Gaussian 09 GINC-KIMIK2077 CBGUSER 000231309 EM64L-G09RevD.01 3-Jan-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s6;s7;s8;s10s11;s4;s6;s6;s7;s8;s10;s11;s1;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10498.inp" -scrdir="/scratch/" chk=000231309.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 000231309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 4 20 9 9 22 23 5 6 13 7 8 9 14 15 10 16 11 17 12 18 12 19 21 1.4324 0.9995 1.2243 1.392 1.0097 1.0024 1.5132 1.5487 1.1157 1.4006 1.4026 1.508 1.1061 1.1141 1.3978 1.0934 1.3973 1.0878 1.3983 1.0888 1.3993 1.0884 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 9 22 1 1 1 5 5 6 4 4 7 4 4 4 9 9 14 5 5 10 5 5 11 2 2 3 7 7 12 8 8 12 10 10 11 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 20 22 23 23 5 6 13 6 13 13 7 8 8 9 14 15 14 15 15 10 16 16 11 17 17 3 6 6 12 18 18 12 19 19 11 21 21 109.3675 119.6397 123.7232 116.5444 106.6446 109.562 107.9779 110.4642 111.5944 110.4771 120.5109 119.4474 120.0417 110.772 109.8738 108.409 112.8246 109.0539 105.6939 119.9126 119.2502 120.8307 119.8004 120.4078 119.7903 119.3826 123.8466 116.7693 120.1116 119.8235 120.0647 120.1782 119.8798 119.9414 119.9539 120.0519 119.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 22 22 23 23 1 1 6 6 13 13 1 1 1 5 5 5 13 13 13 4 4 8 8 4 4 7 7 4 4 14 14 15 15 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 4 4 4 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 6 13 2 6 2 6 7 8 7 8 7 8 9 14 15 9 14 15 9 14 15 10 16 10 16 11 17 11 17 2 3 2 3 2 3 12 18 12 18 12 19 12 19 11 21 11 21 10 21 10 21 178.6813 -61.7481 58.6247 -1.5343 178.0418 -177.908 1.6681 19.7657 -160.2355 -99.2188 80.78 137.4628 -42.5384 64.9122 -169.7594 -54.7067 -177.8905 -52.562 62.4906 -53.9264 71.4021 -173.5452 179.7482 -1.1673 -0.2506 178.8339 -179.5803 0.8591 0.4185 -179.1421 -22.955 157.4898 -146.6043 33.8405 96.2762 -83.279 -0.1083 179.7215 -179.1781 0.6517 -0.2285 -179.9579 179.3348 -0.3945 0.2985 -179.9646 -179.5308 0.2061 -0.1294 -179.8665 179.5998 -0.1373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 22863 LenC2= 4178 LenP2D= 14601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.91D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00497 0.00645 0.01474 0.01698 0.01809 0.02074 0.02093 0.02095 0.02107 0.02108 0.02111 0.02115 0.02118 0.02261 0.03899 0.04425 0.05404 0.05772 0.06608 0.08124 0.09191 0.12889 0.15366 0.15795 0.15998 0.15999 0.16001 0.16018 0.16043 0.18944 0.19427 0.21196 0.22004 0.22068 0.23828 0.24025 0.25280 0.25548 0.27099 0.29730 0.31992 0.32315 0.33074 0.33964 0.34961 0.35002 0.35029 0.35202 0.35362 0.41640 0.41982 0.42096 0.43885 0.45453 0.45852 0.45925 0.46503 0.47035 0.48963 0.50553 0.55711 0.79026 RFO step: Lambda=-1.42213985D-07. 1 2 3 0.00167915 0.00000264 0.00000000 0.00000139 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.75670 1.89684 2.41189 2.60473 1.92894 1.92447 2.88133 2.95162 2.10472 2.67409 2.67891 2.89400 2.08993 2.09365 2.67172 2.06669 2.66961 2.07584 2.67251 2.07146 2.67392 2.07129 2.07117 1.84429 2.07091 2.12923 2.08278 1.90264 1.91925 1.92385 1.92994 1.90515 1.88301 2.10568 2.09541 2.08187 1.94974 1.92747 1.87729 1.93798 1.89362 1.87482 2.09766 2.06476 2.12053 2.10413 2.09266 2.08626 2.11208 2.13801 2.03306 2.10123 2.08947 2.09246 2.09432 2.09329 2.09554 2.08710 2.09910 2.09695 -3.03730 -0.91882 1.15509 -0.03586 3.09697 3.13102 -0.01933 0.30583 -2.85844 -1.80613 1.31279 2.40817 -0.75610 1.05516 -3.06198 -1.02106 -3.12597 -0.95992 1.08100 -1.04365 1.12240 -3.11987 3.11096 -0.05353 -0.00813 3.11056 -3.10942 0.04942 0.00981 -3.11453 -0.49771 