Gaussian 09 GINC-KIMIK2066 CBGUSER 000074438 EM64L-G09RevD.01 6-Jun-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 200.0893127999999 0 1 AuxInfo=1/0/N:14,12,11,10,8,7,6,13,9,3,4,1,2,5/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3C3CC3C3C3CCHHHHHHHH/rB:;;;;s5;;s6s7;s1s2s5;s6;s7;s10s11;s3s4s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17880.inp" -scrdir="/scratch/" chk=000074438.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 000074438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1 1 1 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 13 14 14 14 9 9 13 13 6 9 8 10 8 11 14 15 13 12 16 12 17 18 19 20 21 22 1.3543 1.3552 1.356 1.3556 1.361 1.4282 1.3948 1.3949 1.3949 1.3949 1.4913 1.0873 1.5069 1.3949 1.0835 1.3947 1.0868 1.0862 1.0933 1.0953 1.0944 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 8 8 8 11 6 6 7 1 1 1 2 2 5 6 6 12 7 7 12 10 10 11 3 3 3 4 4 9 7 7 7 20 20 21 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 8 10 10 11 14 14 7 15 15 2 5 13 5 13 13 12 16 16 12 17 17 11 18 18 4 9 19 9 19 19 20 21 22 21 22 22 118.8086 120.0147 119.9874 119.9979 119.9991 120.0124 119.9884 119.9989 119.6432 120.3578 108.6612 110.0363 109.5059 109.5783 109.1431 109.8921 120.0037 124.3385 115.6578 120.0051 120.6961 119.2988 119.9953 120.0671 119.9376 106.8106 109.6883 108.815 109.5177 109.1117 112.7202 111.127 110.0646 111.1857 108.7066 106.9793 108.6759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 6 5 5 10 10 5 5 8 8 11 11 14 14 8 8 14 14 8 8 8 11 11 11 1 1 1 2 2 2 5 5 5 6 6 16 16 7 7 17 17 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 6 6 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 8 10 1 2 13 7 15 7 15 12 16 12 16 6 15 6 15 12 17 12 17 20 21 22 20 21 22 3 4 19 3 4 19 3 4 19 11 18 11 18 10 18 10 18 -179.9657 0.0054 59.3401 -60.0787 179.9989 179.971 0.0891 0.0 -179.882 -179.9664 0.1182 0.0047 -179.9108 -0.0002 179.8809 -179.9891 -0.108 -0.0043 -179.8858 179.9846 0.1032 -31.2687 89.2079 -150.3159 148.7424 -90.781 29.6952 59.5096 -57.4093 -179.0788 178.3444 61.4256 -60.2439 -61.4688 -178.3877 59.9428 -0.0092 179.9903 179.9134 -0.0871 0.009 -179.9905 179.8921 -0.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4569 LenP2D= 15711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.90D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00298 0.00862 0.01635 0.01725 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02167 0.02244 0.06009 0.07054 0.07187 0.07310 0.08006 0.08282 0.15426 0.15919 0.15977 0.16000 0.16001 0.16003 0.16020 0.16207 0.17173 0.19600 0.20756 0.21966 0.23117 0.23426 0.23710 0.24418 0.24951 0.25111 0.28765 0.32222 0.33631 0.34200 0.34237 0.34281 0.34633 0.34970 0.35160 0.35237 0.35624 0.36570 0.40982 0.42464 0.43247 0.45100 0.46379 0.46627 0.47048 0.51016 0.51961 0.55264 0.61332 RFO step: Lambda=-3.82739553D-08. 1 2 0.00097543 0.00000086 0.00000082 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.70133 2.74029 2.68358 2.67950 2.73459 2.60395 2.65634 2.66090 2.67616 2.68244 2.86895 2.06887 2.92410 2.67042 2.06314 2.66766 2.07090 2.06943 2.08410 2.08617 2.09220 2.08580 2.13975 1.98056 2.16165 2.14071 2.06632 2.10403 2.11264 2.08991 2.07936 2.11390 1.82716 1.97890 1.93458 1.95984 1.87216 1.88858 2.04754 2.12854 2.10709 2.10839 2.08440 2.09040 2.11348 2.07682 2.09287 1.88205 1.90998 1.90593 1.90609 1.90616 1.95230 1.94959 1.93502 1.94348 1.87244 1.88667 1.87329 -2.96339 0.20260 0.91946 -1.14722 3.07299 -3.12247 0.02371 -0.00495 3.14123 3.12038 -0.01852 0.00538 -3.13353 0.00420 3.14112 -3.11615 0.02076 -0.00428 3.13688 3.11597 -0.02605 -0.56275 1.52466 -2.67408 2.60064 -1.59513 0.48931 1.08001 -0.97650 -3.08866 3.06502 1.00851 -1.10365 -1.10007 3.12660 1.01444 -0.00532 -3.14043 3.13363 -0.00149 0.00496 3.14001 -3.13620 -0.00114 0.00008 -0.00006 0.00005 -0.00008 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 -0.00018 -0.00003 -0.00031 0.00013 -0.00001 -0.00003 0.00001 0.00008 -0.00001 0.00005 0.00000 0.00017 0.00002 0.00002 0.00008 0.00001 0.00000 0.00006 0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00004 -0.00002 0.00008 -0.00006 -0.00005 -0.00008 -0.00015 0.00008 0.00023 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00012 -0.00010 -0.00005 0.00009 0.00012 -0.00017 0.00000 0.00003 0.00001 -0.00002 -0.00004 0.00002 -0.00034 -0.00047 0.00032 0.00038 0.00006 -0.00008 -0.00007 0.00004 0.00005 0.00008 0.00004 -0.00006 -0.00009 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00001 -0.00003 0.00002 -0.00093 -0.00093 -0.00088 -0.00094 -0.00095 -0.00090 -0.00067 -0.00082 -0.00091 -0.00068 -0.00082 -0.00092 -0.00046 -0.00060 -0.00070 0.00002 0.00001 0.00005 0.00004 0.00003 0.00004 -0.00002 -0.00001 0.00006 -0.00018 0.00007 -0.00002 -0.00007 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00007 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00004 0.00006 0.00002 -0.00007 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00053 -0.00043 0.00006 -0.00003 -0.00004 0.00008 0.00006 -0.00001 -0.00004 -0.00009 -0.00009 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00006 0.00000 0.00004 -0.00002 -0.00120 -0.00121 -0.00121 -0.00118 -0.00120 -0.00119 -0.00030 -0.00026 -0.00031 -0.00027 -0.00023 -0.00028 -0.00023 -0.00019 -0.00024 0.00002 0.00000 0.00002 0.00001 -0.00006 -0.00004 0.00001 0.00002 0.00046 -0.00036 0.00004 -0.00033 0.00006 -0.00003 -0.00004 0.00003 0.00006 -0.00003 0.00002 0.00001 0.00011 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00006 -0.00001 0.00005 -0.00004 -0.00001 -0.00008 -0.00019 0.00013 0.00025 -0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00009 -0.00011 -0.00007 0.00010 0.00013 -0.00014 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00087 -0.00090 0.00038 0.00035 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00005 -0.00004 -0.00008 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00212 -0.00215 -0.00210 -0.00212 -0.00214 -0.00209 -0.00097 -0.00108 -0.00122 -0.00095 -0.00105 -0.00120 -0.00069 -0.00079 -0.00094 0.00004 0.00001 0.00008 0.00005 -0.00003 0.00000 -0.00001 0.00002 2.70179 2.73993 2.68362 2.67917 2.73465 2.60392 2.65630 2.66092 2.67622 2.68241 2.86897 2.06888 2.92421 2.67040 2.06315 2.66771 2.07090 2.06943 2.08415 2.08619 2.09220 2.08579 2.13977 1.98054 2.16165 2.14073 2.06632 2.10397 2.11269 2.08990 2.07942 2.11386 1.82715 1.97882 1.93439 1.95997 1.87241 1.88850 2.04754 2.12854 2.10711 2.10839 2.08442 2.09038 2.11347 2.07683 2.09286 1.88214 1.90987 1.90586 1.90620 1.90629 1.95217 1.94958 1.93504 1.94348 1.87241 1.88665 1.87332 -2.96427 0.20170 0.91984 -1.14687 3.07301 -3.12246 0.02370 -0.00492 3.14124 3.12037 -0.01857 0.00534 -3.13361 0.00419 3.14112 -3.11617 0.02076 -0.00426 3.13688 3.11598 -0.02606 -0.56487 1.52251 -2.67618 2.59852 -1.59727 0.48722 1.07904 -0.97758 -3.08989 3.06408 1.00746 -1.10485 -1.10076 3.12581 1.01350 -0.00528 -3.14042 3.13370 -0.00144 0.00493 3.14002 -3.13621 -0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.003799 0.000975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.129379e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 5 6 6 7 7 7 8 9 10 10 11 11 12 13 14 14 14 9 9 13 13 6 9 8 10 8 11 14 15 13 12 16 12 17 18 19 20 21 22 1.4295 1.4501 1.4201 1.4179 1.4471 1.378 1.4057 1.4081 1.4162 1.4195 1.5182 1.0948 1.5474 1.4131 1.0918 1.4117 1.0959 1.0951 1.1029 1.104 1.1071 1.1038 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 8 8 8 11 6 6 7 1 1 1 2 2 5 6 6 12 7 7 12 10 10 11 