Gaussian 09 GINC-KIMIK2078 CBGUSER 000272045 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0824 0 1 AuxInfo=1/0/N:9,10,8,11,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:19ONN2NNNN2C3C3C3C3HHHHHHHH/rB:s1;;;;;;s2s4;s5s8;s3s6s9;s2s3s7;s4;s4;s5;s5;s6;s6;s1;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32003.inp" -scrdir="/scratch/" chk=000272045.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 000272045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 2 18 8 11 10 11 8 12 13 9 14 15 10 16 17 11 19 9 10 1.4135 1.029 1.4211 1.489 1.3519 1.3971 1.3972 1.0073 1.0169 1.4411 1.0159 1.0188 1.3737 1.0079 1.0098 1.2944 1.0173 1.3929 1.4625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 8 10 8 8 12 9 9 14 10 10 16 11 2 2 4 5 5 8 3 3 6 2 2 3 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 18 8 11 11 11 12 13 13 14 15 15 16 17 17 19 4 9 9 8 10 10 6 9 9 3 7 7 103.977 110.1127 115.0561 119.5896 121.239 118.1543 117.3977 114.3231 111.2293 110.3579 108.2878 120.3243 120.1726 118.715 118.7298 116.9443 118.842 123.6045 125.5645 116.619 117.8153 117.0232 122.701 120.274 116.5635 114.5704 128.7268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 1 1 11 11 1 1 8 8 11 11 10 10 12 12 13 13 14 14 15 15 16 16 17 17 19 19 2 2 4 4 5 5 8 8 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 2 2 8 8 8 8 11 11 11 11 10 10 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 9 9 9 9 10 10 10 10 8 11 4 9 4 9 3 7 3 7 6 9 2 7 2 9 2 9 8 10 8 10 3 9 3 9 2 3 5 10 5 10 3 6 3 6 -170.3237 50.9406 30.4873 -158.1345 167.0886 -21.5332 153.3554 -30.557 18.7692 -165.1432 176.5594 -3.9343 -5.9989 178.5633 -160.8726 28.1988 -17.4019 171.6695 -55.8317 123.7768 64.3806 -116.011 4.3917 -175.1273 174.0948 -5.4242 -172.486 3.0273 -169.0402 11.3556 1.7266 -177.8776 -178.1646 1.3261 1.4752 -179.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3261 LenP2D= 11679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.73D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00471 0.00957 0.01010 0.01185 0.01512 0.01535 0.01672 0.01787 0.01820 0.01882 0.02049 0.02198 0.02584 0.02892 0.03275 0.03510 0.09721 0.14159 0.15149 0.15534 0.15976 0.16071 0.16487 0.18438 0.21086 0.23202 0.24186 0.24614 0.25795 0.26397 0.26982 0.29711 0.35726 0.38478 0.42363 0.43013 0.43958 0.44707 0.44803 0.45158 0.46010 0.46146 0.46336 0.47142 0.49068 0.50699 0.52865 0.61192 0.64277 1.27119 11.67275 RFO step: Lambda=-1.23333307D-05 EMin= 4.70862463D-03 1 2 3 0.00214808 0.00000420 0.00000000 0.00000386 0.00000163 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.61537 4.00068 2.63273 2.63698 2.59686 2.55174 2.58284 1.91603 1.94282 2.70733 1.92858 1.92855 2.60217 1.91953 1.92358 2.58099 1.91623 2.68250 2.70280 1.43642 2.09718 2.10585 2.08016 2.05448 2.11952 1.99093 2.17273 2.08176 2.08083 2.02560 2.08503 2.06001 2.13814 2.10246 1.97520 2.09128 2.21670 2.13625 2.10710 2.03983 2.04831 2.14547 2.08941 2.15514 1.97438 2.15366 3.14103 0.00011 -0.00043 -3.14154 3.14050 -0.00060 3.13917 -0.00362 -0.00176 3.13864 3.13998 -0.00095 0.00250 -3.13777 -3.14116 -0.00010 0.00006 3.14112 -1.33860 1.80145 1.33102 -1.81211 -0.00151 3.13945 -3.14141 -0.00045 3.13637 -0.00642 -3.14110 0.00197 0.00105 -3.13906 -3.14137 0.00089 -0.00123 3.14103 0.00036 0.00032 -0.00039 0.00006 -0.00019 -0.00010 -0.00006 0.00006 0.00001 -0.00077 -0.00006 -0.00006 -0.00005 -0.00003 -0.00001 -0.00013 -0.00003 0.00017 0.00001 0.00156 -0.00075 0.00083 -0.00009 0.00005 -0.00023 0.00016 0.00007 -0.00012 0.00000 0.00004 -0.00006 -0.00002 