Gaussian 09 GINC-KIMIK2029 CBGUSER 000266295 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.8963999999999 0 1 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:16ClClClClO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s14;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5969.inp" -scrdir="/scratch/" chk=000266295.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 8 9 11 13 14 9 10 11 12 13 14 9 11 13 10 12 14 10 12 15 16 1.709 1.709 1.7014 1.7014 1.2043 1.2043 1.4012 1.3994 1.5087 1.4012 1.3995 1.5087 1.4005 1.4081 1.1018 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 12 1 1 7 2 2 8 3 3 7 4 4 8 5 5 7 6 6 8 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 13 13 12 14 14 7 10 10 8 9 9 7 12 12 8 11 11 7 15 15 8 16 16 118.8583 120.4621 120.6796 118.856 120.4545 120.6895 119.8512 119.5078 120.6374 119.8518 119.5052 120.6394 119.9912 119.5048 120.5017 120.0004 119.4984 120.4988 121.8823 123.524 114.5922 121.8881 123.52 114.5905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 10 10 10 10 12 12 12 12 1 10 1 10 3 12 3 12 5 15 5 15 2 9 2 9 4 11 4 11 6 16 6 16 2 8 2 8 4 8 4 8 179.4656 0.1568 -0.5967 -179.9056 -179.8953 0.6541 0.1672 -179.2834 138.3553 -42.0809 -41.7082 137.8556 179.4696 0.1566 -0.6001 -179.9131 -179.9103 0.6543 0.1596 -179.2759 138.367 -42.0473 -41.704 137.8817 0.8063 -179.8783 -179.8826 -0.5671 0.037 179.4752 179.4902 -1.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 5460 NPrTT= 26402 LenC2= 4674 LenP2D= 14865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.72D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00651 0.01146 0.01586 0.01770 0.02034 0.02048 0.02057 0.02077 0.02083 0.02086 0.06853 0.07081 0.15848 0.16028 0.17522 0.22075 0.22305 0.24810 0.24997 0.24998 0.25001 0.25009 0.25277 0.27398 0.30459 0.31481 0.33454 0.33502 0.34739 0.34861 0.35725 0.38359 0.40966 0.42149 0.43254 0.45852 0.46448 0.54840 0.65360 0.93199 1.02707 RFO step: Lambda=-2.26826217D-08. 1 2 0.00036787 0.00000010 0.00000012 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.43565 3.43565 3.39892 3.39892 2.36516 2.36516 2.69214 2.69105 2.85470 2.69212 2.69107 2.85471 2.65831 2.68069 2.09874 2.09875 2.05220 2.06794 2.16280 2.05220 2.06783 2.16291 2.09485 2.07040 2.11777 2.09479 2.07043 2.11780 2.10183 2.06812 2.11318 2.10190 2.06808 2.11315 2.19736 2.10983 1.97599 2.19741 2.10982 1.97595 3.12707 0.00553 -0.03709 3.12456 3.13455 0.00392 0.01686 -3.11378 2.93920 -0.20087 -0.22650 2.91662 3.12714 0.00556 -0.03706 3.12455 3.13450 0.00389 0.01685 -3.11376 2.93921 -0.20095 -0.22653 2.91650 0.02908 -3.13226 -3.13230 -0.01045 0.01282 -3.13956 -3.13952 -0.00871 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00007 0.00007 0.00009 0.00009 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00007 0.00004 0.00003 -0.00008 0.00005 0.00003 0.00017 0.00011 0.00024 0.00018 -0.00010 -0.00004 -0.00018 -0.00012 0.00022 0.00026 0.00030 0.00033 0.00016 0.00011 0.00023 0.00017 -0.00010 -0.00005 -0.00017 -0.00012 0.00017 0.00033 0.00023 0.00040 -0.00026 -0.00021 -0.00020 -0.00014 0.00012 0.00007 0.00007 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 0.00004 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00005 0.00004 0.00003 -0.00005 -0.00006 0.00010 -0.00004 0.00012 -0.00007 -0.00007 0.00003 0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00011 0.00006 0.00005 0.00013 -0.00004 -0.00009 0.00004 -0.00001 -0.00003 0.00006 0.00001 0.00017 0.00012 -0.00016 -0.00008 -0.00027 -0.00019 0.00031 0.00021 0.00042 0.00032 -0.00006 -0.00004 0.00013 0.00016 -0.00005 -0.00003 -0.00026 -0.00025 0.00028 0.00021 0.00049 0.00042 0.00002 0.00000 0.00007 0.00005 0.00018 0.00017 0.00011 0.00009 0.00004 0.00005 0.00008 0.00007 -0.00004 -0.00004 0.00001 0.00007 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00001 -0.00008 -0.00003 0.00011 -0.00007 0.00017 -0.00009 -0.00008 0.00003 0.00006 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00002 -0.00010 0.00003 0.00007 0.00006 0.00001 -0.00007 -0.00004 0.00004 0.00000 0.00024 0.00012 0.00041 0.00030 -0.00026 -0.00013 -0.00044 -0.00031 0.00053 0.00047 0.00072 0.00065 0.00010 0.00007 0.00036 0.00033 -0.00014 -0.00008 -0.00042 -0.00036 0.00044 0.00054 0.00072 0.00082 -0.00024 -0.00021 -0.00012 -0.00010 0.00030 0.00024 0.00017 0.00011 3.43569 3.43570 3.39900 3.39900 2.36512 2.36513 2.69215 2.69111 2.85470 2.69217 2.69109 2.85470 2.65831 2.68064 2.09876 2.09876 2.05213 2.06791 2.16292 2.05213 2.06800 2.16282 2.09477 2.07042 2.11783 2.09482 2.07039 2.11780 2.10187 2.06807 2.11320 2.10180 2.06811 2.11322 2.19742 2.10984 1.97592 2.19737 2.10986 1.97595 3.12730 0.00565 -0.03668 3.12486 3.13429 0.00379 0.01642 -3.11409 2.93973 -0.20040 -0.22578 2.91727 3.12724 0.00563 -0.03670 3.12488 3.13435 0.00381 0.01642 -3.11412 2.93965 -0.20041 -0.22580 2.91732 0.02884 -3.13247 -3.13242 -0.01055 0.01312 -3.13932 -3.13935 -0.00860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.001513 0.000368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.781281e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 7 7 7 8 8 8 9 11 13 14 9 10 11 12 13 14 9 11 13 10 12 14 10 12 15 16 1.8181 1.8181 1.7986 1.7986 1.2516 1.2516 1.4246 1.424 1.5106 1.4246 1.4241 1.5106 1.4067 1.4186 1.1106 1.1106 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 9 9 11 10 10 12 1 1 7 2 2 8 3 3 7 4 4 8 5 5 7 6 6 8 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 11 13 13 12 14 14 7 10 10 8 9 9 7 12 12 8 11 11 7 15 15 8 16 16 117.5826 118.4841 123.9195 117.5826 118.4781 123.9255 120.026 118.6249 121.3394 120.0226 118.6269 121.3408 120.4262 118.4945 121.0764 120.4299 118.4923 121.0748 125.8997 120.8846 113.2156 125.9025 120.8838 113.2137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 1 1 7 7 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 10 10 10 10 12 12 12 1 10 1 10 3 12 3 12 5 15 5 15 2 9 2 9 4 11 4 11 6 16 6 16 2 8 2 8 4 8 4 179.1678 0.3171 -2.1251 179.0243 179.5967 0.2243 0.9661 -178.4063 