2.65279 -2.65784 0.49265 1.56880 -1.56389 -0.00029 3.13491 -3.11823 0.01697 -0.00304 -3.13506 3.12137 -0.01066 0.00711 3.13872 -3.12808 0.00354 -0.00544 -3.13707 3.12657 -0.00505 0.00011 0.00005 -0.00001 -0.00002 -0.00005 -0.00003 -0.00009 0.00002 0.00000 -0.00004 -0.00002 0.00006 0.00000 -0.00003 -0.00004 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00010 0.00002 -0.00005 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00018 -0.00006 0.00008 0.00004 0.00002 0.00008 0.00005 -0.00003 0.00000 0.00001 0.00017 -0.00006 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00009 0.00009 -0.00019 0.00009 0.00015 -0.00036 -0.00008 0.00031 0.00005 -0.00007 0.00010 -0.00007 -0.00004 -0.00030 0.00021 -0.00019 0.00005 0.00008 0.00016 0.00002 0.00006 -0.00008 0.00004 -0.00004 0.00001 0.00010 0.00005 -0.00015 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00048 -0.00023 -0.00059 -0.00029 0.00024 0.00009 0.00061 0.00074 0.00064 0.00090 0.00079 0.00077 0.00067 0.00036 0.00036 0.00056 0.00052 0.00052 0.00072 0.00071 0.00071 0.00091 -0.00004 -0.00011 0.00006 0.00000 0.00004 0.00010 -0.00006 -0.00001 -0.00025 -0.00078 -0.00033 -0.00087 -0.00061 -0.00114 -0.00004 0.00003 0.00002 0.00010 0.00005 0.00003 -0.00001 -0.00003 0.00003 0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00001 -0.00002 0.00025 0.00008 0.00001 -0.00003 -0.00011 -0.00005 -0.00040 0.00009 0.00000 -0.00006 -0.00003 0.00014 0.00002 -0.00010 -0.00006 0.00002 -0.00006 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00035 0.00011 -0.00024 0.00012 -0.00023 -0.00005 0.00024 -0.00007 0.00004 0.00007 -0.00002 -0.00004 0.00005 -0.00034 0.00024 -0.00016 -0.00019 0.00007 0.00042 -0.00004 0.00010 -0.00006 -0.00002 -0.00005 0.00008 0.00018 -0.00009 -0.00009 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00078 -0.00104 -0.00083 0.00019 0.00022 0.00042 0.00045 0.00137 0.00125 0.00163 0.00150 0.00155 0.00142 0.00129 0.00097 0.00151 0.00093 0.00061 0.00114 0.00099 0.00067 0.00120 -0.00010 -0.00029 0.00002 -0.00017 0.00016 0.00005 0.00004 -0.00008 -0.00115 -0.00119 -0.00107 -0.00111 -0.00151 -0.00155 -0.00004 -0.00009 0.00016 0.00011 -0.00008 -0.00005 0.00003 0.00007 0.00000 0.00002 0.00004 0.00007 0.00006 0.00004 0.00003 0.00000 0.00029 -0.00011 -0.00005 0.00005 -0.00008 -0.00002 -0.00032 0.00014 -0.00003 -0.00006 -0.00002 0.00031 -0.00003 -0.00009 -0.00002 0.00001 -0.00006 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00043 0.00020 -0.00042 0.00021 -0.00008 -0.00041 0.00016 0.00024 0.00009 0.00000 0.00009 -0.00010 0.00001 -0.00065 0.00045 -0.00035 -0.00014 0.00015 0.00058 -0.00002 0.00016 -0.00014 0.00002 -0.00010 0.00008 0.00028 -0.00004 -0.00024 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00126 -0.00127 -0.00142 -0.00010 0.00046 0.00050 0.00107 0.00211 0.00189 0.00252 0.00230 0.00232 0.00209 0.00166 0.00133 0.00207 0.00145 0.00112 0.00186 0.00170 0.00137 0.00211 -0.00015 -0.00040 0.00008 -0.00017 0.00020 0.00014 -0.00003 -0.00008 -0.00140 -0.00197 -0.00141 -0.00198 -0.00212 -0.00269 -0.00008 -0.00005 0.00018 0.00020 -0.00003 -0.00002 0.00002 0.00004 0.00002 0.00006 0.00000 0.00003 0.00003 0.00000 0.00002 -0.00002 2.75699 1.89673 2.41184 2.60478 1.92887 1.92445 2.88100 2.95176 2.10469 2.67403 2.67889 2.89431 2.08990 2.09356 2.67170 2.06669 2.66955 2.07582 2.67247 2.07143 2.67389 2.07127 2.07115 1.84472 2.07111 2.12880 2.08298 1.90256 1.91884 1.92402 1.93018 1.90524 1.88301 2.10577 2.09531 2.08188 1.94909 1.92792 1.87695 1.93783 1.89377 1.87539 2.09764 2.06492 2.12038 2.10415 2.09257 2.08635 2.11236 2.13797 2.03282 2.10124 2.08944 2.09248 2.09430 2.09331 