0.00008 -0.00021 0.00017 0.00016 -0.00033 -0.00017 0.00032 -0.00015 -0.00008 0.00001 0.00008 0.00002 0.00042 -0.00044 0.00023 0.00023 0.00000 -0.00002 0.00000 -0.00002 0.00005 0.00016 0.00005 0.00016 0.00004 -0.00001 -0.00003 -0.00016 0.00000 0.00002 0.00000 0.00002 0.00009 0.00012 -0.00006 -0.00004 0.00000 0.00005 -0.00001 0.00004 -0.00003 0.00008 0.00001 -0.00002 -0.00002 -0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00004 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00077 0.01504 -0.00035 -0.00132 -0.00066 0.00004 -0.00023 0.00000 0.00035 -0.00200 -0.00033 -0.00029 -0.00017 -0.00017 0.00011 -0.00020 0.00013 0.00063 0.00040 -0.00055 -0.00147 0.00075 0.00072 0.00105 -0.00053 -0.00047 0.00100 0.00090 0.00148 -0.00260 0.00006 -0.00080 0.00076 -0.00195 0.00036 0.00023 -0.00059 0.00014 0.00069 -0.00083 0.00037 -0.00018 -0.00018 -0.00099 0.00212 -0.00113 0.00109 0.00201 0.00049 0.00001 -0.00041 -0.00090 0.00017 0.00106 0.00108 0.00197 0.00037 0.00031 -0.00077 -0.00175 -0.00159 -0.00107 -0.00274 -0.00221 0.00265 0.00222 0.00143 0.00100 0.00482 0.00488 -0.00259 -0.00253 0.00221 0.00310 0.00005 0.00046 -0.00051 -0.00010 0.00024 0.00018 -0.00016 -0.00023 0.00077 0.01508 -0.00035 -0.00132 -0.00066 0.00004 -0.00023 -0.00001 0.00035 -0.00200 -0.00033 -0.00029 -0.00017 -0.00017 0.00011 -0.00020 0.00013 0.00063 0.00040 -0.00055 -0.00147 0.00075 0.00072 0.00106 -0.00052 -0.00048 0.00100 0.00091 0.00149 -0.00263 0.00005 -0.00082 0.00075 -0.00196 0.00035 0.00023 -0.00058 0.00015 0.00069 -0.00083 0.00037 -0.00019 -0.00019 -0.00099 0.00213 -0.00114 0.00109 0.00200 0.00049 0.00000 -0.00041 -0.00090 0.00018 0.00107 0.00109 0.00198 0.00037 0.00030 -0.00077 -0.00176 -0.00161 -0.00108 -0.00276 -0.00223 0.00267 0.00224 0.00143 0.00099 0.00483 0.00489 -0.00260 -0.00254 0.00221 0.00310 0.00004 0.00046 -0.00051 -0.00010 0.00025 0.00019 -0.00016 -0.00022 2.61614 4.01576 2.63239 2.63566 2.59620 2.55178 2.58261 1.91602 1.94317 2.70533 1.92824 1.92826 2.60200 1.91935 1.92369 2.58079 1.91636 2.68313 2.70320 1.43587 2.09570 2.10660 2.08089 2.05554 2.11900 1.99045 2.17373 2.08267 2.08232 2.02297 2.08509 2.05919 2.13890 2.10050 1.97555 2.09152 2.21612 2.13639 2.10779 2.03900 2.04869 2.14528 2.08922 2.15415 1.97651 2.15252 -3.14107 0.00211 0.00006 -3.14153 3.14009 -0.00150 3.13935 -0.00255 -0.00067 3.14062 3.14035 -0.00065 0.00173 -3.13953 3.14042 -0.00118 -0.00270 3.13889 -1.33593 1.80369 1.33245 -1.81111 0.00332 -3.13884 3.13917 -0.00299 3.13858 -0.00332 -3.14106 0.00243 0.00054 -3.13916 -3.14112 0.00108 -0.00139 3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001560 0.000267 0.007597 0.002149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.168985e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 2 18 8 11 10 11 8 12 13 9 14 15 10 16 17 11 19 9 10 1.384 2.1171 1.3932 1.3954 1.3742 1.3503 1.3668 1.0139 1.0281 1.4327 1.0206 1.0205 1.377 1.0158 1.0179 1.3658 1.014 1.4195 1.4303 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 2 1 1 8 10 8 8 12 9 9 14 10 10 16 11 2 2 4 5 5 8 3 3 6 2 2 3 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 18 8 11 11 11 12 13 13 14 15 15 16 17 17 19 4 9 9 8 10 10 6 9 9 3 7 7 82.301 120.1593 120.6561 119.1846 117.713 121.4398 114.0719 124.4883 119.2762 119.2228 116.0585 119.4637 118.0296 122.5066 120.4619 113.1705 119.8217 127.0078 122.3979 120.7282 116.8739 117.3597 122.9261 119.7141 123.4806 113.1237 123.3957 -DE/DX = 0.0016|-DE/DX = -0.0007|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004 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 