Gaussian 09 GINC-KIMIK2124 CBGUSER 000076537 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11417.inp" -scrdir="/scratch/" chk=000076537.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 12 9 21 10 22 4 5 9 6 10 7 13 14 8 15 16 8 17 18 11 12 12 19 20 1.3646 0.969 1.3646 0.9691 1.4062 1.5093 1.4034 1.5092 1.4034 1.4971 1.0969 1.0969 1.4972 1.0969 1.0969 1.3385 1.0864 1.0864 1.3945 1.3945 1.3919 1.0866 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 6 3 3 3 7 7 13 4 4 4 8 8 15 5 5 8 6 6 7 1 1 3 2 2 4 9 9 12 10 10 11 1 2 3 3 3 4 4 4 5 5 5 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 21 22 5 9 9 6 10 10 7 13 14 13 14 14 8 15 16 15 16 16 8 17 17 7 18 18 3 11 11 4 12 12 12 19 19 11 20 20 111.5309 111.5269 121.5985 119.4182 118.9832 121.6005 119.4182 118.9812 114.9757 109.0852 109.077 107.4179 107.4211 108.7003 114.979 109.0861 109.0861 107.4206 107.4116 108.6928 123.4258 117.4704 119.1038 123.4205 117.4758 119.1038 120.8165 118.5606 120.6228 120.8291 118.5536 120.6172 119.9548 120.3923 119.6529 119.9686 120.3822 119.6492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 21 21 22 22 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 10 10 10 3 3 6 6 3 3 13 13 14 14 4 4 15 15 16 16 5 5 17 17 1 1 3 3 2 2 4 4 9 9 19 19 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 9 9 10 10 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 3 11 4 12 6 10 6 10 7 13 14 7 13 14 1 11 1 11 8 15 16 8 15 16 2 12 2 12 8 17 8 17 8 17 7 18 7 18 7 18 6 18 6 18 12 19 12 19 11 20 11 20 10 20 10 20 -0.0494 179.9888 -0.0204 179.9939 0.0011 179.9824 -179.9858 -0.0045 0.0112 120.7139 -120.6897 179.9981 -59.2991 59.2972 -179.9659 -0.0049 0.0469 -179.9921 -0.0179 120.6914 -120.7154 -179.9992 -59.2899 59.3032 -179.9761 0.0093 0.0056 179.991 -0.0058 179.9879 -121.618 58.3756 121.5984 -58.408 0.0239 -179.9901 -121.5938 58.3923 121.6348 -58.3792 -0.0124 -179.9982 179.9941 0.0083 179.9715 -0.0285 0.0095 -179.9905 179.981 -0.0251 -0.0047 179.9892 -0.0047 -179.9986 179.9953 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4099 LenP2D= 14728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.82D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00722 0.01056 0.01293 0.01535 0.01585 0.01692 0.01891 0.02094 0.02104 0.02111 0.02160 0.02160 0.02166 0.02174 0.02183 0.03922 0.04720 0.06647 0.06739 0.10316 0.10381 0.11212 0.11408 0.13661 0.16000 0.16000 0.16000 0.16011 0.17421 0.20759 0.21994 0.22489 0.22787 0.24531 0.25000 0.25000 0.25127 0.30406 0.30947 0.32265 0.32711 0.34022 0.34025 0.34029 0.34103 0.35210 0.35223 0.35236 0.35328 0.40676 0.41219 0.41900 0.45873 0.45924 0.46857 0.49392 0.52027 0.53571 0.53822 0.57085 RFO step: Lambda=-3.07786150D-06. 1 2 0.00046006 0.00000031 0.00000019 0.00000008 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 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 D53 D54 D55 D56 2.67091 1.86859 2.67091 1.86858 2.68109 2.88057 2.68718 2.88057 2.68718 2.85833 2.10665 2.10666 2.85833 2.10665 2.10665 2.55876 2.07481 2.07481 2.66453 2.66453 2.65783 2.06649 2.06649 1.94156 1.94156 2.12948 2.07793 2.07578 2.12948 2.07792 2.07578 1.99382 1.92078 1.92080 1.89023 1.89021 1.84144 1.99382 1.92078 1.92080 1.89023 1.89021 1.84144 2.15988 2.03401 2.08930 2.15988 2.03400 2.08930 2.13780 2.02780 2.11759 2.13779 2.02780 2.11759 2.08767 2.07795 2.11756 2.08767 2.07795 2.11757 -0.00046 3.14118 -0.00030 3.14134 0.00006 -3.14154 -3.14154 0.00004 0.00005 2.13056 -2.13044 -3.14153 -1.01102 1.01117 -3.14158 -0.00004 0.00000 3.14154 -0.00014 2.13037 -2.13063 3.14146 -1.01121 1.01097 -3.14157 -0.00002 0.00001 3.14156 -0.00009 3.14151 -2.14725 0.99435 2.14708 -0.99451 0.00011 -3.14148 -2.14705 0.99455 2.14727 -0.99432 0.00000 -3.14159 3.14159 0.00000 3.14156 -0.00004 0.00001 -3.14159 3.14155 -0.00002 0.00000 -3.14158 0.00001 3.14158 -3.14157 0.00000 0.00034 -0.00034 0.00034 -0.00033 0.00067 -0.00017 -0.00031 -0.00017 -0.00031 -0.00006 -0.00017 -0.00017 -0.00006 -0.00017 -0.00017 0.00007 -0.00011 -0.00011 0.00001 0.00001 -0.00014 -0.00006 -0.00006 0.00002 0.00002 -0.00011 -0.00014 0.00025 -0.00011 -0.00014 0.00025 0.00013 -0.00005 -0.00005 -0.00006 -0.00006 0.00009 0.00013 -0.00005 -0.00005 -0.00006 -0.00006 0.00009 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00003 -0.00006 -0.00011 0.00017 -0.00006 -0.00011 0.00017 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -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 0.00130 0.00026 0.00130 0.00026 0.00005 -0.00039 -0.00059 -0.00039 -0.00059 -0.00038 0.00001 0.00001 -0.00038 0.00001 0.00001 -0.00027 -0.00013 -0.00013 -0.00010 -0.00010 -0.00017 -0.00014 -0.00014 -0.00058 -0.00058 -0.00007 -0.00031 0.00038 -0.00007 -0.00031 0.00038 0.00008 0.00017 0.00018 -0.00006 -0.00007 -0.00035 0.00008 0.00017 0.00017 -0.00006 -0.00006 -0.00034 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00027 -0.00041 0.00068 -0.00027 -0.00041 0.00068 -0.00037 -0.00046 0.00082 -0.00037 -0.00045 0.00082 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00010 -0.00011 0.00000 0.00010 -0.00011 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00011 -0.00011 0.00000 0.00011 -0.00010 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00023 -0.00022 0.00024 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00023 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00077 0.00007 -0.00077 0.00167 -0.00028 -0.00033 -0.00028 -0.00033 0.00012 -0.00047 -0.00047 0.00012 -0.00047 -0.00047 0.00032 -0.00018 -0.00019 0.00011 0.00011 -0.00024 -0.00006 -0.00006 0.00012 0.00011 -0.00031 -0.00040 0.00072 -0.00031 -0.00040 0.00072 0.00044 -0.00043 -0.00044 -0.00030 -0.00030 0.00108 0.00045 -0.00043 -0.00043 -0.00031 -0.00030 0.00108 -0.00013 0.00028 -0.00015 -0.00013 0.00029 -0.00015 -0.00005 -0.00044 0.00049 -0.00005 -0.00045 0.00049 -0.00009 0.00005 0.00005 -0.00009 0.00004 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00043 0.00038 -0.00002 -0.00043 0.00038 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00039 0.00042 0.00002 -0.00039 0.00042 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00051 0.00049 -0.00046 -0.00047 -0.00002 -0.00002 0.00046 0.00046 -0.00049 -0.00050 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00137 -0.00051 0.00137 -0.00051 0.00172 -0.00067 -0.00092 -0.00067 -0.00093 -0.00026 -0.00046 -0.00046 -0.00026 -0.00046 -0.00046 0.00006 -0.00031 -0.00031 0.00001 0.00001 -0.00041 -0.00021 -0.00020 -0.00046 -0.00047 -0.00039 -0.00071 0.00110 -0.00039 -0.00071 0.00110 0.00052 -0.00026 -0.00026 -0.00036 -0.00036 0.00074 0.00052 -0.00026 -0.00026 -0.00037 -0.00036 0.00074 -0.00014 0.00026 -0.00012 -0.00014 0.00026 -0.00012 -0.00032 -0.00085 0.00117 -0.00031 -0.00085 0.00117 -0.00046 -0.00041 0.00087 -0.00046 -0.00041 0.00087 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00033 0.00026 -0.00003 -0.00033 0.00027 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00028 0.00031 0.00002 -0.00028 0.00032 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00028 0.00027 -0.00022 -0.00023 -0.00002 -0.00003 0.00022 0.00022 -0.00027 -0.00027 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 2.67228 1.86808 2.67228 1.86808 2.68281 2.87990 2.68626 2.87990 2.68626 2.85807 2.10619 2.10620 2.85807 2.10619 2.10620 2.55881 2.07450 2.07450 2.66453 2.66453 2.65742 2.06628 2.06628 1.94109 1.94110 2.12910 2.07721 2.07687 2.12910 2.07721 2.07687 1.99435 1.92053 1.92054 1.88987 1.88984 1.84218 1.99435 1.92052 1.92054 1.88987 1.88985 1.84218 2.15974 2.03427 2.08918 2.15974 2.03426 2.08918 2.13748 2.02695 2.11876 2.13748 2.02695 2.11876 2.08721 2.07754 2.11844 2.08721 2.07754 2.11844 -0.00043 3.14120 -0.00028 3.14134 0.00007 -3.14153 -3.14154 0.00004 0.00002 2.13023 -2.13018 -3.14156 -1.01134 1.01144 -3.14159 -0.00003 -0.00001 3.14154 -0.00012 