2.09554 2.08711 2.09911 2.09693 -3.03855 -0.92009 1.15366 -0.03596 3.09743 3.13153 -0.01826 0.30794 -2.85655 -1.80360 1.31509 2.41049 -0.75400 1.05681 -3.06065 -1.01899 -3.12452 -0.95880 1.08286 -1.04195 1.12377 -3.11776 3.11082 -0.05393 -0.00805 3.11039 -3.10922 0.04957 0.00978 -3.11462 -0.49911 2.65082 -2.65925 0.49067 1.56668 -1.56659 -0.00036 3.13486 -3.11805 0.01717 -0.00307 -3.13508 3.12139 -0.01062 0.00713 3.13878 -3.12808 0.00357 -0.00541 -3.13707 3.12659 -0.00507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000024 0.008503 0.001679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.141789e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 12 4 20 9 9 22 23 5 6 13 7 8 9 14 15 10 16 11 17 12 18 12 19 21 1.4588 1.0038 1.2763 1.3784 1.0208 1.0184 1.5247 1.5619 1.1138 1.4151 1.4176 1.5314 1.1059 1.1079 1.4138 1.0936 1.4127 1.0985 1.4142 1.0962 1.415 1.0961 1.096 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 9 9 22 1 1 1 5 5 6 4 4 7 4 4 4 9 9 14 5 5 10 5 5 11 2 2 3 7 7 12 8 8 12 10 10 11 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 20 22 23 23 5 6 13 6 13 13 7 8 8 9 14 15 14 15 15 10 16 16 11 17 17 3 6 6 12 18 18 12 19 19 11 21 21 105.6698 118.6544 121.9957 119.3343 109.0132 109.9651 110.2286 110.5775 109.157 107.8882 120.6465 120.0584 119.2825 111.7118 110.4359 107.561 111.0379 108.4963 107.419 120.1872 118.3022 121.4971 120.5578 119.9008 119.5341 121.0133 122.4989 116.4858 120.3918 119.7179 119.8892 119.9957 119.9367 120.0653 119.5819 120.2693 120.1463 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 22 22 23 23 1 1 6 6 13 13 1 1 1 5 5 5 13 13 13 4 4 8 8 4 4 7 7 4 4 14 14 15 15 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 4 4 4 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 6 13 2 6 2 6 7 8 7 8 7 8 9 14 15 9 14 15 9 14 15 10 16 10 16 11 17 11 17 2 3 2 3 2 3 12 18 12 18 12 19 12 19 11 21 11 21 10 21 10 -174.0242 -52.6444 66.1815 -2.0547 177.4434 179.3943 -1.1076 17.5227 -163.7764 -103.4834 75.2174 137.978 -43.3212 60.456 -175.4386 -58.5023 -179.1047 -54.9993 61.937 -59.7968 64.3086 -178.7551 178.245 -3.0672 -0.4658 178.222 -178.1565 2.8318 0.5621 -178.4496 -28.5164 151.9936 -152.2831 28.2269 89.8854 -89.6046 -0.0163 179.6171 -178.6614 0.9721 -0.1741 -179.6259 178.8412 -0.6106 0.4073 179.8355 -179.2256 0.2026 -0.3117 -179.7406 179.1395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s6;s7;s8;s10s11;s4;s6;s6;s7;s8;s10;s11;s1;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769760 0.000000 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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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 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0.26326 0.50962 0.24717 0.50046 0.22885 0.51055 0.20193 0.52103 0.24386 0.51968 0.25153 0.52020 0.25313 0.46656 0.15509 0.51984 0.25065 0.49308 0.17361 0.50074 0.18487 -1.4373 4.1666 -2.1234 4.8923 -60.7062 -67.6269 -70.5111 -9.4832 5.3034 1.1270 5.5752 -1.3455 -4.2297 -9.4832 5.3034 1.1270 -13.7985 12.0180 11.0303 -5.5691 42.8439 -31.7141 -8.8464 3.3189 -2.6048 16.8729 -2326.8881 -468.6999 -215.7060 -158.7581 59.3187 -1.3014 2.0930 -18.2283 -2.1392 -467.3159 -495.0640 -106.2745 -14.5018 12.8982 -14.0188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s6;s7;s8;s10s11;s4;s6;s6;s7;s8;s10;s11;s1;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.733623 0.000000 4.350043 2.311218 0.000000 1.458783 2.886423 3.769484 0.000000 2.429428 4.378290 4.965795 1.524733 0.000000 2.474604 2.464683 2.475482 1.561930 2.537425 0.000000 2.754537 5.156358 5.967393 2.554772 1.415068 3.501816 