Gaussian 09 GINC-KIMIK2124 CBGUSER 000036982 EM64L-G09RevD.01 4-May-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 215.0343999999999 0 1 AuxInfo=1/0/N:12,14,8,11,5,6,9,10,3,13,4,7,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s6;s7;s8;s2s9s10;s11s12;s5;s6;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19876.inp" -scrdir="/scratch/" chk=000036982.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 000036982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 7 13 4 5 6 7 8 9 15 10 16 11 12 17 13 18 13 19 14 20 14 21 22 1.7297 1.7209 1.4469 1.3948 1.3949 1.3968 1.3967 1.3949 1.0875 1.3949 1.0874 1.3948 1.3949 1.0878 1.3949 1.0869 1.3948 1.087 1.395 1.0871 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 9 3 3 10 1 1 4 4 4 12 5 5 13 6 6 13 7 7 14 8 8 14 2 2 9 11 11 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 9 15 15 10 16 16 4 11 11 12 17 17 13 18 18 13 19 19 14 20 20 14 21 21 9 10 10 12 22 22 119.989 120.0085 120.0025 121.979 118.2969 119.7241 119.9972 120.9377 119.0651 119.9962 120.9368 119.067 121.8499 118.0104 120.1397 120.1401 121.0053 118.8546 120.0002 119.1985 120.8013 120.0032 119.1968 120.8 120.0005 120.9699 119.0296 120.0035 120.0135 119.983 120.0018 119.9975 120.0007 119.9922 120.0146 119.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 15 15 3 3 16 16 1 1 4 4 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 8 7 8 9 15 9 15 10 16 10 16 1 11 1 11 12 17 12 17 13 18 13 18 13 19 13 19 14 20 14 20 14 21 14 21 2 10 2 10 2 9 2 9 12 22 12 22 11 22 11 22 -89.9684 90.0135 90.0586 -89.9595 -179.9539 0.039 0.0191 -179.988 179.9586 -0.0432 -0.0144 179.9839 -0.012 179.9863 -179.9936 0.0046 -179.987 0.0081 -0.0046 179.9905 -0.0144 179.9807 179.9926 -0.0124 0.0049 -179.9967 -179.9934 0.0051 179.9984 -0.0061 0.0 179.9955 0.0 179.9966 -179.9952 0.0014 179.957 0.0049 -0.0379 -179.9901 -179.9523 -0.0001 0.0493 -179.9986 -0.0048 -179.996 179.9997 0.0084 0.0047 179.996 -179.9919 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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= 5886 NPrTT= 29236 LenC2= 5287 LenP2D= 17691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.58D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01468 0.01918 0.01942 0.02135 0.02143 0.02145 0.02149 0.02152 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.14150 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16226 0.16434 0.22000 0.22017 0.22598 0.23167 0.24455 0.24991 0.25000 0.25006 0.25077 0.27440 0.33004 0.35071 0.35103 0.35121 0.35152 0.35165 0.35236 0.35264 0.35304 0.39055 0.42162 0.42247 0.42460 0.42531 0.46158 0.46340 0.46465 0.46478 0.46481 0.46489 0.46679 0.49986 RFO step: Lambda=-3.53029126D-06. 1 2 0.00105815 0.00000093 0.00000058 0.00000030 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 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 3.45225 3.44870 2.83745 2.68015 2.68014 2.67784 2.68599 2.67003 2.06982 2.67004 2.06982 2.66339 2.66853 2.07053 2.66070 2.06715 2.66070 2.06715 2.66993 2.06739 2.67136 2.06927 2.06973 2.10439 2.10436 2.07413 2.14645 2.09501 2.04173 2.11110 2.08894 2.08313 2.11110 2.08895 2.08312 2.08762 2.05627 2.13930 2.12126 2.06212 2.09980 2.07205 2.10870 2.10243 2.07204 2.10870 2.10244 2.07879 2.09233 2.11207 2.09225 2.09222 2.09872 2.07862 2.07862 2.12594 2.09304 2.08541 2.10474 -1.58301 1.55863 1.58559 -1.55595 -3.11594 0.03132 -0.00089 -3.13681 3.11594 -0.03134 0.00089 3.13680 -0.00001 -3.14157 3.14153 -0.00003 3.14157 -0.00004 0.00002 -3.14159 0.00081 -3.13966 3.13675 -0.00372 -0.00081 3.13969 -3.13674 0.00376 -3.14155 0.00004 0.00001 -3.14159 -0.00001 3.14158 -3.14158 0.00000 3.14030 -0.00073 -0.00241 3.13974 -3.14030 0.00073 0.00238 -3.13977 0.00001 3.14159 -3.14158 0.00001 -0.00001 -3.14159 3.14159 0.00001 0.00000 0.00011 -0.00083 -0.00020 -0.00020 -0.00046 0.00007 0.00004 -0.00010 0.00004 -0.00010 -0.00013 -0.00013 -0.00010 -0.00023 -0.00010 -0.00024 -0.00009 -0.00002 -0.00011 -0.00015 -0.00004 -0.00008 -0.00010 -0.00010 0.00021 0.00023 -0.00022 -0.00001 -0.00012 0.00008 0.00003 -0.00012 0.00008 0.00004 0.00006 -0.00024 0.00017 -0.00012 0.00030 -0.00018 -0.00009 -0.00002 0.00011 -0.00009 -0.00002 0.00011 -0.00010 0.00022 -0.00012 0.00010 -0.00001 -0.00009 -0.00010 -0.00010 0.00021 -0.00005 0.00012 -0.00007 0.00004 0.00003 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00155 0.00165 -0.00027 -0.00013 -0.00013 -0.00031 0.00007 0.00005 -0.00004 0.00005 -0.00004 -0.00027 -0.00013 -0.00002 -0.00030 -0.00015 -0.00030 -0.00015 0.00003 -0.00013 -0.00014 -0.00006 -0.00004 -0.00015 -0.00015 0.00029 0.00030 0.00012 -0.00043 -0.00007 -0.00012 0.00020 -0.00007 -0.00012 0.00020 -0.00034 -0.00035 0.00070 0.00000 -0.00016 0.00015 -0.00049 0.00038 0.00011 -0.00049 0.00038 0.00011 -0.00043 0.00005 0.00037 0.00015 -0.00008 -0.00007 -0.00041 -0.00041 0.00083 0.00001 0.00000 -0.00001 -0.00015 -0.00015 0.00021 0.00022 0.00035 0.00052 -0.00001 0.00015 -0.00035 -0.00052 0.00002 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 -0.00010 -0.00015 -0.00007 -0.00002 0.00010 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00013 -0.00011 -0.00008 0.00016 0.00013 0.00010 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00077 -0.00046 -0.00187 -0.00028 -0.00028 -0.00076 0.00019 0.00011 -0.00023 0.00011 -0.00023 -0.00006 -0.00012 -0.00024 -0.00027 -0.00015 -0.00028 -0.00014 -0.00001 -0.00021 -0.00015 -0.00003 -0.00019 -0.00029 -0.00031 0.00067 0.00079 -0.00096 0.00016 -0.00042 0.00045 -0.00003 -0.00042 0.00044 -0.00002 0.00044 -0.00072 0.00028 -0.00049 0.00181 -0.00132 -0.00010 -0.00041 0.00051 -0.00009 -0.00041 0.00051 -0.00019 0.00124 -0.00105 0.00041 0.00006 -0.00047 -0.00018 -0.00018 0.00036 -0.00018 0.00069 -0.00051 0.00191 0.00188 -0.00114 -0.00118 -0.00216 -0.00299 0.00083 0.00000 0.00216 0.00298 -0.00082 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00042 -0.00032 0.00041 0.00051 0.00041 0.00028 -0.00040 -0.00053 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00008 0.00000 -0.00002 -0.00010 -0.00008 0.00001 0.00005 0.00014 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00077 0.00119 -0.00214 -0.00041 -0.00041 -0.00108 0.00026 0.00016 -0.00027 0.00016 -0.00027 -0.00032 -0.00026 -0.00026 -0.00057 -0.00030 -0.00058 -0.00030 0.00001 -0.00034 -0.00029 -0.00009 -0.00023 -0.00044 -0.00046 0.00096 0.00110 -0.00083 -0.00027 -0.00049 0.00033 0.00017 -0.00049 0.00032 0.00017 0.00009 -0.00107 0.00098 -0.00049 0.00166 -0.00117 -0.00058 -0.00003 0.00061 -0.00058 -0.00003 0.00061 -0.00062 0.00129 -0.00068 0.00056 -0.00002 -0.00054 -0.00059 -0.00059 0.00119 -0.00017 0.00070 -0.00052 0.00175 0.00172 -0.00093 -0.00096 -0.00181 -0.00247 0.00081 0.00015 0.00181 0.00246 -0.00081 -0.00016 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00035 -0.00030 0.00031 0.00036 0.00034 0.00026 -0.00030 -0.00038 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00007 -0.00013 -0.00012 -0.00018 0.00008 0.00014 0.00016 0.00022 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 3.45303 3.44988 2.83531 2.67974 2.67973 2.67676 2.68625 2.67018 2.06955 2.67020 2.06955 2.66306 2.66827 2.07027 2.66013 2.06685 2.66013 2.06685 2.66994 2.06705 2.67107 2.06918 2.06951 2.10394 2.10390 2.07509 2.14754 2.09418 2.04146 2.11061 2.08927 2.08330 2.11061 2.08927 2.08330 2.08771 2.05519 2.14028 2.12078 2.06378 2.09863 2.07147 2.10867 2.10305 2.07146 2.10867 2.10305 2.07817 2.09362 2.11139 2.09281 2.09220 2.09818 2.07803 2.07803 2.12713 2.09287 2.08610 2.10421 -1.58125 1.56036 1.58466 -1.55691 -3.11774 0.02886 -0.00008 -3.13666 3.11775 -0.02888 0.00008 3.13664 -0.00005 -3.14159 3.14152 -0.00001 3.14159 -0.00004 0.00002 3.14157 0.00046 -3.13996 3.13706 -0.00336 -0.00047 3.13996 -3.13704 0.00338 -3.14154 0.00003 0.00000 3.14157 0.00000 3.14157 -3.14156 0.00001 3.14023 -0.00086 -0.00253 3.13956 -3.14022 0.00087 0.00253 -3.13956 0.00001 -3.14159 -3.14156 0.00002 -0.00001 3.14159 -3.14159 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000833 0.000131 0.003053 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.586909e-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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 7 13 4 5 6 7 8 9 15 10 16 11 12 17 13 18 13 19 14 20 14 21 22 1.8269 1.825 1.5015 1.4183 1.4183 1.4171 1.4214 1.4129 1.0953 1.4129 1.0953 1.4094 1.4121 1.0957 1.408 1.0939 1.408 1.0939 1.4129 1.094 1.4136 1.095 1.0953 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 4 4 5 3 3 7 3 3 9 3 3 10 1 1 4 4 4 12 5 5 13 6 6 13 7 7 14 8 8 14 2 2 9 11 11 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 9 15 15 10 16 16 4 11 11 12 17 17 13 18 18 13 19 19 14 20 20 14 21 21 9 10 10 12 22 22 120.5724 120.5709 118.8391 122.9823 120.0354 116.9823 120.957 119.6876 119.3546 120.9573 119.6879 119.354 119.6117 117.8155 122.5728 121.5394 118.1507 120.3099 118.7198 120.8197 120.4605 118.7194 120.8198 120.4608 119.106 119.8815 121.0125 119.8772 119.8752 120.2476 119.0963 119.0963 121.8074 119.9223 119.4852 120.5925 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 15 15 3 3 16 16 1 1 4 4 4 4 17 17 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 7 8 7 8 9 15 9 15 10 16 10 16 1 11 1 11 12 17 12 17 13 18 13 18 13 19 13 19 14 20 14 20 14 21 14 21 2 10 2 10 2 9 2 9 12 22 12 22 11 22 11 -90.6997 89.3031 90.8477 -89.1495 -178.53 1.7948 -0.051 -179.7262 178.5301 -1.7955 0.051 179.7254 -0.0008 -179.9988 179.9965 -0.0015 179.9988 -0.0023 0.0014 180.0003 0.0463 -179.8893 179.7226 -0.213 -0.0464 179.8911 -179.7219 0.2157 -179.9974 0.0021 0.0007 180.0001 -0.0004 179.9992 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0.27306 -0.10149 -0.00322 0.89751 -0.00051 -0.08269 0.19059 -0.65523 0.33912 0.25582 -0.81553 0.35374 0.00073 0.08153 -0.62930 0.00236 -1.22059 0.03255 -2.10430 -0.18463 0.00016 -0.99563 0.86277 3.09741 -1.54452 0.00093 -1.89544 -1.63760 -0.00375 0.00004 -0.00004 0.02705 -0.07602 -0.06540 -0.01584 -0.14512 -0.07348 0.08305 -0.08408 -0.01993 -0.00007 -0.11035 -0.01161 0.00428 -0.00003 0.11340 -0.00846 -0.03377 -0.00322 -0.03245 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97451 1.00957 1.08858 0.92430 1.80059 1.78609 1.80212 0.22700 0.22812 0.22744 0.90147 0.71763 0.91459 0.87760 0.59388 0.95341 0.74381 1.22405 0.97427 1.01001 1.08712 0.92262 1.78311 1.80232 1.80365 0.22824 0.22760 0.22686 0.68110 0.91536 0.93927 0.51971 0.96362 0.95220 1.17427 0.81382 0.75427 0.40423 0.92270 0.79059 0.93151 -0.14665 0.22861 -0.17356 1.17426 0.81376 0.75513 0.36881 0.93147 0.91848 0.79534 -0.14481 -0.24696 0.22145 1.17436 0.81397 0.75452 0.52832 0.92453 0.76410 0.94131 0.05650 0.23322 0.17107 1.17436 0.81397 0.75452 0.52831 0.92452 0.76411 0.94133 0.05650 0.23325 0.17124 1.17435 0.81379 0.74335 0.69896 0.93620 0.82328 0.84333 0.09741 -0.00675 0.26363 1.17437 0.81397 0.75491 0.52546 0.93315 0.93241 0.76397 0.07831 0.16058 0.23890 1.17435 0.81406 0.75344 0.50062 0.92950 0.77359 0.93078 0.01710 0.22650 0.07148 1.17435 0.81406 0.75343 0.50059 0.92952 0.77361 0.93077 0.01718 0.22648 0.07129 1.17435 0.81403 0.75361 0.49981 0.91174 0.94881 0.77205 0.00133 0.11390 0.22762 1.17437 0.81413 0.75580 0.50643 0.92651 0.94219 0.75860 0.00024 0.11359 0.24049 1.17436 0.81399 0.75283 0.61664 0.79682 0.83808 0.96914 -0.07083 0.25284 0.03189 1.17438 0.81413 0.75624 0.52032 0.94914 0.91667 0.75917 0.14156 -0.04085 0.23850 0.51769 0.22767 0.51772 0.22759 0.51755 0.22327 0.51611 