3 3 3 4 4 9 7 7 7 20 20 21 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 8 10 10 11 14 14 7 15 15 2 5 13 5 13 13 12 16 16 12 17 17 11 18 18 4 9 19 9 19 19 20 21 22 21 22 22 122.5988 113.4775 123.8536 122.6535 118.3913 120.5521 121.0452 119.7433 119.1387 121.1174 104.6886 113.3826 110.8434 112.2904 107.267 108.2078 117.3156 121.9566 120.7276 120.8019 119.4272 119.7709 121.0932 118.9931 119.9126 107.8334 109.4337 109.2017 109.2112 109.2148 111.8588 111.7034 110.8686 111.3531 107.2827 108.0981 107.3314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 6 6 6 5 5 10 10 5 5 8 8 11 11 14 14 8 8 14 14 8 8 8 11 11 11 1 1 1 2 2 2 5 5 5 6 6 16 16 7 7 17 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 6 6 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 8 10 1 2 13 7 15 7 15 12 16 12 16 6 15 6 15 12 17 12 17 20 21 22 20 21 22 3 4 19 3 4 19 3 4 19 11 18 11 18 10 18 10 -169.7899 11.6084 52.6812 -65.7309 176.0693 -178.9042 1.3583 -0.2834 179.9791 178.7849 -1.0612 0.3082 -179.5379 0.2409 179.973 -178.5425 1.1896 -0.245 179.7302 178.5321 -1.4927 -32.2433 87.3566 -153.2138 149.0059 -91.3942 28.0355 61.8801 -55.9496 -176.9673 175.6129 57.7832 -63.2346 -63.0293 179.141 58.1233 -0.3045 -179.9333 179.5436 -0.0852 0.2842 179.9096 -179.6909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.0893127999999 AuxInfo=1/0/N:14,12,11,10,8,7,6,13,9,3,4,1,2,5/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3C3CC3C3C3CCHHHHHHHH/rB:;;;;s5;;s6s7;s1s2s5;s6;s7;s10s11;s3s4s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.201195 0.000000 2.728101 3.512258 0.000000 2.706083 2.736252 2.177042 0.000000 2.280195 2.274534 2.792251 3.584460 0.000000 2.825971 2.824140 4.067647 4.731070 1.361002 0.000000 5.070658 5.069130 6.285854 7.145839 3.658575 2.415940 0.000000 4.131405 4.127286 4.975636 5.958438 2.386843 1.394814 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13097 0.86125 1.02856 0.90639 1.42225 1.34851 1.16825 0.47179 0.44245 0.33581 1.13096 0.86126 1.02784 0.90566 1.41998 1.26698 1.25353 0.47045 0.38907 0.39451 1.13097 0.86131 1.02724 0.90810 1.40696 1.27747 1.25237 0.49909 0.39803 0.37957 1.13096 0.86131 1.02707 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-0.5475 -1.4240 2.7197 -75.2421 -75.6352 -81.7274 -1.1055 -5.4670 3.6623 2.2928 1.8997 -4.1925 -1.1055 -5.4670 3.6623 -25.1311 12.4482 0.6387 -2.6196 -8.1027 -13.0554 19.7714 -3.6425 0.1048 5.4998 -3217.8921 -560.0054 -184.6292 -51.6481 -41.4839 -23.1649 4.8800 1.1122 -11.0442 -623.1657 -578.6318 -132.7773 25.7152 -8.7719 -6.4434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.0893127999999 AuxInfo=1/0/N:14,12,11,10,8,7,6,13,9,3,4,1,2,5/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3C3CC3C3C3CCHHHHHHHH/rB:;;;;s5;;s6s7;s1s2s5;s6;s7;s10s11;s3s4s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279792 0.000000 2.878358 3.662352 0.000000 2.817405 2.776386 2.293582 0.000000 2.346412 2.348906 2.814478 3.603708 0.000000 2.948450 3.045151 4.144611 4.881897 1.447083 0.000000 5.219050 5.406420 6.187059 7.275119 3.707421 2.440623 0.000000 4.181251 4.352897 4.820129 5.979016 2.385524 1.405676 1.416164 0.000000 1.429483 1.450101 2.423475 2.418428 1.377952 2.478178 4.901290 3.676351 0.000000 3.048610 3.073963 5.066838 5.327530 2.519318 1.408087 2.868343 2.468712 2.983201 0.000000 5.269106 5.416703 6.840136 7.584266 4.230861 2.788640 1.419485 2.435599 5.169129 2.459700 0.000000 4.347491 4.425789 6.366139 6.737555 3.772616 2.409531 2.461694 2.815930 4.387176 1.413124 1.411662 0.000000 2.451908 2.414373 1.420092 1.417931 2.371830 3.767967 6.068557 4.714858 1.547368 4.497407 6.546886 5.886273 0.000000 6.580461 6.811812 7.177516 8.516865 4.930651 3.835882 1.518183 2.548760 6.218039 4.386330 