Gaussian 09 GINC-KIMIK2026 CBGUSER 000167665 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:13,9,12,10,6,7,11,5,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OO1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s2s6;s6;s7;s1s8s10;s3;s9s12;s3;s9;s10;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3701.inp" -scrdir="/scratch/" chk=000167665.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 12 12 13 11 21 8 5 12 14 7 19 20 6 7 8 9 10 11 13 15 11 16 13 17 18 1.3779 0.9728 1.226 1.39 1.3736 1.0121 1.3704 1.0117 1.0126 1.4768 1.3531 1.4911 1.3502 1.458 1.4865 1.4534 1.0849 1.3417 1.0876 1.3414 1.0823 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 12 7 7 19 3 3 6 5 5 8 4 4 5 2 2 6 6 6 13 7 7 11 1 1 8 3 3 13 9 9 12 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 12 14 14 19 20 20 6 7 7 8 9 9 5 10 10 6 11 11 13 15 15 11 16 16 8 10 10 13 17 17 12 18 18 107.6323 123.0106 118.9469 118.0426 120.2272 120.1866 119.5861 115.2907 124.7768 119.9325 120.3814 120.7462 118.8724 123.8277 116.5309 119.6414 123.1826 121.0976 115.7198 120.5674 122.716 116.7166 124.2884 117.0946 118.617 116.9903 122.9731 120.0366 122.123 114.6293 123.2477 118.262 119.468 122.27 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 21 21 12 12 14 14 5 5 14 14 19 19 20 20 3 3 7 7 3 3 6 6 5 5 9 9 5 5 8 8 4 4 5 5 2 2 6 6 6 6 15 15 7 7 16 16 3 3 17 17 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 5 5 5 5 12 12 12 12 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 8 10 6 7 6 7 13 17 13 17 5 10 5 10 8 9 8 9 4 10 4 10 2 11 2 11 13 15 13 15 11 16 11 16 1 10 1 10 12 18 12 18 1 8 1 8 9 18 9 18 0.0017 -179.9854 -0.0285 179.9906 -179.9907 0.0284 0.0157 -179.982 179.9783 -0.0194 0.013 -179.9803 179.9767 -0.0166 -179.9735 0.0182 0.0084 -179.9999 0.0144 -179.9925 -179.9657 0.0274 179.9888 -0.0333 -0.0031 179.9748 0.0042 -179.9918 179.996 0.0001 179.9536 -0.0417 -0.04 179.9646 0.0136 -179.9989 -179.9648 0.0227 -0.0181 179.9925 179.9781 -0.0113 179.9996 0.0129 -0.0051 -179.9918 0.0086 179.9977 -179.9939 -0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4214 LenP2D= 15037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.72D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00912 0.01142 0.01506 0.01730 0.01750 0.01887 0.01933 0.01985 0.01986 0.02002 0.02053 0.02083 0.02083 0.02145 0.02218 0.02376 0.02438 0.02545 0.13171 0.15607 0.16000 0.16000 0.16000 0.16019 0.16248 0.17755 0.21955 0.22474 0.23051 0.24112 0.24372 0.24693 0.25031 0.25341 0.27111 0.29589 0.32630 0.34202 0.35180 0.35284 0.35584 0.35697 0.36297 0.36703 0.42524 0.45504 0.45661 0.45786 0.47605 0.49271 0.51466 0.52691 0.53536 0.54931 0.55476 0.56744 0.77073 RFO step: Lambda=-4.46644586D-06. 1 2 0.00071125 0.00000059 0.00000047 0.00000015 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.62789 1.90668 2.47231 2.68862 2.58639 1.92918 2.67236 1.91442 1.91768 2.78355 2.65167 2.76382 2.64673 2.71462 2.75132 2.69320 2.07089 2.63078 2.07134 2.64287 2.06579 2.06221 1.81565 2.16036 2.06483 2.05800 2.17071 2.07478 2.03770 2.01933 2.14120 2.12265 2.09751 2.08653 2.09915 2.16086 2.06534 2.05699 2.19114 2.07751 2.01453 2.12282 2.04258 2.11778 2.12748 2.08439 2.07131 2.00786 2.12812 2.14720 2.10780 2.03329 2.14210 2.06954 2.12650 2.08715 -0.00002 3.14153 0.00017 -3.14146 -3.14124 0.00032 -0.00004 3.14158 3.14136 -0.00020 0.00107 -3.14054 3.14159 -0.00002 3.14138 -0.00017 -0.00017 3.14146 0.00012 -3.14146 -3.14151 0.00009 3.14140 0.00017 -0.00023 -3.14146 0.00005 -3.14159 -3.14150 0.00004 3.14158 0.00007 -0.00002 -3.14154 0.00019 -3.14136 3.14145 -0.00010 0.00008 -3.14159 -3.14146 0.00005 -3.14152 0.00003 0.00000 3.14155 -0.00009 3.14158 3.14147 -0.00005 -0.00012 0.00041 0.00006 -0.00039 0.00016 0.00007 -0.00022 0.00008 -0.00004 0.00038 -0.00027 -0.00006 -0.00032 0.00018 -0.00007 0.00027 -0.00003 -0.00030 0.00008 -0.00025 0.00004 0.00002 0.00067 0.00005 0.00004 -0.00008 -0.00006 0.00008 -0.00002 -0.00001 0.00015 -0.00014 -0.00006 -0.00003 0.00009 0.00007 -0.00009 0.00003 0.00029 -0.00047 0.00019 0.00000 0.00016 -0.00016 0.00020 -0.00021 0.00000 -0.00033 0.00054 -0.00021 0.00000 0.00002 -0.00003 -0.00001 -0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00018 -0.00002 -0.00020 0.00018 0.00012 0.00002 0.00017 0.00001 0.00001 -0.00013 0.00001 0.00021 -0.00002 -0.00002 -0.00008 0.00001 0.00003 0.00006 0.00003 0.00000 0.00004 0.00003 0.00065 -0.00005 0.00007 -0.00002 0.00005 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00004 0.00003 -0.00007 -0.00002 0.00004 -0.00002 0.00004 0.00005 -0.00009 0.00003 0.00000 -0.00003 0.00000 -0.00007 0.00007 -0.00001 -0.00004 0.00005 -0.00002 -0.00008 0.00009 0.00000 -0.00009 0.00010 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00093 0.00057 0.00037 -0.00141 -0.00003 0.00006 -0.00108 0.00013 -0.00012 0.00145 -0.00070 -0.00064 -0.00066 0.00052 0.00017 0.00075 -0.00020 -0.00089 0.00013 -0.00063 -0.00002 -0.00005 0.00151 0.00030 0.00007 -0.00037 -0.00066 0.00058 0.00008 -0.00006 0.00065 -0.00059 -0.00026 -0.00021 0.00046 0.00033 -0.00051 0.00018 0.00079 -0.00174 0.00095 -0.00010 0.00111 -0.00101 0.00076 -0.00085 0.00009 -0.00109 0.00214 -0.00105 0.00008 0.00034 -0.00042 -0.00002 -0.00016 0.00018 -0.00005 -0.00015 0.00002 -0.00006 0.00013 0.00006 0.00000 0.00002 -0.00012 -0.00009 0.00046 0.00036 0.00017 0.00007 0.00004 -0.00001 0.00012 0.00007 0.00010 0.00020 0.00002 0.00012 0.00070 -0.00036 0.00076 -0.00030 -0.00001 0.00003 -0.00007 -0.00002 0.00000 -0.00005 -0.00010 -0.00014 -0.00070 -0.00060 0.00029 0.00038 0.00003 0.00001 -0.00002 -0.00003 -0.00006 -0.00016 -0.00002 -0.00012 -0.00002 -0.00001 -0.00005 -0.00003 -0.00075 0.00055 0.00017 -0.00123 0.00010 0.00008 -0.00090 0.00014 -0.00011 0.00132 -0.00068 -0.00044 -0.00068 0.00050 0.00009 0.00076 -0.00018 -0.00083 0.00016 -0.00063 0.00001 -0.00002 0.00216 0.00026 0.00014 -0.00039 -0.00061 0.00055 0.00005 -0.00006 0.00063 -0.00057 -0.00022 -0.00017 0.00039 0.00031 -0.00047 0.00016 0.00083 -0.00169 0.00086 -0.00007 0.00111 -0.00104 0.00076 -0.00092 0.00016 -0.00110 0.00210 -0.00100 0.00006 0.00026 -0.00032 -0.00002 -0.00026 0.00028 -0.00004 -0.00014 0.00002 -0.00006 0.00013 0.00005 0.00000 0.00002 -0.00011 -0.00009 0.00045 0.00034 0.00017 0.00006 0.00005 -0.00001 0.00013 0.00007 0.00009 0.00020 0.00001 0.00012 0.00072 -0.00037 0.00078 -0.00031 -0.00001 0.00003 -0.00008 -0.00003 0.00000 -0.00005 -0.00010 -0.00015 -0.00071 -0.00061 0.00031 0.00040 0.00003 0.00001 -0.00002 -0.00004 -0.00007 -0.00017 -0.00002 -0.00012 -0.00002 -0.00001 -0.00005 -0.00003 2.62714 1.90723 2.47247 2.68739 2.58648 1.92926 2.67146 1.91457 1.91757 2.78487 2.65099 2.76338 2.64605 2.71512 2.75141 2.69396 2.07072 2.62995 2.07150 2.64224 2.06580 2.06219 1.81781 2.16062 2.06496 2.05761 2.17010 2.07533 2.03775 2.01927 2.14183 2.12208 2.09729 2.08635 2.09954 2.16116 2.06487 2.05715 2.19197 2.07582 2.01539 2.12276 2.04369 2.11674 2.12825 2.08347 2.07147 2.00677 2.13021 2.14620 2.10786 2.03355 2.14178 2.06951 2.12624 2.08743 -0.00007 3.14139 0.00019 -3.14152 -3.14111 0.00037 -0.00005 -3.14158 3.14125 -0.00029 0.00151 -3.14020 -3.14143 0.00004 3.14144 -0.00018 -0.00004 3.14153 0.00021 -3.14126 -3.14150 0.00021 -3.14107 -0.00021 0.00055 3.14141 0.00004 -3.14156 -3.14158 0.00001 3.14158 0.00002 -0.00012 3.14150 -0.00052 3.14121 -3.14143 0.00030 0.00011 -3.14157 -3.14148 0.00002 -3.14159 -0.00014 -0.00002 3.14142 -0.00011 3.14157 3.14143 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000667 0.000153 0.003170 0.000711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.126215e-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 R20 R21 R22 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 12 12 13 11 21 8 5 12 14 7 19 20 6 7 8 9 10 11 13 15 11 16 13 17 18 1.3906 1.009 1.3083 1.4228 1.3687 1.0209 1.4142 