343700 10.315639 9.072807 0.000000 7.020269 5.440057 6.301491 7.713303 8.331678 3.964661 7.695029 6.298812 3.452388 5.872550 4.661449 8.760400 9.772691 3.442353 8.670444 2.171372 10.513668 10.019086 2.187764 1.095133 6.072509 4.831984 9.766937 8.767948 8.766337 10.409842 4.327662 8.447344 2.510139 11.604365 10.805331 2.518208 0.000000 0.6260436 0.2439345 0.1757292 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9585 LenP2D= 31656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.15D-04 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -830.302924101504 -830.404363871020 -0.101439769516 -830.520388070287 -0.116024199267 -830.540523447067 -0.020135376780 -830.579627604906 -0.039104157839 -830.583511651078 -0.003884046172 -830.584061154792 -0.000549503715 -830.584138681648 -0.000077526856 -830.584146558781 -0.000007877133 -830.584048825689 0.000097733093 -830.584048803240 0.000000022448 -830.584049100090 -0.000000296850 -830.584049152907 -0.000000052816 -830.584049165886 -0.000000012979 -830.584049167258 -0.000000001373 -830.584049167352 -0.000000000094 -830.584049167366 -0.000000000014 -830.584049167383 -0.000000000017 -830.584049167 18 8.277718001384e+02 -4.747203985731e+03 1.682599310894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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. -1.11748470e-01 3.98093898e-01 1.40644232e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9 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 -0.006234037 -0.047202050 -0.000012242 -0.014737466 0.026722160 0.000011065 -0.034635335 -0.009293323 0.000018935 -0.015491832 -0.019243146 0.000007687 0.000352614 -0.019498114 -0.000014879 0.008220479 0.017698545 0.000002505 0.017225140 0.017480979 0.000005091 0.018148286 0.001403200 -0.000017744 0.008062889 0.009599147 0.000022843 0.068723181 0.028124833 -0.000042850 -0.025701721 -0.036261108 -0.000001379 0.002033653 -0.012346362 0.000105759 -0.035822784 0.007946550 -0.000012513 -0.004092604 0.008186607 -0.000011428 -0.018926932 0.017308447 0.000023743 0.016178857 0.001945005 0.000016933 -0.003795322 -0.024198238 0.000010093 0.011502307 0.028908488 -0.000017371 -0.013893153 0.017170849 0.000009792 0.016958667 -0.014603984 -0.000015731 0.002440806 0.004121202 0.000001245 0.003287047 -0.003182484 0.000000340 -0.010169291 0.010459101 -0.000018919 0.004351371 -0.006703305 0.000402177 0.004354963 -0.006675808 -0.000470299 0.005498411 -0.008850560 0.000004127 -0.006350420 0.002662725 0.000000666 0.003901508 0.004655453 -0.000001955 0.000372878 -0.006130503 -0.000004250 -0.005861798 -0.002200160 0.000001020 -0.003810479 0.005362001 -0.000002464 0.001219299 0.006145530 -0.000003952 0.006690817 0.000488324 0.000003955 0.068723181 0.014314033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.612691475642 -830.612718825239 -0.000027349597 -830.612711665915 0.000007159324 -830.612722059208 -0.000010393293 -830.612722417542 -0.000000358334 -830.612722428753 -0.000000011211 -830.612722436099 -0.000000007346 -830.612722436783 -0.000000000684 -830.612722436832 -0.000000000049 -830.612722436809 0.000000000023 -830.612722437 10 8.263485031393e+02 -4.695855937271e+03 1.657782389935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 402653184 MDV= 73478903 LenX= 73478903 LenY= 73427386 