Gaussian 09 GINC-KIMIK2073 CBGUSER 000295967 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.0036095999999 0 1 AuxInfo=1/0/N:12,13,10,16,9,11,8,15,14,2,1,3,4,5,7,6/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.1/rA:22ClClFFFO1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s7;;s8s9;s1s8;s9;s11s12;s3s4s5s9;s6s7;s2s15;s10;s12;s13;s7;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12734.inp" -scrdir="/scratch/" chk=000295967.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000295967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 3 3 1 1 1 0 2 0 0 0 0 0 0 0 0 0 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 6 7 7 7 8 8 9 9 9 10 11 12 12 13 15 16 16 11 16 14 14 14 15 8 15 20 10 11 10 12 14 17 13 13 18 19 16 21 22 1.721 1.7684 1.3436 1.3435 1.3433 1.2126 1.4261 1.409 1.0282 1.4084 1.4152 1.3986 1.3998 1.5093 1.1026 1.3944 1.3971 1.0915 1.0931 1.5204 1.1104 1.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 15 7 7 10 10 10 12 8 8 9 1 1 8 9 9 13 11 11 12 3 3 3 4 4 5 6 6 7 2 2 2 15 15 21 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 20 20 10 11 11 12 14 14 9 17 17 8 13 13 13 18 18 12 19 19 4 5 9 5 9 9 7 16 16 15 21 22 21 22 22 125.175 116.3658 118.3687 122.3498 119.4628 118.1864 121.1392 118.044 120.8168 120.0704 119.6045 120.3251 120.6602 117.9669 121.3729 119.2993 121.4933 119.2074 119.9318 119.9692 120.099 103.5236 103.5179 116.08 104.1206 114.0374 114.1164 123.5533 121.6577 114.7414 111.5018 109.329 108.6523 111.2269 109.0151 106.9776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 20 20 8 8 20 20 7 7 11 11 7 7 10 10 12 12 14 14 10 10 14 14 10 10 10 12 12 12 1 1 8 8 9 9 18 18 6 6 6 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 8 8 8 8 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 10 11 10 11 6 16 6 16 9 17 9 17 1 13 1 13 8 17 8 17 13 18 13 18 3 4 5 3 4 5 12 19 12 19 11 19 11 19 2 21 22 2 21 22 0.3725 -179.2573 -176.0976 4.2725 2.2262 179.7524 178.6318 -3.842 -179.6774 0.319 -0.043 179.9533 -0.1914 179.7393 -179.8366 0.0941 -0.0189 179.9848 179.9346 -0.0618 0.032 -179.9726 -179.9202 0.0753 179.4217 -60.3543 59.14 -0.6247 119.5993 -120.9064 179.85 -0.1301 -0.0825 179.9374 0.0184 179.9984 -179.9772 0.0029 -133.1632 104.5161 -13.2062 49.2588 -73.0619 169.2157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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= 6786 NPrTT= 34282 LenC2= 5806 LenP2D= 18920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.76D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00134 0.00969 0.01436 0.01564 0.01665 0.01873 0.01972 0.02074 0.02102 0.02112 0.02142 0.02203 0.02268 0.04298 0.06587 0.06843 0.10269 0.11019 0.14564 0.15921 0.15951 0.16006 0.16043 0.16226 0.18506 0.20403 0.22424 0.23052 0.23189 0.23573 0.24050 0.24678 0.24946 0.25218 0.25413 0.27230 0.28414 0.30246 0.32124 0.32524 0.33327 0.34422 0.34498 0.34884 0.36644 0.40944 0.41166 0.41788 0.42957 0.44361 0.44932 0.45694 0.45974 0.47634 0.48991 0.55360 0.55975 0.63971 0.90641 RFO step: Lambda=-6.57350241D-08. 1 2 0.00069870 0.00000052 0.00000031 0.00000004 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 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 3.45007 3.57537 2.67787 2.66609 2.69438 2.39398 2.67296 2.61281 1.94681 2.68352 2.68955 2.66397 2.67084 2.84232 2.06379 2.65173 2.66335 2.06579 2.06529 2.89356 2.07826 2.07828 2.22464 2.03190 2.02664 2.14879 2.07842 2.05598 2.12303 2.08033 2.07916 2.09051 2.07313 2.11950 2.08018 2.06757 2.13543 2.07771 2.10671 2.09869 2.08370 2.09205 2.10744 1.86522 1.84237 1.96118 1.84964 1.97428 1.96169 2.19654 