18 18 1 1 11 11 1 1 8 8 11 11 10 10 12 12 13 13 14 14 15 15 16 16 17 17 19 19 2 2 4 4 5 5 8 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 2 2 8 8 8 8 11 11 11 11 10 10 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 9 9 9 9 10 10 10 8 11 4 9 4 9 3 7 3 7 6 9 2 7 2 9 2 9 8 10 8 10 3 9 3 9 2 3 5 10 5 10 3 6 3 -180.0323 0.0061 -0.0245 -179.9967 179.9376 -0.0346 179.8612 -0.2074 -0.1007 179.8307 179.9078 -0.0547 0.1434 -179.781 180.0246 -0.0056 0.0032 179.973 -76.6963 103.2158 76.2618 -103.8261 -0.0867 -180.1229 180.0107 -0.0256 179.7007 -0.3678 -179.9717 0.113 0.0603 -179.855 -179.9872 0.0511 -0.0705 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0824 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5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13246 0.85931 0.95578 0.94445 0.92409 1.19115 1.28059 0.21877 0.43718 0.49109 1.15950 0.83065 0.85458 0.76985 0.85144 0.93789 1.17830 0.07132 0.10311 0.39818 1.15961 0.83052 0.87102 0.71751 0.88786 1.11433 0.96832 -0.13277 0.33652 0.34106 1.15911 0.83128 0.82339 0.76216 1.01551 0.94740 1.17762 0.21002 0.19224 0.51188 1.15936 0.83099 0.84149 0.78970 1.02550 1.08950 0.96049 0.34705 0.39477 0.17889 1.15906 0.83131 0.82302 0.73190 0.98270 0.98927 1.18646 0.18300 0.19049 0.53239 1.15955 0.83073 0.86218 0.73728 1.03606 1.00390 0.95002 0.29496 0.15074 0.38876 1.17442 0.81408 0.77391 0.24658 0.89408 0.83485 0.81121 -0.02658 -0.05831 0.17466 1.17411 0.81435 0.73091 0.36344 0.81926 0.87087 0.95561 0.00845 0.03922 0.29925 1.17448 0.81410 0.78033 0.27741 0.86041 0.91075 0.75576 -0.05537 0.12974 0.18291 1.17450 0.81433 0.78399 0.24295 0.91095 0.79073 0.81208 0.10269 0.18459 0.20144 0.50093 0.20593 0.48534 0.16827 0.50757 0.22027 0.50219 0.20769 0.49382 0.18401 0.48874 0.17208 0.44646 0.15601 0.50036 0.24142 3.6151 3.7748 -0.6979 5.2730 -57.9650 -50.7900 -67.1601 -0.6923 -2.1823 -1.9574 0.6734 7.8483 -8.5218 -0.6923 -2.1823 -1.9574 -2.1300 16.0171 -17.3692 11.6964 0.2867 -1.4553 -3.5871 2.5493 -16.2978 -2.1423 -1096.4903 -699.7724 -79.0388 -48.2307 -4.3923 8.1072 -23.8102 9.3709 7.6104 -236.4335 -210.5109 -168.4831 14.0976 -8.4133 11.4382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0824 AuxInfo=1/0/N:9,10,8,11,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,9.2,11.1/rA:19O1NN2NNNNC3C3C3C3HHHHHHHH/rB:s1;;;;;;s2s4;s5s8;s3s6s9;s2s3s7;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.383997 0.000000 3.669819 2.418583 0.000000 2.626978 2.303803 4.179286 0.000000 4.906024 3.760666 3.761896 3.012147 0.000000 5.519623 4.136400 2.350292 4.910565 2.845065 0.000000 2.638297 2.304252 2.391450 4.603183 5.573345 4.740651 0.000000 2.407040 1.393182 2.821130 1.366780 2.499362 3.694498 3.595947 0.000000 3.702026 2.433715 2.463887 2.493750 1.432656 2.427802 4.140716 1.419518 0.000000 4.143260 2.759684 1.374199 3.734783 2.488403 1.377009 3.615057 2.428200 1.430258 0.000000 2.414977 1.395429 1.350324 3.597804 4.211481 3.576572 1.365801 2.405025 2.779589 2.331883 0.000000 3.635495 3.252228 4.854098 1.013917 2.763332 5.153513 5.555448 2.083697 2.763160 4.158061 4.464803 0.000000 2.093381 2.359234 4.614201 1.028095 4.026927 5.709182 4.497060 2.017763 3.356604 4.439029 3.753941 1.807071 0.000000 5.338031 4.277634 4.386907 3.287347 1.020559 3.406936 6.138952 2.997744 2.126981 3.145407 4.798631 2.880265 4.287559 0.000000 5.334302 4.274917 4.389057 3.282480 1.020546 3.412666 6.136869 2.994459 2.126411 3.148472 4.797888 2.875102 4.282641 1.731507 0.000000 6.062395 4.706492 2.530602 5.783641 