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. (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 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 -24.272247 -9.990352 -9.932745 -9.930747 -9.930088 -9.925987 -9.925486 -9.923334 -9.922140 -9.913305 -9.912196 -9.912011 -9.911884 -9.911590 -9.911560 -9.911235 -9.910881 -9.910199 -9.908462 -9.888187 -1.101001 -0.813930 -0.792331 -0.761937 -0.734566 -0.725832 -0.696679 -0.681901 -0.661718 -0.661461 -0.621197 -0.587664 -0.577702 -0.559362 -0.542739 -0.522038 -0.506088 -0.479939 -0.476107 -0.462731 -0.442152 -0.425141 -0.414334 -0.409580 -0.400113 -0.396132 -0.392891 -0.387789 -0.376116 -0.368381 -0.366527 -0.360940 -0.354131 -0.348498 -0.339843 -0.336714 -0.321389 -0.317539 -0.306328 -0.301839 -0.291247 -0.289565 -0.274960 -0.257998 -0.246341 -0.228670 -0.205748 -0.181146 -0.092488 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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 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 1.13098 0.86133 1.02431 0.92030 1.41496 1.11112 1.39279 0.48302 0.35484 0.50952 1.17433 0.81370 0.74674 0.48418 0.91748 0.90859 0.77716 -0.15807 -0.25254 0.22000 1.17430 0.81379 0.74279 0.51732 0.91503 0.89442 0.80883 -0.06574 -0.11349 0.23799 1.17440 0.81377 0.75034 0.44869 0.90451 0.90744 0.75175 -0.03442 -0.06760 0.21341 1.17434 0.81376 0.74933 0.49766 0.91797 0.90889 0.77788 -0.08146 -0.23095 0.22148 1.17432 0.81374 0.74805 0.49334 0.90422 0.92153 0.78200 -0.04430 -0.12208 0.21633 1.17434 0.81374 0.75303 0.44735 0.93077 0.91326 0.76551 -0.10855 -0.37464 0.20395 1.17430 0.81384 0.74419 0.60900 0.92343 0.94001 0.77216 0.31847 0.23976 0.25240 1.17434 0.81380 0.75368 0.45508 0.92722 0.91037 0.77414 -0.20000 -0.32670 0.20985 1.17451 0.81368 0.77307 0.37920 0.96338 0.67904 0.84310 0.02333 0.00307 0.20452 1.17428 0.81398 0.74371 0.58092 0.92493 0.93076 0.79505 0.27018 0.19328 0.26297 1.17416 0.81427 0.72097 0.72935 0.93496 0.87349 0.93311 0.21965 0.15859 0.23710 1.17437 0.81397 0.75224 0.54554 0.91252 0.94605 0.75583 0.06819 0.18438 0.24708 1.17436 0.81399 0.75095 0.54666 0.93354 0.92528 0.76022 0.06320 0.12247 0.24597 1.17437 0.81398 0.75275 0.55694 0.92828 0.92834 0.75784 0.11980 0.17714 0.25164 1.17437 0.81399 0.75169 0.55996 0.91637 0.93897 0.76142 0.09466 0.18561 0.25200 1.17441 0.81411 0.75378 0.53875 0.94166 0.91056 0.75273 0.14889 -0.02315 0.24906 1.17441 0.81412 0.75375 0.53829 0.93265 0.92279 0.75091 0.04911 0.06858 0.24534 1.17440 0.81409 0.75276 0.53850 0.91622 0.93525 0.75535 0.00259 0.12613 0.24793 1.17441 0.81413 0.75408 0.53900 0.93934 0.91605 0.75126 0.14278 -0.02296 0.24344 0.51922 0.24920 0.50930 0.23397 0.51804 0.26172 0.50703 0.24394 0.50704 0.24393 0.51902 0.25426 0.52007 0.25733 0.51684 0.23593 0.51650 0.23616 0.51606 0.25548 0.51599 0.25222 0.51602 0.25493 0.51592 0.25241 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 F 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 -0.203161 0.368417 0.074761 0.137710 0.251104 0.112852 0.481239 -0.787544 0.508218 0.143085 -0.690054 -0.795641 -0.400179 -0.336638 -0.461085 -0.449037 -0.260807 -0.249946 -0.263231 -0.251529 0.231577 0.256722 0.220243 0.249029 0.249038 0.226720 0.222598 0.247234 0.247340 0.228455 0.231795 0.229047 0.231668 0.00000 -7.02058904e-02 6.13258600e-01 