Gaussian 09 GINC-KIMIK2125 CBGUSER 000051121 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 337.39279999999985 0 1 AuxInfo=1/0/N:17,18,15,12,14,11,16,8,7,13,10,9,2,4,1,5,3,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s2s8;s3s9;s4s10;s11;s5s13s15;s12;s14s17;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29796.inp" -scrdir="/scratch/" chk=000051121.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 000051121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 7 7 7 8 8 9 10 11 12 13 14 15 15 17 17 18 11 12 13 14 16 9 10 8 9 11 10 12 13 14 15 17 16 18 16 19 18 20 21 1.696 1.6959 1.7206 1.713 1.7319 1.3621 1.3621 1.4257 1.3914 1.4071 1.3913 1.4072 1.3939 1.3938 1.4014 1.4014 1.3978 1.398 1.3968 1.0897 1.3966 1.0886 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 9 7 7 10 6 6 7 6 6 8 1 1 7 2 2 8 3 3 9 4 4 10 11 11 16 5 5 13 12 12 18 14 14 17 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 15 15 15 16 16 16 17 17 17 18 18 18 10 9 11 11 10 12 12 7 13 13 8 14 14 7 15 15 8 17 17 9 16 16 10 18 18 16 19 19 13 15 15 18 20 20 17 21 21 107.1653 105.9855 135.6319 118.3826 105.9941 135.6253 118.3806 110.4282 125.4572 124.1146 110.427 125.4525 124.1205 126.2554 114.9464 118.7982 126.3188 114.8888 118.7923 120.0942 123.4339 116.4719 122.1964 121.3327 116.4709 121.0141 119.8198 119.1661 121.3027 117.4788 121.2185 121.0227 120.8316 118.1457 121.213 120.0802 118.7068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 6 6 7 7 6 6 8 8 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 11 11 19 19 12 12 20 20 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 7 13 8 14 10 12 10 12 6 13 6 13 1 15 1 15 6 14 6 14 2 17 2 17 3 16 3 16 4 18 4 18 16 19 16 19 18 20 18 20 5 15 5 15 17 21 17 21 5 13 5 13 14 21 14 21 -0.0145 179.9952 0.0218 -179.9912 0.0109 -179.9987 179.9955 -0.014 0.0021 179.9925 -179.9857 0.0047 0.0506 179.9937 -179.9662 -0.0231 -0.0204 179.9925 179.9872 0.0 0.0477 179.9964 -179.9627 -0.014 -0.0118 179.9934 179.9993 0.0044 0.01 -179.9854 179.9952 -0.0001 179.9825 -0.0341 0.0331 -179.9835 179.983 -0.0337 0.0286 -179.9881 0.009 -179.9894 -179.9964 0.0053 -179.9808 0.0061 0.0146 -179.9985 179.9772 -0.0244 -0.0062 179.9922 -0.0294 179.9836 179.9869 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 43747 LenC2= 7458 LenP2D= 23262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.60D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01907 0.01983 0.02024 0.02028 0.02039 0.02063 0.02077 0.02099 0.02100 0.02124 0.02125 0.02125 0.02127 0.02145 0.02146 0.02171 0.02172 0.02189 0.15838 0.15994 0.16003 0.18019 0.22503 0.23790 0.24207 0.24947 0.25000 0.25000 0.25000 0.25000 0.25000 0.25030 0.25059 0.28762 0.31341 0.32793 0.33860 0.34841 0.34966 0.35032 0.35181 0.36383 0.38426 0.40726 0.41891 0.42147 0.44363 0.44880 0.45299 0.45345 0.45846 0.46385 0.46475 0.48637 0.51290 0.51687 0.74377 RFO step: Lambda=-5.45689533D-06. 1 2 0.00100839 0.00000068 0.00000043 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.41424 3.41974 3.38897 3.40602 3.40765 2.64868 2.65537 2.79924 2.71265 2.68722 2.71422 2.68811 2.64951 2.64469 2.66186 2.66509 2.66030 2.65432 2.66906 2.06468 2.67308 2.06570 2.06578 1.84170 1.83748 2.43684 2.00886 1.83490 2.43510 2.01319 1.95581 2.13374 2.19364 1.95488 2.14867 2.17963 2.16667 2.00674 2.10978 2.16583 2.01256 2.10480 2.09885 2.15187 2.03246 2.10569 2.11982 2.05768 2.11362 2.08709 2.08248 2.10680 2.06838 2.10801 2.12498 2.07467 2.08353 2.08610 2.09881 2.09828 0.00002 -3.14157 0.00002 -3.14157 0.00006 -3.14152 -3.14151 0.00009 -0.00006 3.14154 3.14153 -0.00007 0.00013 -3.14152 -3.14145 0.00009 -0.00006 3.14154 3.14153 -0.00007 0.00013 -3.14152 -3.14145 0.00008 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 3.14149 -0.00007 -0.00005 3.14158 3.14149 -0.00007 -0.00005 3.14157 0.00002 -3.14155 -3.14157 0.00004 -3.14155 0.00002 0.00003 -3.14158 -3.14159 -0.00002 -0.00003 3.14154 -0.00002 -3.14158 3.14155 -0.00002 0.00045 0.00052 -0.00028 0.00020 -0.00025 -0.00001 -0.00015 -0.00106 -0.00007 -0.00037 -0.00004 -0.00029 0.00011 0.00001 0.00022 0.00011 0.00001 -0.00009 0.00045 -0.00012 0.00050 -0.00009 -0.00001 -0.00006 0.00018 -0.00035 0.00017 0.00015 -0.00028 0.00013 -0.00015 0.00021 -0.00006 -0.00011 0.00024 -0.00013 -0.00034 0.00025 0.00009 -0.00031 0.00018 0.00012 -0.00006 0.00006 0.00000 -0.00006 -0.00010 0.00016 -0.00023 0.00009 0.00014 0.00004 -0.00006 0.00002 -0.00021 0.00010 0.00011 -0.00008 -0.00004 0.00012 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 0.00060 -0.00027 0.00038 -0.00021 0.00017 0.00006 -0.00134 -0.00064 -0.00071 -0.00067 -0.00068 -0.00021 -0.00036 -0.00048 -0.00060 -0.00039 -0.00035 -0.00014 -0.00025 0.00009 -0.00021 -0.00018 -0.00034 0.00024 -0.00009 -0.00014 0.00026 0.00002 -0.00029 -0.00009 0.00059 -0.00050 -0.00007 0.00063 -0.00056 -0.00061 -0.00053 0.00113 -0.00055 -0.00062 0.00117 -0.00019 -0.00017 0.00036 -0.00038 -0.00049 0.00087 -0.00119 0.00050 0.00069 -0.00009 -0.00024 0.00033 -0.00085 0.00030 0.00055 -0.00034 0.00005 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00132 0.00150 -0.00045 0.00075 -0.00045 -0.00011 -0.00031 -0.00117 0.00050 0.00004 0.00060 0.00022 0.00030 0.00018 0.00078 0.00065 0.00017 -0.00011 0.00103 -0.00016 0.00099 -0.00012 0.00010 0.00007 0.00021 -0.00023 0.00002 0.00004 0.00002 -0.00006 -0.00022 -0.00008 0.00031 -0.00010 0.00009 0.00001 -0.00018 0.00031 -0.00013 -0.00012 0.00009 0.00002 -0.00018 0.00032 -0.00014 -0.00011 -0.00017 0.00028 -0.00001 -0.00009 0.00010 0.00019 -0.00015 -0.00005 -0.00009 0.00007 0.00001 -0.00017 -0.00037 0.00054 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00006 -0.00002 -0.00004 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00005 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00004 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00185 0.00210 -0.00073 0.00112 -0.00066 0.00006 -0.00026 -0.00251 -0.00014 -0.00067 -0.00007 -0.00046 0.00009 -0.00018 0.00031 0.00005 -0.00021 -0.00046 0.00089 -0.00041 0.00108 -0.00033 -0.00007 -0.00027 0.00045 -0.00032 -0.00013 0.00030 0.00004 -0.00034 -0.00032 0.00051 -0.00019 -0.00016 0.00072 -0.00055 -0.00079 -0.00022 0.00101 -0.00067 -0.00053 0.00120 -0.00037 0.00015 0.00022 -0.00050 -0.00066 0.00115 -0.00120 0.00040 0.00079 0.00010 -0.00039 0.00028 -0.00094 0.00037 0.00057 -0.00051 -0.00033 0.00084 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00004 0.00002 0.00002 -0.00006 -0.00006 -0.00004 -0.00004 0.00004 0.00004 0.00002 0.00002 -0.00006 -0.00006 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 0.00002 0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 3.41609 3.42184 3.38825 3.40714 3.40699 2.64873 2.65511 2.79673 2.71251 2.68655 2.71415 2.68766 2.64960 2.64451 2.66217 2.66514 2.66009 2.65386 2.66995 2.06427 2.67417 2.06538 2.06570 1.84143 1.83793 2.43652 2.00873 1.83520 2.43514 2.01285 1.95549 2.13425 2.19345 1.95472 2.14939 2.17907 2.16588 2.00652 2.11079 2.16516 2.01203 2.10599 2.09848 2.15202 2.03268 2.10519 2.11916 2.05883 2.11242 2.08749 2.08327 2.10690 2.06799 2.10829 2.12404 2.07505 2.08410 2.08559 2.09848 2.09911 0.00001 -3.14158 0.00001 -3.14158 0.00002 -3.14154 -3.14154 0.00009 -0.00002 3.14157 3.14155 -0.00004 0.00007 -3.14158 -3.14149 0.00004 -0.00002 3.14157 3.14155 -0.00004 0.00007 -3.14158 -3.14149 0.00004 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00001 3.14152 -0.00006 -0.00001 -3.14159 3.14152 -0.00006 -0.00002 3.14159 0.00001 -3.14157 -3.14159 0.00002 -3.14157 0.00001 0.00002 -3.14159 3.14159 -0.00002 -0.00002 3.14156 -0.00001 3.14159 3.14156 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001061 0.000175 0.005396 0.001009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.548791e-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 4 5 6 6 7 7 7 8 8 9 10 11 12 13 14 15 15 17 17 18 11 12 13 14 16 9 10 8 9 11 10 12 13 14 15 17 16 18 16 19 18 20 21 1.8067 1.8096 1.7934 1.8024 1.8033 1.4016 1.4052 1.4813 1.4355 1.422 1.4363 1.4225 1.4021 1.3995 1.4086 1.4103 1.4078 1.4046 1.4124 