2.557848 3.856531 7.228095 0.000000 4.572683 4.760757 4.521904 5.984311 2.542624 2.161759 2.192395 1.094799 3.909140 3.445165 3.440611 3.910224 4.617363 2.778535 0.000000 2.610852 2.499985 5.024413 4.837239 2.805686 2.191343 3.960098 3.461627 2.736350 1.091768 3.449779 2.183001 4.273528 5.478093 4.346955 0.000000 6.284302 6.437843 7.918033 8.659829 5.326408 3.884488 2.178174 3.430013 6.248860 3.447275 1.095874 2.174859 7.640474 2.762790 4.352890 4.348488 0.000000 4.875998 4.913850 7.181940 7.312974 4.675090 3.404098 3.451020 3.911014 5.078389 2.167098 2.175738 1.095093 6.618102 4.732118 5.005297 2.501843 2.501901 0.000000 3.412860 2.719030 2.064743 2.063041 2.655397 4.065402 6.236983 4.860169 2.209389 4.915479 6.822947 6.265553 1.102859 7.306671 4.633477 4.785480 7.912449 7.046446 0.000000 6.878892 6.946337 7.062213 8.503564 4.962211 4.106026 2.182471 2.725116 6.320708 4.908687 3.425961 4.608948 7.147068 1.103956 2.556001 5.981454 3.746614 5.556502 7.080228 0.000000 6.790001 7.358080 7.325805 8.839411 5.351360 4.316810 2.174438 3.061197 6.599733 4.879267 3.099119 4.357003 7.564316 1.107146 3.183331 5.950121 3.220029 5.195114 7.749041 1.780650 0.000000 7.393581 7.481449 8.183324 9.392407 5.793139 4.592571 2.177949 3.428075 7.042373 4.903415 2.713409 4.107037 8.134593 1.103758 3.782694 5.975123 2.502994 4.807277 8.187050 1.787188 1.781047 0.000000 1.5607031 0.3365985 0.2975210 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4541 LenP2D= 15477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.59D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -821.169097054008 -821.207440208530 -0.038343154523 -821.403912068336 -0.196471859806 -821.412722004384 -0.008809936048 -821.418512625373 -0.005790620989 -821.419477847822 -0.000965222449 -821.419499772136 -0.000021924314 -821.419501769306 -0.000001997170 -821.419589631729 -0.000087862423 -821.419589716134 -0.000000084406 -821.419589797373 -0.000000081238 -821.419589857217 -0.000000059845 -821.419589861946 -0.000000004728 -821.419589861994 -0.000000000048 -821.419589861999 -0.000000000005 -821.419589862006 -0.000000000007 -821.419589862 16 8.190208259626e+02 -3.822445047389e+03 1.238365996636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.85816756e-01 -2.15391128e-01 -5.60226943e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 9 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006503292 0.026503607 0.047151162 0.005092242 0.039892216 -0.040556746 0.000620054 -0.037798106 0.037227901 0.038776906 0.037554285 0.000657283 0.051702896 -0.030507346 -0.007909800 -0.029425934 0.024788329 0.006191784 -0.006885733 -0.003808982 -0.002670945 0.011769880 -0.011391869 -0.002229757 -0.027601228 -0.048204032 -0.003300690 -0.006146584 0.023056502 0.003591410 -0.007050693 0.011152268 0.002317767 -0.002791113 0.002267193 0.001093800 -0.015620574 -0.018317232 -0.032181916 -0.005591940 -0.005131515 -0.004170242 0.001435630 -0.005378217 -0.001158344 0.004220115 -0.000321439 -0.000283680 -0.006556224 0.000342324 -0.000082088 0.000491697 0.005934628 0.000789142 -0.003182747 -0.001932531 -0.008905887 0.000190934 -0.006388891 -0.001432194 -0.004465901 -0.004697334 0.005564393 -0.005484975 0.002386140 0.000297647 0.051702896 0.018838972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.449060987447 -821.449087237518 -0.000026250071 -821.449087100981 0.000000136537 -821.449087473429 -0.000000372448 -821.449087489593 -0.000000016164 -821.449087490687 -0.000000001094 -821.449087490774 -0.000000000087 -821.449087490772 0.000000000002 -821.449087491 8 8.177796035991e+02 -3.767093585737e+03 1.211722565673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 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 -24.305943 -24.302794 -24.302620 -24.302513 -18.849172 -10.146613 -10.097625 -9.993401 -9.936019 -9.925184 -9.924880 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0.937989 0.952838 0.974236 0.993662 1.001101 1.005821 1.043072 1.047449 1.059377 1.072226 1.091226 1.104537 1.125835 1.157747 1.214996 1.220463 1.243895 1.267169 1.310687 1.453192 1.695084 1.758507 1.828239 1.990018 2.134840 22.247310 22.276590 22.422515 22.512432 22.537081 22.610415 22.637194 22.676211 22.761134 41.521281 52.875477 52.916162 52.967498 53.029017 37.166830 37.167821 37.167942 37.167163 29.114157 15.963696 15.961006 15.957160 15.956748 15.955021 15.954982 15.953534 15.955101 15.956053 3.233125 3.520468 3.848957 3.907523 2.820630 1.580674 1.995548 1.609661 1.921992 1.500471 2.252335 2.231127 1.500294 2.157087 2.301498 1.898567 2.296691 2.721670 1.313445 1.463389 1.769805 2.180929 2.216901 2.081330 1.510142 1.894198 3.012898 2.657777 2.980266 2.589952 2.724541 2.996089 2.353026 1.785446 2.342216 1.935680 1.705560 1.218721 1.461960 1.575330 1.555462 3.022377 3.075358 3.670047 2.305323 2.553520 2.079314 1.106666 1.705395 2.290820 1.398038 1.293239 1.576656 1.946227 1.355345 1.470703 1.245194 2.539772 1.056265 1.326860 1.446979 1.297552 1.702452 1.336899 1.949051 1.773992 1.346351 1.596996 1.605525 1.633442 1.840247 1.729800 1.572832 1.924868 1.946614 1.848066 1.687642 1.719106 2.209184 1.835183 1.996957 1.941990 1.634683 2.151197 1.920861 2.334005 3.222240 2.427470 2.451205 1.888806 2.870072 2.705941 2.948583 2.479179 2.483866 3.057190 3.285290 3.355819 3.101696 3.005576 3.112370 2.830408 3.133883 2.980483 3.039838 3.245392 3.277086 3.079446 3.354152 3.031070 2.910471 3.286124 2.672928 2.947007 2.910448 3.355859 2.581250 3.339128 3.154297 2.783609 2.647612 2.891647 2.948332 5.703326 6.019511 6.331492 6.266854 6.479803 57.403969 57.408764 57.377489 57.408553 57.409302 57.398715 57.387153 57.396451 57.382758 105.844267 135.446360 135.439016 135.438934 135.430707 8.177796035991D+02 PT1365.200S Tue Jun 6 16:37:17 2017 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 F F F F O C C C C C C C C C H H H H H H H H -0.116225 -0.120233 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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 -24.30594 -24.30279 -24.30262 -24.30251 -18.84917 -10.14661 -10.09762 -9.99340 -9.93602 -9.92518 -9.92488 -9.92276 -9.91751 -9.90503 -1.17472 -1.15305 -1.11019 -1.10563 -1.02895 -0.80422 -0.74645 -0.71529 -0.69019 -0.63886 -0.61889 -0.57524 -0.56425 -0.53175 -0.52726 -0.50878 -0.49115 -0.48673 -0.46469 -0.44123 -0.41144 -0.39927 -0.39634 -0.39240 -0.38457 -0.38016 -0.36880 -0.36435 -0.36255 -0.35985 -0.35223 -0.34999 -0.34089 -0.33469 -0.31763 -0.31674 -0.31065 -0.23834 -0.22923 -0.05472 -0.05379 -0.02213 -0.00868 0.03536 0.06138 0.07352 0.08404 0.09006 0.10521 0.11126 0.12558 0.13349 0.14254 0.14950 0.15341 0.15967 0.17564 0.18876 0.20061 0.22637 0.23552 0.24097 0.25713 0.26646 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13104 0.86123 1.03043 0.91837 1.41607 1.35231 1.13640 0.48829 0.46298 0.35897 1.13104 0.86124 1.02918 0.91982 1.41078 1.21476 1.27685 0.49087 0.39812 0.44422 1.13103 0.86128 1.02921 0.92052 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0.50850 0.25966 0.50954 0.26147 0.50610 0.25194 0.50962 0.26258 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 F F F F O C C C C C C C C C H H H H H H H H -0.156098 -0.176889 -0.169515 -0.163952 -0.270463 0.416608 0.468543 -0.532718 0.321242 -0.338780 -0.402509 -0.201883 0.053771 -0.798732 0.263587 0.287140 0.237273 0.232784 0.231840 0.228995 0.241957 0.227801 0.00000 -1.53286628e+00 -3.08535985e-01 -5.85632911e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8962 -0.7842 -1.4885 