Gaussian 09 GINC-KIMIK2072 CBGUSER 000295565 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:11,12,7,8,6,9,10,5,13,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NC3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s6;;s7s10;s8s10;s2s3s10;s6;s6;s4;s7;s8;s9;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11546.inp" -scrdir="/scratch/" chk=000295565.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 000295565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 9 23 13 24 13 5 6 16 7 8 9 14 15 11 17 12 18 19 20 11 12 13 21 22 1.4285 0.9838 1.3863 0.9931 1.2127 1.3918 1.475 1.0151 1.4183 1.4231 1.541 1.1184 1.1138 1.3866 1.0896 1.3853 1.086 1.1085 1.1037 1.409 1.4092 1.4622 1.0957 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 13 5 5 6 4 4 7 4 4 4 9 9 14 5 5 11 5 5 12 1 1 1 6 6 19 11 11 12 7 7 10 8 8 10 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 24 6 16 16 7 8 8 9 14 15 14 15 15 11 17 17 12 18 18 6 19 20 19 20 20 12 13 13 10 21 21 10 22 22 3 10 10 110.6277 111.8111 123.2463 118.7529 115.9512 122.1499 118.1106 119.7155 113.0722 110.1348 108.204 108.9201 110.2136 106.0611 119.7094 120.3831 119.8963 119.7034 120.3873 119.9057 110.6857 102.6342 109.8487 111.1649 112.6666 109.3777 119.6381 118.6661 121.6957 120.6407 120.2876 119.0713 120.5872 120.3877 119.0249 118.2521 111.9094 129.8384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 23 23 23 24 24 6 6 16 16 5 5 5 16 16 16 4 4 8 8 4 4 7 7 4 4 4 14 14 14 15 15 15 5 5 17 17 5 5 18 18 12 12 13 13 11 11 13 13 11 11 12 12 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 6 19 20 3 10 7 8 7 8 9 14 15 9 14 15 11 17 11 17 12 18 12 18 1 19 20 1 19 20 1 19 20 10 21 10 21 10 22 10 22 7 21 7 21 8 22 8 22 2 3 2 3 69.1544 -172.1506 -55.8923 0.1479 -179.9229 9.0473 -172.7411 172.0898 -9.6986 82.6376 -39.473 -154.9893 -80.841 157.0485 41.5321 177.3667 -1.4201 -0.817 -179.6038 -177.5789 1.7338 0.6777 179.9904 -89.2875 157.328 34.1483 33.5006 -79.8839 156.9364 149.4683 36.0838 -87.0959 0.7041 -179.5059 179.4969 -0.7131 -0.4238 179.7319 -179.7398 0.4159 -0.4463 179.7613 179.6808 -0.1117 0.3043 -179.8494 -179.8267 0.0196 179.9057 -0.1756 0.0354 179.9542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4631 LenP2D= 16028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.60D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00366 0.00528 0.01253 0.01269 0.01729 0.01800 0.01870 0.01873 0.01975 0.02015 0.02059 0.02095 0.02154 0.02168 0.02411 0.04610 0.04928 0.05475 0.05879 0.06003 0.09661 0.11825 0.12739 0.14003 0.15185 0.15889 0.15998 0.16004 0.16008 0.16189 0.16497 0.21546 0.22055 0.22928 0.23051 0.23823 0.24093 0.24699 0.25107 0.25249 0.28707 0.30001 0.31935 0.32567 0.32899 0.33260 0.34170 0.34223 0.35075 0.35210 0.36672 0.37444 0.39826 0.41508 0.42509 0.43506 0.43837 0.45277 0.46138 0.47856 0.48486 0.48963 0.49186 0.50874 0.90480 RFO step: Lambda=-1.85401514D-07. 1 2 3 0.00164897 0.00000150 0.00000000 0.00000114 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.76824 1.87368 2.67052 1.87882 2.37840 2.63940 2.77815 1.92827 2.70436 2.70535 2.92067 2.08787 2.09368 2.65145 2.06637 2.64592 2.07405 2.08581 2.10057 2.68481 2.68836 2.78555 2.06990 2.06663 1.90359 1.88362 2.20025 2.03212 2.04304 2.13886 2.07515 2.06918 1.98404 1.90773 1.89572 1.90762 1.89712 1.86807 2.09451 2.10254 2.08597 2.10936 2.08251 2.09130 1.96588 1.83155 1.93903 1.91307 1.91612 1.89532 2.07261 2.07367 2.13691 2.11707 2.10026 2.06579 2.10355 2.10161 2.07800 2.10761 1.96765 2.20792 1.07394 -3.12907 -1.08401 0.00068 -3.14006 -0.15248 2.98819 3.12744 -0.01508 1.66711 -0.46934 -2.50187 -1.61358 2.53316 0.50063 3.12786 -0.03311 -0.01281 3.10940 -3.13658 -0.00164 0.00413 3.13906 -1.13238 3.11872 1.03824 1.00413 -1.02795 -3.10844 3.03738 1.00529 -1.07519 0.01173 3.14100 -3.11067 0.01860 0.00586 3.13986 -3.12904 0.00496 -0.00169 -3.13119 3.13760 0.00810 -0.00715 -3.14125 3.13684 0.00273 -3.14005 0.00245 -0.00085 -3.14153 0.00011 -0.00002 -0.00001 0.00000 0.00016 -0.00001 -0.00011 0.00000 -0.00001 0.00000 -0.00004 -0.00004 0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00012 0.00000 0.00000 0.00004 -0.00005 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00006 0.00001 0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00008 0.00003 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00021 0.00004 -0.00005 0.00003 0.00007 -0.00006 -0.00016 -0.00003 -0.00014 0.00000 -0.00015 -0.00019 0.00025 0.00002 -0.00007 0.00004 0.00001 0.00007 -0.00004 0.00005 -0.00009 -0.00018 -0.00004 -0.00003 0.00002 -0.00029 0.00047 -0.00023 -0.00025 0.00004 -0.00004 0.00000 -0.00031 -0.00031 0.00016 -0.00004 0.00028 0.00025 -0.00004 0.00003 -0.00001 0.00008 -0.00005 -0.00003 -0.00058 0.00008 0.00012 0.00028 0.00015 -0.00004 0.00002 0.00006 -0.00008 0.00003 -0.00004 0.00000 -0.00009 0.00001 0.00009 -0.00019 0.00009 0.00010 0.00076 0.00084 0.00089 0.00008 0.00000 -0.00176 -0.00169 -0.00178 -0.00171 0.00189 0.00238 0.00216 0.00191 0.00240 0.00219 -0.00006 -0.00101 -0.00014 -0.00108 0.00002 -0.00028 0.00009 -0.00021 0.00131 0.00138 0.00117 0.00067 0.00074 0.00053 0.00111 0.00118 0.00096 -0.00001 -0.00006 0.00093 0.00089 0.00011 -0.00014 0.00041 0.00016 0.00021 0.00025 0.00001 0.00005 -0.00025 0.00000 -0.00005 0.00020 0.00018 0.00009 -0.00003 -0.00012 0.00014 -0.00005 0.00006 0.00000 0.00015 0.00004 -0.00011 0.00007 0.00009 -0.00001 -0.00001 0.00005 -0.00008 -0.00007 0.00004 -0.00002 -0.00002 -0.00007 0.00000 0.00000 0.00009 -0.00016 0.00003 0.00002 -0.00003 -0.00007 -0.00013 0.00016 0.00008 -0.00009 0.00003 0.00006 -0.00015 0.00000 0.00010 -0.00012 0.00025 -0.00007 0.00003 -0.00016 0.00013 -0.00012 0.00006 0.00006 -0.00012 -0.00002 0.00000 -0.00006 0.00021 -0.00003 -0.00001 0.00007 -0.00006 -0.00004 0.00009 -0.00005 0.00008 -0.00005 -0.00003 -0.00007 0.00009 -0.00002 0.00018 0.00003 -0.00001 -0.00009 -0.00006 0.00065 0.00016 -0.00028 -0.00077 0.00006 0.00032 0.00035 0.00100 0.00126 0.00129 -0.00055 -0.00053 -0.00006 -0.00004 0.00045 0.00054 -0.00001 0.00007 -0.00029 -0.00016 -0.00021 -0.00048 -0.00035 -0.00040 -0.00049 -0.00036 -0.00042 -0.00003 0.00021 -0.00004 0.00019 0.00017 0.00011 0.00009 0.00003 0.00018 -0.00005 0.00016 -0.00007 -0.00026 -0.00020 -0.00023 -0.00017 0.00012 0.00016 0.00010 0.00013 0.00035 -0.00002 0.00001 0.00003 0.00022 -0.00002 -0.00027 0.00004 -0.00005 -0.00001 -0.00017 -0.00015 0.00016 -0.00005 -0.00003 0.00002 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00035 -0.00001 -0.00001 -0.00001 -0.00035 0.00035 -0.00007 -0.00016 -0.00005 -0.00001 0.00006 -0.00046 -0.00030 0.00026 -0.00016 0.00053 0.00018 -0.00001 -0.00013 0.00013 -0.00004 0.00001 0.00003 -0.00069 0.00006 0.00012 0.00022 0.00036 -0.00007 0.00001 0.00014 -0.00015 -0.00001 0.00006 -0.00004 -0.00001 -0.00005 0.00005 -0.00026 0.00018 0.00008 0.00093 0.00087 0.00088 -0.00001 -0.00006 -0.00112 -0.00153 -0.00207 -0.00248 0.00195 0.00270 0.00251 0.00292 0.00367 0.00348 -0.00061 -0.00154 -0.00020 -0.00113 0.00047 0.00025 0.00008 -0.00014 0.00102 0.00123 0.00096 0.00019 0.00040 0.00013 0.00062 0.00082 0.00055 -0.00004 0.00016 0.00089 0.00108 0.00028 -0.00003 0.00050 0.00019 0.00039 0.00020 0.00017 -0.00002 -0.00051 -0.00020 -0.00028 0.00003 0.00030 0.00024 0.00007 0.00002 2.76860 1.87367 2.67053 1.87885 2.37862 2.63938 2.77788 1.92831 2.70432 2.70534 2.92050 2.08772 2.09385 2.65140 2.06634 2.64594 2.07405 2.08581 2.10053 2.68486 2.68835 2.78520 2.06989 2.06661 1.90357 1.88327 2.20059 2.03205 2.04287 2.13881 2.07513 2.06924 1.98358 1.90743 1.89598 1.90746 1.89765 1.86824 2.09450 2.10241 2.08610 2.10932 2.08252 2.09133 1.96518 1.83161 1.93915 1.91329 1.91648 1.89525 2.07262 2.07380 2.13676 2.11706 2.10031 2.06575 2.10354 2.10157 2.07805 2.10735 1.96783 2.20800 1.07488 -3.12820 -1.08313 0.00067 -3.14012 -0.15360 2.98666 3.12537 -0.01756 1.66906 -0.46664 -2.49935 -1.61066 2.53683 0.50411 3.12725 -0.03465 -0.01301 3.10828 -3.13611 -0.00139 0.00420 3.13892 -1.13135 3.11995 1.03920 1.00433 -1.02756 -3.10831 3.03800 1.00611 -1.07464 0.01170 3.14116 -3.10978 0.01968 0.00614 3.13983 -3.12854 0.00515 -0.00130 -3.13100 3.13777 0.00807 -0.00766 -3.14145 3.13656 0.00276 -3.13976 0.00270 -0.00078 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000030 0.006270 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.924920e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 9 23 13 24 13 5 6 16 7 8 9 14 15 11 17 12 18 19 20 11 12 13 21 22 1.4649 0.9915 1.4132 0.9942 1.2586 1.3967 1.4701 1.0204 1.4311 1.4316 1.5456 1.1049 1.1079 1.4031 1.0935 1.4002 1.0975 1.1038 1.1116 1.4207 1.4226 1.474 1.0953 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 13 5 5 6 4 4 7 4 4 4 9 9 14 5 5 11 5 5 12 1 1 1 6 6 19 11 11 12 7 7 10 8 8 10 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 24 6 16 16 7 8 8 9 14 15 14 15 15 11 17 17 12 18 18 6 19 20 19 20 20 12 13 13 10 21 21 10 22 22 3 10 10 109.0676 107.9235 126.0648 116.432 117.0575 122.5477 118.8971 118.5552 113.677 109.3048 108.6167 109.2987 108.6968 107.0323 120.0067 120.4666 119.5174 120.8576 119.3189 119.8224 112.6365 104.9401 111.0983 109.6109 109.7854 108.594 118.7517 118.8125 122.4357 121.2993 120.3358 118.3612 120.5246 120.4136 119.0604 120.7574 112.7379 126.5047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 23 23 23 24 24 6 6 16 16 5 5 5 16 16 16 4 4 8 8 4 4 7 7 4 4 4 14 14 14 15 15 15 5 5 17 17 5 5 18 18 12 12 13 13 11 11 13 13 11 11 12 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 9 9 9 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 6 19 20 3 10 7 8 7 8 9 14 15 9 14 15 11 17 11 17 12 18 12 18 1 19 20 1 19 20 1 19 20 10 21 10 21 10 22 10 22 7 21 7 21 8 22 8 22 2 3 2 61.5325 -179.2823 -62.1092 0.0388 -179.9123 -8.7364 171.2107 179.1891 -0.8639 95.5184 -26.8912 -143.3463 -92.4511 145.1393 28.6842 179.213 -1.8971 -0.7342 178.1556 -179.7127 -0.0941 0.2365 179.8551 -64.8803 178.6896 59.4868 57.5326 -58.8974 -178.1003 174.0292 57.5991 -61.6037 0.6722 179.9662 -178.2282 1.0658 0.3359 179.901 -179.2808 0.2843 -0.0967 -179.4042 179.7714 0.4639 -0.4095 -179.9804 179.7275 0.1565 -179.9118 0.1405 -0.0488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 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AuxInfo=1/0/N:11,12,7,8,6,9,10,5,13,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NC3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s6;;s7s10;s8s10;s2s3s10;s6;s6;s4;s7;s8;s9;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.774514 0.000000 7.148073 2.323859 0.000000 3.063307 6.426789 6.538959 0.000000 3.463950 5.073172 5.159482 1.396710 0.000000 2.505482 7.590256 7.346977 1.470136 2.555331 0.000000 3.295428 4.865458 4.319277 2.479827 1.431088 3.037640 0.000000 4.716028 4.185327 4.890787 2.435738 1.431611 3.827947 2.460927 0.000000 1.464892 8.345459 7.957308 2.524866 3.474392 1.545552 3.738902 4.736738 0.000000 5.481752 2.404203 2.442168 4.253112 2.857014 5.276440 2.461375 2.451058 6.023040 0.000000 4.447151 3.716218 2.916827 3.747245 2.454592 4.436849 1.403089 2.817456 5.088534 1.420740 0.000000 5.575126 2.785182 3.716107 3.722688 2.462963 5.011114 2.834369 1.400161 5.856778 1.422617 2.446786 0.000000 6.746397 1.413180 1.258594 5.726863 4.330479 6.715558 3.792402 3.815160 7.414294 1.474048 2.491974 2.538922 0.000000 2.743155 7.434976 6.920026 2.110913 2.706489 1.104853 2.712812 4.075902 2.176726 5.069744 4.048204 5.063070 6.431555 0.000000 3.438853 8.375070 8.261911 2.104461 3.358700 1.107930 4.009732 4.458057 2.171191 6.130646 5.382517 5.725781 7.579455 1.779133 0.000000 3.805140 6.743326 7.165380 1.020396 2.064175 2.137117 3.370946 2.565365 3.076867 4.775786 4.518376 3.961124 6.233224 2.959055 2.342865 0.000000 2.700923 5.833533 4.970628 2.747232 2.197860 2.736733 1.093477 3.459282 3.234007 3.445338 2.162443 3.927500 4.653935 2.169737 3.753044 3.753649 0.000000 5.245503 