2.13009 -2.13032 3.14148 -1.01149 1.01129 -3.14158 -0.00002 0.00000 3.14156 -0.00006 3.14153 -2.14697 0.99462 2.14686 -0.99474 0.00009 -3.14151 -2.14682 0.99477 2.14701 -0.99459 0.00000 -3.14159 -3.14159 0.00001 3.14156 -0.00003 0.00001 -3.14159 3.14156 -0.00002 -0.00001 -3.14159 0.00001 -3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000670 0.000121 0.001402 0.000460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.932949e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 12 9 21 10 22 4 5 9 6 10 7 13 14 8 15 16 8 17 18 11 12 12 19 20 1.4134 0.9888 1.4134 0.9888 1.4188 1.5243 1.422 1.5243 1.422 1.5126 1.1148 1.1148 1.5126 1.1148 1.1148 1.354 1.0979 1.0979 1.41 1.41 1.4065 1.0935 1.0935 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 10 4 4 5 3 3 6 3 3 3 7 7 13 4 4 4 8 8 15 5 5 8 6 6 7 1 1 3 2 2 4 9 9 12 10 10 11 1 2 3 3 3 4 4 4 5 5 5 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 21 22 5 9 9 6 10 10 7 13 14 13 14 14 8 15 16 15 16 16 8 17 17 7 18 18 3 11 11 4 12 12 12 19 19 11 20 20 111.2431 111.2434 122.0104 119.0564 118.9332 122.0104 119.0563 118.9333 114.2378 110.0527 110.0537 108.3023 108.3008 105.5066 114.2377 110.0525 110.0536 108.3025 108.3008 105.5068 123.7518 116.54 119.7082 123.7519 116.5399 119.7082 122.4866 116.1845 121.3289 122.4863 116.1846 121.3291 119.6149 119.0576 121.3275 119.6144 119.0578 121.3278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 21 21 22 22 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 10 10 10 3 3 6 6 3 3 13 13 14 14 4 4 15 15 16 16 5 5 17 17 1 1 3 3 2 2 4 4 9 9 19 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 9 9 10 10 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 3 11 4 12 6 10 6 10 7 13 14 7 13 14 1 11 1 11 8 15 16 8 15 16 2 12 2 12 8 17 8 17 8 17 7 18 7 18 7 18 6 18 6 18 12 19 12 19 11 20 11 20 10 20 10 -0.0264 179.9762 -0.0169 179.9853 0.0036 -179.9969 -179.9972 0.0023 0.003 122.0724 -122.0652 -179.9963 -57.9269 57.9356 -179.9993 -0.0021 0.0 179.9972 -0.0081 122.0613 -122.0762 179.9924 -57.9382 57.9243 -179.9989 -0.0012 0.0007 179.9983 -0.0049 179.9953 -123.0283 56.9719 123.0185 -56.9813 0.0064 -179.9936 -123.0168 56.9833 123.0298 -56.9702 0.0001 -180.0 -180.0001 -0.0002 179.9981 -0.0025 0.0007 -179.9999 179.9976 -0.0014 -0.0002 -179.9991 0.0004 -180.0006 -179.999 -DE/DX = 0.0|-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|-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 0 152.1058 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513200 0.000000 2.406999 3.680633 0.000000 3.680531 2.407156 1.406200 0.000000 2.837624 4.952370 1.509263 2.545451 0.000000 4.952165 2.837803 2.545400 1.509178 2.987800 0.000000 4.327429 5.109578 2.535227 2.882609 1.497124 2.498100 0.000000 5.109422 4.327644 2.882656 2.535225 2.498136 1.497152 1.338500 0.000000 1.364606 4.149136 1.403352 2.425981 2.509953 3.823583 3.826366 4.285868 0.000000 4.149134 1.364614 2.425981 1.403352 3.823649 2.509853 4.285820 3.826347 2.784800 0.000000 2.372017 3.646935 2.430610 2.804514 3.800795 4.313272 4.965672 5.149876 1.394532 2.412708 0.000000 3.646904 2.371905 2.804377 2.430511 4.313222 3.800621 5.149727 4.965571 2.412572 1.394496 1.391900 0.000000 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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 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 C 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 1.13220 0.85954 0.94342 0.87871 1.13686 1.03962 1.31748 0.32347 0.25282 0.52749 1.13220 0.85954 0.94344 0.87877 1.13680 1.03956 1.31748 0.32355 0.25280 0.52747 1.17425 0.81386 0.74348 0.39452 0.89466 0.91457 0.82351 -0.06357 -0.10259 0.25121 1.17425 0.81386 0.74349 0.39447 0.89468 0.91458 0.82351 -0.06359 -0.10274 0.25119 1.17415 0.81419 0.72109 0.67911 0.88463 0.91328 0.92777 0.08822 0.21233 0.16706 1.17415 0.81419 0.72109 0.67910 0.88465 0.91329 0.92777 0.08823 0.21236 