0.000000 3.741882 5.299958 5.436778 2.549462 1.417620 3.236900 2.444264 0.000000 2.979813 1.276320 1.378365 2.560219 3.901575 1.531441 4.829596 4.622087 0.000000 4.160708 6.538954 7.159390 3.853236 2.452192 4.692657 1.413815 2.819408 6.116228 0.000000 4.872953 6.653446 6.723530 3.852005 2.457985 4.499561 2.828058 1.412696 5.954276 2.444990 0.000000 5.044185 7.188107 7.491131 4.365186 2.840826 5.104791 2.453980 2.448784 6.597962 1.414232 1.414977 0.000000 2.119455 2.995363 3.872444 1.113768 2.163295 2.179174 3.363362 2.737799 2.781046 4.549869 4.111340 4.854121 0.000000 3.430832 3.320479 2.609830 2.206585 2.754044 1.105944 3.890470 2.941902 2.187337 4.863829 4.145397 4.972439 2.547547 0.000000 2.686083 2.975935 2.974263 2.170563 2.765841 1.107912 3.322995 3.619579 2.156227 4.447864 4.674606 5.022042 3.080237 1.784427 0.000000 2.343910 4.882186 6.003036 2.733825 2.160083 3.657394 1.093643 3.425946 4.771942 2.193303 3.921279 3.453384 3.638484 4.307535 3.336844 0.000000 4.128686 5.174641 5.056763 2.754105 2.183776 3.222431 3.441145 1.098485 4.419969 3.917723 2.175384 3.441106 2.580098 2.686641 3.864308 4.331808 0.000000 4.781080 7.261828 8.000472 4.729538 3.442894 5.550880 2.176465 3.915537 6.924010 1.096167 3.438960 2.178687 5.486079 5.814234 5.167052 2.528725 5.013793 0.000000 5.854763 7.442484 7.295627 4.726044 3.449054 5.257532 3.924092 2.177744 6.666594 3.439944 1.096081 2.181180 4.829490 4.720820 5.510445 5.017193 2.501204 4.346989 0.000000 1.003762 1.890037 3.848596 1.981556 3.277380 2.547468 3.731380 4.493534 2.487025 5.143592 5.722092 5.993989 2.384040 3.584573 2.855858 3.280773 4.701264 5.757580 6.655862 0.000000 6.106814 8.278043 8.519707 5.461181 3.936838 6.160568 3.447462 3.442690 7.666819 2.182641 2.181995 1.096015 5.929609 5.972104 6.027124 4.363122 4.346158 2.512947 2.514534 7.067958 0.000000 4.989877 2.533457 1.020753 4.588502 5.882955 3.411900 6.860349 6.396435 2.071517 8.098365 7.709151 8.475734 4.601653 3.619613 3.871852 6.810268 5.982028 8.915456 8.277582 4.329022 9.514911 0.000000 4.895451 3.235033 1.018385 4.085334 5.045094 2.649991 6.082980 5.303183 2.103455 7.143237 6.491929 7.324707 4.228126 2.384902 3.064153 6.260343 4.866636 8.016383 6.960955 4.559251 8.298606 1.759993 0.000000 2.2947927 0.4572071 0.4067683 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 22863 LenC2= 4176 LenP2D= 14543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.07D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.802297911011 -553.795476812732 0.006821098279 -553.980901935057 -0.185425122325 -553.938051540175 0.042850394882 -554.046932749460 -0.108881209286 -554.059044125215 -0.012111375755 -554.059359738555 -0.000315613340 -554.059423986249 -0.000064247694 -554.059427980410 -0.000003994161 -554.059446580417 -0.000018600007 -554.059446466760 0.000000113657 -554.059446715125 -0.000000248364 -554.059446737303 -0.000000022178 -554.059446747350 -0.000000010047 -554.059446748823 -0.000000001473 -554.059446748862 -0.000000000039 -554.059446748868 -0.000000000006 -554.059446749 17 5.518790940647e+02 -2.629942459284e+03 8.559946204285e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.65477152e-01 1.63926343e+00 -8.35403217e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007080667 -0.025839553 -0.000791596 -0.020802270 -0.054387720 0.038934937 0.005912540 -0.003848440 0.001943493 -0.001457450 0.000141430 0.001245223 -0.009381049 0.002544702 0.007360783 0.010568824 0.006605066 -0.005876283 -0.004704174 -0.010377031 -0.004915648 -0.001443724 0.002626380 0.000502582 0.000883252 0.051836935 -0.035027147 0.004479302 -0.005701416 -0.004573595 0.004552992 0.009429339 0.002708816 0.010723452 0.001952312 -0.001993302 0.002486978 0.006953091 -0.003778012 -0.003301181 0.001178513 0.000803278 0.000205006 -0.000659626 0.004451726 -0.000860691 0.000492434 0.001509671 -0.003863887 0.004084021 0.003628672 0.002778095 -0.003339446 -0.002288442 0.002564953 0.004367814 0.001657210 0.002236981 0.005065011 -0.000883216 0.005272848 0.000920821 -0.000730661 -0.008744564 -0.004861920 0.003720494 0.008974433 0.010817280 -0.007608983 0.054387720 0.012651801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.067747093984 -554.067757820171 -0.000010726187 -554.067757072896 0.000000747275 -554.067757928372 -0.000000855477 -554.067757944290 -0.000000015917 -554.067757947071 -0.000000002781 -554.067757947318 -0.000000000247 -554.067757947336 -0.000000000018 -554.067757947 8 5.513237919562e+02 -2.615055490923e+03 8.488575144612e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 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 -18.756171 -18.736706 -14.043954 -10.027080 -9.957745 -9.921826 -9.909082 -9.903559 -9.903215 -9.901275 -9.900190 -9.893759 -0.967421 -0.912059 -0.848769 -0.772058 -0.715601 -0.672815 -0.668193 -0.595890 -0.553306 -0.541381 -0.517704 -0.504817 -0.462866 -0.448176 -0.438915 -0.406286 -0.393948 -0.390451 -0.381831 -0.369347 -0.365202 -0.355048 -0.333700 -0.312834 -0.300343 -0.294725 -0.272204 -0.251563 -0.224003 -0.220586 -0.217794 -0.202564 -0.045034 -0.034968 -0.029790 0.036608 0.075657 0.095347 0.096363 0.101209 0.106285 0.125839 0.133297 0.140769 0.148645 0.152556 0.169724 0.177088 0.184122 0.199796 0.206673 0.211875 0.228312 0.246715 0.263474 0.279171 0.282726 0.290790 0.299507 0.322915 0.324846 0.335233 0.344186 0.350002 0.362491 0.373790 0.378344 0.388352 0.403938 0.408999 0.411013 0.417611 0.429829 0.435078 0.447687 0.469529 0.475054 0.493213 0.495967 0.501781 0.538528 0.561323 0.569724 0.605014 0.628116 0.635525 0.658251 0.669950 0.690654 0.727755 0.763026 0.775935 0.795399 0.816910 0.835741 0.886830 0.911524 0.916730 0.922110 0.940345 0.959838 0.998846 1.034660 1.042202 1.052951 1.084814 1.096157 1.130605 1.157717 1.178866 1.226799 1.270516 1.304691 1.335710 1.360043 1.493917 1.647484 1.744575 22.303976 22.415090 22.536260 22.561046 22.596650 22.637615 22.663162 22.687412 22.783002 31.428529 41.522237 41.557366 29.117793 29.117927 22.045782 15.959145 15.959857 15.955235 15.954580 15.955598 15.955442 15.956257 15.956028 15.954648 2.458354 2.497705 2.150929 1.512792 1.584777 1.602754 1.609381 1.667173 1.659329 1.443957 1.473496 1.392951 1.093353 1.419739 1.414211 1.356226 1.377236 1.363652 1.713169 1.683388 1.335243 1.571448 1.377260 1.033843 1.530059 1.434862 2.031014 2.008612 1.853631 1.700575 1.394242 2.028241 2.067532 1.403182 1.462910 1.339849 1.532911 1.380196 1.455203 1.565593 1.223798 1.400736 1.126316 1.493990 1.316383 1.271757 1.363849 1.414885 1.478504 1.619942 1.709544 1.580132 1.037890 1.298326 1.499397 1.338179 1.322699 1.405670 1.532579 1.736655 1.625883 1.541824 1.579850 1.734555 2.042296 1.658187 1.695900 1.674759 1.867488 2.046359 1.801454 2.025847 2.047338 1.856016 2.247221 2.797627 2.317927 2.046024 2.006907 1.768498 1.972701 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13232 0.85949 0.93983 0.92781 1.09772 1.00853 1.33987 0.32303 0.31941 0.53324 1.13250 0.85924 0.96856 0.86657 1.27176 1.06572 1.04546 0.43737 0.28418 0.36659 1.15914 0.83127 0.82801 0.72864 0.98804 1.01080 1.14018 0.21605 0.23652 0.47216 1.17443 0.81404 0.73761 0.62511 0.89433 0.73643 0.91828 0.09052 0.01634 0.17562 1.17440 0.81394 0.75694 0.40829 0.88959 0.90210 