1.0926 1.4145 1.0931 1.0932 -DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 9 8 8 9 7 7 10 6 6 7 6 6 8 1 1 7 2 2 8 3 3 9 4 4 10 11 11 16 5 5 13 12 12 18 14 14 17 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 15 15 15 16 16 16 17 17 17 18 18 18 10 9 11 11 10 12 12 7 13 13 8 14 14 7 15 15 8 17 17 9 16 16 10 18 18 16 19 19 13 15 15 18 20 20 17 21 21 105.5219 105.28 139.6208 115.0992 105.132 139.5207 115.3474 112.0595 122.254 125.6864 112.0066 123.11 124.8834 124.1408 114.9776 120.8816 124.093 115.3109 120.5961 120.2553 123.2933 116.4514 120.6471 121.4567 117.8962 121.1013 119.5816 119.3171 120.7107 118.5093 120.7801 121.7524 118.8701 119.3775 119.5245 120.253 120.2224 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 10 10 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 6 6 7 7 6 6 8 8 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 11 11 19 19 12 12 20 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 7 13 8 14 10 12 10 12 6 13 6 13 1 15 1 15 6 14 6 14 2 17 2 17 3 16 3 16 4 18 4 18 16 19 16 19 18 20 18 20 5 15 5 15 17 21 17 21 5 13 5 13 14 21 14 0.0013 -179.9986 0.0013 -179.9986 0.0037 -179.9956 -179.9954 0.0053 -0.0032 179.9967 179.9962 -0.0039 0.0074 -179.9959 -179.9917 0.005 -0.0032 179.9967 179.9963 -0.0038 0.0072 -179.996 -179.992 0.0048 0.0001 -179.9998 -179.9998 0.0003 -0.0001 -179.9997 -180.0 0.0004 179.9942 -0.0039 -0.0028 -180.0009 179.9944 -0.0039 -0.0027 179.999 0.0012 -179.9976 -179.9989 0.0023 -179.9976 0.001 0.002 -179.9994 180.0001 -0.0011 -0.0019 179.997 -0.0009 180.0005 179.9974 -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 0 337.39279999999985 AuxInfo=1/0/N:17,18,15,12,14,11,16,8,7,13,10,9,2,4,1,5,3,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s2s8;s3s9;s4s10;s11;s5s13s15;s12;s14s17;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.960374 0.000000 6.253661 7.453894 0.000000 7.469307 6.245002 5.614663 0.000000 5.267421 7.607593 3.245933 8.240394 0.000000 5.031587 5.032236 3.070239 3.115171 5.179789 0.000000 2.771093 3.450458 4.024428 4.938276 4.529760 2.261513 0.000000 3.449219 2.771800 4.910724 4.036921 5.918216 2.261423 1.425654 0.000000 4.018910 4.758973 2.703369 4.456450 3.994998 1.362110 1.391427 2.249700 0.000000 4.757849 4.019177 4.414341 2.724200 6.186026 1.362104 2.249762 1.391344 2.192212 0.000000 1.695995 3.613610 4.562960 6.345362 4.001082 3.571016 1.407105 2.623075 2.403622 3.648660 0.000000 3.611915 1.695855 6.317885 4.556276 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175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22402 0.97468 1.00902 1.09392 0.91586 1.80422 1.78299 1.80200 0.22645 0.22826 0.22735 0.95037 0.68044 0.91449 0.90740 0.50328 0.94290 0.74382 1.22403 0.97461 1.00911 1.09248 0.91590 1.80465 1.78271 1.80197 0.22650 0.22824 0.22739 0.95502 0.67717 0.91362 0.92224 0.49669 0.94523 0.74383 1.22402 0.97480 1.00913 1.09672 0.91058 1.80275 1.78309 1.80243 0.22658 0.22841 0.22733 0.93216 0.67942 0.91966 0.88395 0.52309 0.94427 0.74382 1.22403 0.97460 1.00937 1.09344 0.91492 1.80309 1.78310 1.80246 0.22666 0.22828 0.22739 0.93517 0.68075 0.91938 0.91291 0.51753 0.94970 0.74383 1.22402 0.97466 1.00953 1.09306 0.92068 1.78247 1.80360 1.80234 0.22845 0.22664 0.22748 0.67139 0.94130 0.91689 0.51501 0.92036 0.95369 1.13224 0.85936 0.95049 0.87750 0.99280 1.22109 1.26215 0.14026 0.32477 0.43936 1.17416 0.81376 0.74971 0.36385 0.91940 0.91513 0.85301 -0.14007 -0.28470 0.21637 1.17416 0.81375 0.75029 0.35786 0.92012 0.91567 0.84967 -0.15893 -0.24222 0.21643 1.17424 0.81373 0.76870 0.24146 0.87220 0.86710 0.87026 -0.19095 0.00641 0.18200 1.17425 0.81371 0.76973 0.24759 0.84624 0.88984 0.87264 -0.15598 -0.01728 0.18204 1.17427 0.81385 0.73736 0.73020 0.95003 0.82623 0.84560 0.19576 -0.06722 0.25353 1.17427 0.81386 0.73854 0.72403 0.95793 0.81693 0.84791 0.17336 -0.05182 0.25406 1.17420 0.81394 0.72500 0.74282 0.92923 0.82384 0.88897 0.09848 -0.07491 0.25041 1.17424 0.81396 0.73362 0.72197 0.94559 0.82167 0.86978 0.13706 -0.05518 0.25799 1.17431 0.81399 0.74768 0.51658 0.91964 0.91971 0.80192 0.04820 0.08645 0.21385 1.17433 0.81389 0.74220 0.65692 0.80385 0.94906 0.85171 -0.09297 -0.00906 0.24435 1.17434 0.81403 0.75170 0.51463 0.91970 0.92957 0.78380 0.03713 0.07767 0.22796 1.17435 0.81404 0.75341 0.51944 0.94201 0.91533 0.77283 0.11503 -0.02834 0.22344 0.50878 0.20966 0.51321 0.22523 0.51347 0.22708 1.5616 1.3542 -0.0004 2.0670 -126.1160 -140.4910 -136.9311 -1.8650 0.0013 0.0001 8.3967 -5.9783 -2.4184 -1.8650 0.0013 0.0001 132.5158 -1.1060 -0.0030 14.8251 16.3323 -0.0041 20.3220 -4.3209 -0.0033 0.0040 -5363.9580 -3362.7187 -145.7145 -71.5951 -0.0188 -45.9143 -0.0061 -0.0298 -0.0019 -1495.2685 -1002.3207 -603.8558 -0.0003 0.0022 -15.9295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.39279999999985 AuxInfo=1/0/N:17,18,15,12,14,11,16,8,7,13,10,9,2,4,1,5,3,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s2s8;s3s9;s4s10;s11;s5s13s15;s12;s14s17;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.248933 0.000000 6.454361 7.713590 0.000000 7.723251 6.454852 5.513227 0.000000 5.455459 7.969860 3.313519 8.268502 0.000000 5.211316 5.216584 3.075254 3.108376 5.252529 0.000000 2.858366 3.603829 4.153308 5.051829 4.670375 2.352954 0.000000 3.604452 2.860800 5.036544 4.159857 6.098779 2.355836 1.481293 0.000000 4.133421 4.936933 2.777722 4.493218 4.073472 1.401620 1.435471 2.318522 0.000000 4.936186 4.139377 4.465917 2.789059 6.307959 1.405161 2.316889 1.436302 2.234529 0.000000 1.806737 3.887419 4.652806 6.468650 4.097845 3.642927 1.422016 2.724994 2.411319 3.737145 0.000000 3.888686 1.809649 6.453334 4.651008 7.393656 3.648785 2.724559 1.422488 3.739065 2.415735 3.646549 0.000000 4.660995 6.128306 1.793368 5.494533 2.797577 2.455161 2.524771 3.685442 1.402061 3.581873 2.860443 5.092551 0.000000 6.118229 4.652610 5.470582 1.802386 7.638169 2.466076 3.678047 2.514118 3.583285 1.399507 5.084424 2.848986 4.865791 0.000000 2.719877 5.283680 4.130458 7.209306 2.770904 4.153589 2.462207 3.926551 2.755412 4.658742 1.408596 5.001192 2.451890 6.055987 0.000000 4.064798 6.246566 2.823062 6.800598 1.803251 3.700558 2.868073 4.298489 2.388721 4.600438 2.456505 5.592276 1.407771 5.968809 1.412408 0.000000 5.287489 2.728744 7.185584 4.113287 8.557760 4.157971 3.925135 2.460614 4.659044 2.756480 5.001381 1.410307 6.059628 2.435583 6.314551 6.758690 0.000000 6.258872 4.078470 6.783021 2.804247 8.677477 3.718192 4.309294 2.878808 4.613884 2.402287 5.603461 2.467699 5.981404 1.404606 6.771122 6.930990 1.414535 0.000000 2.796722 5.799738 4.990753 8.294734 2.878305 5.246018 3.447060 4.863651 3.847950 5.706815 2.167342 5.802870 3.433934 7.097587 1.092580 2.167910 7.167763 7.737442 0.000000 5.796030 2.795406 8.270907 4.974900 9.524176 5.250715 4.857742 3.441907 5.704738 3.849603 5.797070 2.161613 7.099472 3.422698 7.161747 7.720942 1.093123 2.170922 7.940300 0.000000 7.306043 4.905438 7.640620 2.956077 9.707804 4.626757 5.398921 3.971824 5.634753 3.401523 6.696212 3.453046 6.975800 2.171430 7.859761 7.980945 2.180049 1.093161 8.830239 2.501045 0.000000 0.3136221 0.2075644 0.1249011 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= 210 210 210 210 212 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 43747 LenC2= 7397 LenP2D= 22910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.97D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 211 211 211 211 211 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2833.19069979048 -2833.22819336756 -0.037493577076 -2833.38079187979 -0.152598512228 -2833.37287014169 0.007921738095 -2833.41491471446 -0.042044572773 -2833.43209385644 -0.017179141973 -2833.43240344430 -0.000309587866 -2833.43245452238 -0.000051078074 -2833.43246401673 -0.000009494354 -2833.43262932450 -0.000165307772 -2833.43262968034 -0.000000355833 -2833.43262916934 0.000000511001 -2833.43262985089 -0.000000681555 -2833.43262985894 -0.000000008047 -2833.43262985946 -0.000000000526 -2833.43262985950 -0.000000000040 -2833.43262985956 -0.000000000055 -2833.43262985954 0.000000000014 -2833.43262986 18 2.826168147749e+03 -1.048566538461e+04 2.937006096333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023138. IVT= 174984 IEndB= 174984 NGot= 4160749568 MDV= 3831574859 LenX= 3831574859 LenY= 3831523342 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.14363469e-01 5.32795750e-01 -1.45703435e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.003186383 0.054624085 -0.000021494 0.002387106 0.056444194 0.000027293 -0.010556171 -0.035760450 0.000006053 0.006698444 -0.043223530 -0.000003401 -0.034378258 -0.008642835 -0.000000481 -0.006160213 -0.048069266 -0.000021467 -0.010224526 0.032169202 0.000036851 0.016289921 0.031633813 -0.000037940 -0.024801654 -0.000233878 0.000017482 0.026112069 -0.008068862 0.000017492 -0.021930535 -0.039385090 -0.000060664 0.016996600 -0.039137642 0.000042254 0.009288741 0.015418989 -0.000004099 -0.004899870 0.029684167 -0.000003318 0.001293498 0.005358799 0.000045049 0.016348007 0.002188180 -0.000008050 0.002959753 -0.000521459 -0.000049039 0.008868091 -0.006939553 0.000014835 -0.001112107 0.001600916 -0.000001610 0.000331427 0.004316316 0.000002056 0.003303291 -0.003456096 0.000002198 0.056444194 0.018867693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2833.46577300155 -2833.46583300164 -0.000060000084 -2833.46581205871 0.000020942924 -2833.46585032628 -0.000038267564 -2833.46585192393 -0.000001597657 -2833.46606493109 -0.000213007155 -2833.46606519130 -0.000000260214 -2833.46606448344 0.000000707863 -2833.46606540202 -0.000000918584 -2833.46606542280 -0.000000020778 -2833.46606542329 -0.000000000487 -2833.46606542341 -0.000000000124 -2833.46606542342 -0.000000000012 -2833.46606542 13 2.824534276362e+03 -1.038107623215e+04 2.885657316156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023138. IVT= 174984 IEndB= 174984 NGot= 4160749568 MDV= 3831574859 LenX= 3831574859 LenY= 3831523342 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O O O O O O O O O O O O O O O O O O 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9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97500 1.00954 1.09529 0.92350 1.80370 1.78121 1.80237 0.22680 0.22897 0.22764 0.94012 0.64985 0.91527 0.93648 0.54378 0.96332 0.74385 1.22400 0.97495 1.00963 1.09402 0.92318 1.80402 1.78098 1.80234 0.22685 0.22898 0.22768 0.94334 0.64684 0.91444 0.94716 0.54202 0.96577 0.74385 1.22399 0.97514 1.00925 1.09943 0.91355 1.80297 1.78134 1.80264 0.22677 0.22893 0.22749 0.93244 0.65190 0.92024 0.90449 0.54165 0.95560 0.74384 1.22400 0.97495 1.00963 1.09519 0.91999 1.80338 1.78113 1.80266 0.22692 0.22894 0.22762 0.93530 0.64907 0.91895 0.93832 0.54252 0.96509 0.74385 1.22400 0.97495 1.00971 1.09564 0.92185 1.78167 1.80300 1.80250 0.22888 0.22690 0.22763 0.65625 0.93101 0.91683 0.54672 0.92715 0.96362 1.13239 0.85921 0.95884 0.90193 0.97652 1.18239 1.26339 0.17637 0.32332 0.44721 1.17427 0.81386 0.74643 0.42702 0.89561 0.89014 0.84296 -0.17006 -0.26485 0.22141 1.17428 0.81386 0.74721 0.42421 0.89730 0.88956 0.83891 -0.18632 -0.23296 0.22264 1.17435 0.81376 0.76713 0.32397 0.85544 0.84883 0.85658 -0.17130 -0.01075 0.19703 1.17436 0.81375 0.76793 0.32357 0.83138 0.87009 0.85899 -0.14364 -0.02996 0.19684 1.17443 0.81388 0.73341 0.77901 0.93395 0.77605 0.83451 0.11607 -0.05730 0.24982 1.17444 0.81389 0.73427 0.77570 0.94074 0.76627 0.83536 0.10417 -0.03579 0.25007 1.17431 0.81396 0.72245 0.77144 0.92014 0.79601 0.87462 0.07901 -0.07582 0.24597 1.17436 0.81397 0.73039 0.75826 0.93880 0.78237 0.85667 0.09680 -0.05653 0.25257 1.17433 0.81403 0.74914 0.52290 0.91803 0.91363 0.79841 0.05443 0.08373 0.21730 1.17443 0.81393 0.73927 0.69806 0.77911 0.93215 0.83989 -0.07451 -0.03093 0.24504 1.17437 0.81407 0.75247 0.52458 0.91803 0.92056 0.78037 0.04545 0.06372 0.23091 1.17438 0.81407 0.75408 0.54048 0.94091 0.90561 0.76799 0.11713 -0.00426 0.22483 0.50540 0.20988 0.50957 0.22761 0.50926 0.22597 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H 0.009322 -0.000053 0.058307 0.012503 0.017834 -0.221565 0.423208 0.411323 0.344956 0.336694 -0.353830 -0.359136 -0.322096 -0.347662 -0.245938 -0.116442 -0.224517 -0.235227 0.284718 0.262828 0.264773 0.00000 6.74851035e-01 4.28658153e-01 -1.39376391e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7153 1.0895 0.0000 2.0321 -124.2349 -143.2742 -138.1521 -2.4612 0.0003 -0.0001 10.9855 -8.0538 -2.9317 -2.4612 0.0003 -0.0001 143.4574 -8.9586 0.0097 13.8621 15.9505 0.0029 21.3887 -5.2092 0.0031 0.0005 -5525.2077 -3620.9946 -147.8872 -113.2958 -0.0585 -74.6094 0.0010 -0.0675 0.0026 -1577.7992 -1044.8591 -650.9067 -0.0006 -0.0208 -26.4290 0 -2833.4660654 9.446E-9 2.882E-4 8.1674567,-5.987802,-2.1796548,-1.8298049,0.000186,-0.0001102 C01 [X(C12H3Cl5O1)] 0.674851 0.4286582 -0.0000139 @ 0.000240191 0.000411724 0.000000836 -0.000171521 0.000510307 -0.000000771 0.000099313 0.000257998 0.000000140 0.000040031 -0.000199941 -0.000000210 0.000237028 0.000082006 -0.000000120 0.000127281 0.000262851 0.000000013 0.000779302 0.000043441 0.000002229 -0.000827533 0.000242830 -0.000002429 0.000058167 -0.000095325 0.000000305 -0.000161586 -0.000334117 -0.000000366 0.000269918 -0.000642297 0.000000819 -0.000193825 -0.000730168 -0.000000703 -0.000234567 -0.000198331 -0.000000115 0.000056469 0.000547273 0.000000407 -0.000368744 0.000537835 -0.000001469 -0.000190102 -0.000540992 0.000000157 0.000175224 0.000594312 0.000001207 0.000077242 -0.000566013 -0.000000036 0.000098892 -0.000065948 0.000000033 -0.000076887 -0.000050059 0.000000034 -0.000034294 -0.000067385 0.000000039 337.39279999999985 AuxInfo=1/0/N:17,18,15,12,14,11,16,8,7,13,10,9,2,4,1,5,3,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s2s8;s3s9;s4s10;s11;s5s13s15;s12;s14s17;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000051121 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H3Cl5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.39279999999985 0 1 AuxInfo=1/0/N:17,18,15,12,14,11,16,8,7,13,10,9,2,4,1,5,3,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s2s8;s3s9;s4s10;s11;s5s13s15;s12;s14s17;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30476.inp" -scrdir="/scratch/" chk=000051121-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 000051121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000925 0.000295 0.008835 0.002501 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.227312e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1837.4185071001 226 504 226 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.39279999999985 AuxInfo=1/0/N:17,18,15,12,14,11,16,8,7,13,10,9,2,4,1,5,3,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s2s8;s3s9;s4s10;s11;s5s13s15;s12;s14s17;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.248933 0.000000 6.454362 7.713591 0.000000 7.723252 6.454853 5.513227 0.000000 5.455460 7.969860 3.313519 8.268502 0.000000 5.211316 5.216585 3.075254 3.108377 5.252529 0.000000 2.858366 3.603830 4.153309 5.051830 4.670375 2.352955 0.000000 3.604452 2.860800 5.036545 4.159858 6.098779 2.355836 1.481293 0.000000 4.133421 4.936933 2.777722 4.493218 4.073473 1.401620 1.435471 2.318522 0.000000 4.936186 4.139377 4.465917 2.789060 6.307959 1.405161 2.316889 1.436302 2.234528 0.000000 1.806737 3.887419 4.652807 6.468650 4.097846 3.642927 1.422015 2.724993 2.411319 3.737144 0.000000 3.888686 1.809649 6.453334 4.651009 7.393656 3.648784 2.724559 1.422487 3.739064 2.415735 3.646549 0.000000 4.660995 6.128306 1.793369 5.494533 2.797577 2.455161 2.524770 3.685442 1.402061 3.581873 2.860442 5.092551 0.000000 6.118230 4.652611 5.470582 1.802386 7.638169 2.466076 3.678048 2.514118 3.583285 1.399508 5.084425 2.848986 4.865791 0.000000 2.719877 5.283680 4.130459 7.209307 2.770904 4.153590 2.462207 3.926551 2.755412 4.658742 1.408597 5.001192 2.451890 6.055987 0.000000 4.064799 6.246567 2.823062 6.800599 1.803250 3.700559 2.868073 4.298490 2.388722 4.600438 2.456506 5.592276 1.407771 5.968810 1.412409 0.000000 5.287488 2.728744 7.185584 4.113287 