4.824054 5.850633 2.657319 2.189269 4.119693 3.455520 1.097542 5.038747 3.444286 3.914974 2.166455 4.702401 4.579287 4.538415 2.340892 4.369864 0.000000 2.048879 9.270227 8.712217 3.460468 4.417908 2.179943 4.513759 5.740023 1.103766 6.903898 5.851533 6.836864 8.264636 2.500391 2.484200 4.004946 3.813116 6.060986 0.000000 2.133964 8.726380 8.575578 2.790672 3.883223 2.188014 4.435731 4.935242 1.111574 6.512829 5.754711 6.144526 7.925152 3.097059 2.517134 2.995989 4.124681 5.025186 1.798979 0.000000 4.822509 4.060628 2.585403 4.646509 3.451414 5.109027 2.172759 3.912615 5.631472 2.167201 1.095344 3.432394 2.671657 4.556983 6.083002 5.494086 2.495125 5.010135 6.266473 6.402733 0.000000 6.574101 2.418830 4.017620 4.603405 3.455960 5.966905 3.927927 2.169510 6.819777 2.175135 3.435341 1.093611 2.759515 6.085160 6.604444 4.662604 5.020983 2.499632 7.828652 7.008480 4.329611 0.000000 0.991511 6.975667 6.513733 2.746005 2.897299 2.705642 2.835509 3.992522 2.019403 4.765125 3.886822 4.790606 6.026277 3.046355 3.718510 3.445674 2.550193 4.537277 2.883218 2.415754 4.379007 5.747291 0.000000 8.587575 0.994230 2.366688 7.381485 6.012671 8.503643 5.688852 5.173800 9.231029 3.248724 4.442216 3.774059 1.962232 8.293213 9.308137 7.726984 6.598681 5.815687 10.132431 9.642735 4.591474 3.385751 7.799934 0.000000 2.0319201 0.3463768 0.3113910 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4610 LenP2D= 15866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.88D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.930982218642 -628.931943994159 -0.000961775517 -629.112583795773 -0.180639801614 -629.064909658634 0.047674137139 -629.184430385071 -0.119520726437 -629.193091292434 -0.008660907363 -629.193328314904 -0.000237022470 -629.193530223413 -0.000201908510 -629.193539280960 -0.000009057547 -629.193649159478 -0.000109878518 -629.193649079380 0.000000080098 -629.193649406862 -0.000000327483 -629.193649518572 -0.000000111709 -629.193649539692 -0.000000021120 -629.193649542496 -0.000000002804 -629.193649542575 -0.000000000078 -629.193649542597 -0.000000000023 -629.193649542593 0.000000000005 -629.193649543 18 6.267765101479e+02 -2.992560919408e+03 9.758241308533e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32251972e+00 -1.19378444e+00 -1.12274551e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008508781 0.013141406 0.023842197 -0.009405192 -0.028667612 -0.011575378 -0.016936595 0.061312512 0.036364294 0.005441256 0.012934769 0.005589562 0.010049652 -0.008899481 -0.009998427 0.003758409 -0.002276139 -0.012922936 0.007805923 0.004151532 -0.000344873 0.001546313 0.002683028 0.000612556 0.012517258 0.006209157 -0.005244984 -0.004049615 0.005138645 0.003443697 -0.007041682 0.006736810 0.005611816 -0.008550447 -0.010004994 -0.001309896 0.010944126 -0.039007607 -0.023076419 0.004250720 -0.008675684 0.000018515 -0.002870172 -0.001592872 0.002681623 -0.002051885 -0.004153058 -0.002869438 0.000421347 0.002395531 0.000518032 0.003312502 -0.005011360 -0.003903446 -0.000806983 -0.004047062 -0.005067864 0.002361593 -0.005601712 -0.006398566 -0.000817695 -0.000607489 0.000121609 0.000584870 0.001431178 0.000572130 -0.005149792 -0.001843221 0.002197920 0.003194870 0.004253723 0.001138277 0.061312512 0.012443795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.204970611916 -629.204994641958 -0.000024030041 -629.204993849077 0.000000792881 -629.204994861056 -0.000001011979 -629.204994876286 -0.000000015230 -629.204994883814 -0.000000007528 -629.204994884354 -0.000000000540 -629.204994884425 -0.000000000071 -629.204994884450 -0.000000000025 -629.204994884 9 6.262223395628e+02 -2.971593261628e+03 9.657123197697e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795801 -18.767163 -18.748769 -14.037367 -10.022290 -9.968471 -9.957894 -9.954034 -9.915987 -9.915561 -9.914529 -9.913436 -9.909449 -0.998570 -0.936162 -0.917489 -0.875384 -0.780684 -0.713073 -0.686920 -0.671241 -0.602802 -0.587258 -0.549702 -0.535699 -0.497897 -0.466861 -0.463343 -0.457955 -0.416352 -0.408720 -0.398875 -0.390013 -0.384351 -0.382514 -0.369564 -0.361924 -0.349417 -0.340398 -0.325998 -0.305183 -0.289508 -0.276828 -0.259970 -0.236586 -0.230275 -0.220340 -0.186678 -0.073077 -0.045189 0.015062 0.033996 0.048931 0.050632 0.086218 0.093290 0.096478 0.112779 0.116049 0.121655 0.140322 0.145792 0.156854 0.159705 0.165375 0.183207 0.192227 0.204379 0.206986 0.215617 0.244151 0.256981 0.264541 0.284204 0.291406 0.294084 0.304055 0.310785 0.317857 0.329477 0.331434 0.341890 0.361492 0.367872 0.372999 0.379300 0.390402 0.400645 0.404473 0.423945 0.430481 0.436260 0.439641 0.453229 0.470070 0.498533 0.513290 0.535141 0.566566 0.602447 0.610730 0.621812 0.630985 0.651311 0.664576 0.668110 0.700616 0.710859 0.749432 0.796124 0.804324 0.809375 0.829659 0.837745 0.852303 0.865964 0.886351 0.909379 0.924272 0.944939 0.966563 0.996016 1.006903 1.038748 1.055242 1.061327 1.089468 1.094760 1.106137 1.139059 1.220970 1.238111 1.302451 1.363960 1.473413 1.509167 1.588039 1.612598 1.734714 22.258640 22.462206 22.482018 22.567441 22.572461 22.586228 22.650011 22.722151 22.774327 31.512558 41.464846 41.473054 41.558964 29.116448 29.119067 29.117372 22.046553 15.957048 15.957504 15.960039 15.958304 15.954569 15.953992 15.954615 15.954676 15.954521 2.499990 2.507695 2.845517 1.883190 1.547656 1.629076 1.604983 1.688829 1.725809 1.492730 1.605447 1.675483 1.198135 1.532877 1.285538 1.739383 1.231288 1.806206 1.336554 1.914344 1.458998 1.305205 1.496736 1.348580 1.650361 1.196397 2.089513 1.524582 1.970734 1.563958 2.302275 1.294588 2.035654 2.459519 1.658630 1.907835 1.380169 1.955415 1.497351 1.373748 1.574091 1.431592 1.247193 1.269592 1.577496 1.711108 1.522532 1.232554 1.801225 1.434057 1.612664 1.831681 1.406050 1.697850 1.356859 1.526562 1.391990 1.382043 1.489941 1.294580 1.760991 1.475423 1.448236 2.048700 1.532576 2.156248 1.383413 1.590445 1.505793 1.614745 2.143049 2.076867 2.052860 1.752758 2.116636 1.588512 1.775861 2.092217 1.673264 2.398115 2.209880 2.044544 1.660630 2.412223 2.343520 2.507290 2.199226 2.897115 2.606617 2.679312 1.986059 2.686710 2.689042 2.345483 2.556004 2.434222 2.628322 2.626916 2.605994 2.930458 2.837741 2.747749 2.893379 2.961441 2.802988 2.861252 2.898836 2.928235 2.942306 2.566293 2.926854 2.860447 2.838192 2.704820 2.759302 2.826980 2.770345 2.648206 2.770371 2.832592 2.775820 2.951337 3.836254 4.833064 4.753044 5.189714 57.411955 57.408206 57.407179 57.404299 57.402238 57.383549 57.390372 57.399538 57.381988 80.070561 105.852859 105.853794 105.841317 6.262223395628D+02 PT1178.700S 2018-04-18T09:16:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.433400 -0.460296 -0.240382 -0.406640 0.489129 -0.420956 -0.392838 -0.435004 -0.303884 0.248466 -0.398966 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 O 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13236 0.85950 0.94750 0.90491 1.12541 1.19923 1.11091 0.34097 0.43139 0.38566 1.13236 0.85939 0.95178 0.89397 1.01792 1.17291 1.25302 0.24854 0.42019 0.50176 1.13253 0.85917 0.97406 0.85722 1.25395 1.08626 1.03541 0.41823 0.30377 0.34613 1.15907 0.83126 0.81071 0.73838 0.96440 0.99804 1.15939 0.13137 0.19815 0.42573 1.17446 0.81410 0.77170 0.30565 0.83382 0.91704 0.80229 -0.06190 -0.12320 0.10819 1.17431 0.81427 0.73374 0.62981 0.85105 0.87285 0.91651 0.11401 0.16550 0.13845 1.17430 0.81413 0.74570 0.52861 0.92884 0.88605 0.82620 0.10739 0.13823 0.22560 1.17431 0.81413 0.74335 0.54580 0.90767 0.88987 0.83909 0.10358 0.15739 0.24752 1.17445 0.81428 0.74795 0.58555 0.86699 0.95775 0.75209 0.11681 0.21140 0.05629 1.17428 0.81404 0.74970 0.43188 0.87963 0.90355 0.85117 -0.05703 -0.14407 0.14024 1.17442 0.81396 0.75452 0.58206 0.91221 0.90476 0.78122 0.07258 0.16280 0.20980 1.17442 0.81401 0.75601 0.55789 0.92927 0.89832 0.77345 0.07746 0.14748 0.17860 1.17464 0.81387 0.80557 