2.03854 2.04810 2.01700 1.85421 1.85421 1.90769 1.90800 1.92076 -0.00680 3.13572 3.13644 -0.00423 -0.00010 3.14155 3.13985 -0.00168 -3.13783 -0.00572 0.00285 3.13496 -0.00016 3.13688 -3.14088 -0.00384 -0.00241 -3.13426 -3.10436 0.04697 0.00273 3.13170 3.10471 -0.04950 -2.60288 -0.48890 1.60506 0.57734 2.69132 -1.49790 3.14130 0.00043 0.00424 -3.13663 -0.00355 3.13731 -3.13259 0.00828 3.13991 1.05013 -1.05325 -0.00173 -2.09151 2.08829 -0.00002 -0.00003 0.00010 0.00001 -0.00011 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00011 0.00003 -0.00001 -0.00005 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00045 -0.00046 -0.00030 -0.00032 0.00017 0.00016 0.00002 0.00002 -0.00004 0.00006 -0.00002 0.00008 0.00003 0.00005 0.00002 0.00004 0.00001 -0.00009 -0.00018 -0.00029 -0.00001 0.00005 0.00019 0.00025 0.00104 0.00101 0.00107 0.00084 0.00082 0.00088 -0.00002 -0.00003 -0.00004 -0.00005 0.00002 0.00004 -0.00004 -0.00003 -0.00013 -0.00012 -0.00016 -0.00013 -0.00012 -0.00015 -0.00006 -0.00012 0.00014 0.00007 -0.00023 -0.00006 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00004 -0.00002 0.00005 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00011 0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00004 -0.00023 0.00025 0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00005 -0.00006 0.00001 -0.00005 0.00004 -0.00003 -0.00006 -0.00016 0.00026 0.00002 0.00005 -0.00007 0.00002 -0.00004 0.00002 0.00009 -0.00002 -0.00008 -0.00145 -0.00094 -0.00089 -0.00038 0.00018 0.00016 -0.00038 -0.00040 0.00026 0.00051 -0.00024 0.00001 -0.00008 -0.00037 0.00040 0.00011 0.00011 -0.00014 0.00049 0.00024 0.00015 0.00002 -0.00024 -0.00037 -0.00164 -0.00185 -0.00185 -0.00126 -0.00147 -0.00147 -0.00013 -0.00023 0.00016 0.00006 -0.00028 -0.00019 -0.00015 -0.00005 0.00108 0.00105 0.00110 0.00110 0.00107 0.00112 -0.00012 -0.00010 0.00024 0.00009 -0.00024 -0.00011 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00010 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00004 -0.00016 0.00019 0.00004 -0.00003 -0.00001 0.00002 0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00005 -0.00006 0.00001 -0.00007 0.00000 -0.00005 -0.00004 -0.00014 0.00029 0.00000 0.00007 -0.00007 0.00002 -0.00006 0.00000 0.00010 -0.00002 -0.00005 -0.00190 -0.00141 -0.00119 -0.00070 0.00035 0.00032 -0.00036 -0.00038 0.00022 0.00057 -0.00026 0.00009 -0.00005 -0.00032 0.00042 0.00014 0.00013 -0.00023 0.00031 -0.00005 0.00014 0.00007 -0.00005 -0.00012 -0.00060 -0.00083 -0.00077 -0.00042 -0.00065 -0.00059 -0.00015 -0.00026 0.00012 0.00001 -0.00026 -0.00015 -0.00019 -0.00008 0.00094 0.00093 0.00095 0.00097 0.00095 0.00097 3.44994 3.57527 2.67811 2.66619 2.69414 2.39387 2.67295 2.61284 1.94679 2.68350 2.68956 2.66398 2.67085 2.84231 2.06379 2.65174 2.66335 2.06578 2.06530 2.89367 2.07828 2.07828 2.22464 2.03193 2.02661 2.14878 2.07841 2.05599 2.12300 2.08016 2.07935 2.09055 2.07311 2.11949 2.08021 2.06760 2.13537 2.07770 2.10670 2.09871 2.08375 2.09198 2.10745 1.86515 1.84237 1.96114 1.84961 1.97414 1.96198 2.19654 2.03861 2.04804 2.01703 1.85415 1.85421 1.90779 1.90798 1.92071 -0.00870 3.13431 3.13525 -0.00493 0.00025 -3.14131 3.13950 -0.00206 -3.13761 -0.00515 0.00258 3.13505 -0.00021 3.13656 -3.14046 -0.00370 -0.00228 -3.13449 -3.10405 0.04692 0.00287 3.13177 3.10466 -0.04962 -2.60348 -0.48973 1.60429 0.57692 2.69067 -1.49849 3.14115 0.00017 0.00436 -3.13662 -0.00381 3.13716 -3.13278 0.00820 3.14086 1.05106 -1.05231 -0.00077 -2.09056 2.08925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000019 0.003955 