0.79292 -0.15256 -0.14643 0.13088 1.17427 0.81415 0.72903 0.64217 0.84945 0.92235 0.91092 0.09472 0.24505 0.19327 1.17439 0.81403 0.75286 0.56436 0.90894 0.92699 0.77468 0.04568 0.21973 0.21452 1.17438 0.81407 0.74973 0.54493 0.91334 0.90025 0.80256 0.11510 0.15370 0.24670 1.17463 0.81413 0.79669 0.23478 0.90806 0.80983 0.73239 0.10932 0.01819 0.11929 1.17442 0.81414 0.75521 0.52257 0.91329 0.90282 0.78563 0.04470 0.07521 0.23179 1.17442 0.81416 0.75513 0.51895 0.90622 0.90909 0.78807 0.02038 0.13968 0.20543 1.17442 0.81418 0.75512 0.53228 0.92575 0.88969 0.78651 0.14860 0.01478 0.20079 0.51385 0.27623 0.51073 0.25783 0.50287 0.22396 0.51012 0.20164 0.51666 0.25904 0.51617 0.25963 0.51653 0.26083 0.46291 0.16120 0.51613 0.25792 0.48601 0.17296 0.49142 0.18545 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 O O N C C C C C C C C C H H H H H H H H H H H -0.481257 -0.297967 -0.610831 -0.182717 0.429924 -0.575372 -0.396189 -0.414748 0.282685 -0.219784 -0.231534 -0.242124 0.209914 0.231439 0.273174 0.288243 0.224301 0.224195 0.222641 0.375900 0.225947 0.341027 0.323134 0.00000 -5.96131661e-01 1.98453840e+00 -7.95095453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5152 5.0442 -2.0209 5.6413 -59.7805 -67.9368 -71.8242 -12.2610 4.3468 1.4849 6.7333 -1.4230 -5.3103 -12.2610 4.3468 1.4849 -14.7575 22.4376 14.2643 -4.0229 52.3555 -27.6510 -7.9666 3.8903 -2.9386 15.3235 -2361.5280 -498.6400 -201.1044 -198.0522 36.6871 -26.6297 6.0004 -24.4073 2.2839 -477.0834 -509.6634 -114.9284 -12.9106 12.3998 -12.5354 0 -554.0677579 8.952E-9 3.795E-5 5.0060519,-1.0579368,-3.9481151,-9.1157432,3.2317202,1.104015 C01 [X(C9H11N1O2)] -0.5961317 1.9845384 -0.7950955 @ -0.000005590 -0.000047795 -0.000033883 0.000014361 0.000003720 0.000004538 -0.000063336 0.000021758 0.000017854 0.000134032 0.000107940 0.000034955 -0.000047974 -0.000032240 0.000014998 0.000111563 0.000046256 -0.000122574 -0.000008083 0.000041398 -0.000011942 0.000030279 -0.000002407 0.000006224 -0.000077310 0.000004284 0.000011251 -0.000008172 0.000016337 0.000007305 -0.000012190 -0.000016991 -0.000003314 -0.000023092 -0.000011379 0.000004873 -0.000014370 0.000005659 -0.000006725 -0.000036734 0.000014752 0.000020693 -0.000008871 -0.000030275 0.000042084 0.000011685 -0.000007411 -0.000002334 0.000002788 -0.000019890 -0.000006045 -0.000011668 0.000008694 0.000001968 -0.000003836 -0.000015341 -0.000002092 -0.000041570 -0.000055522 0.000007016 -0.000014786 -0.000001404 0.000000422 0.000051055 0.000011000 0.000001264 0.000021820 -0.000041144 0.000013465 154.10179999999997 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s6;s7;s8;s10s11;s4;s6;s6;s7;s8;s10;s11;s1;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000231309 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s6;s7;s8;s10s11;s4;s6;s6;s7;s8;s10;s11;s1;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2672.inp" -scrdir="/scratch/" chk=000231309-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 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 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 (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| 0.000120 0.000037 0.050009 0.015867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.298911e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.8063950712 142 332 142 44 44 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 23 23 23 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s6;s7;s8;s10s11;s4;s6;s6;s7;s8;s10;s11;s1;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.733623 0.000000 4.350043 2.311218 0.000000 1.458783 2.886423 3.769484 0.000000 