0.16708 1.17440 0.81410 0.75087 0.49628 0.90709 0.93134 0.76705 0.09561 0.04075 0.25349 1.17440 0.81410 0.75087 0.49630 0.90709 0.93134 0.76704 0.09561 0.04077 0.25349 1.17431 0.81392 0.76865 0.29554 0.97545 0.76885 0.84200 -0.00038 0.04532 0.19559 1.17431 0.81392 0.76865 0.29549 0.97545 0.76887 0.84201 -0.00021 0.04529 0.19561 1.17430 0.81411 0.74852 0.52433 0.93128 0.92726 0.79326 0.13662 0.05826 0.25306 1.17430 0.81411 0.74852 0.52434 0.93127 0.92727 0.79325 0.13658 0.05815 0.25306 0.51370 0.25400 0.51367 0.25398 0.51370 0.25394 0.51368 0.25401 0.52037 0.25742 0.52037 0.25742 0.51529 0.23164 0.51527 0.23169 0.49459 0.13684 0.49450 0.13692 3.7673 0.0006 -0.0006 3.7673 -67.3649 -65.4929 -73.4400 0.0004 -0.0004 0.0044 1.4010 3.2730 -4.6741 0.0004 -0.0004 0.0044 -10.9123 0.0129 -0.0006 38.5717 -0.0043 0.0024 -1.7469 -0.0011 -0.0007 -0.0036 -1218.0893 -1032.7833 -89.6317 0.0261 -0.0013 0.0032 0.0200 -0.0072 -0.0031 -430.9458 -265.2120 -195.0843 0.0081 0.0022 0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.621719 0.000000 2.485697 3.762263 0.000000 3.762265 2.485695 1.418774 0.000000 2.922029 5.059542 1.524332 2.574736 0.000000 5.059544 2.922026 2.574736 1.524333 3.034789 0.000000 4.426108 5.215593 2.550389 2.902681 1.512564 2.529242 0.000000 5.215595 4.426104 2.902680 2.550389 2.529241 1.512563 1.354036 0.000000 1.413385 4.211715 1.421994 2.448398 2.538301 3.865284 3.861495 4.324634 0.000000 4.211713 1.413386 2.448398 1.421995 3.865284 2.538304 4.324636 3.861497 2.800011 0.000000 2.396778 3.694763 2.468847 2.844407 3.848504 4.367986 5.019091 5.205350 1.410006 2.434381 0.000000 3.694764 2.396780 2.844411 2.468851 4.367989 3.848509 5.205355 5.019095 2.434387 1.410006 1.406461 0.000000 2.861986 5.729847 2.175242 3.309112 1.114789 3.813726 2.142342 3.244147 2.827177 4.501712 4.168007 4.851478 0.000000 2.862115 5.729833 2.175258 3.309087 1.114795 3.813623 2.142328 3.244082 2.827253 4.501728 4.168092 4.851538 1.774831 0.000000 5.729779 2.862128 3.309049 2.175241 3.813611 1.114792 3.244090 2.142347 4.501669 2.827254 4.851482 4.168068 4.728663 4.382812 0.000000 5.729902 2.861964 3.309147 2.175257 3.813736 1.114793 3.244142 2.142326 4.501768 2.827178 4.851524 4.168035 4.383101 4.728681 1.774833 0.000000 5.086228 6.292813 3.540991 4.000458 2.231013 3.519833 1.097945 2.124246 4.750209 5.422446 5.995067 6.275019 2.547433 2.547468 4.146541 4.146570 0.000000 6.292815 5.086223 4.000456 3.540990 3.519832 2.231011 2.124246 1.097945 5.422444 4.750210 6.275013 5.995070 4.146582 4.146527 2.547502 2.547399 2.442281 0.000000 2.583760 4.579868 3.449110 3.937657 4.701927 5.461446 5.982770 6.263996 2.163725 3.435663 1.093539 2.184785 4.894660 4.894762 5.925059 5.925111 6.906950 7.342895 0.000000 4.579867 2.583767 3.937660 3.449114 5.461447 4.701932 6.264000 5.982774 3.435667 2.163727 2.184786 1.093538 5.925057 5.925121 4.894745 4.894682 7.342899 6.906952 2.543591 0.000000 0.988817 6.101025 2.550596 3.956357 2.423884 5.043940 3.919326 4.908254 1.997042 4.694743 3.242402 4.425046 2.217965 2.217775 5.759819 5.760087 4.413326 5.934939 3.557208 5.390081 0.000000 6.101024 0.988813 3.956356 2.550594 5.043938 2.423884 4.908254 3.919326 4.694743 1.997043 4.425042 3.242403 5.759936 5.759969 2.218079 2.217659 5.934938 4.413325 5.390079 3.557212 6.447272 0.000000 1.1492578 1.0373267 0.5489741 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 4278 NPrTT= 22018 LenC2= 4093 LenP2D= 14631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.21D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.572454352196 -536.644593644460 -0.072139292265 -536.779904303769 -0.135310659309 -536.782924504368 -0.003020200600 -536.788359813686 -0.005435309318 -536.788851137228 -0.000491323542 -536.788863782040 -0.000012644812 -536.788868149113 -0.000004367073 -536.788830932337 0.000037216776 -536.788831384785 -0.000000452449 -536.788831371537 0.000000013249 -536.788831404907 -0.000000033370 -536.788831406758 -0.000000001851 -536.788831406853 -0.000000000095 -536.788831406874 -0.000000000020 -536.788831406872 0.000000000002 -536.788831407 16 5.349203325325e+02 -2.606741156505e+03 8.578523387219e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48215288e+00 2.16808080e-04 -2.24850237e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019586685 -0.028527742 -0.000013681 -0.019410106 0.028580987 0.000003328 0.007638221 0.008357769 -0.000010076 0.007620067 -0.008346932 -0.000025620 -0.000675430 0.004085908 -0.000019333 -0.000607031 -0.004059492 0.000052533 0.001151208 -0.005782024 0.000008144 0.001124167 0.005773587 -0.000021802 0.002619016 0.017499399 0.000046407 0.002621790 -0.017524979 -0.000006379 -0.010146839 -0.003865973 -0.000006883 -0.010246544 0.003886219 0.000005923 0.000803575 -0.010180338 0.005959229 0.000806071 -0.010159044 -0.005937675 0.000803645 0.010176530 -0.005976980 0.000792674 0.010161964 0.005943177 0.005779643 -0.005404556 -0.000001287 0.005774707 0.005408040 0.000005114 -0.002890078 -0.004673869 0.000001842 -0.002867750 0.004655393 -0.000006426 0.014524089 -0.009132302 -0.000004401 0.014371592 0.009071456 0.000004846 0.028580987 0.008653265 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.797316694050 -536.797338014923 -0.000021320873 -536.797343691698 -0.000005676774 -536.797355573012 -0.000011881315 -536.797356124884 -0.000000551871 -536.797356161966 -0.000000037082 -536.797356164589 -0.000000002623 -536.797356164645 -0.000000000056 -536.797356164655 -0.000000000010 -536.797356164658 -0.000000000003 -536.797356165 10 5.341401857102e+02 -2.585606032361e+03 8.477975838137e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 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= 9870 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 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 -18.786178 -18.786175 -9.956381 -9.956353 -9.923035 -9.923026 -9.918180 -9.917891 -9.913754 -9.913216 -9.899491 -9.899162 -0.963198 -0.962293 -0.787885 -0.744914 -0.702843 -0.678701 -0.654316 -0.594830 -0.560955 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2.619122 3.065299 2.571589 2.477737 1.883316 2.584376 2.779186 2.317370 2.828400 2.768903 2.928975 2.961335 3.082892 2.821480 2.913503 3.054366 2.587170 2.535098 2.586225 2.609470 2.632621 3.075464 2.955071 2.576373 2.998380 2.811735 2.756302 2.855215 2.893197 5.068843 5.080339 57.410230 57.399034 57.410693 57.405745 57.412251 57.395470 57.394290 57.400718 57.386147 57.385990 105.847333 105.843418 5.341401857102D+02 PT451.200S 2017-06-10T05:00:30.000+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 O O C C C C C C C C C C H H H H H H H H H H -0.411601 -0.411610 0.156096 0.156316 -0.581834 -0.581906 -0.230980 -0.231016 0.120746 0.120617 -0.360991 -0.360841 0.232301 0.232346 0.232356 0.232312 0.222209 0.222213 0.253078 0.253040 0.368571 0.368578 0.00000 -9.92303 -9.91818 -9.91789 -9.91375 -9.91322 -9.89949 -9.89916 -0.96320 -0.96229 -0.78788 -0.74491 -0.70284 -0.67870 -0.65432 -0.59483 -0.56096 -0.55234 -0.49939 -0.48088 -0.46537 -0.44239 -0.41689 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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 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 -18.78618 -18.78618 -9.95638 -9.95635 -9.92304 -9.92303 -9.91818 -9.91789 -9.91375 -9.91322 -9.89949 -9.89916 -0.96320 -0.96229 -0.78788 -0.74491 -0.70284 -0.67870 -0.65432 -0.59483 -0.56096 -0.55234 -0.49939 -0.48088 -0.46537 -0.44239 -0.41689 -0.41474 -0.38939 -0.38460 -0.37166 -0.35962 -0.35052 -0.34836 -0.32681 -0.32270 -0.31513 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-1.60486 -2.02971 0.35726 0.01093 -0.64179 0.00047 -0.83279 0.28338 0.29726 0.29485 -0.13453 0.68117 -0.33115 0.32031 -0.22648 0.14760 0.36082 -0.00948 -0.07038 0.03788 -0.04053 0.00594 -0.01953 