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.094704e-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 1 2 3 4 5 6 7 7 7 8 8 9 9 9 10 11 12 12 13 15 16 16 11 16 14 14 14 15 8 15 20 10 11 10 12 14 17 13 13 18 19 16 21 22 1.8257 1.892 1.4171 1.4108 1.4258 1.2668 1.4145 1.3826 1.0302 1.4201 1.4233 1.4097 1.4133 1.5041 1.0921 1.4032 1.4094 1.0932 1.0929 1.5312 1.0998 1.0998 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 15 7 7 10 10 10 12 8 8 9 1 1 8 9 9 13 11 11 12 3 3 3 4 4 5 6 6 7 2 2 2 15 15 21 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 20 20 10 11 11 12 14 14 9 17 17 8 13 13 13 18 18 12 19 19 4 5 9 5 9 9 7 16 16 15 21 22 21 22 22 127.4625 116.4195 116.118 123.1165 119.0845 117.7989 121.6408 119.1939 119.127 119.7774 118.7818 121.4384 119.1856 118.4628 122.3511 119.0442 120.7057 120.2462 119.387 119.8654 120.7476 106.869 105.5599 112.3676 105.9767 113.1178 112.3967 125.8525 116.7998 117.3477 115.5656 106.2382 106.2386 109.3028 109.3204 110.0516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 20 20 8 8 20 20 7 7 11 11 7 7 10 10 12 12 14 14 10 10 14 14 10 10 10 12 12 12 1 1 8 8 9 9 18 18 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 8 8 8 8 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 10 11 10 11 6 16 6 16 9 17 9 17 1 13 1 13 8 17 8 17 13 18 13 18 3 4 5 3 4 5 12 19 12 19 11 19 11 19 2 21 22 2 21 -0.3897 179.6633 179.7046 -0.2424 -0.0056 -180.0023 179.9004 -0.0963 -179.7846 -0.3278 0.163 179.6198 -0.0092 179.7298 -179.959 -0.22 -0.1379 -179.5799 -177.8669 2.6911 0.1563 179.4332 177.8868 -2.8364 -149.1341 -28.0118 91.9634 33.0792 154.2015 -85.8233 179.9835 0.0248 0.2427 -179.7159 -0.2037 179.7546 -179.4839 0.4744 179.9037 60.1682 -60.347 -0.0993 -119.8348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.0036095999999 AuxInfo=1/0/N:12,13,10,16,9,11,8,15,14,2,1,3,4,5,7,6/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.1/rA:22ClClFFFO1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s7;;s8s9;s1s8;s9;s11s12;s3s4s5s9;s6s7;s2s15;s10;s12;s13;s7;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.861528 0.000000 6.716345 8.920598 0.000000 6.662795 8.028177 2.110549 0.000000 6.667175 7.687886 2.110359 2.118978 0.000000 5.266527 3.736917 6.051917 4.668445 4.681505 0.000000 3.003768 3.033909 6.141355 5.310551 5.304700 2.311794 0.000000 2.729226 4.369711 4.853047 4.310479 4.305918 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AuxInfo=1/0/N:12,13,10,16,9,11,8,15,14,2,1,3,4,5,7,6/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.1/rA:22ClClFFFO1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s7;;s8s9;s1s8;s9;s11s12;s3s4s5s9;s6s7;s2s15;s10;s12;s13;s7;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.385711 0.000000 6.790136 9.116892 0.000000 6.811034 7.983013 2.271309 0.000000 6.755623 8.579763 2.263837 2.265114 0.000000 5.359348 4.070800 6.156281 4.407567 5.408583 0.000000 3.022359 3.021022 6.109433 5.134188 5.651849 2.359743 0.000000 2.809449 4.381402 4.833072 4.217283 4.532126 2.986511 1.414470 0.000000 4.609775 6.784021 2.427461 2.432913 2.435041 4.248975 3.764166 2.447902 0.000000 4.120483 5.495546 3.668580 2.813731 3.292936 2.893788 2.492405 1.420055 1.409711 0.000000 1.825697 4.964994 5.012812 5.025194 4.982563 4.394433 2.446128 1.423250 2.784153 2.434616 0.000000 4.100857 7.171648 2.826694 3.692268 3.241424 5.339299 4.269916 2.856539 1.413349 2.464802 2.428245 0.000000 2.782835 6.368185 4.211414 4.837240 4.480642 5.393296 3.748756 2.476306 2.432703 2.837287 1.403235 1.409385 0.000000 6.113216 8.003072 1.417067 1.410837 1.425805 4.884349 5.005754 3.819986 1.504091 2.513569 4.287683 2.515812 