1.27478020e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1784 1.5587 0.0003 1.5689 -94.8872 -106.5418 -122.6197 1.3165 0.0011 -0.0015 13.1291 1.4744 -14.6035 1.3165 0.0011 -0.0015 11.3396 48.6852 0.0047 -2.5034 2.5455 -0.0063 1.7734 -8.8966 0.0104 0.0052 -4949.0464 -2075.7957 -141.4306 -42.5277 0.0293 -1.3232 -0.0347 -0.0178 -0.0089 -1143.9179 -1100.1465 -395.7463 0.0024 0.0100 -5.7458 0 -830.6127224 7.418E-9 1.111E-4 9.761135,1.0962169,-10.8573519,0.9788022,0.0008489,-0.0011439 C01 [X(C19H13F1)] -0.0702059 0.6132586 0.0001275 @ 0.000031236 -0.000474418 0.000000012 -0.000043952 0.000160639 0.000000077 0.000312371 -0.000252721 0.000000322 -0.000184756 -0.000174486 -0.000000074 -0.000037556 0.000222353 0.000000053 -0.000111789 -0.000003641 0.000000381 -0.000060253 -0.000172195 -0.000000187 0.000106626 -0.000021973 0.000000086 0.000006475 0.000052792 -0.000000264 -0.000124789 0.000720559 0.000000422 0.000051473 -0.000172240 -0.000000532 0.000135835 -0.000002830 -0.000001360 0.000002232 -0.000083899 -0.000000059 0.000015555 0.000058163 -0.000000072 0.000069008 0.000096603 0.000000269 0.000018460 -0.000029342 -0.000000008 -0.000026050 -0.000007907 0.000000107 -0.000015152 -0.000018784 -0.000000147 -0.000030179 0.000026102 -0.000000055 0.000024448 0.000006583 0.000000213 0.000020223 -0.000000798 -0.000000191 0.000000935 0.000004860 0.000000064 -0.000047137 0.000010157 -0.000000040 -0.000001002 -0.000030426 -0.000007903 -0.000001319 -0.000030714 0.000008875 -0.000032350 0.000029559 0.000000013 -0.000038318 0.000012694 0.000000069 -0.000032284 0.000012135 -0.000000014 0.000032660 0.000009386 -0.000000055 -0.000033379 -0.000010161 -0.000000052 -0.000025180 0.000023483 0.000000040 -0.000015882 0.000041438 0.000000117 0.000033790 -0.000000972 -0.000000109 247.20170319999988 AuxInfo=1/0/N:12,18,20,17,19,15,16,13,14,8,11,4,7,9,5,6,2,10,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s1s3;s9s10;s4;s5;s6;s7;s9;s13;s15s17;s14;s16s19;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000017346 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C19H13F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 247.20170319999988 0 1 AuxInfo=1/0/N:12,18,20,17,19,15,16,13,14,8,11,4,7,9,5,6,2,10,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s1s3;s9s10;s4;s5;s6;s7;s9;s13;s15s17;s14;s16s19;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12337.inp" -scrdir="/scratch/" chk=000017346-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017346 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 19 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 18.9984033 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000734 0.000112 0.004605 0.001022 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.233460e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.1123712849 226 532 226 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 33 33 33 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 0 247.20170319999988 AuxInfo=1/0/N:12,18,20,17,19,15,16,13,14,8,11,4,7,9,5,6,2,10,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s1s3;s9s10;s4;s5;s6;s7;s9;s13;s15s17;s14;s16s19;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.771279 0.000000 2.478456 1.465808 0.000000 2.949815 2.523361 1.431128 0.000000 4.387688 2.891992 2.476427 1.440080 