0.22925 0.51608 0.22932 0.51579 0.22786 0.51980 0.24195 0.51928 0.24170 -2.3341 -1.4713 -0.0010 2.7591 -92.4265 -94.6916 -89.9725 1.5586 0.0051 -0.0068 -0.0630 -2.3280 2.3910 1.5586 0.0051 -0.0068 -159.8809 -57.8013 -0.0088 -38.5569 -15.7912 -0.0060 -2.8727 -14.7744 -0.0098 -0.0260 -4303.6372 -809.0388 -314.3400 62.7470 0.1492 82.8468 0.0021 0.0481 -0.1121 -847.1904 -787.4159 -213.3731 -0.0222 0.0427 13.4758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.0343999999999 AuxInfo=1/0/N:12,14,8,11,5,6,9,10,3,13,4,7,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s6;s7;s8;s2s9s10;s11s12;s5;s6;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.738583 0.000000 3.154306 4.644078 0.000000 2.811357 6.145299 1.501514 0.000000 3.756474 4.108180 1.418275 2.536208 0.000000 3.758803 4.108183 1.418269 2.536183 2.442024 0.000000 1.826853 7.035881 2.564987 1.417052 3.450416 3.451477 0.000000 4.115762 6.947501 2.532057 1.421366 3.402792 3.401582 2.419921 0.000000 4.731812 2.794989 2.463623 3.838253 1.412918 2.829342 4.739060 4.670325 0.000000 4.733679 2.794989 2.463625 3.838243 2.829348 1.412923 4.739844 4.669444 2.460602 0.000000 2.779697 8.423644 3.866317 2.478894 4.723107 4.723851 1.409403 2.821833 6.069762 6.070352 0.000000 4.630106 8.348720 3.839844 2.472688 4.684835 4.683906 2.803592 1.412123 6.013842 6.013120 2.446850 0.000000 5.130764 1.824973 2.819105 4.320373 2.427064 2.427064 5.242990 5.164973 1.407984 1.407983 6.618249 6.554574 0.000000 4.101343 9.003698 4.361132 2.859840 5.226922 5.226823 2.433071 2.445651 6.610161 6.610089 1.412864 1.413622 7.179105 0.000000 3.897732 4.965969 2.179434 2.745964 1.095300 3.436335 3.483166 3.458222 2.171012 3.924634 4.583102 4.560320 3.419314 5.032523 0.000000 3.901720 4.965972 2.179434 2.745932 3.436341 1.095303 3.485038 3.456117 3.924631 2.171014 4.584472 4.558634 3.419314 5.032349 4.344238 0.000000 4.976220 6.606290 2.710492 2.165707 3.413704 3.411638 3.410372 1.095676 4.494046 4.492472 3.917486 2.180893 4.923291 3.441085 3.562970 3.559465 0.000000 5.469423 2.923547 3.457254 4.720119 2.185554 3.923203 5.557330 5.488551 1.093890 3.448511 6.843181 6.785458 2.177288 7.376276 2.510338 5.018480 5.277367 0.000000 5.472289 2.923552 3.457254 4.720100 3.923208 2.185559 5.558513 5.487214 3.448511 1.093888 6.844105 6.784316 2.177289 7.376156 5.018480 2.510337 5.274982 4.346757 0.000000 2.885112 9.152533 4.736655 3.460535 5.533491 5.534663 2.172479 3.915706 6.838981 6.839942 1.094015 3.445170 7.383678 2.187650 5.355655 5.357811 5.011310 7.575524 7.577060 0.000000 5.725116 9.041172 4.707226 3.459075 5.484825 5.483459 3.898579 2.175682 6.761049 6.759939 3.440899 1.095011 7.292949 2.181028 5.329376 5.326888 2.510526 7.493071 7.491287 4.355224 0.000000 4.951953 10.098781 5.456387 3.955073 6.297065 6.296961 3.424903 3.442346 7.688920 7.688841 2.172342 2.184911 8.274265 1.095255 6.039039 6.038854 4.352774 8.429012 8.428878 2.515660 2.522629 0.000000 1.2511474 0.2622044 0.2351609 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= 168 168 168 168 168 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= 5886 NPrTT= 29236 LenC2= 5253 LenP2D= 17498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.43D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 168 168 168 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1381.12407133201 -1381.18356744399 -0.059496111979 -1381.34614885922 -0.162581415226 -1381.34790931562 -0.001760456405 -1381.37818610409 -0.030276788467 -1381.37894824910 -0.000762145008 -1381.37906618005 -0.000117930947 -1381.37907968693 -0.000013506880 -1381.37908204427 -0.000002357343 -1381.37918344489 -0.000101400619 -1381.37918367628 -0.000000231388 -1381.37918358351 0.000000092770 -1381.37918384402 -0.000000260512 -1381.37918384717 -0.000000003154 -1381.37918384750 -0.000000000328 -1381.37918384752 -0.000000000015 -1381.37918384752 -0.000000000008 -1381.37918385 17 1.377364435372e+03 -5.207455422681e+03 1.473966726810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.18297306e-01 -5.78852844e-01 -3.89541760e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019612827 0.036716497 0.000019003 0.046482737 0.001268907 -0.000013367 0.006884123 0.003102777 0.000034142 -0.003633487 -0.001893866 0.000007828 0.003482667 -0.000282850 -0.008245421 0.003451317 -0.000295078 0.008158546 -0.020069725 -0.022139017 -0.000010926 -0.007420614 -0.009969209 0.000000008 0.005126750 -0.000156422 -0.012722745 0.005106508 -0.000177111 0.012856238 -0.011590346 0.007616812 0.000010911 -0.005689461 -0.011851739 -0.000004970 -0.030251590 -0.000697817 -0.000081553 -0.009485066 -0.001075570 -0.000012108 -0.003838333 0.000176885 -0.003379569 -0.003863554 0.000168336 0.003431220 0.006102154 -0.001540762 0.000002848 0.004704254 0.000131516 -0.003717420 0.004673913 0.000115976 0.003666664 -0.000765143 0.005839634 -0.000000443 -0.002806719 -0.005721842 -0.000001491 -0.006213212 0.000663944 0.000002606 0.046482737 0.010448022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1381.39418749697 -1381.39430324243 -0.000115745455 -1381.39427854656 0.000024695867 -1381.39431885306 -0.000040306501 -1381.39441421183 -0.000095358774 -1381.39441304011 0.000001171719 -1381.39441468501 -0.000001644897 -1381.39441467583 0.000000009180 -1381.39441473026 -0.000000054426 -1381.39441473051 -0.000000000252 -1381.39441473078 -0.000000000268 -1381.39441473078 -0.000000000002 -1381.39441473 12 1.376342187951e+03 -5.161095872376e+03 1.451401863255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 4160749568 MDV= 4049954934 LenX= 4049954934 LenY= 4049924909 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705908 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0.51137 0.05995 0.00201 0.00119 -0.09332 0.86596 -0.00549 -0.30966 0.21702 -0.69184 -0.30773 0.41216 0.72451 0.23948 -0.00075 0.01960 -0.41248 -0.01156 -1.16046 0.02437 -2.05898 -0.13648 -0.00098 -0.92562 -1.15525 2.95382 1.49210 0.00452 -1.87190 -1.64820 -0.00341 0.00001 0.00001 -0.01737 -0.05755 -0.05277 -0.02063 -0.14437 -0.06974 0.08404 -0.07488 -0.01437 -0.00003 -0.08828 -0.00078 0.00847 0.10496 -0.00003 -0.01224 -0.02838 -0.00429 -0.03196 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97474 1.01005 1.08883 0.92990 1.79986 1.78535 1.80222 0.22742 0.22869 0.22775 0.88757 0.70164 0.91200 0.89581 0.63493 0.97213 0.74383 1.22402 0.97456 1.01045 1.08764 0.92818 1.78178 1.80244 1.80334 0.22892 0.22791 0.22725 0.65657 0.91309 0.93098 0.56355 0.98218 0.97130 1.17435 0.81392 0.75100 0.44898 0.89513 0.78480 0.91835 -0.14264 0.23281 -0.16529 1.17435 0.81385 0.75177 0.43151 0.90811 0.90374 0.78793 -0.13291 -0.23360 0.23052 1.17441 0.81401 0.75490 0.54753 0.91348 0.75660 0.93446 0.05212 0.23843 0.16149 1.17441 0.81401 0.75490 0.54754 0.91347 0.75662 0.93445 0.05214 0.23847 0.16147 1.17451 0.81380 0.74370 0.73122 0.91778 0.78005 0.82843 0.05930 -0.00237 0.26188 1.17442 0.81401 0.75515 0.54668 0.92512 0.92229 0.75615 0.06709 0.15363 0.24400 1.17438 0.81410 0.75418 0.51697 0.91877 0.77033 0.92682 0.02200 0.23101 0.07348 1.17438 0.81410 0.75418 0.51697 0.91877 0.77033 0.92682 0.02203 0.23100 0.07349 1.17439 0.81407 0.75424 0.51744 0.90130 0.94388 0.76907 0.00754 0.10512 0.23241 1.17441 0.81417 0.75562 0.51765 0.91467 0.93571 0.75635 0.00746 0.10872 0.24344 1.17452 0.81399 0.75159 0.64819 0.74745 0.82475 0.95647 -0.04818 0.25096 -0.01500 1.17442 0.81417 0.75648 0.53653 0.94330 0.90542 0.75300 0.13929 -0.03990 0.24139 0.51374 0.23642 0.51374 0.23643 0.51370 0.23411 0.51127 0.23239 0.51127 0.23239 0.51114 0.23110 0.51478 0.25014 0.51458 0.24894 