0.23661 0.89168 0.78590 0.76247 0.14116 0.11911 0.16843 0.51189 0.24799 0.51189 0.27022 0.49894 0.20588 0.51316 0.21801 0.51495 0.26640 0.51492 0.26423 0.51374 0.29872 0.51059 0.22090 0.51200 0.21657 0.48506 0.15779 0.47397 0.14718 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.437852 -0.451847 -0.266739 -0.416498 0.457849 -0.410508 -0.375052 -0.422691 -0.283572 0.256597 -0.368334 -0.306905 0.100555 0.240115 0.217884 0.295175 0.268832 0.218648 0.220854 0.187544 0.268514 0.271433 0.357150 0.378850 0.00000 1.53584718e+00 -1.15130886e+00 -1.34606860e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9037 -2.9263 -3.4214 5.9589 -67.9331 -75.6627 -80.4978 1.9158 -8.3319 -1.7972 6.7648 -0.9648 -5.7999 1.9158 -8.3319 -1.7972 -28.1196 -10.2963 -19.9723 7.7291 -44.3652 -51.4765 -7.1482 -15.3292 -16.0711 5.1173 -2965.5001 -412.1398 -408.3649 18.7894 -25.0242 -98.9117 -76.9942 110.0978 -102.5312 -684.7276 -709.3585 -135.5268 -111.8056 41.3815 -46.4529 0 -629.2049949 8.33E-9 5.3E-5 5.0294456,-0.7173251,-4.3121205,1.4243503,-6.1945333,-1.3361481 C01 [X(C9H11N1O3)] 1.5358472 -1.1513089 -1.3460686 @ -0.000099332 -0.000008335 0.000054109 -0.000010520 -0.000010360 0.000002588 -0.000080972 0.000112722 0.000087783 0.000023193 0.000144621 0.000004230 0.000004252 -0.000017531 0.000028981 -0.000035360 -0.000032739 0.000013227 -0.000037204 0.000042104 -0.000023204 0.000006780 -0.000018571 -0.000021305 0.000043458 -0.000064143 -0.000107165 -0.000119522 0.000044537 0.000034522 0.000064932 -0.000013039 0.000016440 -0.000015196 0.000001671 0.000020606 0.000188338 -0.000163579 -0.000140189 -0.000003182 -0.000037668 0.000020318 0.000014608 0.000004369 -0.000053152 0.000015937 -0.000005986 0.000024619 0.000015549 -0.000041240 0.000025490 -0.000003870 0.000010906 -0.000003922 0.000009981 -0.000001384 -0.000005431 0.000010195 0.000016215 -0.000000694 -0.000007403 -0.000002355 -0.000005341 0.000002181 0.000002006 -0.000001818 0.000005870 0.000016386 0.000015961 0.000007285 0.000021396 0.000013345 170.10119999999995 AuxInfo=1/0/N:11,12,7,8,6,9,10,5,13,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NC3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s6;;s7s10;s8s10;s2s3s10;s6;s6;s4;s7;s8;s9;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000295565 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:11,12,7,8,6,9,10,5,13,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NC3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s6;;s7s10;s8s10;s2s3s10;s6;s6;s4;s7;s8;s9;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27617.inp" -scrdir="/scratch/" chk=000295565-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 000295565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000068 0.050876 0.018469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.070457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 750.4535923577 152 356 152 48 48 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:11,12,7,8,6,9,10,5,13,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NC3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s6;;s7s10;s8s10;s2s3s10;s6;s6;s4;s7;s8;s9;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.774514 0.000000 7.148074 2.323859 0.000000 3.063307 6.426790 6.538960 0.000000 3.463950 5.073171 5.159482 1.396711 0.000000 2.505482 7.590256 7.346977 1.470135 2.555331 0.000000 3.295428 4.865457 4.319277 2.479828 1.431088 3.037641 0.000000 4.716028 4.185327 4.890788 2.435739 1.431611 3.827948 2.460927 0.000000 1.464892 8.345458 7.957309 2.524865 3.474392 1.545552 3.738902 4.736738 0.000000 5.481752 2.404203 2.442168 4.253112 2.857013 5.276440 2.461374 2.451058 6.023039 0.000000 4.447151 3.716219 2.916827 3.747246 2.454592 4.436849 1.403089 2.817457 5.088534 1.420741 0.000000 5.575127 2.785181 3.716107 3.722689 2.462963 5.011114 2.834369 1.400161 5.856778 1.422616 2.446787 0.000000 6.746397 1.413180 1.258594 5.726863 4.330478 6.715558 3.792402 