0.000000 4.252517 1.475731 2.560300 3.872699 4.367721 0.000000 5.209866 2.472134 2.854328 2.500882 1.455406 3.821082 0.000000 4.935366 1.405449 2.461645 2.866599 2.483417 2.507492 1.415668 0.000000 3.704808 2.517436 2.939778 4.370906 5.227352 1.437845 4.989550 3.806258 0.000000 1.416748 2.461040 1.455184 2.548804 3.841516 2.837389 4.305565 3.748572 2.442735 0.000000 2.359105 2.867020 2.508887 3.820720 4.985088 2.483307 5.159617 4.272334 1.442955 1.371388 0.000000 2.661378 3.923516 2.570890 1.523157 2.564828 5.130858 3.897748 4.389754 5.316445 3.030152 4.400250 0.000000 5.366979 4.332665 3.825190 2.540428 1.443365 5.808098 2.471509 3.773515 6.654855 5.085657 6.317456 2.998260 0.000000 5.676911 2.549852 3.880818 5.072500 5.281513 1.427164 4.389270 2.973849 2.450282 4.263244 3.771011 6.434504 6.673047 0.000000 6.626658 3.778376 4.293092 3.815870 2.506182 4.981317 1.438767 2.475352 6.264630 5.743738 6.560075 5.070993 2.829716 5.247202 0.000000 4.850045 3.828603 4.366567 5.797676 6.625566 2.485370 6.274443 4.992073 1.426912 3.743036 2.492347 6.704081 8.060519 2.819723 7.466587 0.000000 6.712464 5.152407 4.953653 3.811107 2.478315 6.588759 2.839277 4.254908 7.613814 6.308685 7.461207 4.391898 1.393668 7.228040 2.439491 8.974655 0.000000 7.267405 4.935101 5.152565 4.324631 2.885077 6.244494 2.463832 3.750281 7.452045 6.596388 7.574264 5.275714 2.457241 6.613279 1.390591 8.718059 1.433567 0.000000 6.464957 3.835585 5.030755 6.324140 6.649923 2.470745 5.792983 4.377452 2.828501 5.103950 4.271455 7.600702 8.056303 1.403812 6.622385 2.437479 8.631842 7.997628 0.000000 6.122094 4.344924 5.233882 6.636715 7.236588 2.869548 6.615233 5.227191 2.457867 4.900354 3.776163 7.722990 8.677557 2.451697 7.625643 1.400806 9.426924 8.961625 1.421986 0.000000 5.903418 2.172515 3.465367 3.960074 3.459714 2.734291 2.150574 1.093903 4.162602 4.631112 4.924047 5.483167 4.621358 2.630241 2.657742 5.127886 4.851025 4.044819 3.977360 5.063275 0.000000 2.539979 3.961088 3.483077 4.681623 5.943261 3.478698 6.221420 5.366222 2.206848 2.132878 1.094380 4.997398 7.216843 4.653613 7.633349 2.734208 8.419753 8.611307 4.915037 4.130313 6.007228 0.000000 3.723970 4.711736 3.490921 2.188827 2.665930 6.027962 4.117156 4.910478 6.342145 4.114202 5.485585 1.097819 2.521602 7.259804 5.055226 7.746443 3.854187 4.963734 8.492961 8.712557 5.978250 6.094883 0.000000 2.387717 4.279091 2.890252 2.181895 3.302315 5.340397 4.547395 4.901035 5.345637 3.007870 4.304468 1.103171 3.761722 6.684981 5.752228 6.673273 5.126597 5.996146 7.767224 7.767843 5.977793 4.764781 1.776611 0.000000 2.386601 4.278307 2.889402 2.181856 3.302955 5.339229 4.547695 4.900733 5.344134 3.006502 4.302895 1.103151 3.763104 6.683879 5.752831 6.671644 5.128012 5.997203 7.765916 7.766306 5.977438 4.763149 1.776564 1.765815 0.000000 5.264613 5.011484 4.216371 2.798447 2.204109 6.472514 3.472503 4.676278 7.145701 5.276603 6.598159 2.654332 1.092408 7.470351 3.921490 8.571203 2.138395 3.434741 8.823226 9.319364 5.600371 7.389924 1.836513 3.376341 3.378155 0.000000 6.344042 2.794906 4.251516 5.228533 5.133701 2.192067 4.005200 2.662220 3.451618 4.934248 4.668152 6.692717 6.431286 1.093599 4.600441 3.912848 6.784425 5.990498 2.148793 3.430070 1.952576 5.623168 7.396138 7.036922 7.036059 7.334215 0.000000 7.342900 4.090166 