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 Cl Cl C C C C C C C C C C C C H H H H H H H H -0.046756 -0.058000 0.288589 0.364716 -0.347426 -0.347497 -0.308298 -0.358538 -0.202058 -0.202078 -0.219461 -0.228197 -0.104740 -0.224106 0.249836 0.249834 0.252190 0.256344 0.256343 0.257750 0.235076 0.236477 0.00000 -1.13563674e+00 -7.01329982e-01 -1.19489825e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8865 -1.7826 -0.0003 3.3926 -93.4411 -95.7600 -90.1550 2.0719 0.0005 -0.0139 -0.3224 -2.6413 2.9637 2.0719 0.0005 -0.0139 -185.7328 -61.2960 0.0244 -41.1078 -16.6505 0.0097 -1.8886 -15.2901 0.0106 -0.0308 -4600.7645 -846.3543 -319.4957 71.0470 0.0327 92.5782 0.1803 0.0094 0.0531 -896.3613 -830.1367 -221.5585 -0.0266 0.0149 14.9495 0 -1381.3944147 6.481E-9 2.344E-4 -0.2396979,-1.9637431,2.2034411,1.5403965,0.000399,-0.0103145 C01 [X(C12H8Cl2)] -1.1356367 -0.70133 -0.0001195 @ -0.000081094 0.000031654 0.000000377 0.000110501 0.000001655 0.000000073 -0.000286867 -0.000414295 -0.000004959 0.000487257 0.000919925 0.000004444 -0.000377422 0.000098173 -0.000022046 -0.000377367 0.000087923 0.000026505 0.000126549 -0.000760038 -0.000006709 0.000295850 -0.000151261 0.000005016 0.000422094 0.000014174 0.000088408 0.000423476 0.000012304 -0.000093221 0.000241300 0.000405061 -0.000000700 0.000114278 0.000130312 0.000000506 -0.000673497 -0.000013968 0.000002889 -0.000110625 -0.000014190 -0.000000070 0.000068199 -0.000039595 0.000072367 0.000067970 -0.000039415 -0.000073671 -0.000243244 -0.000050332 -0.000000610 -0.000099986 0.000003017 0.000052666 -0.000099267 0.000004800 -0.000051614 -0.000077785 -0.000183082 0.000000753 -0.000019738 0.000048266 -0.000000196 0.000089417 -0.000091087 -0.000000209 215.0343999999999 AuxInfo=1/0/N:12,14,8,11,5,6,9,10,3,13,4,7,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s6;s7;s8;s2s9s10;s11s12;s5;s6;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000036982 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H8Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 215.0343999999999 0 1 AuxInfo=1/0/N:12,14,8,11,5,6,9,10,3,13,4,7,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s6;s7;s8;s2s9s10;s11s12;s5;s6;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17266.inp" -scrdir="/scratch/" chk=000036982-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 000036982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000867 0.000232 0.013798 0.003680 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.508786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 951.9574308174 172 392 172 57 57 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 0 215.0343999999999 AuxInfo=1/0/N:12,14,8,11,5,6,9,10,3,13,4,7,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s6;s7;s8;s2s9s10;s11s12;s5;s6;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.738583 0.000000 3.154306 4.644078 0.000000 2.811357 6.145298 1.501514 0.000000 3.756474 4.108179 1.418275 2.536208 0.000000 3.758802 4.108183 1.418268 2.536182 2.442024 0.000000 1.826853 7.035881 2.564987 1.417052 3.450416 3.451476 0.000000 4.115761 6.947500 2.532056 1.421366 3.402792 3.401582 2.419921 0.000000 4.731812 2.794988 2.463623 3.838253 1.412917 2.829343 4.739060 4.670325 0.000000 4.733679 2.794989 2.463626 3.838243 2.829348 1.412924 4.739844 4.669444 2.460602 0.000000 2.779697 8.423644 3.866317 2.478895 4.723107 4.723851 1.409403 2.821833 6.069762 6.070352 0.000000 4.630106 8.348720 3.839844 2.472689 4.684835 4.683906 2.803592 1.412123 6.013843 6.013120 2.446851 0.000000 5.130763 1.824974 2.819105 4.320372 2.427064 2.427063 5.242989 5.164972 1.407984 1.407983 6.618249 6.554574 0.000000 4.101342 9.003697 4.361131 2.859839 5.226922 5.226822 2.433071 2.445651 6.610161 6.610089 1.412863 1.413623 7.179104 0.000000 3.897732 4.965969 2.179434 