0.01716 -0.02284 0.02858 0.03120 -0.01994 -0.00988 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 C 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 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 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1.12318 1.01097 1.32004 0.33606 0.26604 0.53645 1.17430 0.81389 0.74271 0.42224 0.88783 0.90393 0.81724 -0.07715 -0.14048 0.25074 1.17430 0.81389 0.74271 0.42224 0.88783 0.90393 0.81724 -0.07715 -0.14047 0.25074 1.17421 0.81421 0.71880 0.70051 0.87451 0.90287 0.91846 0.09526 0.21283 0.17233 1.17421 0.81421 0.71880 0.70051 0.87451 0.90287 0.91846 0.09526 0.21283 0.17233 1.17443 0.81414 0.75066 0.51008 0.89959 0.92245 0.76334 0.09285 0.03379 0.25675 1.17443 0.81414 0.75066 0.51008 0.89959 0.92246 0.76334 0.09285 0.03380 0.25675 1.17440 0.81394 0.76525 0.35894 0.96228 0.74717 0.83422 0.00635 0.03434 0.20689 1.17440 0.81394 0.76525 0.35894 0.96228 0.74717 0.83422 0.00635 0.03434 0.20689 1.17434 0.81412 0.74899 0.54005 0.92506 0.92054 0.78573 0.13032 0.06543 0.25289 1.17434 0.81412 0.74899 0.54005 0.92506 0.92054 0.78573 0.13033 0.06543 0.25289 0.50703 0.26407 0.50703 0.26410 0.50703 0.26406 0.50704 0.26411 0.51527 0.26889 0.51527 0.26889 0.51138 0.23685 0.51138 0.23685 0.48619 0.14929 0.48619 0.14929 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 O O C C C C C C C C C C H H H H H H H H H H -0.431309 -0.431310 0.204742 0.204737 -0.583989 -0.583987 -0.218096 -0.218095 0.096222 0.096226 -0.357465 -0.357469 0.228898 0.228862 0.228905 0.228854 0.215846 0.215846 0.251767 0.251768 0.364525 0.364525 0.00000 1.47384493e+00 1.94839045e-05 -1.73590356e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7461 0.0000 -0.0004 3.7461 -67.6050 -64.7522 -74.1839 0.0000 -0.0001 0.0041 1.2420 4.0948 -5.3369 0.0000 -0.0001 0.0041 -10.3184 -0.0009 0.0032 40.4987 -0.0023 0.0035 -1.8309 -0.0010 -0.0030 0.0000 -1252.2641 -1049.9014 -91.1750 0.0007 0.0093 -0.0028 0.0279 0.0043 -0.0216 -445.5195 -273.3185 -203.6195 -0.0087 0.0027 -0.0011 0 -536.7973562 2.201E-9 2.952E-4 0.9234228,3.0444166,-3.9678394,-0.0000048,-0.0000429,0.0030816 C01 [X(C10H10O2)] 1.4738449 0.0000195 -0.0001736 @ 0.000281182 -0.000464759 -0.000001071 0.000277179 0.000463020 0.000000568 -0.000111950 -0.001265317 -0.000000620 -0.000112819 0.001264825 0.000000780 -0.000044821 -0.000036357 -0.000000005 -0.000046259 0.000036203 -0.000000822 0.000071414 -0.000255357 -0.000000456 0.000071891 0.000255695 0.000000276 0.000250371 0.000773710 0.000000661 0.000251721 -0.000771968 -0.000000880 -0.000138992 0.000055726 -0.000000278 -0.000136118 -0.000056672 -0.000000444 -0.000000001 0.000190759 -0.000068455 -0.000000481 0.000190400 0.000068971 0.000000241 -0.000190842 0.000069613 -0.000000189 -0.000190328 -0.000068444 -0.000075694 0.000082794 0.000000016 -0.000075556 -0.000082913 -0.000000412 0.000079727 -0.000006426 0.000000133 0.000079087 0.000006807 0.000000423 -0.000311522 0.000129004 0.000000646 -0.000308411 -0.000128006 -0.000000202 152.1058 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000076537 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16839.inp" -scrdir="/scratch/" chk=000076537-Freq.chk nprocshared=8 mem=31GB #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 000076537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001265 0.000295 0.002076 0.000757 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.612039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.8709493811 140 328 140 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.621718 0.000000 2.485697 3.762263 0.000000 3.762265 2.485695 1.418774 0.000000 2.922028 5.059541 1.524331 2.574736 0.000000 5.059544 2.922027 2.574737 1.524333 3.034789 0.000000 4.426107 5.215594 2.550389 2.902681 1.512564 2.529242 0.000000 5.215594 4.426104 2.902679 2.550388 2.529241 1.512563 1.354036 0.000000 1.413385 4.211714 1.421994 