4.908885 4.683217 3.489264 5.051292 2.184813 2.686326 6.435328 6.317231 6.954572 6.035322 3.926201 5.010513 1.096557 7.500798 3.441644 2.164269 6.310517 7.455939 2.399840 8.047206 6.103501 6.681297 6.681715 5.018044 4.186099 0.000000 4.927514 4.694742 4.979630 6.388310 7.365568 3.469689 7.166214 5.948116 2.178740 4.070437 2.704259 7.100283 8.775701 3.915703 8.419593 1.096060 9.779590 9.627155 3.437148 2.172153 6.169759 2.485589 8.179929 6.968638 6.966889 9.186645 5.008899 8.519056 0.000000 7.505377 6.225330 5.932872 4.695944 3.466736 7.671381 3.934765 5.350379 8.664078 7.235403 8.439499 5.021911 2.158243 8.323356 3.427275 10.038224 1.095496 2.191674 9.727167 10.516272 5.926870 9.363141 4.288938 5.727163 5.728846 2.453010 7.867511 4.342948 10.819966 0.000000 8.362111 5.905495 6.221208 5.419785 3.980137 7.144910 3.460260 4.637778 8.410573 7.670586 8.611988 6.341493 3.442947 7.368092 2.164578 9.629838 2.195152 1.095166 8.720048 9.772529 4.744104 9.661704 5.964497 7.054977 7.056104 4.325717 6.636630 2.505279 10.574121 2.519113 0.000000 7.546789 4.714889 6.003169 7.235268 7.417427 3.457557 6.416161 5.023630 3.923821 6.173720 5.366773 8.570980 8.782381 2.167017 7.062864 3.429620 9.227406 8.453292 1.095327 2.185053 4.415844 5.994389 9.420321 8.769033 8.767781 9.615863 2.463886 6.591629 4.343699 10.315639 9.072807 0.000000 7.020268 5.440057 6.301492 7.713303 8.331678 3.964661 7.695029 6.298812 3.452388 5.872551 4.661448 8.760400 9.772691 3.442353 8.670444 2.171372 10.513668 10.019086 2.187764 1.095134 6.072509 4.831985 9.766936 8.767948 8.766337 10.409842 4.327662 8.447344 2.510139 11.604365 10.805331 2.518208 0.000000 C19H13F 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 0 247.20170319999988 AuxInfo=1/0/N:12,18,20,17,19,15,16,13,14,8,11,4,7,9,5,6,2,10,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:33FC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s1s3;s9s10;s4;s5;s6;s7;s9;s13;s15s17;s14;s16s19;s8;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6260436 0.2439345 0.1757292 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= 10731 NPrTT= 55737 LenC2= 9585 LenP2D= 31656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.15D-04 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -830.359541095089 -830.450381449682 -0.090840354593 -830.544899970050 -0.094518520369 -830.570191329622 -0.025291359571 -830.609488371702 -0.039297042080 -830.612294811094 -0.002806439392 -830.612718278883 -0.000423467789 -830.612787611737 -0.000069332854 -830.612796666735 -0.000009054997 -830.612707229553 0.000089437182 -830.612707241421 -0.000000011868 -830.612707487228 -0.000000245806 -830.612707537164 -0.000000049937 -830.612707548052 -0.000000010887 -830.612707548550 -0.000000000498 -830.612707548567 -0.000000000017 -830.612707548595 -0.000000000028 -830.612707549 17 8.263485991865e+02 -4.695856260474e+03 1.657782582454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023534. IVT= 175380 IEndB= 175380 NGot= 2818572288 MDV= 2489397183 LenX= 2489397183 LenY= 2489345666 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858036. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.44D+03 2.31D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.07D+02 2.38D+00. 99 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.29D+00 1.44D-01. 