3.815160 7.414293 1.474048 2.491974 2.538921 0.000000 2.743156 7.434976 6.920026 2.110913 2.706490 1.104854 2.712812 4.075902 2.176726 5.069744 4.048204 5.063071 6.431554 0.000000 3.438854 8.375069 8.261911 2.104460 3.358700 1.107930 4.009732 4.458058 2.171191 6.130646 5.382517 5.725781 7.579455 1.779134 0.000000 3.805140 6.743326 7.165380 1.020396 2.064175 2.137117 3.370946 2.565365 3.076867 4.775785 4.518376 3.961124 6.233223 2.959055 2.342866 0.000000 2.700924 5.833533 4.970629 2.747233 2.197860 2.736733 1.093477 3.459282 3.234008 3.445337 2.162442 3.927500 4.653934 2.169737 3.753044 3.753649 0.000000 5.245503 4.824054 5.850633 2.657319 2.189268 4.119692 3.455519 1.097541 5.038746 3.444286 3.914974 2.166455 4.702401 4.579287 4.538414 2.340891 4.369864 0.000000 2.048880 9.270227 8.712218 3.460468 4.417909 2.179944 4.513760 5.740024 1.103766 6.903898 5.851533 6.836865 8.264636 2.500392 2.484201 4.004947 3.813117 6.060986 0.000000 2.133964 8.726380 8.575579 2.790672 3.883223 2.188014 4.435731 4.935243 1.111574 6.512829 5.754711 6.144526 7.925152 3.097060 2.517134 2.995989 4.124682 5.025186 1.798979 0.000000 4.822509 4.060628 2.585403 4.646509 3.451414 5.109027 2.172759 3.912616 5.631472 2.167201 1.095344 3.432394 2.671657 4.556982 6.083002 5.494086 2.495125 5.010134 6.266473 6.402733 0.000000 6.574102 2.418829 4.017620 4.603406 3.455960 5.966905 3.927926 2.169510 6.819777 2.175135 3.435342 1.093611 2.759514 6.085161 6.604444 4.662604 5.020983 2.499632 7.828653 7.008481 4.329611 0.000000 0.991510 6.975667 6.513734 2.746005 2.897300 2.705642 2.835510 3.992523 2.019403 4.765125 3.886822 4.790606 6.026277 3.046356 3.718511 3.445675 2.550194 4.537277 2.883218 2.415755 4.379007 5.747292 0.000000 8.587574 0.994230 2.366687 7.381485 6.012670 8.503643 5.688851 5.173800 9.231028 3.248724 4.442216 3.774058 1.962232 8.293212 9.308137 7.726983 6.598680 5.815687 10.132431 9.642735 4.591474 3.385750 7.799934 0.000000 C9H11NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:11,12,7,8,6,9,10,5,13,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1/rA:24OOO1NC3CC3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s1s6;;s7s10;s8s10;s2s3s10;s6;s6;s4;s7;s8;s9;s9;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0319199 0.3463768 0.3113910 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4610 LenP2D= 15866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.88D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.945835212236 -628.906205858978 0.039629353258 -629.099401591447 -0.193195732469 -629.007173386191 0.092228205256 -629.178817058368 -0.171643672177 -629.203992288002 -0.025175229634 -629.204721105119 -0.000728817117 -629.204962182167 -0.000241077048 -629.204994211113 -0.000032028946 -629.204998122258 -0.000003911145 -629.205031195657 -0.000033073399 -629.205031395930 -0.000000200273 -629.205031310925 0.000000085004 -629.205031471105 -0.000000160179 -629.205031482586 -0.000000011481 -629.205031483016 -0.000000000430 -629.205031483072 -0.000000000057 -629.205031483071 0.000000000001 -629.205031483082 -0.000000000010 -629.205031483 19 6.262220623537e+02 -2.971592616701e+03 9.657119305067e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408903. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 5.79D+02 2.11D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 1.46D+02 2.28D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 8.58D-01 1.50D-01. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 4.60D-04 2.65D-03. 46 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 5.56D-08 3.12D-05. 6 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 5.26D-12 2.38D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 1.58D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.540 -13.767 110.756 9.746 10.540 62.610 380.517 -51.865 242.054 20.880 33.516 98.