2.448398 2.538300 3.865285 3.861495 4.324633 0.000000 4.211713 1.413386 2.448398 1.421996 3.865284 2.538305 4.324636 3.861497 2.800011 0.000000 2.396777 3.694763 2.468847 2.844408 3.848504 4.367986 5.019091 5.205349 1.410006 2.434381 0.000000 3.694764 2.396780 2.844411 2.468851 4.367988 3.848509 5.205354 5.019094 2.434386 1.410006 1.406461 0.000000 2.861985 5.729847 2.175241 3.309112 1.114790 3.813727 2.142343 3.244147 2.827176 4.501712 4.168006 4.851477 0.000000 2.862114 5.729833 2.175258 3.309087 1.114795 3.813624 2.142328 3.244082 2.827253 4.501728 4.168092 4.851538 1.774831 0.000000 5.729779 2.862128 3.309049 2.175241 3.813611 1.114792 3.244091 2.142347 4.501669 2.827255 4.851481 4.168067 4.728663 4.382813 0.000000 5.729902 2.861965 3.309147 2.175256 3.813736 1.114793 3.244142 2.142327 4.501767 2.827178 4.851523 4.168035 4.383101 4.728681 1.774834 0.000000 5.086227 6.292813 3.540990 4.000457 2.231013 3.519833 1.097944 2.124245 4.750209 5.422446 5.995067 6.275018 2.547433 2.547468 4.146541 4.146570 0.000000 6.292814 5.086224 4.000456 3.540989 3.519832 2.231011 2.124246 1.097945 5.422443 4.750211 6.275013 5.995070 4.146582 4.146527 2.547503 2.547400 2.442281 0.000000 2.583760 4.579868 3.449111 3.937658 4.701927 5.461447 5.982771 6.263996 2.163726 3.435663 1.093540 2.184785 4.894659 4.894762 5.925060 5.925111 6.906950 7.342895 0.000000 4.579866 2.583766 3.937659 3.449114 5.461447 4.701932 6.264000 5.982773 3.435667 2.163726 2.184786 1.093538 5.925056 5.925120 4.894744 4.894681 7.342898 6.906952 2.543591 0.000000 0.988816 6.101024 2.550595 3.956357 2.423884 5.043940 3.919326 4.908253 1.997041 4.694743 3.242401 4.425045 2.217964 2.217775 5.759819 5.760086 4.413326 5.934938 3.557208 5.390080 0.000000 6.101024 0.988813 3.956355 2.550594 5.043938 2.423883 4.908253 3.919325 4.694743 1.997043 4.425042 3.242403 5.759936 5.759969 2.218078 2.217659 5.934938 4.413324 5.390080 3.557212 6.447271 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:7,8,5,6,11,12,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22OOC3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s3;s2s4;s9;s10s11;s5;s5;s6;s6;s7;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1492580 1.0373269 0.5489742 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= 4278 NPrTT= 22018 LenC2= 4093 LenP2D= 14631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.21D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.594562513482 -536.654313522586 -0.059751009105 -536.784645913169 -0.130332390583 -536.789551346276 -0.004905433107 -536.796730801744 -0.007179455468 -536.797386985598 -0.000656183855 -536.797404308621 -0.000017323023 -536.797410127155 -0.000005818534 -536.797355727566 0.000054399589 -536.797356133180 -0.000000405613 -536.797356118421 0.000000014759 -536.797356162130 -0.000000043709 -536.797356164880 -0.000000002751 -536.797356164953 -0.000000000073 -536.797356165007 -0.000000000054 -536.797356165012 -0.000000000005 -536.797356165 16 5.341401886962e+02 -2.585606125022e+03 8.477976307799e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 4160749568 MDV= 4111956598 LenX= 4111956598 LenY= 4111936557 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 3.20D+02 1.11D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 8.05D+01 1.84D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 2.59D-01 8.05D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 2.48D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 3.63D-08 2.74D-05. 8 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 3.44D-12 2.30D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 1.30D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 322 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.446 0.000 138.053 -0.001 -0.004 53.449 228.099 0.000 303.490 -0.004 -0.009 83.