4.2439 -76.3628 -75.3432 -82.1864 -1.4462 -5.9932 4.0420 1.6014 2.6209 -4.2223 -1.4462 -5.9932 4.0420 -51.2392 12.7632 0.1360 -8.9095 -8.8038 -11.5808 19.1768 -5.5761 -0.2395 6.3936 -3313.6183 -639.8183 -187.7069 4.1492 -44.5004 17.2532 9.1607 0.8179 -9.0991 -649.7589 -599.0812 -147.3416 29.2531 -10.8459 5.4480 0 -821.4490875 9.304E-9 2.954E-5 1.1905707,1.9485761,-3.1391468,-1.0752422,-4.4558028,3.0051451 C01 [X(C9H8F4O1)] -1.5328663 -0.308536 -0.5856329 @ 0.000004267 0.000033148 0.000071416 0.000000164 -0.000045097 0.000034532 -0.000005963 -0.000036676 0.000032846 -0.000071014 -0.000047670 -0.000012306 -0.000003565 0.000013506 0.000018243 0.000029202 -0.000021585 -0.000005575 -0.000008457 0.000013036 0.000001265 0.000005241 0.000002627 0.000013065 -0.000035935 0.000003655 -0.000131202 -0.000019878 0.000017073 0.000000827 -0.000001244 -0.000003502 -0.000012294 0.000013575 -0.000003452 -0.000006314 0.000096576 0.000078365 -0.000014603 -0.000003460 0.000000253 0.000003055 -0.000001515 -0.000002743 0.000004357 0.000004456 -0.000003850 -0.000003857 0.000002006 0.000003933 -0.000002198 0.000002380 0.000002710 -0.000006022 -0.000009721 -0.000008702 0.000000976 -0.000003319 0.000004105 -0.000001924 0.000006308 -0.000003161 0.000003040 -0.000000105 0.000004028 0.000012672 200.0893127999999 AuxInfo=1/0/N:14,12,11,10,8,7,6,13,9,3,4,1,2,5/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3C3CC3C3C3CCHHHHHHHH/rB:;;;;s5;;s6s7;s1s2s5;s6;s7;s10s11;s3s4s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000074438 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8F4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.0893127999999 0 1 AuxInfo=1/0/N:14,12,11,10,8,7,6,13,9,3,4,1,2,5/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3C3CC3C3C3CCHHHHHHHH/rB:;;;;s5;;s6s7;s1s2s5;s6;s7;s10s11;s3s4s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2511.inp" -scrdir="/scratch/" chk=000074438-Freq.chk nprocshared=8 mem=31GB #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 000074438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1 1 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000132 0.000032 0.133253 0.036400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.358027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.1422948156 156 368 156 53 53 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 22 22 22 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 0 200.0893127999999 AuxInfo=1/0/N:14,12,11,10,8,7,6,13,9,3,4,1,2,5/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3C3CC3C3C3CCHHHHHHHH/rB:;;;;s5;;s6s7;s1s2s5;s6;s7;s10s11;s3s4s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279792 0.000000 2.878358 3.662352 0.000000 2.817405 2.776386 2.293581 0.000000 2.346413 2.348907 2.814479 3.603707 0.000000 2.948451 3.045152 4.144612 4.881896 1.447083 0.000000 5.219050 5.406421 6.187060 7.275119 3.707422 2.440623 0.000000 4.181251 4.352897 4.820129 5.979016 2.385524 1.405676 1.416164 0.000000 1.429484 1.450101 2.423476 2.418428 1.377952 2.478177 4.901290 3.676351 0.000000 3.048611 3.073963 5.066839 5.327530 2.519318 1.408088 2.868343 2.468712 2.983201 0.000000 5.269107 5.416704 6.840137 7.584266 4.230862 2.788640 1.419485 2.435599 5.169129 2.459700 0.000000 4.347491 4.425789 6.366139 6.737554 3.772616 2.409531 2.461693 2.815930 4.387176 1.413124 1.411662 0.000000 2.451907 2.414373 1.420091 1.417931 2.371829 3.767967 6.068557 4.714858 1.547368 4.497407 6.546886 5.886273 0.000000 6.580462 6.811813 7.177516 8.516865 4.930651 3.835882 1.518183 2.548760 6.218039 4.386330 2.557848 3.856531 7.228094 0.000000 4.572683 4.760757 4.521904 5.984311 2.542624 2.161759 2.192395 1.094799 3.909139 3.445165 3.440611 3.910223 4.617362 2.778535 0.000000 