168.4037 -11.509 -12.9772 167.1101 179.1717 0.3184 -2.1233 179.0235 179.5934 0.223 0.9652 -178.4052 168.4043 -11.5135 -12.979 167.1032 1.666 -179.4651 -179.4676 -0.5988 0.7344 -179.8834 -179.8814 -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 0 269.8963999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:16ClClClClO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s14;/rC:;;;;;;;;;;;;;;;; 0.000000 3.083989 0.000000 5.379303 6.200654 0.000000 6.200704 5.379539 3.083790 0.000000 4.052717 6.197905 2.873860 5.501618 0.000000 6.198044 4.052661 5.502228 2.874632 7.254384 0.000000 2.695879 3.998923 2.689503 3.994566 2.376101 5.080152 0.000000 3.998971 2.695907 3.994646 2.689691 5.079922 2.376198 2.828728 0.000000 1.708950 2.690638 3.982057 4.491792 3.535877 4.740992 1.401220 2.434171 0.000000 2.690667 1.708957 4.491736 3.982197 4.740831 3.535939 2.434133 1.401237 1.400520 0.000000 3.987622 4.499299 1.701393 2.690133 2.971446 4.345386 1.399414 2.437509 2.411349 2.790428 0.000000 4.499333 3.987686 2.690204 1.701410 4.345051 2.971773 2.437492 1.399474 2.790468 2.411387 1.408085 0.000000 3.022220 5.211807 3.024815 5.213173 1.204298 6.565535 1.508709 4.337429 2.526482 3.817149 2.527667 3.823692 0.000000 5.211772 3.022092 5.213466 3.025355 6.565318 1.204302 4.337458 1.508739 3.817142 2.526427 3.823824 2.527868 5.846155 0.000000 2.761046 5.333304 3.954126 6.035999 2.032226 7.101645 2.207649 4.897064 2.799264 4.159809 3.380751 4.574425 1.101799 6.380845 0.000000 5.332920 2.760461 6.036288 3.954844 7.101335 2.032197 4.896957 2.207660 4.159561 2.798969 4.574541 3.381020 6.380697 1.101805 6.890140 0.000000 0.4794391 0.4554965 0.2358186 -18.80115 -10.02092 -10.02091 -10.01205 -10.01171 -10.00884 -10.00853 -9.97311 -9.97308 -9.23284 -9.23279 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6PZ 15 H 1S 2S 16 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|16 H 1S|2S 0.74383 1.22402 0.97476 1.00913 1.09418 0.92167 1.79889 1.78773 1.80210 0.22692 0.22780 0.22722 0.88275 0.74095 0.91685 0.80356 0.59381 0.93539 0.74383 1.22402 0.97476 1.00913 1.09418 0.92168 1.79890 1.78773 1.80210 0.22692 0.22780 0.22722 0.88278 0.74092 0.91685 0.80360 0.59377 0.93539 0.74383 1.22401 0.97486 1.00886 1.09817 0.91371 1.79960 1.78741 1.80170 0.22668 0.22785 0.22717 0.89398 0.73693 0.91263 0.79452 0.58074 0.92404 0.74383 1.22401 0.97486 1.00886 1.09817 0.91371 1.79961 1.78740 1.80170 0.22668 0.22785 0.22717 0.89401 0.73688 0.91263 0.79460 0.58070 0.92404 1.13252 0.85913 0.98309 0.84766 1.26692 1.06322 1.05242 0.33935 0.27111 0.30331 1.13252 0.85913 0.98309 0.84765 1.26684 1.06335 1.05237 0.33927 0.27115 0.30335 1.17428 0.81387 0.75364 0.37122 0.92192 0.90017 0.80847 -0.08741 -0.54276 0.18711 1.17428 0.81387 0.75363 0.37129 0.92190 0.90015 0.80846 -0.08745 -0.54278 0.18712 1.17428 0.81382 0.73839 0.68845 0.90853 0.85372 0.85963 0.15287 -0.00969 0.25142 1.17428 0.81382 0.73839 0.68845 0.90853 0.85371 0.85963 0.15296 -0.00971 0.25142 1.17429 0.81382 