1.0131 1.0148 1.473 1.4032 1.4625 1.4006 1.4365 1.4559 1.4252 1.0959 1.3921 1.0961 1.3985 1.0932 1.0913 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 11 5 5 12 7 7 19 3 3 6 5 5 8 4 4 5 2 2 6 6 6 13 7 7 11 1 1 8 3 3 13 9 9 12 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 12 14 14 19 20 20 6 7 7 8 9 9 5 10 10 6 11 11 13 15 15 11 16 16 8 10 10 13 17 17 12 18 18 104.0292 123.7795 118.3058 117.9147 124.3723 118.876 116.7517 115.6991 122.682 121.619 120.1784 119.5491 120.2725 123.8079 118.3351 117.857 125.5432 119.0328 115.424 121.6289 117.0312 121.3399 121.8959 119.4269 118.6773 115.0422 121.9321 123.0257 120.7678 116.499 122.7333 118.5757 121.8394 119.5849 -DE/DX = 0.0007|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0005|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 21 21 12 12 14 14 5 5 14 14 19 19 20 20 3 3 7 7 3 3 6 6 5 5 9 9 5 5 8 8 4 4 5 5 2 2 6 6 6 6 15 15 7 7 16 16 3 3 17 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 11 11 5 5 5 5 12 12 12 12 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 8 10 6 7 6 7 13 17 13 17 5 10 5 10 8 9 8 9 4 10 4 10 2 11 2 11 13 15 13 15 11 16 11 16 1 10 1 10 12 18 12 18 1 8 1 8 9 18 9 -0.0014 179.9963 0.0097 -179.9923 -179.9796 0.0183 -0.0025 -180.0008 179.9869 -0.0113 0.0611 -179.9396 -180.0001 -0.0009 179.9881 -0.0097 -0.0099 179.9923 0.0068 -179.9925 -179.9954 0.0054 -180.0109 0.0096 -0.0131 180.0073 0.0029 -179.9998 -179.9949 0.0024 179.9994 0.0038 -0.0013 180.0031 0.0109 180.0133 -180.0081 -0.0058 0.0046 -179.9997 -179.9926 0.0031 -179.9959 0.0017 -0.0002 179.9973 -0.005 179.9992 179.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:13,9,12,10,6,7,11,5,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OO1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s2s6;s6;s7;s1s8s10;s3;s9s12;s3;s9;s10;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.750838 0.000000 5.649394 4.813793 0.000000 4.793019 5.498475 2.908842 0.000000 4.261708 3.708467 1.389994 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0.57472 0.09562 -0.15922 0.39013 -0.00983 -0.13001 -0.08622 -0.07679 0.33039 -0.01642 -0.02396 -0.03247 -0.00862 0.03394 0.03698 0.04312 -0.02569 -0.01755 -0.00866 -0.00263 -0.01285 0.00985 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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0.85213 1.28342 1.09640 1.03819 0.39695 0.22912 0.37848 1.15906 0.83118 0.82616 0.71692 0.99657 0.99674 1.14919 0.08933 0.16264 0.45430 1.15895 0.83147 0.80510 0.74682 0.96971 0.95585 1.25461 0.21789 0.19547 0.59243 1.17410 0.81398 0.74407 0.30619 0.81283 0.93198 0.91573 -0.03789 0.03038 0.22215 1.17430 0.81380 0.75361 0.43996 0.93110 0.90511 0.79463 -0.10861 -0.30917 0.22968 1.17418 0.81410 0.75098 0.26774 0.93234 0.83740 0.87221 -0.21483 -0.07968 0.19407 1.17440 0.81382 0.77684 0.32520 0.92054 0.87309 0.75988 0.32909 0.12982 0.19735 1.17439 0.81398 0.75860 0.56678 0.92357 0.98267 0.70761 0.00494 0.18755 0.20175 1.17425 0.81406 0.74345 0.54227 0.90508 0.94280 0.81617 0.10254 0.21462 0.26877 1.17434 0.81393 0.76851 0.29564 0.77711 0.96187 0.83500 0.03720 -0.04790 0.20651 1.17436 0.81415 0.76625 0.42442 0.90780 0.92147 0.78203 0.11476 0.10296 0.21272 1.17425 0.81425 0.74485 0.48811 0.92253 0.92463 0.82009 0.05230 0.01440 0.26497 0.50488 0.19873 0.51441 0.19053 0.51550 0.26181 0.52067 0.23632 0.51596 0.24335 0.50527 0.21820 0.49382 0.18691 0.48050 0.14611 -5.9031 -4.9041 -0.0005 7.6744 -66.7763 -63.8085 -79.7140 0.9249 0.0005 0.0106 3.3233 6.2911 -9.6144 0.9249 0.0005 0.0106 -62.8605 -56.8166 -0.0019 -17.1576 -4.3421 0.0060 5.5058 7.1899 -0.0157 0.0045 -1626.8047 -929.0704 -82.2941 77.8844 -0.0248 -46.7340 0.1284 0.0096 -0.0195 -370.3058 -323.3266 -216.1676 0.0165 0.0259 8.7039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:13,9,12,10,6,7,11,5,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OO1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s2s6;s6;s7;s1s8s10;s3;s9s12;s3;s9;s10;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.682001 