99 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.07D-03 2.38D-03. 81 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.66D-07 3.11D-05. 18 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.34D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 5.47D-15 6.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 497 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.805 -0.097 231.744 -0.006 -0.004 81.084 825.173 2.398 536.825 -0.016 -0.013 125.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2050.100S 2017-04-22T19:24:31.000+02:00 -24.27225 -9.99035 -9.93274 -9.93075 -9.93008 -9.92599 -9.92548 -9.92333 -9.92214 -9.91330 -9.91219 -9.91201 -9.91188 -9.91159 -9.91156 -9.91123 -9.91088 -9.91020 -9.90846 -9.88819 -1.10100 -0.81393 -0.79233 -0.76194 -0.73456 -0.72583 -0.69668 -0.68190 -0.66172 -0.66146 -0.62120 -0.58766 -0.57770 -0.55936 -0.54274 -0.52204 -0.50609 -0.47994 -0.47611 -0.46273 -0.44215 -0.42514 -0.41433 -0.40958 -0.40011 -0.39613 -0.39289 -0.38779 -0.37612 -0.36838 -0.36653 -0.36094 -0.35413 -0.34850 -0.33984 -0.33671 -0.32139 -0.31754 -0.30633 -0.30184 -0.29125 -0.28956 -0.27496 -0.25800 -0.24634 -0.22867 -0.20575 -0.18115 -0.09249 -0.07149 -0.04293 -0.02979 -0.00838 0.01651 0.04527 0.05820 0.08645 0.09270 0.10150 0.10804 0.11468 0.12095 0.12433 0.12898 0.13374 0.13629 0.14006 0.14619 0.15034 0.17085 0.18535 0.19547 0.19708 0.20186 0.20881 0.21339 0.22363 0.22717 0.23783 0.24208 0.24462 0.25193 0.25891 0.26256 0.26448 0.27345 0.27475 0.28193 0.29658 0.29677 0.29830 0.31033 0.32127 0.32313 0.32549 0.33677 0.33864 0.34709 0.34796 0.35062 0.35759 0.36942 0.37003 0.37262 0.37460 0.37562 0.38304 0.38443 0.39597 0.39854 0.40214 0.40903 0.41519 0.41696 0.42035 0.42563 0.43357 0.43364 0.44221 0.47133 0.47822 0.48877 0.49350 0.49882 0.50315 0.51426 0.52147 0.53273 0.55308 0.56835 0.56993 0.57830 0.58347 0.59616 0.62638 0.62972 0.63139 0.64034 0.64241 0.65198 0.66917 0.69613 0.69991 0.72073 0.76139 0.77842 0.83324 0.85139 0.87498 0.89165 0.90868 0.91052 0.92915 0.93886 0.95025 0.95997 0.96188 0.97829 0.98643 0.99594 1.00826 1.02070 1.04137 1.05008 1.07613 1.10185 1.11817 1.12056 1.14963 1.15433 1.16210 1.18007 1.19862 1.23010 1.25002 1.26455 1.28341 1.29066 1.30488 1.33846 1.35697 1.41473 1.44128 1.46253 1.50861 1.95950 22.23723 22.43174 22.46401 22.52063 22.56616 22.56900 22.59316 22.61742 22.63842 22.65454 22.67536 22.68341 22.70819 22.74809 22.75739 22.76673 22.78260 22.79526 22.82312 53.00121 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 F 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 -0.203163 0.368443 0.074847 0.137634 0.251101 0.112843 0.481228 -0.787526 0.508228 0.143081 -0.690070 -0.795639 -0.400178 -0.336643 -0.461074 -0.449040 -0.260814 -0.249945 -0.263233 -0.251536 0.231573 0.256720 0.220242 0.249033 0.249043 0.226714 0.222597 0.247232 0.247340 0.228456 0.231794 0.229045 0.231668 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 F C C C C C C C C C C C C C C C C C C C -0.203163 0.368443 0.074847 0.137634 0.251101 0.112843 0.481228 -0.555953 0.508228 0.143081 -0.433350 -0.077321 -0.173464 -0.114046 -0.213842 -0.201700 -0.032358 -0.018151 -0.034188 -0.019868 0.00000 6.56682338e-02 -6.13742503e-01 1.27506180e-04 3.88804830e+02 -9.67673176e-02 2.31743655e+02 -6.38624491e-03 -3.71814503e-03 8.10837057e+01 -8.9821 -0.0009 -0.0006 0.0009 3.7274 6.0610 22.3653 58.3524 73.0467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5699 58.3505 73.0348 121.8539 167.6697 168.3503 175.8101 274.0404 276.4963 282.8478 313.6497 317.5464 341.0536 382.9537 426.3795 428.3710 458.3100 486.3827 502.4372 517.2282 529.0381 580.9356 587.8535 594.1718 596.6866 638.5140 651.8616 661.0176 729.0939 753.7271 759.0182 776.7548 788.6434 816.8719 852.5122 862.5021 863.0947 883.3842 902.8178 903.6841 933.5686 957.0629 966.0521 989.0747 990.8946 1014.2519 1024.9272 1037.9606 1040.7355 1054.2165 1082.6404 1111.3443 1153.6333 1173.4183 1180.9748 1190.1908 1229.1476 1257.3469 1259.9591 1283.2334 1321.0793 1340.8075 1361.0801 1385.1620 1397.2577 1404.2260 1411.0951 1434.6082 1437.9570 1452.1660 1471.0864 1475.8022 1493.9495 1507.2038 1549.0474 1567.2038 1594.6742 1617.9001 1627.8827 1634.2051 3011.5558 3084.2520 3122.0134 3126.2540 3129.1613 3136.6832 3136.9837 3148.0108 3156.6192 3157.3752 3160.1488 3169.4413 3174.5054 3.1929 4.3608 3.8056 4.5363 2.0353 5.3187 1.6608 3.8862 9.7720 4.3590 5.8873 4.3023 4.7764 4.0123 8.3996 3.0943 3.6469 6.1741 4.7925 2.9082 3.1512 6.8292 3.4244 5.5948 3.5477 6.3766 6.2404 6.0475 3.9519 1.3332 1.3503 4.2298 2.4341 2.0128 1.3874 1.5355 4.0049 5.1335 1.8209 5.7182 2.2568 1.4068 1.4402 1.3490 1.3614 3.1246 2.9975 1.6012 2.6422 3.1509 1.9485 2.1564 1.6138 1.2133 1.1185 1.2976 1.5598 1.9601 1.9449 2.4582 2.5258 3.6378 2.7711 3.8468 2.2827 4.2493 1.3028 2.8625 5.7613 2.7666 1.7295 1.0445 2.0259 2.3359 5.8460 7.5618 5.5875 6.2323 6.6055 7.4422 1.0403 1.0971 1.0867 1.0861 1.0955 1.0894 1.0898 1.0922 1.0930 1.0950 1.0923 1.0983 1.0957 0.0009 0.0087 0.0120 0.0397 0.0337 0.0888 0.0302 0.1720 0.4402 0.2055 0.3412 0.2556 0.3273 0.3467 0.8997 0.3345 0.4513 0.8606 0.7128 0.4584 0.5196 1.3579 0.6972 1.1637 0.7442 1.5317 1.5623 1.5569 1.2377 0.4462 0.4584 1.5036 0.8920 0.7913 0.5941 0.6730 1.7577 2.3603 0.8744 2.7513 1.1589 0.7592 0.7919 0.7775 0.7875 1.8938 1.8552 1.0164 1.6862 2.0632 1.3456 1.5692 1.2655 0.9843 0.9191 1.0830 1.3885 1.8257 1.8191 2.3850 2.5972 3.8532 3.0246 4.3486 2.6258 4.9368 1.5284 3.4711 7.0188 3.4374 2.2052 1.3404 2.6641 3.1264 8.2648 10.9427 8.3717 9.6117 10.3133 11.7101 5.5587 6.1487 6.2405 6.2542 6.3197 6.3149 6.3186 6.3773 6.4168 6.4315 6.4272 6.5003 6.5057 0.1130 0.7068 0.1048 0.9702 0.0229 0.6434 1.2994 0.4684 1.2519 0.9207 0.0847 0.7011 0.7239 0.4312 4.4576 0.9317 8.6116 1.8819 1.3306 16.6229 1.2246 1.3355 0.0801 8.5858 3.8699 12.8029 1.1827 1.4559 1.0935 101.0110 1.1807 1.5331 1.9507 50.6069 23.3881 5.1338 8.0132 1.1014 6.8700 1.0085 18.7831 4.9521 8.4301 0.3412 0.7342 45.9995 6.7780 4.0124 3.8865 7.1925 10.7110 6.3130 13.8430 1.1458 0.4725 0.9525 1.8178 24.7254 16.9808 7.7759 4.1424 16.3020 9.5929 16.9118 11.0218 2.7213 12.2484 2.3867 0.7447 10.6031 4.3623 11.4327 11.8457 40.8652 3.1859 10.0603 4.8517 0.0057 9.3327 34.5766 16.2074 10.5959 1.4399 2.7401 24.2938 4.1378 8.9657 9.7072 8.9469 42.6172 8.1442 35.1117 41.2333 9 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 0.00 0.00 0.20 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.70 -0.32 -0.01 -0.17 0.31 0.01 -0.17 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 0.14 0.00 0.00 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