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT886.400S 2018-04-18T09:20:46.000+02:00 -18.79580 -18.76717 -18.74877 -14.03736 -10.02229 -9.96849 -9.95790 -9.95404 -9.91600 -9.91557 -9.91454 -9.91345 -9.90946 -0.99857 -0.93617 -0.91749 -0.87539 -0.78069 -0.71307 -0.68692 -0.67125 -0.60281 -0.58726 -0.54971 -0.53570 -0.49791 -0.46687 -0.46334 -0.45796 -0.41635 -0.40872 -0.39888 -0.39002 -0.38435 -0.38252 -0.36957 -0.36193 -0.34942 -0.34040 -0.32600 -0.30519 -0.28951 -0.27683 -0.25997 -0.23659 -0.23028 -0.22034 -0.18668 -0.07308 -0.04520 0.01506 0.03399 0.04892 0.05063 0.08621 0.09327 0.09648 0.11277 0.11605 0.12165 0.14031 0.14579 0.15684 0.15969 0.16536 0.18320 0.19222 0.20433 0.20697 0.21560 0.24412 0.25694 0.26451 0.28417 0.29141 0.29405 0.30402 0.31076 0.31785 0.32944 0.33140 0.34185 0.36146 0.36786 0.37297 0.37927 0.39035 0.40064 0.40447 0.42392 0.43043 0.43619 0.43963 0.45321 0.47004 0.49851 0.51329 0.53513 0.56654 0.60245 0.61072 0.62179 0.63097 0.65135 0.66457 0.66810 0.70059 0.71085 0.74942 0.79610 0.80431 0.80938 0.82966 0.83773 0.85230 0.86597 0.88636 0.90936 0.92427 0.94491 0.96656 0.99601 1.00690 1.03877 1.05525 1.06131 1.08947 1.09474 1.10612 1.13905 1.22094 1.23808 1.30244 1.36393 1.47341 1.50915 1.58802 1.61259 1.73472 22.25863 22.46219 22.48201 22.56743 22.57245 22.58622 22.65000 22.72214 22.77432 31.51256 41.46484 41.47305 41.55896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.437836 -0.451818 -0.266722 -0.416337 0.457641 -0.410674 -0.375106 -0.422693 -0.283536 0.256566 -0.368260 -0.306923 0.100517 0.240167 0.217895 0.295165 0.268884 0.218696 0.220870 0.187543 0.268507 0.271438 0.357158 0.378860 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 O N C C C C C C C C C -0.080678 -0.072958 -0.266722 -0.121172 0.457641 0.047388 -0.106223 -0.203997 0.124876 0.256566 -0.099753 -0.035485 0.100517 0.00000 -1.56825858e+00 1.74142113e+00 -6.98124955e-02 2.02540375e+02 -1.37667466e+01 1.10756389e+02 9.74644044e+00 1.05396284e+01 6.26098578e+01 -12.7491 -6.4622 -0.0006 -0.0006 -0.0005 7.2444 36.7574 46.6083 85.5520 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5305 46.4876 85.5369 93.0005 109.0463 155.0045 232.4452 261.3689 302.0377 340.9727 377.9711 419.6137 427.5528 474.0516 489.1060 506.4287 532.6979 566.7348 580.5139 630.3175 683.6391 694.5682 753.1451 788.9202 824.0008 843.3241 848.8918 896.4138 973.5834 983.3248 988.6274 1004.4977 1015.5763 1064.2488 1095.0083 1132.4838 1152.2992 1175.5201 1201.8990 1244.4073 1294.7276 1315.1728 1322.6523 1328.8928 1353.9577 1371.0930 1383.8482 1442.2047 1458.8620 1461.8921 1482.0026 1527.7139 1575.2808 1628.2434 1641.6466 2956.0710 2992.2914 3061.1194 3073.4286 3116.0656 3147.4333 3168.0082 3174.3699 3534.6195 3554.4951 3557.3566 4.5776 6.3623 5.1469 4.2928 4.3314 5.6828 4.5305 4.2985 4.0092 2.1732 1.4396 2.6382 4.8832 1.1611 3.5328 2.9452 2.2483 4.5746 1.2083 6.9531 3.6136 4.3616 4.6788 4.2329 1.3308 1.8082 2.8859 1.7019 1.3556 1.4289 3.8814 3.2021 2.7471 2.0882 2.7960 1.3452 1.5601 1.3060 1.1913 1.2085 1.6691 1.6506 2.5705 1.2392 1.3062 1.5183 2.3005 3.3667 1.1053 1.1863 1.7293 3.0723 4.5121 6.4577 7.9949 1.0680 1.0625 1.0990 1.0979 1.0899 1.0881 1.0957 1.0951 1.0641 1.0662 1.0765 0.0036 0.0081 0.0222 0.0219 0.0303 0.0804 0.1442 0.1730 0.2155 0.1489 0.1212 0.2737 0.5259 0.1537 0.4979 0.4450 0.3759 0.8657 0.2399 1.6276 0.9950 1.2397 1.5637 1.5522 0.5324 0.7577 1.2253 0.8057 0.7571 0.8140 2.2352 1.9036 1.6694 1.3935 1.9752 1.0165 1.2205 1.0633 1.0140 1.1026 1.6485 1.6821 2.6494 1.2894 1.4108 1.6817 2.5957 4.1258 1.3860 1.4938 2.2378 4.2248 6.5970 10.0870 12.6948 5.4984 5.6050 6.0673 6.1101 6.2352 6.3511 6.4791 6.5013 7.8328 7.9372 8.0261 0.9327 0.8234 2.1144 1.2914 0.0460 1.4445 0.9016 1.1227 19.2174 31.5013 156.4111 24.8513 9.2140 189.2858 15.8563 7.3353 3.3564 59.3960 96.3720 3.8801 61.9256 0.2316 23.6290 0.8311 16.6463 37.1144 24.5585 4.9673 1.4245 15.5300 127.1456 67.2343 193.6492 23.3316 9.5432 12.8494 223.3713 18.9842 11.0546 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