0.000000 5.638890 4.915276 0.000000 4.880469 5.661214 2.958391 0.000000 4.218780 3.774683 1.422755 2.485364 0.000000 3.715185 2.464811 2.451838 3.831055 1.472990 0.000000 3.753933 4.250744 2.479767 1.414154 1.403204 2.511156 0.000000 2.401581 1.308289 3.803350 4.357008 2.544539 1.462550 2.944677 0.000000 4.882062 2.932726 2.781415 4.968436 2.483188 1.400590 3.772332 2.483141 0.000000 2.433066 3.668985 3.764266 2.447807 2.432346 2.846723 1.436513 2.503435 4.246874 0.000000 1.390622 2.383315 4.249219 3.738048 2.828371 2.467214 2.472850 1.455935 3.765345 1.392149 0.000000 6.447025 5.156326 1.368658 4.326987 2.462277 2.828847 3.745414 4.291337 2.427720 4.894100 5.097274 0.000000 6.161059 4.357586 2.405732 5.191545 2.875211 2.467053 4.278341 3.802408 1.425179 5.118830 4.933557 1.398548 0.000000 6.230999 5.819713 1.020880 2.627727 2.108050 3.381646 2.679434 4.637508 3.802103 4.099129 4.850856 2.055157 3.315109 0.000000 4.972004 2.569331 3.877110 5.923804 3.462306 2.134877 4.641937 2.651501 1.095870 4.861720 4.089938 3.432358 2.203794 4.897877 0.000000 2.662645 4.528542 4.663557 2.662084 3.426357 3.942638 2.193678 3.480759 5.342918 1.096104 2.145704 5.876356 6.190993 4.832240 5.937812 0.000000 7.509245 6.238970 2.098422 4.906301 3.417382 3.920598 4.578188 5.383131 3.442376 5.832813 6.145662 1.093169 2.191880 2.335586 4.373609 6.759287 0.000000 7.081954 5.033518 3.387030 6.252205 3.966193 3.460492 5.369189 4.686818 2.205210 6.188744 5.917197 2.157274 1.091277 4.204357 2.570865 7.267644 2.528603 0.000000 5.821812 6.334862 2.740117 1.013069 2.786439 4.247587 2.154943 5.029263 5.186630 3.395606 4.609270 4.049584 5.128997 2.086791 6.221490 3.675147 4.420127 6.127127 0.000000 4.933269 6.163456 3.970858 1.014793 3.380866 4.612252 2.101350 4.894575 5.841259 2.613180 4.002265 5.339479 6.166446 3.615963 6.740701 2.388060 5.914347 7.237089 1.726736 0.000000 1.008971 2.039821 5.934457 5.626384 4.556463 3.730456 4.377727 2.277046 4.681070 3.208014 1.905812 6.554632 6.053821 6.647727 4.550648 3.614939 7.642804 6.874851 6.513902 5.794536 0.000000 1.1890790 0.7611616 0.4640870 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4212 LenP2D= 14965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.84D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -606.660921356563 -606.566880756395 0.094040600168 -606.363097169945 0.203783586449 -606.584596788139 -0.221499618193 -606.883718228793 -0.299121440654 -606.897118766174 -0.013400537381 -606.909167504170 -0.012048737996 -606.912441276838 -0.003273772668 -606.912932821541 -0.000491544703 -606.913203008311 -0.000270186770 -606.913232133134 -0.000029124823 -606.913240168805 -0.000008035671 -606.913120473072 0.000119695733 -606.913120359912 0.000000113160 -606.913120386366 -0.000000026454 -606.913120616147 -0.000000229780 -606.913120722811 -0.000000106664 -606.913120726720 -0.000000003909 -606.913120726820 -0.000000000101 -606.913120726822 -0.000000000002 -606.913120726831 -0.000000000009 -606.913120727 21 6.049680693492e+02 -2.934140469741e+03 9.641549738097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32246330e+00 -1.92941464e+00 -1.92137768e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009075854 -0.018753329 -0.000000607 0.031196950 0.085739656 -0.000027008 -0.018156184 -0.003284371 0.000007010 -0.011128351 -0.031060384 0.000004281 0.003417983 0.039869260 -0.000006690 0.033440983 -0.022752901 -0.000020650 0.044062653 0.007196313 0.000005788 -0.021926199 -0.082311253 0.000052709 -0.043820376 0.017415626 0.000011292 -0.018238525 -0.039035996 -0.000005377 -0.013523416 0.040084148 -0.000000060 -0.014229386 -0.042421985 0.000000741 0.023828517 0.043280396 -0.000006700 -0.003948775 -0.005581249 -0.000000202 0.009021438 0.004733027 0.000001454 0.004727867 -0.005405765 -0.000001153 -0.008312738 -0.001483255 -0.000001024 -0.006011777 0.001925050 0.000000803 0.002057769 -0.008831887 -0.000008025 -0.002005635 -0.002867268 -0.000000218 0.000471347 0.023546168 -0.000006363 0.085739656 0.023213685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -606.934562785884 -606.934583985497 -0.000021199613 -606.934569944037 0.000014041460 -606.934583894390 -0.000013950353 -606.934583966016 -0.000000071625 -606.934586154936 -0.000002188920 -606.934446806381 0.000139348555 -606.934446976389 -0.000000170008 -606.934446880402 0.000000095986 -606.934446976778 -0.000000096376 -606.934446996400 -0.000000019622 -606.934446998957 -0.000000002557 -606.934446999113 -0.000000000156 -606.934446999115 -0.000000000001 -606.934446999117 -0.000000000003 -606.934446999 15 6.040933941822e+02 -2.915733115037e+03 9.554558387511e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764019 -18.709970 -14.090711 -14.014428 -9.984544 -9.955610 -9.951255 -9.946413 -9.944532 -9.932235 -9.926651 -9.925052 -9.905128 -0.952179 -0.926162 -0.886208 -0.841597 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1.177612 1.214167 1.237753 1.320239 1.375853 1.447747 1.464367 1.724210 1.786242 22.243784 22.440680 22.535153 22.564349 22.606820 22.664245 22.695226 22.731982 22.777049 31.450121 31.488039 41.557538 41.597684 29.116852 29.118713 22.045226 22.047908 15.956335 15.954611 15.956745 15.954434 15.954620 15.954390 15.955347 15.953009 15.954175 2.488347 1.897524 2.647596 1.858817 1.656451 1.673879 1.696526 1.812111 1.621624 1.703046 1.410372 1.538821 1.613753 1.519726 1.576660 1.464361 1.501085 1.412837 1.158172 1.749666 1.435146 1.608190 1.279191 1.581041 1.223601 2.155193 1.562973 2.259063 1.500015 1.633266 1.697002 2.316653 1.871623 1.637466 1.599638 1.269211 1.902204 1.794274 1.284836 1.628618 1.670179 1.423125 1.212429 1.566814 2.148227 1.384754 1.641930 1.663957 1.973560 1.741996 1.207346 1.343434 1.600532 1.416938 1.282311 2.052192 1.653238 1.290630 2.083483 1.766377 1.348834 1.553067 1.568785 2.164330 1.434720 1.474346 2.475688 2.269389 1.516751 2.057338 1.951910 2.211232 1.590832 2.150791 2.230642 1.601567 2.856528 2.726403 1.882450 2.435921 1.723577 2.309448 1.978555 3.346591 2.825511 1.884900 2.640724 2.941425 2.096078 2.618455 2.343123 2.204951 2.423782 2.654793 2.742088 2.661358 2.822008 2.834121 2.463651 2.881459 2.763452 2.960908 2.832925 2.706572 2.850387 2.873663 2.750498 2.880183 2.808296 2.886395 2.924226 2.787153 2.933865 2.665974 2.816768 3.229718 3.425529 3.536663 5.206385 5.088320 57.413046 57.404595 57.404534 57.405523 57.407787 57.397035 57.398860 57.395968 57.379940 80.071279 80.070524 105.844838 105.842334 6.040933941822D+02 PT616S Sat Sep 9 13:10:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C H H H H H H H H -0.430496 -0.230283 -0.382079 -0.728305 0.086481 0.375597 0.451484 -0.300034 -0.321853 -0.524006 0.177780 -0.220924 -0.220385 0.296389 0.295065 0.222688 0.243007 0.240689 0.276531 0.319263 0.373392 0.00000 -9.95561 -9.95125 -9.94641 -9.94453 -9.93223 -9.92665 -9.92505 -9.90513 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22.24378 22.44068 22.53515 22.56435 22.60682 22.66425 22.69523 22.73198 22.77705 31.45012 31.48804 41.55754 41.59768 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76402 -18.70997 -14.09071 -14.01443 -9.98454 -9.95561 -9.95125 -9.94641 -9.94453 -9.93223 -9.92665 -9.92505 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13231 0.85943 0.94845 0.90242 1.07340 1.08572 1.29294 0.33518 0.28632 0.52203 1.13252 0.85922 0.96556 0.88893 1.24711 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0.24938 0.50271 0.21809 0.49368 0.18614 0.45879 0.16815 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C H H H H H H H H -0.438208 -0.320128 -0.370059 -0.739138 0.084823 0.383872 0.455022 -0.255449 -0.291268 -0.560887 0.188012 -0.220136 -0.208133 0.304541 