3.806215 0.000000 4.371775 2.902533 6.618173 5.189176 5.979519 1.266840 1.382641 2.508287 4.438626 3.032691 3.764035 5.255764 4.976898 5.400823 0.000000 5.035229 1.892006 8.143363 6.660118 7.471044 2.387193 2.490270 3.853001 5.952546 4.553022 4.913138 6.686210 6.238673 6.929707 1.531207 0.000000 4.977617 5.514912 4.019120 2.506445 3.413791 2.159061 2.728178 2.168564 2.187695 1.092112 3.423690 3.458462 3.929354 2.740130 2.729190 4.236567 0.000000 4.958472 8.252334 2.526130 4.037711 3.312908 6.347642 5.362997 3.949658 2.184136 3.453943 3.422141 1.093169 2.175668 2.729962 6.331699 7.774356 4.362029 0.000000 2.893212 6.972410 4.880370 5.809603 5.296669 6.425382 4.611641 3.458596 3.431533 3.930056 2.165841 2.180783 1.092905 4.693603 5.911986 7.074796 5.022068 2.518805 0.000000 2.467063 2.395159 6.907064 6.104550 6.515143 3.233646 1.030210 2.087772 4.535588 3.387634 2.584727 4.790920 3.985873 5.877098 2.056001 2.576576 3.743379 5.865060 4.663323 0.000000 5.740303 2.439852 8.500803 6.905857 8.006759 2.696126 3.202252 4.490825 6.458093 5.067142 5.585732 7.259414 6.877588 7.346193 2.160418 1.099770 4.642720 8.332604 7.729359 3.332191 0.000000 5.733051 2.439863 8.637834 7.047688 7.695450 2.697581 3.201337 4.490127 6.461459 5.070084 5.582122 7.260217 6.875934 7.339764 2.160649 1.099778 4.651235 8.335985 7.727201 3.329676 1.802333 0.000000 0.6572295 0.2182948 0.1693925 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= 178 178 178 178 178 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 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 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= 6786 NPrTT= 34282 LenC2= 5775 LenP2D= 18766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.19D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1694.84540201879 -1694.72164121558 0.123760803212 -1695.03219961787 -0.310558402291 -1695.02258827203 0.009611345840 -1695.11655412769 -0.093965855655 -1695.14270331810 -0.026149190412 -1695.14346632429 -0.000763006189 -1695.14363158121 -0.000165256922 -1695.14364471101 -0.000013129802 -1695.14378202250 -0.000137311483 -1695.14378163879 0.000000383709 -1695.14378220831 -0.000000569520 -1695.14378225784 -0.000000049533 -1695.14378230965 -0.000000051803 -1695.14378231117 -0.000000001521 -1695.14378231134 -0.000000000171 -1695.14378231133 0.000000000005 -1695.14378231 17 1.690321731117e+03 -6.649676859819e+03 1.943754698336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06187177e+00 1.44815936e+00 -2.57007048e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 9 9 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.033852381 0.034338130 0.003128730 0.023392789 0.023632644 0.032596692 -0.059920305 0.038488668 0.009743589 0.015369294 -0.025453420 -0.068090236 0.023239366 -0.044419000 0.054595458 -0.033249633 -0.062722824 -0.010591817 -0.004649468 -0.001244981 0.000316903 0.014579679 -0.004894179 -0.002334035 -0.008262922 -0.001856062 0.000449287 0.001159932 -0.016718565 -0.002221369 -0.021682531 -0.022859954 -0.002116623 -0.011568049 0.002323473 0.000945465 -0.004587024 0.005512687 0.001191066 0.022461897 0.029717224 0.003351899 0.024582812 0.060287616 0.005964630 -0.002636240 -0.028094517 -0.033350285 -0.001032079 0.008275956 0.001033541 -0.001878534 -0.001739444 -0.000180387 0.000847489 0.000466480 0.000015806 -0.000711373 -0.002318072 0.000641020 -0.002621432 0.000603673 0.004024481 -0.006686050 0.008674466 0.000886186 0.068090236 0.023178984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1695.17787102072 -1695.17802504436 -0.000154023637 -1695.17802405814 0.000000986216 -1695.17802602670 -0.000001968561 -1695.17812005241 -0.000094025709 -1695.17811834753 0.000001704879 -1695.17812039551 -0.000002047983 -1695.17812036813 0.000000027385 -1695.17812041587 -0.000000047743 -1695.17812041606 -0.000000000192 -1695.17812041615 -0.000000000080 -1695.17812041612 0.000000000023 -1695.17812042 12 1.689148685776e+03 -6.605021723107e+03 1.922142115193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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9PX 9PY 9PZ 10PX 10PY 10PZ 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97496 1.00969 1.09083 0.93377 1.79333 1.79180 1.80214 0.22776 0.22809 0.22768 0.80611 0.78442 0.91206 0.76460 0.74902 0.96020 0.74384 1.22402 0.97432 1.01158 1.08657 0.92553 1.79780 1.78673 1.80262 0.22803 0.22881 0.22774 0.85570 0.71663 0.91732 0.90642 0.65564 0.96793 1.13103 0.86124 1.03046 0.91292 1.17049 1.37514 1.36392 0.36078 0.48015 0.47941 1.13103 0.86123 1.03109 0.91284 1.38903 1.23795 1.28296 0.48668 0.39412 0.43068 1.13105 0.86124 1.03169 0.91320 1.39091 1.34215 1.17088 0.48944 0.46163 0.37040 1.13254 0.85915 0.97634 0.86824 1.24615 1.08483 1.03911 0.38705 0.26661 0.37671 1.15911 0.83113 0.82430 0.73491 0.97546 1.01711 1.13717 0.15722 0.15739 0.44724 1.17434 0.81404 0.76346 0.26977 0.83356 0.92080 0.83150 -0.09311 -0.32708 0.15669 1.17428 0.81401 0.75515 0.40944 0.90480 0.89418 0.83334 -0.19439 -0.14191 0.21636 1.17432 0.81394 0.74937 0.60548 0.90005 0.95735 0.77233 0.05218 0.21159 0.21277 1.17445 0.81388 0.73933 0.74936 0.86856 0.82445 0.85016 0.12592 0.01191 0.24546 1.17437 0.81405 0.75325 0.56420 0.95629 0.89358 0.76683 0.18472 0.04210 0.21238 1.17437 0.81408 0.75525 0.51594 0.89399 0.94645 0.78073 -0.04986 0.14851 0.21711 1.17488 0.81370 0.81358 0.36854 0.79216 0.79779 0.69352 0.10559 0.10513 0.08035 1.17453 0.81419 0.79428 0.22342 0.90113 0.83691 0.74776 -0.00437 0.09978 0.15117 1.17445 0.81401 0.73350 0.84240 0.85164 0.76752 0.98373 0.12524 0.11886 0.26151 0.49824 0.16072 0.51013 0.21687 0.50971 0.22394 0.47495 0.18855 0.50320 0.19406 0.50320 0.19401 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 Cl Cl F F F O N C C C C C C C C C H H H H H H -0.024311 -0.057247 -0.165541 -0.157600 -0.162582 -0.236726 -0.441058 0.656035 0.334739 -0.449401 -0.403481 -0.361783 -0.196571 0.254755 0.261200 -0.672858 0.341040 0.272999 0.266355 0.336503 0.302742 0.302791 0.00000 8.40734848e-01 1.16597919e+00 1.98525908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1369 2.9636 0.5046 3.6884 -105.5776 -107.6740 -106.4491 -12.4023 -3.0321 0.1687 0.9893 -1.1071 0.1178 -12.4023 -3.0321 0.1687 -118.9879 -98.5850 3.7110 -57.7474 -44.7943 1.3042 -40.8481 -42.3468 12.8625 -4.4269 -5081.7450 -1830.5856 -282.6484 -566.1185 -5.0938 -355.7739 -174.3321 44.4959 -182.3152 -1090.3704 -860.5218 -364.0511 -34.9700 19.2587 -126.3487 0 -1695.1781204 9.709E-9 3.83E-5 0.7354894,-0.8230922,0.0876029,-9.2207959,-2.2543043,0.1254514 C01 [X(C9H6Cl2F3N1O1)] 0.8407348 1.1659792 0.1985259 @ -0.000008398 -0.000011898 -0.000007025 -0.000014590 -0.000028370 -0.000003904 -0.000080529 0.000041428 -0.000035232 0.000011782 -0.000004420 -0.000010756 0.000009010 0.000037759 -0.000109402 0.000020468 0.000040088 0.000021384 0.000012622 -0.000007701 -0.000032113 -0.000005914 -0.000023400 0.000040192 -0.000039463 0.000032882 -0.000053936 0.000011944 0.000005427 -0.000023954 0.000024948 0.000023270 0.000026951 0.000011366 0.000011824 0.000013407 -0.000008021 -0.000016638 -0.000014801 0.000073759 -0.000092899 0.000190801 -0.000063470 -0.000025803 -0.000003211 0.000021342 0.000031954 0.000012590 0.000001603 -0.000001334 0.000001407 0.000003940 0.000000327 -0.000005268 0.000006578 0.000005493 -0.000000433 0.000000510 -0.000009543 -0.000008040 0.000007454 -0.000002418 0.000001620 0.000003061 -0.000006027 -0.000000275 266.0036095999999 AuxInfo=1/0/N:12,13,10,16,9,11,8,15,14,2,1,3,4,5,7,6/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.1/rA:22ClClFFFO1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s7;;s8s9;s1s8;s9;s11s12;s3s4s5s9;s6s7;s2s15;s10;s12;s13;s7;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000295967 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H6Cl2F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.0036095999999 0 1 AuxInfo=1/0/N:12,13,10,16,9,11,8,15,14,2,1,3,4,5,7,6/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.1/rA:22ClClFFFO1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s7;;s8s9;s1s8;s9;s11s12;s3s4s5s9;s6s7;s2s15;s10;s12;s13;s7;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13852.inp" -scrdir="/scratch/" chk=000295967-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 3 3 1 1 1 0 2 0 0 0 0 0 0 0 0 0 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| 0.000192 0.000048 0.159307 0.036655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.885518e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.5528188386 188 432 188 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 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 0 266.0036095999999 AuxInfo=1/0/N:12,13,10,16,9,11,8,15,14,2,1,3,4,5,7,6/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.1/rA:22ClClFFFO1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s7;;s8s9;s1s8;s9;s11s12;s3s4s5s9;s6s7;s2s15;s10;s12;s13;s7;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.385711 0.000000 6.790136 9.116892 0.000000 6.811034 7.983013 2.271309 0.000000 6.755624 8.579764 2.263837 2.265114 0.000000 5.359348 4.070800 6.156282 4.407567 5.408583 0.000000 3.022359 3.021022 6.109433 5.134188 5.651850 2.359744 0.000000 2.809449 4.381403 4.833071 4.217282 4.532126 2.986511 1.414471 0.000000 4.609775 6.784021 2.427461 2.432913 2.435042 4.248975 3.764166 2.447902 0.000000 4.120482 5.495546 3.668580 2.813731 3.292936 2.893788 2.492405 1.420055 1.409710 0.000000 1.825697 4.964994 5.012812 5.025194 4.982564 4.394433 2.446128 1.423250 2.784152 2.434616 0.000000 4.100856 7.171648 2.826695 3.692268 3.241425 5.339299 4.269916 2.856539 1.413349 2.464802 2.428245 0.000000 2.782834 6.368185 4.211413 4.837240 4.480642 5.393296 3.748756 2.476305 2.432702 2.837287 1.403235 1.409384 0.000000 6.113215 8.003072 1.417067 1.410837 1.425805 4.884350 5.005753 3.819985 1.504091 2.513569 4.287682 2.515811 3.806214 0.000000 4.371775 2.902533 6.618172 5.189175 5.979519 1.266840 1.382641 2.508287 4.438625 3.032691 3.764035 5.255764 4.976898 5.400822 0.000000 5.035229 1.892006 8.143363 6.660117 7.471044 2.387192 2.490269 3.853001 5.952545 4.553022 4.913137 6.686209 6.238673 6.929706 1.531207 0.000000 4.977616 5.514912 4.019120 2.506445 3.413791 2.159062 2.728178 2.168563 2.187694 1.092112 3.423689 3.458462 3.929353 2.740130 2.729189 4.236566 0.000000 4.958472 8.252334 2.526130 4.037711 3.312908 6.347643 5.362998 3.949658 2.184136 3.453943 3.422141 1.093170 2.175668 2.729962 6.331699 7.774356 4.362029 0.000000 2.893212 6.972410 4.880370 5.809603 5.296669 6.425383 4.611641 3.458596 3.431532 3.930055 2.165842 2.180782 1.092906 4.693602 5.911986 7.074795 5.022068 2.518805 0.000000 2.467063 2.395160 6.907063 6.104549 6.515143 3.233646 1.030209 2.087772 4.535587 3.387634 2.584727 4.790920 3.985873 5.877097 2.056001 2.576576 3.743378 5.865060 4.663323 