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT573.400S 2017-06-10T05:03:10.000+02:00 -18.78618 -18.78618 -9.95638 -9.95635 -9.92304 -9.92303 -9.91818 -9.91789 -9.91375 -9.91322 -9.89949 -9.89916 -0.96320 -0.96229 -0.78788 -0.74491 -0.70284 -0.67870 -0.65432 -0.59483 -0.56096 -0.55234 -0.49939 -0.48088 -0.46537 -0.44239 -0.41689 -0.41474 -0.38939 -0.38460 -0.37166 -0.35962 -0.35052 -0.34836 -0.32681 -0.32270 -0.31513 -0.30129 -0.28317 -0.25467 -0.23260 -0.21137 -0.17356 -0.03731 -0.01921 -0.01347 0.02945 0.03108 0.09348 0.09796 0.10036 0.10546 0.13955 0.14075 0.14524 0.14591 0.16061 0.16577 0.17135 0.19388 0.20014 0.20408 0.21587 0.25101 0.25649 0.26772 0.28541 0.29158 0.30003 0.30219 0.32884 0.33413 0.33913 0.34823 0.35361 0.37420 0.38364 0.38478 0.39140 0.39385 0.39955 0.40718 0.42066 0.43421 0.43743 0.45672 0.46642 0.48632 0.49276 0.51106 0.51646 0.56427 0.57707 0.58456 0.59763 0.61586 0.64229 0.67347 0.69181 0.72193 0.75129 0.78124 0.79559 0.80266 0.83702 0.87654 0.89398 0.92738 0.94663 0.96953 0.97177 0.97715 0.99521 1.01895 1.03767 1.03968 1.09388 1.12453 1.15863 1.16863 1.18000 1.21116 1.25847 1.30157 1.40461 1.50945 1.67227 1.78023 22.27723 22.46445 22.57494 22.58225 22.60850 22.63257 22.68784 22.70581 22.72837 22.80891 41.50995 41.54338 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 O O C C C C C C C C C C H H H H H H H H H H -0.431308 -0.431310 0.204742 0.204736 -0.583990 -0.583987 -0.218097 -0.218095 0.096222 0.096227 -0.357465 -0.357470 0.228897 0.228862 0.228905 0.228854 0.215846 0.215846 0.251766 0.251768 0.364525 0.364525 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 C C C C C C C C C C -0.066784 -0.066785 0.204742 0.204736 -0.126230 -0.126228 -0.002251 -0.002249 0.096222 0.096227 -0.105699 -0.105702 0.00000 -1.47384537e+00 -5.48070822e-06 1.72633774e-04 1.29445558e+02 -2.36217388e-06 1.38053054e+02 -1.30590831e-03 -4.15341643e-03 5.34485454e+01 -15.7886 -14.1872 0.0005 0.0010 0.0011 13.6976 89.4093 90.9701 116.0826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 89.4083 90.9392 116.0772 168.1712 193.2774 247.3945 266.7342 313.7656 356.2429 387.2750 454.6574 462.6876 477.9764 480.1807 528.4566 560.7558 652.9110 686.2995 692.9532 719.9652 761.8998 817.1194 920.0175 938.2235 955.1197 956.2804 972.6485 979.4227 988.3801 1035.6476 1122.8027 1128.2776 1152.0169 1181.1407 1203.0059 1206.9031 1209.8051 1271.1212 1300.1842 1334.6229 1338.4507 1379.6794 1410.6372 1444.8939 1456.0103 1461.5729 1478.9954 1617.4502 1623.5462 1704.8047 2904.9702 2905.4658 2932.0644 2932.2309 3104.5638 3135.9755 3160.7121 3181.7092 3584.5929 3585.7992 1.8910 2.4727 1.4682 4.3734 1.4930 5.0144 1.8742 5.5725 4.9549 2.1414 7.6821 6.2017 3.7573 7.0135 3.6669 3.1344 4.9303 1.1790 4.5708 7.2299 5.5604 1.4469 4.1204 1.3656 1.7934 1.4856 3.5767 2.4426 1.4854 2.7352 1.3742 1.8532 1.1425 1.0836 2.6708 1.0789 1.0908 1.4704 3.3205 2.1009 2.2988 1.5445 3.6168 1.5419 1.8665 1.5121 2.1802 7.6648 6.7455 6.5214 1.0577 1.0583 1.0981 1.0981 1.0839 1.0997 1.0882 1.0977 1.0654 1.0656 0.0089 0.0120 0.0117 0.0729 0.0329 0.1808 0.0786 0.3232 0.3705 0.1892 0.9356 0.7822 0.5058 0.9528 0.6033 0.5807 1.2383 0.3272 1.2932 2.2080 1.9017 0.5692 2.0549 0.7083 0.9639 0.8004 1.9936 1.3805 0.8550 1.7285 1.0207 1.3900 0.8934 0.8907 2.2774 0.9260 0.9407 1.3998 3.3072 2.2048 2.4264 1.7322 4.2404 1.8966 2.3313 1.9032 2.8098 11.8144 10.4759 11.1671 5.2590 5.2638 5.5619 5.5625 6.1550 6.3720 6.4049 6.5469 8.0659 8.0727 0.0001 0.3950 75.6284 73.5837 0.0001 4.0406 125.7252 0.3192 0.0000 0.0000 0.3415 1.6319 0.0000 0.8789 38.3283 0.2540 0.3900 69.0206 0.0000 30.0937 14.1852 42.2578 0.4400 0.0000 4.4696 0.0000 36.5700 0.2202 0.0000 2.0320 260.1977 9.7164 18.1917 2.6859 171.3513 1.4459 0.0000 19.4790 7.3929 18.5376 1.7143 0.4067 1.4113 3.3136 89.8068 96.3419 0.0749 2.7676 2.0147 8.3595 3.0870 78.0849 0.0012 45.3252 6.0870 58.5318 4.3478 6.3847 38.1049 6.9600 8 8 6 6 6 6 6 6 6 6 6 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