0.297984 0.231245 0.246777 0.238691 0.279201 0.320180 0.373060 0.00000 -2.87217915e+00 -2.25991432e+00 -6.23311041e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3004 -5.7441 -0.0016 9.2892 -67.1316 -64.4483 -80.3970 -0.8958 -0.0003 0.0065 3.5274 6.2107 -9.7381 -0.8958 -0.0003 0.0065 -80.2828 -67.2063 -0.0120 -22.0206 -11.1620 -0.0014 4.2848 6.3604 -0.0335 -0.0024 -1634.4631 -966.3095 -83.6341 52.2468 -0.0206 -56.3042 0.0604 -0.0052 -0.0449 -384.2547 -325.8856 -227.9312 -0.0113 0.0086 6.7090 0 -606.934447 5.55E-9 2.848E-4 2.6225357,4.6174839,-7.2400196,-0.6659921,-0.0002318,0.0048601 C01 [X(C9H8N2O2)] -2.8721791 -2.2599143 -0.0006233 @ -0.000610702 0.000098872 0.000001683 0.000312293 -0.000042168 0.000013826 0.000598520 0.000114028 -0.000003229 0.000300796 0.000216830 0.000010994 -0.000373931 -0.000760278 0.000003250 -0.000057948 0.000602930 0.000013421 -0.000424498 -0.000087072 -0.000006618 -0.000463391 -0.000180070 -0.000036776 0.000671332 -0.000185261 0.000001274 -0.000110942 0.000666198 -0.000004249 0.000646807 -0.000728654 0.000013172 -0.000008866 0.000293494 -0.000000252 -0.000395864 -0.000319707 -0.000000917 -0.000079605 -0.000045496 0.000004572 -0.000159705 0.000012069 -0.000000581 -0.000012190 -0.000130721 -0.000000745 -0.000047720 0.000011816 0.000000572 0.000029675 0.000058173 -0.000000412 -0.000081468 -0.000008571 -0.000010141 -0.000064729 -0.000012873 0.000002817 0.000332136 0.000426461 -0.000001661 168.10849999999994 AuxInfo=1/0/N:13,9,12,10,6,7,11,5,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OO1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s2s6;s6;s7;s1s8s10;s3;s9s12;s3;s9;s10;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000167665 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:13,9,12,10,6,7,11,5,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OO1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s2s6;s6;s7;s1s8s10;s3;s9s12;s3;s9;s10;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4098.inp" -scrdir="/scratch/" chk=000167665-Freq.chk nprocshared=4 mem=7GB #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 000167665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000882 0.000309 0.006013 0.001490 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.518857e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.2494014586 146 344 146 46 46 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 21 21 21 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 0 168.10849999999994 AuxInfo=1/0/N:13,9,12,10,6,7,11,5,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OO1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s2s6;s6;s7;s1s8s10;s3;s9s12;s3;s9;s10;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.682001 0.000000 5.638890 4.915277 0.000000 4.880469 5.661215 2.958392 0.000000 4.218780 3.774683 1.422755 2.485364 0.000000 3.715185 2.464812 2.451838 3.831056 1.472991 0.000000 3.753933 4.250744 2.479767 1.414154 1.403204 2.511157 0.000000 2.401580 1.308289 3.803351 4.357008 2.544539 1.462550 2.944677 0.000000 4.882062 2.932726 2.781416 4.968437 2.483189 1.400590 3.772333 2.483141 0.000000 2.433066 3.668986 3.764266 2.447808 2.432347 2.846724 1.436513 2.503435 4.246874 0.000000 1.390621 2.383315 4.249220 3.738049 2.828372 2.467214 2.472851 1.455935 3.765345 1.392149 0.000000 6.447025 5.156325 1.368658 4.326987 2.462277 2.828846 3.745414 4.291337 2.427721 4.894100 5.097274 0.000000 6.161058 4.357586 2.405732 5.191546 2.875212 2.467052 4.278342 3.802409 1.425180 5.118830 4.933558 1.398548 0.000000 6.231000 5.819714 1.020880 2.627728 2.108050 3.381647 2.679434 4.637508 3.802104 4.099130 4.850857 2.055157 3.315110 0.000000 4.972003 2.569330 3.877110 5.923804 3.462306 2.134876 4.641938 2.651501 1.095869 4.861720 4.089938 3.432358 2.203794 4.897878 0.000000 2.662645 4.528543 4.663558 2.662084 3.426357 3.942639 2.193678 3.480759 5.342918 1.096105 