2.745964 1.095300 3.436335 3.483165 3.458222 2.171013 3.924634 4.583102 4.560320 3.419314 5.032522 0.000000 3.901720 4.965972 2.179433 2.745932 3.436341 1.095303 3.485037 3.456116 3.924632 2.171015 4.584471 4.558634 3.419314 5.032348 4.344238 0.000000 4.976220 6.606290 2.710492 2.165707 3.413704 3.411638 3.410371 1.095676 4.494047 4.492472 3.917486 2.180893 4.923291 3.441085 3.562970 3.559464 0.000000 5.469424 2.923547 3.457255 4.720120 2.185554 3.923204 5.557330 5.488551 1.093890 3.448512 6.843181 6.785458 2.177289 7.376275 2.510338 5.018480 5.277367 0.000000 5.472289 2.923552 3.457255 4.720100 3.923208 2.185559 5.558513 5.487214 3.448512 1.093888 6.844105 6.784316 2.177289 7.376155 5.018481 2.510337 5.274982 4.346757 0.000000 2.885112 9.152532 4.736655 3.460535 5.533491 5.534662 2.172480 3.915705 6.838981 6.839942 1.094015 3.445170 7.383677 2.187650 5.355654 5.357810 5.011310 7.575524 7.577060 0.000000 5.725116 9.041172 4.707226 3.459076 5.484825 5.483459 3.898579 2.175683 6.761049 6.759939 3.440899 1.095011 7.292948 2.181028 5.329375 5.326888 2.510526 7.493071 7.491287 4.355225 0.000000 4.951953 10.098780 5.456386 3.955073 6.297065 6.296960 3.424903 3.442346 7.688920 7.688841 2.172342 2.184911 8.274264 1.095255 6.039038 6.038853 4.352774 8.429012 8.428878 2.515660 2.522630 0.000000 C12H8Cl2 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 0 215.0343999999999 AuxInfo=1/0/N:12,14,8,11,5,6,9,10,3,13,4,7,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s3;s1s4;s4;s5;s6;s7;s8;s2s9s10;s11s12;s5;s6;s8;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2511475 0.2622044 0.2351609 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= 5886 NPrTT= 29236 LenC2= 5253 LenP2D= 17498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.43D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1381.17920334472 -1381.22514567263 -0.045942327909 -1381.36785534447 -0.142709671843 -1381.36612518223 0.001730162247 -1381.38907670534 -0.022951523112 -1381.39414806569 -0.005071360350 -1381.39425137384 -0.000103308156 -1381.39427340273 -0.000022028882 -1381.39427561998 -0.000002217256 -1381.39441508214 -0.000139462158 -1381.39441531638 -0.000000234242 -1381.39441521742 0.000000098962 -1381.39441548745 -0.000000270035 -1381.39441549506 -0.000000007604 -1381.39441549593 -0.000000000874 -1381.39441549602 -0.000000000093 -1381.39441549604 -0.000000000014 -1381.39441550 17 1.376342225926e+03 -5.161096043150e+03 1.451401970910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280401. 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= 14878 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= 9.50D-15 1.45D-09 XBig12= 3.82D+02 1.01D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 5.25D+01 1.22D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 5.35D-01 1.29D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 6.44D-04 3.66D-03. 58 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 1.85D-07 5.25D-05. 14 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 2.73D-11 7.37D-07. 3 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 4.69D-15 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 339 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.347 -13.390 117.451 0.011 0.036 96.358 366.584 -26.623 228.347 0.025 0.116 189.