3.860809 1.015770 4.838126 4.500554 3.347774 2.074590 3.873823 6.104845 6.513512 4.392982 4.398430 0.000000 6.086396 4.714646 3.267238 5.034686 2.445054 1.017915 5.630401 3.991440 2.587223 2.061475 4.387439 5.075055 5.939529 2.909471 2.916167 1.783043 0.000000 2.117067 2.369042 3.267996 4.507577 6.016664 5.581085 1.025416 3.761401 4.606409 4.353053 2.022020 5.510650 4.174650 6.541910 6.540082 5.775667 6.409400 0.000000 3.648407 3.247903 2.635332 5.550414 6.200850 4.908944 1.014027 4.455526 4.786582 3.992295 2.073142 6.475302 5.498101 6.780681 6.780630 4.793138 5.875666 1.807421 0.000000 1.5721948 1.0964746 0.6484717 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3255 LenP2D= 11704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.52D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -559.946371678304 -559.814830828525 0.131540849779 -560.141172853772 -0.326342025247 -560.183144615072 -0.041971761299 -560.206204090946 -0.023059475874 -560.208560548464 -0.002356457518 -560.208827737462 -0.000267188998 -560.208846292764 -0.000018555302 -560.208853499614 -0.000007206850 -560.208819677707 0.000033821907 -560.208819195087 0.000000482620 -560.208819918402 -0.000000723315 -560.208819924719 -0.000000006317 -560.208819942124 -0.000000017405 -560.208819943132 -0.000000001007 -560.208819943188 -0.000000000056 -560.208819943192 -0.000000000005 -560.208819943 17 5.578191845416e+02 -2.570611466217e+03 8.223996726926e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42227026e+00 1.48512164e+00 -2.74586079e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.046389007 0.009247914 0.006566808 0.036317387 -0.011463976 -0.015608899 -0.009105093 -0.001513857 0.002170560 -0.008256804 -0.010200108 -0.004015312 -0.008699721 0.007166515 0.001061301 0.000861798 0.007650244 -0.002479919 -0.021653484 0.016416210 0.003233341 -0.009442328 0.000885741 0.015230067 0.006881481 -0.027287174 -0.001343632 -0.012285691 0.004930315 0.001670682 0.027052094 0.000316617 0.006874762 0.011924273 0.003049231 -0.001080870 -0.006212191 -0.002566056 0.002893444 0.008600927 0.004748846 -0.013420511 0.008026379 0.003066250 0.010794062 -0.006422041 -0.008313336 0.000860218 0.005023465 0.009429204 0.000282072 0.018326678 0.002895230 -0.010608306 0.005451877 -0.008457810 -0.003079870 0.046389007 0.012378633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.263699902262 -560.263705674648 -0.000005772386 -560.263704557728 0.000001116920 -560.263708071286 -0.000003513558 -560.263708357917 -0.000000286631 -560.263708374176 -0.000000016259 -560.263708376793 -0.000000002618 -560.263708376941 -0.000000000147 -560.263708376960 -0.000000000020 -560.263708376967 -0.000000000007 -560.263708377 10 5.577982163044e+02 -2.576960836865e+03 8.257526168919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 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 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 -18.708410 -14.078926 -14.012396 -14.004354 -14.002836 -13.998185 -13.982483 -9.999958 -9.983484 -9.974026 -9.929689 -0.971583 -0.883330 -0.859838 -0.831199 -0.807960 -0.796926 -0.738577 -0.665931 -0.602569 -0.575674 -0.530126 -0.505256 -0.473631 -0.467519 -0.464382 -0.453955 -0.427461 -0.417488 -0.408731 -0.400070 -0.357596 -0.333599 -0.315496 -0.251755 -0.237634 -0.208118 -0.202415 -0.184289 -0.178904 -0.137690 -0.021991 -0.016209 0.040357 0.075096 0.087092 0.088595 0.094194 0.096290 0.124146 0.140885 0.149888 0.152638 0.188881 0.196769 0.209793 0.216598 0.249820 0.257574 0.258228 0.273766 0.276968 