2.145705 5.876357 6.190994 4.832241 5.937812 0.000000 7.509244 6.238969 2.098421 4.906301 3.417382 3.920597 4.578188 5.383130 3.442376 5.832814 6.145662 1.093168 2.191880 2.335586 4.373608 6.759287 0.000000 7.081954 5.033518 3.387031 6.252206 3.966194 3.460492 5.369190 4.686819 2.205211 6.188745 5.917198 2.157274 1.091277 4.204358 2.570866 7.267645 2.528603 0.000000 5.821811 6.334862 2.740117 1.013068 2.786438 4.247587 2.154942 5.029262 5.186630 3.395606 4.609270 4.049584 5.128997 2.086791 6.221490 3.675147 4.420127 6.127127 0.000000 4.933268 6.163456 3.970858 1.014793 3.380865 4.612252 2.101350 4.894575 5.841259 2.613180 4.002265 5.339479 6.166447 3.615963 6.740701 2.388060 5.914348 7.237089 1.726736 0.000000 1.008971 2.039822 5.934457 5.626384 4.556464 3.730457 4.377727 2.277046 4.681070 3.208013 1.905812 6.554632 6.053821 6.647728 4.550648 3.614939 7.642804 6.874852 6.513902 5.794536 0.000000 C9H8N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:13,9,12,10,6,7,11,5,8,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:21OO1NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s5;s4s5;s2s6;s6;s7;s1s8s10;s3;s9s12;s3;s9;s10;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1890787 0.7611616 0.4640869 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= 4465 NPrTT= 23302 LenC2= 4212 LenP2D= 14965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.84D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -606.664366203997 -606.538768516916 0.125597687081 -606.521655298457 0.017113218459 -606.301966775982 0.219688522475 -606.910856305904 -0.608889529922 -606.876000723492 0.034855582412 -606.722369643315 0.153631080177 -606.722358075098 0.000011568217 -606.813101675292 -0.090743600194 -606.863558927074 -0.050457251782 -606.872505054850 -0.008946127776 -606.855329404856 0.017175649995 -606.923958968667 -0.068629563811 -606.917261345716 0.006697622952 -606.926145898005 -0.008884552289 -606.934263882539 -0.008117984534 -606.934374750939 -0.000110868400 -606.934386053856 -0.000011302917 -606.934389675405 -0.000003621549 -606.934390024412 -0.000000349007 -606.934390069920 -0.000000045508 -606.934390075178 -0.000000005258 -606.934390076100 -0.000000000922 -606.934390076617 -0.000000000517 -606.934390076628 -0.000000000012 -606.934390076624 0.000000000004 -606.934390076636 -0.000000000012 -606.934390077 27 6.040938128808e+02 -2.915733797476e+03 9.554561930603e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 2.20D+03 3.70D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 6.11D+02 4.75D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 1.63D+00 1.44D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 1.24D-03 4.07D-03. 53 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 1.44D-07 5.05D-05. 11 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 1.36D-11 5.18D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 3.79D-15 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.464 1.663 155.060 -0.004 0.007 46.921 594.614 -95.325 444.538 -0.020 0.020 68.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT871.200S Sat Sep 9 13:14:42 2017 -18.76402 -18.70997 -14.09070 -14.01442 -9.98453 -9.95560 -9.95124 -9.94641 -9.94452 -9.93223 -9.92664 -9.92505 -9.90512 -0.95218 -0.92615 -0.88621 -0.84159 -0.76543 -0.74656 -0.69812 -0.64936 -0.61302 -0.58880 -0.57439 -0.51661 -0.50690 -0.49049 -0.46692 -0.45265 -0.44311 -0.42080 -0.40275 -0.39382 -0.37904 -0.35472 -0.35400 -0.34883 -0.31686 -0.31494 -0.29319 -0.28352 -0.26734 -0.23699 -0.19888 -0.18568 -0.13490 -0.10657 -0.04802 -0.01013 0.01437 0.03756 0.06252 0.07850 0.09450 0.10542 0.10841 0.12840 0.13919 0.15317 0.17206 0.18011 0.19004 0.19643 0.20797 0.21938 0.23491 0.24531 0.24566 0.26955 0.27916 0.28398 0.28996 0.30947 0.31068 0.33215 0.33808 0.34677 0.34982 0.35335 0.36341 0.37786 0.39218 0.40440 0.41045 0.42470 0.42686 0.43863 0.44281 0.44944 0.47100 