0.74122 0.66989 0.91105 0.86177 0.84629 0.14270 -0.00985 0.24854 1.17429 0.81382 0.74121 0.66993 0.91103 0.86175 0.84629 0.14279 -0.00985 0.24853 1.17453 0.81389 0.79496 0.46419 0.90035 0.82487 0.80122 0.10887 0.14996 0.13511 1.17453 0.81389 0.79496 0.46421 0.90032 0.82496 0.80114 0.10885 0.15004 0.13510 0.51458 0.27872 0.51458 0.27875 -0.0009 -2.3788 -0.0003 2.3788 -119.3587 -106.9004 -104.1715 0.0000 8.6902 -0.0008 -9.2152 3.2432 5.9720 0.0000 8.6902 -0.0008 -0.0284 6.4491 -0.0158 0.0063 -36.6490 -0.0100 0.0014 0.2636 -0.0035 2.0495 -2803.5189 -2402.0709 -136.3297 0.0380 51.8806 0.0408 0.0208 -48.4079 0.0205 -808.2788 -419.0123 -438.4252 -0.0042 -8.7489 0.0131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.8963999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:16ClClClClO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s14;/rC:;;;;;;;;;;;;;;;; 0.000000 3.149093 0.000000 5.612851 6.432312 0.000000 6.432341 5.612855 3.134728 0.000000 4.280860 6.471882 2.906085 5.646636 0.000000 6.471806 4.280586 5.646941 2.906507 7.486380 0.000000 2.815496 4.125912 2.803073 4.112480 2.462888 5.260144 0.000000 4.125893 2.815434 4.112502 2.803138 5.260047 2.462921 2.888678 0.000000 1.818070 2.781159 4.108989 4.614512 3.692225 4.914283 1.424620 2.468412 0.000000 2.781134 1.818066 4.614486 4.109022 4.914268 3.692173 2.468405 1.424608 1.406718 0.000000 4.123894 4.633932 1.798630 2.771588 3.053859 4.465161 1.424042 2.475001 2.436420 2.816296 0.000000 4.633960 4.123864 2.771616 1.798633 4.464992 3.054041 2.475008 1.424055 2.816321 2.436421 1.418559 0.000000 3.065202 5.290548 3.191868 5.357349 1.251590 6.761022 1.510643 4.397905 2.522761 3.830426 2.590525 3.884329 0.000000 5.290417 3.064953 5.357474 3.192118 6.760933 1.251589 4.397902 1.510646 3.830375 2.522674 3.884374 2.590611 5.905944 0.000000 2.476845 5.208553 4.283427 6.266454 2.055955 7.345034 2.199588 4.910451 2.647759 4.049672 3.509165 4.666556 1.110606 6.377147 0.000000 5.208280 2.476488 6.266491 4.283652 7.344875 2.055950 4.910352 2.199570 4.049518 2.647605 4.666521 3.509201 6.377063 1.110611 6.691684 0.000000 0.4597346 0.4215477 0.2200652 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= 167 167 167 167 167 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 5460 NPrTT= 26402 LenC2= 4642 LenP2D= 14664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.14D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 165 165 165 165 165 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2295.51827717001 -2295.31334430682 0.204932863191 -2295.63963865518 -0.326294348360 -2295.65265613355 -0.013017478370 -2295.73824353756 -0.085587404009 -2295.73815975541 0.000083782147 -2295.73897426514 -0.000814509723 -2295.73899002505 -0.000015759917 -2295.73899294736 -0.000002922306 -2295.73927232423 -0.000279376871 -2295.73927265268 -0.000000328444 -2295.73927241191 0.000000240765 -2295.73927269989 -0.000000287979 -2295.73927270930 -0.000000009408 -2295.73927270952 -0.000000000219 -2295.73927270958 -0.000000000067 -2295.73927270960 -0.000000000015 -2295.73927270956 0.000000000033 -2295.73927271 18 2.289920986164e+03 -8.063732630993e+03 2.164522073443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199826. IVT= 113622 IEndB= 113622 NGot= 939524096 MDV= 818096799 LenX= 818096799 LenY= 818065382 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.69841288e-04 -9.35896661e-01 -1.28712308e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 8 8 6 6 6 6 6 6 6 6 1 1 -0.027782871 -0.043799515 -0.002461462 0.027776388 -0.043803368 0.002465122 -0.022278943 0.047797213 -0.003386631 0.022304731 0.047758056 0.003383538 -0.050172243 0.041272900 0.033135079 0.050163843 0.041287242 -0.033113969 -0.004346326 -0.004216562 -0.001791935 0.004340550 -0.004176875 0.001796045 0.016411609 0.028644362 -0.002030305 -0.016408561 0.028644871 0.002024437 0.017909314 -0.024843373 0.003232004 -0.017889091 -0.024868402 -0.003225363 0.042968755 -0.038040348 -0.025048656 -0.042987483 -0.038032098 0.025016179 -0.003476112 -0.006816513 -0.005327275 0.003466441 -0.006807590 0.005333193 0.050172243 0.026532319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2295.76909610286 -2295.76913265912 -0.000036556266 -2295.76913305503 -0.000000395909 -2295.76913311383 -0.000000058792 -2295.76913336531 -0.000000251484 -2295.76913337237 -0.000000007064 -2295.76913337271 -0.000000000340 -2295.76913337274 -0.000000000025 -2295.76913337279 -0.000000000047 -2295.76913337 9 2.288559794593e+03 -7.986281127248e+03 2.126582634266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199826. IVT= 113622 IEndB= 113622 NGot= 939524096 MDV= 818096799 LenX= 818096799 LenY= 818065382 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.754470 -100.754470 -100.740762 -100.740758 -18.802612 -18.802611 -10.032344 -10.032026 -10.029024 -10.028741 -10.024915 -10.024901 -9.995425 -9.995399 -9.233338 -9.233294 -9.219622 -9.219578 -7.059560 -7.059557 -7.046162 -7.046157 -7.045246 -7.045241 -7.044553 -7.044541 -7.031973 -7.031967 -7.030001 -7.029988 -0.994979 -0.994961 -0.893701 -0.856774 -0.830029 -0.810798 -0.790303 -0.746508 -0.698487 -0.673807 -0.600711 -0.575450 -0.558528 -0.521380 -0.482220 -0.470213 -0.447181 -0.439900 -0.439689 -0.424760 -0.408123 -0.398068 -0.392229 -0.389432 -0.377940 -0.370640 -0.339083 -0.337255 -0.324195 -0.316246 -0.306949 -0.304179 -0.286785 -0.278177 -0.256550 -0.236603 -0.234145 -0.164414 -0.108474 -0.102767 -0.098935 -0.063400 -0.047350 -0.037679 0.001667 0.049196 0.095024 0.104269 0.128816 0.133022 0.174015 0.177770 0.195567 0.210974 0.214086 0.224724 0.225221 0.238942 0.278609 0.285701 0.299171 0.311353 0.325364 0.327298 0.329669 0.338902 0.357163 0.360515 0.369987 0.379961 0.384315 0.386050 0.407446 0.420433 0.463761 0.477512 0.480138 0.494557 0.523639 0.528228 0.540013 0.582450 0.604983 0.614780 0.625672 0.640550 0.645126 0.681402 0.684106 0.684568 0.693223 0.697278 0.698714 0.710858 0.728842 0.751186 0.755639 0.795686 0.798420 