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT911.800S Thu May 4 17:51:04 2017 -100.70590 -100.70421 -9.97559 -9.97216 -9.94046 -9.93382 -9.92825 -9.92663 -9.92586 -9.92584 -9.92569 -9.92411 -9.92410 -9.92323 -9.18486 -9.18324 -7.01060 -7.00897 -6.99707 -6.99642 -6.99530 -6.99493 -0.82255 -0.81053 -0.76922 -0.76389 -0.71334 -0.69499 -0.67893 -0.65840 -0.57497 -0.56859 -0.55758 -0.53409 -0.48806 -0.45657 -0.43215 -0.43132 -0.42527 -0.41253 -0.39307 -0.39142 -0.39036 -0.35531 -0.35429 -0.34901 -0.32850 -0.32551 -0.31800 -0.29541 -0.29109 -0.27022 -0.27001 -0.24487 -0.24223 -0.22780 -0.22381 -0.06220 -0.05610 -0.05266 -0.04781 -0.01867 -0.01618 0.07821 0.07948 0.09279 0.10740 0.11703 0.12629 0.13392 0.14068 0.14609 0.15485 0.16028 0.18489 0.19672 0.19871 0.21633 0.21872 0.24698 0.25834 0.26357 0.27465 0.29015 0.29909 0.30158 0.30738 0.31856 0.33019 0.34168 0.34441 0.35106 0.35175 0.35748 0.36329 0.37372 0.37380 0.38818 0.39567 0.39824 0.40737 0.41260 0.42231 0.42791 0.43757 0.44161 0.45613 0.47950 0.48297 0.50521 0.51260 0.54941 0.55097 0.58288 0.59137 0.60136 0.60990 0.62516 0.62777 0.65178 0.68301 0.68869 0.69249 0.72949 0.73244 0.73615 0.78827 0.78863 0.80329 0.85935 0.88176 0.89481 0.90769 0.94539 0.95035 0.96936 1.00248 1.03125 1.03423 1.06097 1.11488 1.15176 1.15551 1.17412 1.20844 1.21233 1.26989 1.31930 1.44860 1.46514 5.87377 5.88771 5.90446 5.90891 5.90948 5.92717 8.80010 8.82943 22.23307 22.39628 22.50611 22.54561 22.55538 22.57090 22.63088 22.64175 22.66853 22.67028 22.75952 22.76931 217.70102 217.73583 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 Cl Cl C C C C C C C C C C C C H H H H H H H H -0.046665 -0.058010 0.288537 0.364858 -0.347414 -0.347485 -0.308499 -0.358548 -0.202057 -0.202077 -0.219420 -0.228205 -0.104734 -0.224119 0.249835 0.249833 0.252190 0.256341 0.256341 0.257742 0.235075 0.236481 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl C C C C C C C C C C C C -0.046665 -0.058010 0.288537 0.364858 -0.097580 -0.097652 -0.308499 -0.106358 0.054284 0.054263 0.038322 0.006870 -0.104734 0.012363 0.00000 1.10129251e+00 -7.54028934e-01 5.44534577e-04 2.12347214e+02 -1.33896364e+01 1.17451010e+02 1.09882432e-02 3.64274232e-02 9.63582716e+01 -42.0929 -2.2532 -0.0013 -0.0008 0.0013 6.3076 9.5789 45.8327 69.7815 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 -42.0852 45.8163 69.7715 137.0305 151.6285 214.5780 252.7376 284.6926 333.6990 368.2824 403.0834 413.8336 452.0197 462.8933 540.5295 548.9255 623.4596 634.6603 678.8711 718.9756 734.6786 752.9004 762.8957 827.7035 829.0444 868.0575 949.1296 949.9603 965.4099 985.8254 986.7229 1006.5940 1023.4820 1059.5629 1073.8089 1104.2639 1122.7504 1171.9749 1183.9018 1246.5502 1288.5224 1290.6638 1351.4936 1358.0395 1386.4303 1418.0915 1451.9795 1487.1972 1568.0538 1576.8299 1595.9238 1609.0044 3134.0558 3144.0120 3145.0346 3145.5554 3160.9056 3170.2150 3173.6852 3174.4015 4.1787 11.3404 5.3212 10.5605 5.6042 8.1740 6.5929 8.9191 4.0733 7.6229 2.8974 6.5174 3.4372 8.6280 3.1083 3.7946 6.5735 6.7846 7.3497 3.7172 3.9411 6.2542 1.2722 1.5400 1.2449 1.3623 1.3746 1.3336 1.3678 7.3473 1.3242 4.2415 4.4004 2.4045 2.1881 1.3664 1.6527 1.0568 1.1198 1.5997 2.2140 1.2512 5.6144 8.0923 3.5550 2.1923 2.2622 3.0297 6.1555 7.7196 6.4793 7.1552 1.0858 1.0895 1.0897 1.0903 1.0954 1.0959 1.0971 1.0999 0.0044 0.0140 0.0153 0.1168 0.0759 0.2217 0.2481 0.4259 0.2672 0.6092 0.2774 0.6576 0.4138 1.0892 0.5351 0.6737 1.5054 1.6101 1.9957 1.1321 1.2533 2.0888 0.4363 0.6216 0.5041 0.6048 0.7296 0.7091 0.7511 4.2070 0.7596 2.5321 2.7158 1.5905 1.4865 0.9817 1.2274 0.8552 0.9248 1.4645 2.1658 1.2280 6.0420 8.7932 4.0262 2.5975 2.8100 3.9481 8.9173 11.3087 9.7231 10.9141 6.2838 6.3453 6.3505 6.3563 6.4482 6.4891 6.5109 6.5303 0.0483 0.1521 0.1979 0.8119 0.0000 0.1836 2.5001 1.3891 0.0892 6.9622 0.0009 2.9957 8.2760 10.8148 28.9325 2.1965 0.7494 1.0112 27.6061 2.9832 4.6869 14.0550 80.4899 54.4534 0.0847 0.0059 1.3031 0.1848 0.0650 43.8558 0.0000 32.2820 24.6721 15.2107 37.7087 8.5851 3.3330 0.3919 0.4298 2.7834 0.9742 0.2597 0.3646 2.9502 5.3194 23.6836 88.3989 25.9415 8.2667 1.1599 9.5056 2.5590 0.5774 4.2580 14.3651 2.0926 14.0124 7.0219 1.1755 14.0476 17 17 6 6 6 6 6 6 6 6 6 6 6 6 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