0.48254 0.52306 0.52862 0.54051 0.55016 0.55749 0.58254 0.59851 0.62154 0.62492 0.65522 0.67859 0.71094 0.71626 0.72813 0.74978 0.79374 0.81604 0.84209 0.84699 0.85999 0.88681 0.90319 0.92805 0.94309 0.97062 0.99561 1.00175 1.01572 1.06199 1.07075 1.10108 1.11735 1.13702 1.17765 1.21423 1.23776 1.32025 1.37586 1.44775 1.46437 1.72417 1.78626 22.24379 22.44069 22.53516 22.56436 22.60683 22.66425 22.69524 22.73199 22.77706 31.45014 31.48805 41.55754 41.59768 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 O O N N C C C C C C C C C H H H H H H H H -0.438201 -0.320105 -0.370020 -0.739067 0.085100 0.383736 0.454948 -0.255639 -0.291285 -0.560788 0.187954 -0.220147 -0.208095 0.304520 0.298007 0.231243 0.246773 0.238673 0.279175 0.320163 0.373055 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.065146 -0.320105 -0.065499 -0.139729 0.085100 0.383736 0.454948 -0.255639 0.006722 -0.329546 0.187954 0.026626 0.030578 0.00000 -3.03875573e+00 2.03048073e+00 6.25272195e-04 1.92463922e+02 1.66289979e+00 1.55059768e+02 -3.65638803e-03 6.68619296e-03 4.69206524e+01 -389.0069 -10.7982 -0.0008 -0.0007 -0.0006 3.0892 10.8290 103.8236 127.0821 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 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 -389.0064 103.8208 127.0807 168.3679 248.9208 252.4472 260.6037 283.4119 320.5840 359.4611 372.8258 398.3417 461.3004 505.2368 507.9712 560.6103 607.9785 616.1083 644.7373 666.0219 679.4373 701.5899 751.6722 796.5003 823.3889 857.2704 921.6062 965.0284 989.3405 1009.1396 1039.1409 1088.9716 1130.9389 1158.8919 1194.6404 1216.3963 1272.1216 1297.6908 1345.0792 1370.8277 1427.3180 1434.0360 1470.3861 1489.8474 1532.8375 1563.8542 1597.9410 1655.1069 1683.0965 3140.5290 3147.3624 3171.1322 3197.8656 3271.8929 3553.0809 3589.1889 3720.9011 1.0585 7.9920 4.1803 5.3121 1.2241 4.8045 3.7462 4.7958 5.1067 3.6990 4.2356 8.6785 8.3185 4.2459 6.4712 2.3318 4.2295 1.7032 5.5698 2.7363 1.4721 6.9582 1.5296 2.4350 4.9622 1.6828 1.3159 4.0993 1.4217 2.0212 2.3699 2.5109 2.6023 1.6098 1.9297 1.5980 2.0338 1.6018 3.7781 2.5875 4.4701 2.3910 4.6151 3.3694 3.9818 3.7058 5.4276 1.1911 5.5991 1.0912 1.0913 1.0901 1.0991 1.0625 1.0763 1.0460 1.1027 0.0944 0.0508 0.0398 0.0887 0.0447 0.1804 0.1499 0.2270 0.3092 0.2816 0.3469 0.8113 1.0429 0.6386 0.9838 0.4318 0.9211 0.3809 1.3641 0.7151 0.4004 2.0180 0.5092 0.9102 1.9821 0.7287 0.6585 2.2493 0.8199 1.2128 1.5078 1.7543 1.9611 1.2738 1.6226 1.3931 1.9392 1.5893 4.0274 2.8648 5.3654 2.8970 5.8789 4.4064 5.5122 5.3397 8.1655 1.9225 9.3451 6.3412 6.3694 6.4584 6.6221 6.7015 8.0057 7.9389 8.9947 65.7196 1.2741 13.1384 4.5506 164.7269 0.6897 36.4467 31.0792 2.4664 40.9230 7.2507 14.6857 6.8353 4.4975 2.3707 48.8538 4.6970 70.6906 9.2361 53.2826 87.5898 3.5770 58.5140 4.1105 19.0422 33.0377 1.2837 10.1849 2.5708 100.4756 15.5048 12.8205 38.8483 0.4556 107.6217 139.4357 25.2490 107.4360 246.9843 16.6494 524.9072 70.1898 77.2212 34.8957 112.6015 23.9552 50.9140 126.1599 101.1677 13.5124 0.1223 3.4557 6.1644 39.4566 39.3522 60.4978 13.6799 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.94 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.00 -0.41 0.00 0.00 -0.07 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.12 0.00 0.00 0.15 0.00 0.00 0.26 0.00 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 0.30 0.00 0.00 0.21 0.00 0.00 0.45 0.00 0.00 -0.22 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.12 0.00 0.00 0.03 0.00 0.00 0.28 0.00 0.00 -0.22 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.21 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.15 0.00 0.00 -0.18 0.00 0.00 0.54 0.00 0.00 -0.36 0.00 0.00 -0.13 0.00 0.00 0.32 0.00 0.00 -0.33 0.00 0.00 0.18 0.00 0.00 -0.22 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 0.21 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 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