0.316914 0.343046 0.348732 0.351757 0.358324 0.376048 0.385359 0.411973 0.419569 0.432859 0.442003 0.452653 0.466737 0.486708 0.496150 0.530602 0.539872 0.557867 0.563524 0.581057 0.582662 0.624388 0.639581 0.669495 0.679432 0.696612 0.741849 0.761424 0.786013 0.795142 0.828745 0.854048 0.880010 0.880698 0.919318 0.926808 0.948156 0.962647 0.975992 1.019256 1.038363 1.042797 1.074996 1.098343 1.171665 1.243114 1.277288 1.362791 1.411368 1.421544 1.541952 1.566014 1.692972 22.321710 22.457603 22.578418 22.706651 31.437760 31.464478 31.484454 31.498978 31.533682 31.573811 41.560009 29.121451 22.044801 22.045949 22.045828 22.046062 22.049452 22.046046 15.957659 15.955609 15.957228 15.956859 2.068327 1.987823 1.875626 2.150079 1.941227 1.981587 2.350874 1.932208 1.725080 1.857339 1.373267 1.596689 1.468444 1.484142 1.265017 1.687174 1.744676 1.931310 1.272858 1.652704 2.354693 1.369545 1.332032 1.793918 1.822965 1.721689 1.816932 1.600168 2.307406 2.206367 2.081296 1.886927 1.427646 1.720553 1.442914 1.991772 2.397953 1.481288 1.423980 1.884854 1.548203 1.393172 2.017161 2.249195 1.641240 2.197310 1.607651 1.248889 1.206244 1.489066 1.505350 1.481340 2.025292 1.448422 1.443479 2.390490 2.643329 2.093487 2.180593 2.236755 2.553382 1.594898 2.295860 2.080782 2.723892 2.242386 2.644213 2.059695 3.074070 1.910851 2.593227 2.131403 2.538432 2.614445 2.609182 2.149617 2.187976 2.472895 2.669909 2.321993 2.796818 2.817785 2.883156 2.850805 2.676806 2.947773 3.273640 2.967774 2.615667 3.166156 2.944494 2.765775 2.758313 2.898881 2.637320 2.596224 2.506799 3.657503 3.727683 3.695179 3.695044 3.902069 3.930511 5.000060 57.408907 57.401115 57.403526 57.389970 80.069495 80.072141 80.073728 80.070801 80.073380 80.070796 105.846278 5.577982163044D+02 PT2873.400S 2018-03-15T03:21:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N N N C C C C H H H H H H H H -0.434863 -0.154805 -0.093977 -0.630611 -0.617740 -0.609612 -0.414170 0.361099 -0.075465 0.169474 -0.018241 0.293143 0.346397 0.272161 0.290116 0.322166 0.339185 0.397527 0.258216 0.00000 -13.99818 -13.98248 -9.99996 -9.98348 -9.97403 -9.92969 -0.97158 -0.88333 -0.85984 -0.83120 -0.80796 -0.79693 -0.73858 -0.66593 -0.60257 -0.57567 -0.53013 -0.50526 -0.47363 -0.46752 -0.46438 -0.45396 -0.42746 -0.41749 -0.40873 -0.40007 -0.35760 -0.33360 -0.31550 -0.25176 -0.23763 -0.20812 -0.20241 -0.18429 -0.17890 -0.13769 -0.02199 -0.01621 0.04036 0.07510 0.08709 0.08860 0.09419 0.09629 0.12415 0.14089 0.14989 0.15264 0.18888 0.19677 0.20979 0.21660 0.24982 0.25757 0.25823 0.27377 0.27697 0.31691 0.34305 0.34873 0.35176 0.35832 0.37605 0.38536 0.41197 0.41957 0.43286 0.44200 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13274 0.85904 0.96904 0.97314 0.90555 1.13258 1.24751 0.29408 0.41812 0.53061 1.15926 0.83093 0.84375 0.68250 0.94608 0.97210 1.12986 0.08858 0.10239 0.38513 1.15958 0.83055 0.87209 0.70574 0.89646 1.11726 0.96737 -0.11197 0.32212 0.32987 1.15903 0.83136 0.81742 0.74246 1.01691 0.95001 1.19285 0.22319 0.18469 0.53722 1.15907 0.83142 0.80869 0.74265 1.01062 1.16657 0.95875 0.31889 0.50872 0.21509 1.15904 0.83136 0.81759 0.74165 0.97559 0.97954 1.20213 0.18568 0.19331 0.54445 1.15904 0.83137 0.82080 0.73054 0.96596 1.00369 1.19153 0.18947 0.19189 0.53146 1.17437 0.81407 0.77564 0.19905 0.88674 0.85405 0.81629 -0.03675 -0.04649 0.17562 1.17412 0.81439 0.73065 0.35747 0.81104 0.87504 0.95388 0.01101 0.00232 0.27306 1.17442 0.81413 0.77599 0.26755 0.84786 0.91276 0.78293 -0.05882 0.11617 0.19619 1.17434 0.81445 0.77911 