2.610853 2.499985 5.024413 4.837239 2.805686 2.191344 3.960098 3.461627 2.736350 1.091768 3.449779 2.183000 4.273528 5.478093 4.346954 0.000000 6.284302 6.437842 7.918033 8.659829 5.326408 3.884487 2.178174 3.430013 6.248859 3.447274 1.095874 2.174858 7.640473 2.762791 4.352890 4.348487 0.000000 4.875998 4.913850 7.181940 7.312974 4.675090 3.404098 3.451020 3.911014 5.078388 2.167097 2.175738 1.095094 6.618102 4.732117 5.005297 2.501843 2.501900 0.000000 3.412860 2.719030 2.064742 2.063041 2.655396 4.065401 6.236983 4.860168 2.209389 4.915479 6.822947 6.265552 1.102859 7.306671 4.633476 4.785479 7.912448 7.046446 0.000000 6.878892 6.946337 7.062213 8.503563 4.962210 4.106025 2.182471 2.725115 6.320707 4.908687 3.425960 4.608948 7.147068 1.103955 2.556001 5.981454 3.746614 5.556502 7.080228 0.000000 6.790001 7.358080 7.325805 8.839410 5.351359 4.316810 2.174437 3.061196 6.599732 4.879266 3.099119 4.357002 7.564315 1.107146 3.183331 5.950120 3.220029 5.195113 7.749040 1.780649 0.000000 7.393581 7.481450 8.183324 9.392406 5.793139 4.592571 2.177949 3.428075 7.042373 4.903415 2.713409 4.107037 8.134592 1.103757 3.782694 5.975123 2.502995 4.807277 8.187049 1.787187 1.781046 0.000000 C9H8F4O 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 0 200.0893127999999 AuxInfo=1/0/N:14,12,11,10,8,7,6,13,9,3,4,1,2,5/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:22FFFFOC3C3C3CC3C3C3CCHHHHHHHH/rB:;;;;s5;;s6s7;s1s2s5;s6;s7;s10s11;s3s4s9;s7;s8;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5607029 0.3365985 0.2975210 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= 5050 NPrTT= 26424 LenC2= 4541 LenP2D= 15477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.59D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -821.203027770855 -821.206847520112 -0.003819749258 -821.429609932167 -0.222762412055 -821.443608414459 -0.013998482292 -821.447863998428 -0.004255583969 -821.448977231000 -0.001113232572 -821.449011906363 -0.000034675363 -821.449014872401 -0.000002966037 -821.449083121992 -0.000068249591 -821.449083082596 0.000000039396 -821.449083259151 -0.000000176555 -821.449083298394 -0.000000039243 -821.449083303731 -0.000000005337 -821.449083303795 -0.000000000065 -821.449083303809 -0.000000000014 -821.449083303819 -0.000000000010 -821.449083304 16 8.177796677067e+02 -3.767093632352e+03 1.211722586526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 4160749568 MDV= 4085667146 LenX= 4085667146 LenY= 4085642369 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929965. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.91D-15 1.45D-09 XBig12= 2.11D+02 8.98D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.91D-15 1.45D-09 XBig12= 5.83D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 7.91D-15 1.45D-09 XBig12= 2.86D-01 5.67D-02. 66 vectors produced by pass 3 Test12= 7.91D-15 1.45D-09 XBig12= 1.42D-04 1.91D-03. 52 vectors produced by pass 4 Test12= 7.91D-15 1.45D-09 XBig12= 3.05D-08 1.62D-05. 8 vectors produced by pass 5 Test12= 7.91D-15 1.45D-09 XBig12= 2.86D-12 3.32D-07. 3 vectors produced by pass 6 Test12= 7.91D-15 1.45D-09 XBig12= 8.15D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 327 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.470 6.157 104.729 3.761 -4.548 58.666 224.817 11.782 206.832 8.668 -11.198 95.