2.429428 4.378291 4.965795 1.524733 0.000000 2.474604 2.464683 2.475481 1.561931 2.537426 0.000000 2.754537 5.156359 5.967394 2.554772 1.415068 3.501816 0.000000 3.741882 5.299958 5.436778 2.549462 1.417619 3.236900 2.444264 0.000000 2.979812 1.276320 1.378365 2.560219 3.901575 1.531440 4.829596 4.622087 0.000000 4.160707 6.538954 7.159390 3.853236 2.452192 4.692657 1.413815 2.819409 6.116228 0.000000 4.872954 6.653447 6.723530 3.852006 2.457985 4.499561 2.828059 1.412696 5.954276 2.444990 0.000000 5.044185 7.188107 7.491131 4.365186 2.840826 5.104791 2.453980 2.448784 6.597962 1.414232 1.414978 0.000000 2.119456 2.995363 3.872444 1.113768 2.163294 2.179174 3.363362 2.737799 2.781046 4.549869 4.111340 4.854120 0.000000 3.430832 3.320480 2.609830 2.206585 2.754044 1.105944 3.890471 2.941902 2.187337 4.863830 4.145397 4.972439 2.547547 0.000000 2.686083 2.975935 2.974263 2.170563 2.765841 1.107912 3.322995 3.619579 2.156226 4.447864 4.674606 5.022041 3.080237 1.784427 0.000000 2.343910 4.882187 6.003036 2.733825 2.160083 3.657394 1.093643 3.425946 4.771942 2.193303 3.921279 3.453384 3.638484 4.307535 3.336845 0.000000 4.128686 5.174640 5.056763 2.754105 2.183776 3.222431 3.441145 1.098485 4.419968 3.917723 2.175385 3.441107 2.580097 2.686640 3.864307 4.331808 0.000000 4.781080 7.261828 8.000472 4.729538 3.442894 5.550880 2.176465 3.915537 6.924010 1.096167 3.438960 2.178686 5.486079 5.814234 5.167052 2.528724 5.013793 0.000000 5.854763 7.442484 7.295627 4.726044 3.449054 5.257532 3.924092 2.177744 6.666594 3.439944 1.096081 2.181181 4.829489 4.720820 5.510445 5.017193 2.501204 4.346989 0.000000 1.003762 1.890037 3.848596 1.981556 3.277381 2.547468 3.731381 4.493534 2.487025 5.143593 5.722093 5.993990 2.384040 3.584573 2.855858 3.280774 4.701264 5.757581 6.655862 0.000000 6.106813 8.278043 8.519706 5.461180 3.936837 6.160567 3.447462 3.442690 7.666818 2.182641 2.181994 1.096014 5.929608 5.972103 6.027124 4.363121 4.346157 2.512947 2.514534 7.067958 0.000000 4.989877 2.533457 1.020753 4.588503 5.882956 3.411900 6.860350 6.396435 2.071517 8.098365 7.709152 8.475735 4.601653 3.619614 3.871852 6.810269 5.982028 8.915456 8.277583 4.329023 9.514911 0.000000 4.895451 3.235034 1.018385 4.085334 5.045094 2.649991 6.082980 5.303183 2.103455 7.143238 6.491930 7.324707 4.228127 2.384902 3.064153 6.260344 4.866636 8.016383 6.960955 4.559251 8.298606 1.759993 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,7,8,6,5,4,9,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s2s3s6;s7;s8;s10s11;s4;s6;s6;s7;s8;s10;s11;s1;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2947922 0.4572071 0.4067682 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= 22863 LenC2= 4176 LenP2D= 14543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.07D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.818821976569 -553.764437050907 0.054384925662 -553.973427064562 -0.208990013655 -553.926681157522 0.046745907041 -554.036956959153 -0.110275801631 -554.067091654638 -0.030134695484 -554.067544337585 -0.000452682947 -554.067657363979 -0.000113026394 -554.067663289657 -0.000005925678 -554.067761011735 -0.000097722078 -554.067760531377 0.000000480358 -554.067761245664 -0.000000714287 -554.067761274637 -0.000000028973 -554.067761285949 -0.000000011312 -554.067761290354 -0.000000004405 -554.067761290386 -0.000000000031 -554.067761290411 -0.000000000025 -554.067761290 17 5.513237598757e+02 -2.615055333848e+03 8.488574176108e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 2.05D+02 7.21D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 5.24D+01 1.46D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 2.04D-01 6.32D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 8.81D-05 9.17D-04. 