0.000000 5.740303 2.439852 8.500803 6.905857 8.006759 2.696126 3.202251 4.490826 6.458093 5.067142 5.585732 7.259414 6.877588 7.346193 2.160418 1.099770 4.642720 8.332604 7.729359 3.332191 0.000000 5.733051 2.439863 8.637834 7.047687 7.695451 2.697580 3.201337 4.490127 6.461458 5.070084 5.582122 7.260217 6.875933 7.339764 2.160649 1.099778 4.651235 8.335985 7.727201 3.329676 1.802332 0.000000 C9H6Cl2F3NO 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 0 266.0036095999999 AuxInfo=1/0/N:12,13,10,16,9,11,8,15,14,2,1,3,4,5,7,6/E:(12,13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.1/rA:22ClClFFFO1NC3C3C3C3C3C3CC3CHHHHHH/rB:;;;;;;s7;;s8s9;s1s8;s9;s11s12;s3s4s5s9;s6s7;s2s15;s10;s12;s13;s7;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6572295 0.2182948 0.1693925 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= 6786 NPrTT= 34282 LenC2= 5775 LenP2D= 18766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.19D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1694.87230931939 -1694.48745322361 0.384856095783 -1694.99203635809 -0.504583134482 -1695.04151516085 -0.049478802758 -1695.16648374562 -0.124968584774 -1695.17547465186 -0.008990906240 -1695.17765833795 -0.002183686082 -1695.17785816356 -0.000199825611 -1695.17788562323 -0.000027459673 -1695.17789375135 -0.000008128123 -1695.17811659093 -0.000222839580 -1695.17811636897 0.000000221964 -1695.17811660430 -0.000000235330 -1695.17811680390 -0.000000199601 -1695.17811684190 -0.000000038001 -1695.17811684267 -0.000000000764 -1695.17811684285 -0.000000000179 -1695.17811684281 0.000000000032 -1695.17811684 18 1.689148884488e+03 -6.605022220912e+03 1.922142400743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 402653184 MDV= 244701738 LenX= 244701738 LenY= 244665953 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= 17766 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206665. 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= 17766 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= 1.18D-14 1.45D-09 XBig12= 3.41D+02 1.34D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.18D-14 1.45D-09 XBig12= 1.09D+02 2.69D+00. 66 vectors produced by pass 2 Test12= 1.18D-14 1.45D-09 XBig12= 7.78D-01 1.24D-01. 66 vectors produced by pass 3 Test12= 1.18D-14 1.45D-09 XBig12= 1.15D-03 4.38D-03. 62 vectors produced by pass 4 Test12= 1.18D-14 1.45D-09 XBig12= 4.56D-07 8.13D-05. 15 vectors produced by pass 5 Test12= 1.18D-14 1.45D-09 XBig12= 3.69D-11 9.43D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.45D-09 XBig12= 1.30D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 344 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.098 -1.028 149.661 0.165 -0.046 58.890 318.384 21.048 316.398 0.847 0.310 91.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT999.300S 2018-04-18T01:15:17.000+02:00 -100.74244 -100.72409 -24.31095 -24.31049 -24.30364 -18.77928 -14.08009 -10.15993 -10.04909 -10.00507 -10.00454 -9.99132 -9.96559 -9.95454 -9.95137 -9.94840 -9.22136 -9.20270 -7.04702 -7.03334 -7.03316 -7.02838 -7.01533 -7.01420 -1.19362 -1.12013 -1.11188 -0.99398 -0.90928 -0.84167 -0.80701 -0.80174 -0.73537 -0.72782 -0.67735 -0.64920 -0.62253 -0.58743 -0.56337 -0.54700 -0.51994 -0.51943 -0.49241 -0.46824 -0.46092 -0.46075 -0.45002 -0.42520 -0.41029 -0.40387 -0.39541 -0.39336 -0.38567 -0.38242 -0.37220 -0.36868 -0.36335 -0.36211 -0.34780 -0.34590 -0.32438 -0.31066 -0.30941 -0.29945 -0.28384 -0.26315 -0.24454 -0.23781 -0.09753 -0.08864 -0.06179 -0.05223 -0.04329 0.02568 0.03518 0.03950 0.06223 0.08011 0.09080 0.09846 0.11602 0.12995 0.13805 0.14564 