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT573.600S Tue Jun 6 16:38:36 2017 -24.30594 -24.30279 -24.30262 -24.30251 -18.84917 -10.14661 -10.09762 -9.99340 -9.93602 -9.92518 -9.92488 -9.92275 -9.91751 -9.90503 -1.17472 -1.15305 -1.11019 -1.10563 -1.02895 -0.80422 -0.74645 -0.71529 -0.69019 -0.63886 -0.61889 -0.57524 -0.56425 -0.53175 -0.52726 -0.50878 -0.49115 -0.48673 -0.46469 -0.44123 -0.41144 -0.39927 -0.39634 -0.39239 -0.38457 -0.38016 -0.36880 -0.36435 -0.36255 -0.35985 -0.35223 -0.34999 -0.34089 -0.33469 -0.31763 -0.31674 -0.31064 -0.23834 -0.22923 -0.05472 -0.05379 -0.02213 -0.00868 0.03536 0.06138 0.07352 0.08404 0.09006 0.10521 0.11127 0.12558 0.13349 0.14254 0.14951 0.15341 0.15967 0.17564 0.18876 0.20060 0.22637 0.23552 0.24097 0.25714 0.26646 0.27203 0.28794 0.29589 0.29751 0.31556 0.32768 0.33058 0.34304 0.34846 0.35833 0.37504 0.37833 0.38503 0.39588 0.40120 0.41239 0.42066 0.44788 0.46570 0.48325 0.49919 0.51987 0.60502 0.61358 0.62802 0.63491 0.67618 0.68870 0.71616 0.73395 0.74433 0.77363 0.80812 0.83161 0.86767 0.87867 0.88022 0.89295 0.91043 0.93799 0.95284 0.97424 0.99366 1.00110 1.00583 1.04307 1.04745 1.05938 1.07223 1.09122 1.10454 1.12583 1.15774 1.21500 1.22046 1.24389 1.26717 1.31069 1.45319 1.69508 1.75851 1.82823 1.99002 2.13485 22.24731 22.27659 22.42251 22.51243 22.53708 22.61042 22.63719 22.67621 22.76114 41.52128 52.87548 52.91616 52.96750 53.02902 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 F F F F O C C C C C C C C C H H H H H H H H -0.156106 -0.176908 -0.169516 -0.163946 -0.270480 0.416627 0.468571 -0.532720 0.321304 -0.338781 -0.402524 -0.201894 0.053761 -0.798734 0.263583 0.287117 0.237272 0.232780 0.231843 0.228995 0.241956 0.227801 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 F F F F O C C C C C C C C C -0.156106 -0.176908 -0.169516 -0.163946 -0.270480 0.416627 0.468571 -0.269137 0.321304 -0.051664 -0.165253 0.030886 0.285604 -0.099982 0.00000 1.52706306e+00 3.35659944e-01 -5.85953817e-01 1.37470025e+02 6.15714667e+00 1.04729088e+02 3.76065238e+00 -4.54803034e+00 5.86664946e+01 -10.1924 -5.5321 -0.0011 -0.0009 0.0005 1.6847 16.6645 17.9923 54.8510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9853 17.8755 54.8305 61.1281 85.6587 187.7064 194.0408 222.0316 225.7908 232.9359 285.9231 353.3339 373.8249 436.8975 459.6860 473.1411 510.5286 525.0559 553.3938 589.1946 685.8514 695.6367 714.6925 766.0891 786.8433 881.0122 905.3233 909.0784 935.7736 978.1392 987.5129 999.4777 1003.6711 1014.2208 1048.4157 1095.7836 1107.0229 1128.5181 1188.0258 1215.7255 1243.9892 1294.9949 1302.2542 1340.7423 1383.7952 1398.8997 1439.2983 1473.0978 1475.8389 1481.3587 1590.5476 1628.1558 2980.1591 3062.6234 3090.5852 3091.3767 3133.5752 3154.9117 3158.3412 3192.4551 1.8506 1.6514 9.5599 9.7354 7.5831 9.8117 3.7212 4.2311 5.7420 8.2678 14.0131 12.0532 3.3792 3.1184 8.2529 10.9368 5.2734 9.9036 4.4036 8.4221 2.3383 7.8242 7.3699 6.6896 1.3765 1.3385 3.3783 1.4962 8.2947 1.3397 6.2304 1.6185 6.3500 6.7438 1.5628 2.5780 2.1351 2.4997 1.0978 2.7701 3.5754 1.1435 1.3263 1.8153 7.1083 1.2229 2.1579 1.0613 1.3378 2.1660 5.8956 7.0561 1.0385 1.0954 1.1000 1.0881 1.0880 1.0930 1.0946 1.0961 0.0002 0.0003 0.0169 0.0214 0.0328 0.2037 0.0826 0.1229 0.1725 0.2643 0.6750 0.8866 0.2782 0.3507 1.0275 1.4425 0.8098 1.6086 0.7946 1.7226 0.6481 2.2308 2.2179 2.3132 0.5021 0.6121 1.6314 0.7285 4.2795 0.7552 3.5798 0.9526 3.7688 4.0871 1.0121 1.8238 1.5416 1.8757 0.9129 2.4122 3.2600 1.1299 1.3252 1.9227 8.0197 1.4100 2.6339 1.3570 1.7168 2.8005 8.7877 11.0206 5.4343 6.0535 6.1904 6.1266 6.2947 6.4096 6.4334 6.5819 0.3423 0.5100 0.6177 1.0898 0.6249 3.6123 1.3787 0.7136 5.2625 3.1104 2.3676 2.6011 1.5693 7.9929 7.5348 5.4406 0.6537 3.0285 0.6539 2.9527 20.0902 59.8129 2.9280 51.9928 55.8066 15.9012 10.8203 7.0547 143.0382 0.8817 8.7089 10.7542 164.9889 22.2656 19.3051 191.8977 217.7299 278.6435 2.6491 122.3406 146.0329 2.3450 2.1886 19.6133 10.1480 13.0285 8.7704 13.3652 21.8740 63.3604 42.3844 40.0512 25.5846 19.6890 16.9151 15.1617 7.6087 13.3910 7.8041 0.1989 9 9 9 9 8 6 6 6 6 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