0.17666 0.88904 0.83418 0.83188 -0.01582 0.17990 0.17333 0.49103 0.19893 0.46651 0.17982 0.49402 0.20412 0.49404 0.20414 0.48983 0.19066 0.48531 0.18439 0.46943 0.17784 0.48917 0.18524 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N N N C C C C H H H H H H H H -0.462395 -0.140580 -0.089065 -0.655145 -0.720470 -0.630343 -0.615746 0.387421 -0.002984 0.170827 0.162946 0.310043 0.353676 0.301858 0.301820 0.319515 0.330308 0.352726 0.325589 0.00000 1.71044314e+00 1.69714612e-01 -5.52643367e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3475 0.4314 -0.1405 4.3711 -53.5026 -52.1672 -66.7251 10.6745 -0.3699 -0.7054 3.9624 5.2978 -9.2602 10.6745 -0.3699 -0.7054 8.7078 -3.9449 -12.5099 14.3688 -31.1741 -2.9448 -1.6034 -3.7530 -3.8735 0.8236 -1006.6830 -668.7363 -72.0831 91.2812 7.6344 27.7809 4.3262 12.5397 12.2917 -249.8034 -207.3737 -168.2088 -2.0622 3.2960 14.8999 0 -560.2637084 6.215E-9 2.475E-4 2.9459146,3.938783,-6.8846976,7.9362005,-0.2749956,-0.5244741 C01 [X(C4H8N6O1)] 1.7104431 0.1697146 -0.0552643 @ 0.000189981 0.000323985 -0.000002429 0.000563305 -0.000180608 -0.000061181 0.000008171 -0.000003262 0.000084099 -0.000094553 -0.000007328 0.000034061 -0.000543017 -0.000293663 0.000085252 0.000031069 -0.000088636 -0.000047452 0.000095267 -0.000213518 -0.000264677 -0.000756564 0.000051692 -0.000065914 0.001120595 0.000260924 -0.000168918 -0.000256615 -0.000051227 0.000141670 0.000162270 0.000199904 0.000131940 0.000141360 -0.000090141 -0.000017167 0.000003302 0.000044478 0.000006476 -0.000136411 0.000057873 0.000039867 -0.000059910 0.000016114 -0.000055804 -0.000067072 0.000034995 -0.000022151 -0.000030044 0.000042611 0.000020594 -0.000484462 -0.000121719 0.000133129 0.000113328 0.000017526 0.000028605 148.0824 AuxInfo=1/0/N:9,10,8,11,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,9.2,11.1/rA:19O1NN2NNNNC3C3C3C3HHHHHHHH/rB:s1;;;;;;s2s4;s5s8;s3s6s9;s2s3s7;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000272045 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H8N6O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0824 0 1 AuxInfo=1/0/N:9,10,8,11,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,9.2,11.1/rA:19O1NN2NNNNC3C3C3C3HHHHHHHH/rB:s1;;;;;;s2s4;s5s8;s3s6s9;s2s3s7;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14858.inp" -scrdir="/scratch/" chk=000272045-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 000272045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 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 (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| 0.001133 0.000255 0.019344 0.005194 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.136550e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.1462980653 126 296 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0824 AuxInfo=1/0/N:9,10,8,11,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,9.2,11.1/rA:19O1NN2NNNNC3C3C3C3HHHHHHHH/rB:s1;;;;;;s2s4;s5s8;s3s6s9;s2s3s7;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.383996 0.000000 3.669819 2.418582 0.000000 2.626977 2.303803 4.179286 0.000000 4.906024 3.760666 3.761896 3.012147 0.000000 5.519623 4.136400 2.350292 4.910565 2.845066 0.000000 2.638297 2.304251 2.391450 4.603182 5.573345 4.740651 0.000000 2.407039 1.393182 2.821129 1.366780 2.499362 3.694498 3.595947 0.000000 3.702026 2.433714 2.463887 2.493750 1.432656 2.427803 4.140716 1.419518 0.000000 4.143260 2.759685 1.374199 3.734783 2.488403 1.377009 3.615057 2.428200 1.430258 0.000000 2.414977 1.395429 1.350324 3.597804 4.211482 