8.557760 4.157971 3.925135 2.460614 4.659043 2.756480 5.001381 1.410307 6.059628 2.435584 6.314551 6.758690 0.000000 6.258872 4.078470 6.783020 2.804248 8.677476 3.718191 4.309294 2.878808 4.613883 2.402286 5.603460 2.467698 5.981403 1.404606 6.771122 6.930990 1.414535 0.000000 2.796722 5.799738 4.990754 8.294735 2.878306 5.246018 3.447059 4.863651 3.847950 5.706815 2.167342 5.802870 3.433934 7.097588 1.092579 2.167910 7.167763 7.737442 0.000000 5.796031 2.795406 8.270907 4.974901 9.524176 5.250716 4.857742 3.441907 5.704738 3.849603 5.797071 2.161613 7.099472 3.422699 7.161747 7.720943 1.093124 2.170922 7.940300 0.000000 7.306043 4.905438 7.640620 2.956077 9.707804 4.626756 5.398921 3.971824 5.634753 3.401523 6.696212 3.453046 6.975800 2.171430 7.859761 7.980945 2.180049 1.093162 8.830239 2.501045 0.000000 C12H3Cl5O 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 0 337.39279999999985 AuxInfo=1/0/N:17,18,15,12,14,11,16,8,7,13,10,9,2,4,1,5,3,6/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:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s1s7;s2s8;s3s9;s4s10;s11;s5s13s15;s12;s14s17;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.3136220 0.2075644 0.1249011 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= 9045 NPrTT= 43747 LenC2= 7397 LenP2D= 22910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.97D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 210 210 210 210 211 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2833.26242347150 -2833.28143560932 -0.019012137825 -2833.39947439141 -0.118038782086 -2833.40062387983 -0.001149488421 -2833.46235951852 -0.061735638689 -2833.46524058974 -0.002881071225 -2833.46576400222 -0.000523412476 -2833.46579888468 -0.000034882463 -2833.46580736332 -0.000008478638 -2833.46598331725 -0.000175953929 -2833.46598362975 -0.000000312502 -2833.46598326440 0.000000365353 -2833.46598383719 -0.000000572791 -2833.46598385451 -0.000000017317 -2833.46598385513 -0.000000000624 -2833.46598385530 -0.000000000173 -2833.46598385529 0.000000000018 -2833.46598386 17 2.824534682453e+03 -1.038107703982e+04 2.885657866411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023498. IVT= 175344 IEndB= 175344 NGot= 4160749568 MDV= 3831574499 LenX= 3831574499 LenY= 3831522982 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334854922. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.81D-14 1.52D-09 XBig12= 6.58D+02 1.41D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.81D-14 1.52D-09 XBig12= 1.43D+02 2.17D+00. 63 vectors produced by pass 2 Test12= 1.81D-14 1.52D-09 XBig12= 1.66D+00 2.34D-01. 63 vectors produced by pass 3 Test12= 1.81D-14 1.52D-09 XBig12= 4.03D-03 7.19D-03. 63 vectors produced by pass 4 Test12= 1.81D-14 1.52D-09 XBig12= 2.42D-06 2.10D-04. 27 vectors produced by pass 5 Test12= 1.81D-14 1.52D-09 XBig12= 4.04D-10 1.84D-06. 2 vectors produced by pass 6 Test12= 1.81D-14 1.52D-09 XBig12= 8.33D-14 2.30D-08. 1 vectors produced by pass 7 Test12= 1.81D-14 1.52D-09 XBig12= 3.86D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 345 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.947 -2.332 236.818 0.002 0.000 63.261 496.786 -15.322 511.053 0.002 0.000 92.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079.600S 2017-05-16T06:05:21.000+02:00 -100.73376 -100.73240 -100.72846 -100.72677 -100.72335 -18.86592 -10.01605 -10.01139 -10.00722 -10.00697 -10.00530 -10.00144 -9.99752 -9.97788 -9.97673 -9.95439 -9.95224 -9.94747 -9.21240 -9.21125 -9.20722 -9.20596 -9.20256 -7.03904 -7.03754 -7.03356 -7.03217 -7.02868 -7.02419 -7.02336 -7.02316 -7.02245 -7.01906 -7.01846 -7.01794 -7.01711 -7.01458 -7.01377 -1.06371 -0.86551 -0.85045 -0.82825 -0.81777 -0.80408 -0.78570 -0.77159 -0.74400 -0.71707 -0.68641 -0.68143 -0.61887 -0.61493 -0.57888 -0.54612 -0.51187 -0.50149 -0.49694 -0.45550 -0.45373 -0.45261 -0.43974 -0.42770 -0.42184 -0.39802 -0.39463 -0.39193 -0.37986 -0.37041 -0.36782 -0.35109 -0.34914 -0.33904 -0.31669 -0.30925 -0.30226 -0.29606 -0.29011 -0.28837 -0.28511 -0.27540 -0.26813 -0.25399 -0.23165 -0.22883 -0.10533 -0.07763 -0.07315 -0.06472 -0.04551 -0.04446 -0.03545 -0.03338 0.00109 0.04927 0.06527 0.08756 0.10090 0.11196 0.12858 0.13694 0.14584 0.15817 0.16318 0.18557 0.19390 0.20483 0.21509 0.22502 0.23566 0.25182 0.26189 0.26616 0.29303 0.29319 0.29596 0.30272 0.31356 0.31729 0.32205 0.32956 0.34750 0.34906 0.35627 0.35790 0.36129 0.36334 0.36735 0.38322 0.39535 0.39827 0.40623 0.41784 0.42899 0.46091 0.46396 0.46844 0.48776 0.49429 0.50915 0.51569 0.52471 0.54163 0.55017 0.57282 0.58652 0.59302 0.59972 0.62260 0.62388 0.63402 0.65669 0.65953 0.66821 0.67265 0.68980 0.69974 0.70313 0.71931 0.72162 0.74050 0.75802 0.78318 0.79240 0.81248 0.83648 0.84891 0.86503 0.89677 0.91871 0.92287 0.93289 0.95289 0.98825 1.00354 1.01718 1.05270 1.07264 1.10597 1.11402 1.13397 1.14253 1.16854 1.19786 1.21551 1.26430 1.33118 1.38124 1.74834 5.83234 5.83505 5.83883 5.84303 5.85534 5.86760 5.87127 5.87845 5.88134 5.88618 5.89086 5.89519 5.90771 5.93408 6.01944 8.72186 8.81179 8.83919 8.87008 8.89579 22.18604 22.39714 22.47944 22.51602 22.52979 22.54765 22.60594 22.62481 22.65214 22.68789 22.74467 22.76113 41.50475 217.61602 217.71964 217.74705 217.77901 217.81234 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 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H 0.009265 -0.000083 0.058361 0.012592 0.017773 -0.221573 0.423392 0.411296 0.345160 0.336464 -0.353966 -0.358984 -0.322266 -0.347777 -0.245853 -0.116477 -0.224478 -0.235143 0.284717 0.262823 0.264757 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 15 16 17 18 Cl Cl Cl Cl Cl O C C C C C C C C C C C C 0.009265 -0.000083 0.058361 0.012592 0.017773 -0.221573 0.423392 0.411296 0.345160 0.336464 -0.353966 -0.358984 -0.322266 -0.347777 0.038864 -0.116477 0.038345 0.029614 0.00000 -7.12506657e-01 3.62744466e-01 1.39783198e-05 2.70946744e+02 -2.33195730e+00 2.36818423e+02 2.31090713e-03 2.70321247e-04 6.32607618e+01 -7.4625 -3.9857 -0.0017 -0.0010 0.0013 4.3786 25.9979 54.9488 84.2502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9394 54.9477 84.2497 93.9346 106.3536 152.6810 161.1539 177.1070 186.2422 201.8916 258.5312 282.5007 301.1625 312.1455 330.0951 337.3591 365.9892 417.8642 458.4123 520.9377 536.7203 536.9277 551.2401 571.4141 593.3374 609.1217 663.0054 701.6248 724.4930 758.7112 763.1919 804.4795 853.0764 860.8023 903.8287 923.5087 933.5730 1032.2294 1116.2131 1126.5489 1175.2447 1196.9013 1224.0792 1249.3617 1305.5683 1335.7940 1382.4480 1413.4599 1432.1519 1459.1131 1541.9753 1565.8031 1590.8507 1623.6714 3168.3418 3183.1083 3186.3903 29.3263 20.2122 8.0909 17.5602 27.5913 26.7741 8.5963 26.8082 27.5698 19.9909 10.0018 7.0091 19.3598 28.4990 6.1602 21.8104 9.7230 10.0765 8.6838 9.1177 5.5131 9.3612 4.8620 5.5230 9.1791 8.2156 8.3411 9.9924 8.4145 9.7631 11.5778 1.3291 1.4026 11.0184 8.2233 11.1293 1.3410 10.0645 2.7302 2.9521 1.7289 4.8859 2.3700 2.2642 7.7352 4.4913 10.9235 10.9171 3.7731 3.3484 9.4852 8.6339 10.4313 10.8473 1.0887 1.0926 1.0972 0.0116 0.0360 0.0338 0.0913 0.1839 0.3677 0.1315 0.4954 0.5634 0.4801 0.3939 0.3296 1.0346 1.6360 0.3955 1.4625 0.7673 1.0366 1.0752 1.4578 0.9357 1.5901 0.8705 1.0625 1.9039 1.7960 2.1603 2.8982 2.6022 3.3113 3.9732 0.5068 0.6014 4.8103 3.9579 5.5924 0.6886 6.3182 2.0042 2.2074 1.4070 4.1239 2.0922 2.0823 7.7682 4.7217 12.3001 12.8506 4.5595 4.2002 13.2877 12.4719 15.5542 16.8488 6.4393 6.5227 6.5636 0.0068 0.2393 0.8497 0.0311 0.1970 0.2251 1.0722 0.1850 0.0993 0.4256 0.1551 0.0004 1.7249 0.0417 0.0680 2.4719 2.1841 0.4182 12.4924 15.0499 2.2696 17.5701 1.0597 18.5630 3.5973 0.8904 4.8955 10.4240 0.3555 0.0027 21.2339 42.3577 20.5714 53.8635 45.1110 88.7237 0.0094 31.5737 84.5353 118.2697 31.0248 3.1519 25.7303 4.6223 38.5461 90.0410 0.3649 18.4137 25.8026 111.2519 20.9820 3.0363 64.1458 9.1169 0.4894 1.9617 0.1964 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.59 0.00 0.00 -0.57 0.00 0.00 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