44 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.33D-08 1.68D-05. 3 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.75D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 6.58D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.791 0.690 107.245 9.079 -7.838 66.794 226.700 8.760 225.712 27.381 -20.974 116.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT738.500S Wed Jan 3 14:15:04 2018 -18.75617 -18.73671 -14.04395 -10.02708 -9.95775 -9.92183 -9.90908 -9.90356 -9.90321 -9.90128 -9.90019 -9.89376 -0.96742 -0.91206 -0.84877 -0.77206 -0.71560 -0.67281 -0.66819 -0.59589 -0.55331 -0.54138 -0.51770 -0.50482 -0.46287 -0.44818 -0.43892 -0.40629 -0.39395 -0.39045 -0.38183 -0.36935 -0.36520 -0.35505 -0.33370 -0.31284 -0.30034 -0.29473 -0.27221 -0.25156 -0.22400 -0.22059 -0.21779 -0.20257 -0.04504 -0.03497 -0.02979 0.03661 0.07565 0.09534 0.09636 0.10121 0.10628 0.12583 0.13330 0.14077 0.14864 0.15256 0.16973 0.17709 0.18412 0.19979 0.20667 0.21187 0.22831 0.24671 0.26347 0.27917 0.28273 0.29077 0.29950 0.32292 0.32484 0.33525 0.34419 0.35000 0.36249 0.37380 0.37835 0.38834 0.40394 0.40899 0.41099 0.41761 0.42981 0.43508 0.44768 0.46953 0.47506 0.49322 0.49597 0.50178 0.53852 0.56133 0.56972 0.60501 0.62813 0.63552 0.65826 0.67000 0.69065 0.72776 0.76303 0.77592 0.79540 0.81691 0.83574 0.88683 0.91152 0.91673 0.92211 0.94034 0.95983 0.99884 1.03465 1.04222 1.05295 1.08481 1.09614 1.13060 1.15772 1.17887 1.22680 1.27051 1.30469 1.33571 1.36003 1.49392 1.64749 1.74458 22.30398 22.41509 22.53626 22.56104 22.59665 22.63761 22.66316 22.68741 22.78300 31.42853 41.52224 41.55736 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 O O N C C C C C C C C C H H H H H H H H H H H -0.481230 -0.297979 -0.610833 -0.182797 0.429955 -0.575380 -0.396221 -0.414706 0.282721 -0.219822 -0.231538 -0.242101 0.209914 0.231439 0.273178 0.288260 0.224292 0.224209 0.222643 0.375901 0.225935 0.341024 0.323137 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.105329 -0.297979 0.053327 0.027117 0.429955 -0.070763 -0.107961 -0.190414 0.282721 0.004388 -0.008895 -0.016166 0.00000 6.11257838e-01 -2.01787007e+00 -6.93231752e-01 1.42791065e+02 6.89845663e-01 1.07245465e+02 9.07866426e+00 -7.83756680e+00 6.67935062e+01 -4.5703 -0.0005 0.0002 0.0005 2.4356 10.7320 34.7010 53.1884 83.4977 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 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1.3307 1.1711 1.2643 3.8092 6.5067 1.4969 1.1578 2.1857 2.4137 1.9661 6.2512 5.8433 2.0812 1.0835 1.0595 1.1010 1.0878 1.0864 1.0928 1.0984 1.0959 1.0654 1.0452 1.1042 0.0028 0.0105 0.0132 0.0210 0.1282 0.1794 0.1823 0.3464 0.3342 0.2868 0.2674 0.3413 0.2804 0.3404 0.4454 1.4305 0.6860 0.5792 0.3038 0.5424 0.6068 1.5971 1.2846 0.5433 1.1817 0.7763 0.7706 3.5044 0.8014 1.6615 1.3051 2.8111 1.2501 1.1843 0.8571 0.9414 1.0451 1.8827 1.0867 1.2454 1.1789 1.3038 4.2547 7.3769 1.7588 1.3790 2.6630 3.1319 2.9104 9.3669 8.9853 3.2714 5.4731 5.5877 6.0556 6.1731 6.2476 6.3392 6.4490 6.5071 7.0067 7.6041 8.7623 4.6896 2.2646 2.3144 3.1901 9.0305 8.9947 1.3682 7.7869 1.9007 0.4809 2.0366 10.7184 41.3298 113.5052 90.2589 0.1281 32.6683 24.4259 196.5955 68.4863 68.9386 3.4299 3.9926 0.3385 11.2991 4.2947 0.4261 0.0890 2.5531 21.7121 9.8154 19.7182 8.7392 6.0151 0.9779 8.2687 9.8377 35.4536 1.4892 104.8786 2.7260 28.9272 147.6873 14.4264 93.4397 39.7869 13.6154 17.7214 58.8405 0.6509 3.8032 265.7911 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