3.576573 1.365801 2.405026 2.779589 2.331883 0.000000 3.635496 3.252228 4.854098 1.013918 2.763331 5.153513 5.555449 2.083697 2.763160 4.158061 4.464804 0.000000 2.093381 2.359235 4.614201 1.028096 4.026927 5.709183 4.497060 2.017763 3.356605 4.439030 3.753942 1.807071 0.000000 5.338031 4.277635 4.386906 3.287348 1.020560 3.406936 6.138952 2.997744 2.126981 3.145407 4.798631 2.880265 4.287559 0.000000 5.334302 4.274918 4.389057 3.282481 1.020546 3.412667 6.136869 2.994460 2.126412 3.148472 4.797888 2.875102 4.282641 1.731508 0.000000 6.062395 4.706492 2.530603 5.783641 3.860810 1.015769 4.838126 4.500554 3.347774 2.074590 3.873823 6.104845 6.513513 4.392982 4.398430 0.000000 6.086396 4.714646 3.267238 5.034687 2.445055 1.017915 5.630401 3.991440 2.587224 2.061475 4.387439 5.075055 5.939530 2.909471 2.916167 1.783042 0.000000 2.117066 2.369041 3.267996 4.507576 6.016664 5.581085 1.025416 3.761400 4.606409 4.353053 2.022020 5.510650 4.174650 6.541909 6.540082 5.775668 6.409400 0.000000 3.648407 3.247903 2.635332 5.550413 6.200850 4.908944 1.014027 4.455526 4.786581 3.992295 2.073142 6.475303 5.498102 6.780681 6.780630 4.793138 5.875666 1.807421 0.000000 C4H8N6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0824 AuxInfo=1/0/N:9,10,8,11,5,6,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,9.2,11.1/rA:19O1NN2NNNNC3C3C3C3HHHHHHHH/rB:s1;;;;;;s2s4;s5s8;s3s6s9;s2s3s7;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 1.5721948 1.0964746 0.6484718 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= 3403 NPrTT= 17646 LenC2= 3255 LenP2D= 11704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.52D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -560.007249971069 -560.049585351506 -0.042335380437 -560.058992271130 -0.009406919625 -559.360579952933 0.698412318197 -560.236812767371 -0.876232814438 -560.256515437316 -0.019702669945 -560.263358902347 -0.006843465031 -560.263652251726 -0.000293349380 -560.263755962659 -0.000103710933 -560.263760468585 -0.000004505926 -560.263761477448 -0.000001008863 -560.263728059557 0.000033417891 -560.263727972528 0.000000087029 -560.263728188633 -0.000000216104 -560.263728264748 -0.000000076116 -560.263728273776 -0.000000009027 -560.263728274145 -0.000000000369 -560.263728274198 -0.000000000053 -560.263728274193 0.000000000005 -560.263728274 19 5.577981017254e+02 -2.576960653954e+03 8.257525258893e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33063065. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 4.02D+02 1.47D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 1.55D+02 3.95D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 3.44D-01 7.92D-02. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 1.98D-04 1.50D-03. 44 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 2.69D-08 1.96D-05. 8 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 4.73D-12 2.39D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 8.83D-16 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 282 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.085 -3.641 116.908 -0.023 -0.003 41.143 298.734 -35.952 248.184 -0.085 0.000 59.