0.15711 0.17193 0.17987 0.18515 0.20820 0.22553 0.22957 0.24018 0.25257 0.26232 0.27181 0.27394 0.27677 0.28291 0.30402 0.31520 0.32704 0.33584 0.33836 0.34934 0.36046 0.36417 0.37038 0.38247 0.38829 0.41207 0.42396 0.44774 0.45259 0.46902 0.47709 0.48000 0.50515 0.54731 0.55088 0.57853 0.58957 0.61349 0.62546 0.64360 0.66437 0.67236 0.67588 0.69121 0.72544 0.73415 0.75435 0.75971 0.76816 0.77401 0.79850 0.81798 0.84614 0.86451 0.88093 0.90359 0.91410 0.93743 0.95629 0.96679 0.98884 1.01850 1.03268 1.04560 1.04991 1.08023 1.10356 1.11988 1.13191 1.15181 1.17637 1.19397 1.25713 1.33203 1.37266 1.43145 1.65576 1.80051 1.84207 2.16814 5.84076 5.86621 5.87234 5.88623 5.89264 5.91266 8.67709 8.82041 22.19957 22.36403 22.39073 22.51006 22.54584 22.55038 22.62079 22.67034 22.74398 31.46218 41.50808 52.90548 52.92543 53.05310 217.55664 217.72585 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 Cl Cl F F F O N C C C C C C C C C H H H H H H -0.024241 -0.057290 -0.165522 -0.157583 -0.162550 -0.236646 -0.440949 0.655991 0.335120 -0.449426 -0.403627 -0.361740 -0.196650 0.254522 0.261024 -0.672723 0.341047 0.272966 0.266358 0.336448 0.302715 0.302757 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 Cl Cl F F F O N C C C C C C C C C -0.024241 -0.057290 -0.165522 -0.157583 -0.162550 -0.236646 -0.104501 0.655991 0.335120 -0.108379 -0.403627 -0.088775 0.069708 0.254522 0.261024 -0.067252 0.00000 1.07104924e+00 9.77827371e-01 -5.22514035e-02 1.82097960e+02 -1.02838505e+00 1.49660962e+02 1.64899984e-01 -4.56905534e-02 5.88896569e+01 -5.3009 -4.5208 -0.0015 0.0010 0.0012 4.8625 12.9447 28.9880 70.9320 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 11.0344 28.9746 70.9302 76.5224 79.6434 88.7780 121.1699 180.3329 184.4548 230.8672 262.6498 280.5612 333.5071 353.0689 375.9287 402.3661 443.4643 471.2450 485.4179 495.2508 530.4508 558.9770 627.5305 642.1500 649.6596 695.6255 731.4050 733.9762 779.8597 820.6004 892.6290 907.2962 946.3663 947.1501 957.5263 989.5525 1016.9114 1029.2673 1058.7134 1152.7129 1155.2184 1202.5841 1243.3397 1258.6477 1266.7909 1308.2140 1382.6575 1417.8202 1430.4283 1457.0572 1533.0384 1594.1098 1607.1608 1615.1468 3070.6627 3151.7394 3168.0748 3183.6436 3186.6731 3410.6240 17.0730 11.3854 6.8086 14.0768 3.6426 5.5237 19.7904 9.0099 12.5258 12.0739 17.0044 5.2302 13.0884 8.2366 13.7946 8.0112 4.4640 9.1394 5.5024 7.3974 9.0542 3.3091 10.3260 4.8947 7.7281 6.4404 3.3621 6.3794 1.3000 1.3626 7.2681 1.7391 6.3779 1.4576 1.4062 7.6606 7.1107 5.9775 3.4780 1.4342 1.1121 2.7226 1.9729 1.3567 1.5958 2.3672 8.9056 1.1650 3.9722 2.6453 2.3344 6.2258 5.7580 6.9387 1.0566 1.1090 1.0891 1.0933 1.0979 1.0766 0.0012 0.0056 0.0202 0.0486 0.0136 0.0257 0.1712 0.1726 0.2511 0.3792 0.6911 0.2426 0.8577 0.6049 1.1486 0.7642 0.5172 1.1958 0.7639 1.0690 1.5010 0.6092 2.3958 1.1892 1.9217 1.8362 1.0597 2.0248 0.4658 0.5406 3.4120 0.8435 3.3655 0.7704 0.7596 4.4197 4.3324 3.7310 2.2969 1.1228 0.8744 2.3199 1.7970 1.2663 1.5088 2.3870 10.0309 1.3799 4.7886 3.3088 3.2324 9.3214 8.7628 10.6647 5.8696 6.4907 6.4404 6.5291 6.5687 7.3786 0.0827 0.2300 1.6636 0.3696 15.2492 0.7081 0.3806 1.9373 6.5523 1.6044 1.5815 0.8909 15.2617 2.9945 1.7429 10.6547 6.1216 19.4717 4.7226 27.2940 1.0924 0.2986 3.0443 2.8979 1.3051 86.3509 10.3726 2.1520 47.7233 64.2751 59.8768 14.1079 14.9059 63.1676 33.9912 176.5234 71.6814 120.5153 121.5464 2.2588 0.4484 93.9354 6.7551 96.1811 48.0980 126.4122 59.3342 67.6365 113.3172 43.0002 438.7497 113.7715 169.7679 20.8044 2.3078 0.2682 0.1201 15.1497 3.0374 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