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT506.800S 2018-03-15T03:23:46.000+01:00 -18.70841 -14.07892 -14.01240 -14.00436 -14.00284 -13.99820 -13.98248 -9.99996 -9.98349 -9.97403 -9.92969 -0.97158 -0.88333 -0.85984 -0.83120 -0.80796 -0.79693 -0.73857 -0.66593 -0.60257 -0.57567 -0.53013 -0.50526 -0.47363 -0.46752 -0.46439 -0.45396 -0.42746 -0.41749 -0.40873 -0.40007 -0.35760 -0.33360 -0.31550 -0.25175 -0.23764 -0.20812 -0.20242 -0.18429 -0.17890 -0.13769 -0.02199 -0.01621 0.04035 0.07509 0.08709 0.08860 0.09419 0.09629 0.12414 0.14088 0.14988 0.15264 0.18888 0.19676 0.20979 0.21660 0.24979 0.25759 0.25826 0.27375 0.27697 0.31691 0.34307 0.34873 0.35173 0.35833 0.37606 0.38535 0.41197 0.41953 0.43285 0.44199 0.45263 0.46673 0.48670 0.49615 0.53061 0.53986 0.55786 0.56352 0.58106 0.58268 0.62438 0.63956 0.66949 0.67943 0.69662 0.74185 0.76141 0.78603 0.79514 0.82875 0.85406 0.88002 0.88070 0.91932 0.92680 0.94815 0.96264 0.97600 1.01929 1.03836 1.04282 1.07500 1.09835 1.17169 1.24313 1.27729 1.36280 1.41140 1.42159 1.54193 1.56601 1.69297 22.32171 22.45760 22.57842 22.70665 31.43776 31.46447 31.48445 31.49897 31.53368 31.57381 41.56001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N N N N C C C C H H H H H H H H -0.462391 -0.140595 -0.089074 -0.655188 -0.720434 -0.630305 -0.615796 0.387485 -0.003089 0.170800 0.163008 0.310049 0.353686 0.301865 0.301832 0.319511 0.330312 0.352730 0.325594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N N N N C C C C -0.462391 -0.140595 -0.089074 0.008547 -0.116737 0.019519 0.062529 0.387485 -0.003089 0.170800 0.163008 0.00000 1.69368388e+00 2.98398815e-01 -5.79866905e-03 1.34085013e+02 -3.64084008e+00 1.16908381e+02 -2.33602958e-02 -2.54900821e-03 4.11434410e+01 -9.1761 -0.0003 0.0004 0.0007 8.8944 11.4546 113.4769 147.4016 190.4761 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 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 113.4637 147.3968 190.4745 246.9344 251.2073 290.4057 297.0180 315.3585 335.2645 346.4997 372.7861 426.1404 456.2367 460.8051 472.4533 490.1002 577.9558 609.3885 612.6197 622.6711 647.3710 652.6454 682.1857 686.8899 720.8627 862.1350 945.2443 1110.7316 1115.4737 1132.8023 1141.5978 1160.4845 1268.8631 1333.5484 1419.1788 1479.7473 1483.5797 1522.0126 1544.8281 1585.8883 1600.5002 1622.7561 1642.7826 3430.7692 3465.7514 3493.0174 3541.7080 3615.1730 3689.8809 3701.9434 3706.3727 5.0804 4.9033 4.5642 1.1630 4.0504 5.3851 2.7377 3.0335 1.3799 3.3242 2.9408 1.1414 1.2574 1.2416 6.6825 8.3915 1.1759 3.3105 1.8214 5.9199 1.4770 4.6828 1.3837 8.5260 7.6111 2.7101 2.0222 1.3122 2.0191 3.7497 3.2082 3.5779 5.8841 4.8365 4.2169 1.7356 1.4363 2.6038 2.1564 2.4920 2.3722 1.3315 5.3127 1.0522 1.0504 1.0425 1.0437 1.1030 1.0951 1.0980 1.1051 0.0385 0.0628 0.0976 0.0418 0.1506 0.2676 0.1423 0.1777 0.0914 0.2351 0.2408 0.1221 0.1542 0.1553 0.8788 1.1876 0.2314 0.7243 0.4027 1.3523 0.3647 1.1752 0.3794 2.3701 2.3302 1.1868 1.0645 0.9538 1.4802 2.8350 2.4634 2.8389 5.5816 5.0675 5.0041 2.2391 1.8625 3.5539 3.0321 3.6927 3.5803 2.0659 8.4475 7.2965 7.4335 7.4943 7.7132 8.4933 8.7849 8.8660 8.9440 6.1551 0.0748 21.9502 6.6575 70.6358 3.6403 15.9047 3.9589 111.2138 20.2215 81.5634 156.8750 0.9103 516.3579 1.7698 4.5838 26.4047 3.6038 0.4212 0.5490 115.4332 21.8584 34.4931 13.3668 59.6992 15.0597 10.8984 4.6685 3.2455 69.2989 0.7090 36.0453 25.5684 36.4772 99.1619 39.8446 25.2474 21.7465 132.1942 500.6227 486.3122 215.3454 318.7904 59.7787 85.8676 0.3920 90.5646 11.0402 69.1292 77.1733 63.9823 8 7 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.26 0.00 0.00 0.26 0.00 0.00 -0.29 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 0.09 -0.05 -0.16 -0.36 0.05 0.16 -0.36 0.00 0.00 0.29 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 -0.39 0.00 0.00 0.28 0.00 0.00 0.05 0.00 0.00 -0.20 0.00 0.00 -0.29 0.00 0.00 0.25 0.00 0.00 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