0.825689 0.860074 0.893708 0.917401 0.955338 0.982551 1.014273 1.021125 1.068745 1.075820 1.115812 1.176975 1.191847 1.235582 1.268920 1.635397 1.638374 5.814938 5.826287 5.831834 5.845410 5.853074 5.854439 5.864046 5.866610 5.878544 5.894274 5.945357 5.968581 8.696845 8.770213 8.899345 8.923315 22.163246 22.469734 22.474088 22.502525 22.528912 22.613074 22.639694 22.738584 41.487760 41.490576 217.589837 217.673419 217.813544 217.843168 137.016724 137.016882 137.016752 137.016771 29.116832 29.116850 15.955285 15.954853 15.955682 15.954960 15.954422 15.955895 15.952458 15.955361 21.398399 21.398344 21.398398 21.398340 20.478825 20.478895 20.478282 20.478323 20.497913 20.498013 20.497998 20.498267 20.497358 20.497450 20.499187 20.499448 2.674590 2.681151 1.842493 2.354133 2.523142 2.868895 2.560136 2.371326 2.522441 1.664251 1.868907 2.038547 1.731544 1.518440 1.750799 1.519036 2.224106 1.118073 2.152141 1.886156 2.378585 1.862550 1.950109 2.230069 1.619497 1.769995 2.101057 2.249990 2.211481 2.308837 2.438688 2.320841 2.557972 1.976928 2.076748 2.415044 2.508034 1.895355 2.006183 2.137469 2.530586 2.785960 3.041221 2.004213 2.972196 2.085625 1.570120 1.482650 1.521557 1.839932 1.183834 1.877599 1.539286 1.323230 1.673118 2.310751 1.707984 1.460267 1.316152 2.131533 1.499915 2.153663 1.670447 2.555935 2.521762 1.960720 2.161176 1.756750 1.357080 1.791800 2.492421 1.526881 1.701103 2.453020 2.890401 3.306007 2.050155 3.246298 3.130210 1.896967 2.584437 2.854225 3.030008 3.191452 3.058075 3.113033 3.009373 2.770721 2.797059 2.963377 2.744008 2.949261 2.950664 2.983221 2.588085 2.498589 2.699732 2.817566 2.665961 2.911640 2.885710 2.883125 2.928496 3.010920 3.251364 3.068567 3.171049 3.232706 3.250215 3.847066 3.046168 3.147834 4.040785 4.192146 5.058119 5.075187 16.516987 16.517354 16.523500 16.573638 16.517826 16.516335 16.575209 16.512966 16.585437 16.573475 16.507396 16.501307 34.824688 34.863034 34.923059 34.938669 57.412968 57.406358 57.397768 57.405958 57.400782 57.392876 57.397391 57.386342 105.844815 105.844396 561.840587 561.927680 562.089328 562.108472 2.288559794593D+03 PT1626.900S Sun Mar 4 04:05:36 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl O O C C C C C C C C H H 0.088441 0.088433 0.123312 0.123299 -0.118731 -0.118732 0.699486 0.699513 -0.431427 -0.431482 -0.399726 -0.399789 -0.167955 -0.168008 0.206694 0.206673 0.00000 -18.80261 -10.03234 -10.03203 -10.02902 -10.02874 -10.02492 -10.02490 -9.99542 -9.99540 -9.23334 -9.23329 -9.21962 -9.21958 -7.05956 -7.05956 -7.04616 -7.04616 -7.04525 -7.04524 -7.04455 -7.04454 -7.03197 -7.03197 -7.03000 -7.02999 -0.99498 -0.99496 -0.89370 -0.85677 -0.83003 -0.81080 -0.79030 -0.74651 -0.69849 -0.67381 -0.60071 -0.57545 -0.55853 -0.52138 -0.48222 -0.47021 -0.44718 -0.43990 -0.43969 -0.42476 -0.40812 -0.39807 -0.39223 -0.38943 -0.37794 -0.37064 -0.33908 -0.33725 -0.32419 -0.31625 -0.30695 -0.30418 -0.28679 -0.27818 -0.25655 -0.23660 -0.23414 -0.16441 -0.10847 -0.10277 -0.09894 -0.06340 -0.04735 -0.03768 0.00167 0.04920 0.09502 0.10427 0.12882 0.13302 0.17402 0.17777 0.19557 0.21097 0.21409 0.22472 0.22522 0.23894 0.27861 0.28570 0.29917 0.31135 0.32536 0.32730 0.32967 0.33890 0.35716 0.36051 0.36999 0.37996 0.38432 0.38605 0.40745 0.42043 0.46376 0.47751 0.48014 0.49456 0.52364 0.52823 0.54001 0.58245 0.60498 0.61478 0.62567 0.64055 0.64513 0.68140 0.68411 0.68457 0.69322 0.69728 0.69871 0.71086 0.72884 0.75119 0.75564 0.79569 0.79842 0.82569 0.86007 0.89371 0.91740 0.95534 0.98255 1.01427 1.02112 1.06874 1.07582 1.11581 1.17697 1.19185 1.23558 1.26892 1.63540 1.63837 5.81494 5.82629 5.83183 5.84541 5.85307 5.85444 5.86405 5.86661 5.87854 5.89427 5.94536 5.96858 8.69684 8.77021 8.89935 8.92332 22.16325 22.46973 22.47409 22.50253 22.52891 22.61307 22.63969 22.73858 41.48776 41.49058 217.58984 217.67342 217.81354 217.84317 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 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0.01347 0.00687 0.05944 0.06346 0.02361 -0.00265 0.00188 0.06947 -0.07334 0.04785 0.07199 0.05557 0.00905 -0.00049 -0.01116 0.04046 -0.01290 0.00226 0.04298 -0.02579 0.04585 0.00725 0.01649 -0.20495 -0.18448 0.00390 -0.01276 0.02856 0.04615 0.05116 0.00291 -0.01397 0.00039 0.08117 0.53157 -0.76770 -0.46751 -0.42570 -0.67296 0.05800 0.59495 -0.08927 0.58435 0.63488 -1.02643 -0.25906 -0.17506 -0.62268 0.08356 0.44917 -0.13782 -0.07229 0.25866 -0.17620 0.61745 0.13876 2.09818 -0.36946 0.72370 0.24730 0.57600 -1.03035 -0.23990 -0.25070 1.11744 0.41720 -0.13464 -0.04047 -0.21904 0.33120 0.91054 0.13395 0.09436 0.06568 0.37619 0.02964 0.81861 -0.35762 -0.45914 0.25563 -0.02142 0.12776 -0.46954 -0.84516 0.21655 -0.25407 1.01743 0.70694 -1.48082 -1.02328 -0.33745 -0.03120 0.54175 0.58859 1.03946 0.58678 0.75153 0.25713 1.36615 -2.06446 -1.34908 -0.95714 -1.10154 -1.14603 -0.04276 0.01231 0.09919 -0.06117 -0.07290 -0.02341 0.01845 0.00658 0.04908 0.07103 -0.20947 -0.04699 -0.19969 0.06935 -0.13694 0.00248 -0.08245 0.04182 -0.05309 0.06149 -0.05352 0.00876 -0.09945 -0.00904 -0.08234 -0.08438 -0.03880 0.01390 -0.02654 -0.00236 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 16 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|16 H 1S|2S 0.74386 1.22398 0.97519 1.00938 1.09654 0.92842 1.79895 1.78564 1.80236 0.22728 0.22855 0.22750 0.87882 0.70675 0.91666 0.83549 0.62435 0.95472 0.74386 1.22398 0.97519 1.00938 1.09654 0.92842 1.79895 1.78564 1.80236 0.22728 0.22855 0.22750 0.87883 0.70675 0.91666 0.83549 0.62434 0.95472 0.74387 1.22396 0.97536 1.00896 1.10409 0.91391 1.79990 1.78530 1.80157 0.22690 0.22847 0.22751 0.89459 0.70397 0.90704 0.82333 0.59856 0.93785 0.74387 1.22396 0.97536 1.00896 1.10409 0.91391 1.79990 1.78530 1.80157 0.22690 0.22847 0.22751 0.89458 0.70397 0.90704 0.82333 0.59858 0.93785 1.13261 0.85905 0.98678 0.86102 1.22368 1.18581 0.93505 0.33706 0.28820 0.33725 1.13261 0.85905 0.98678 0.86102 1.22361 1.18587 0.93507 0.33700 0.28826 0.33725 1.17435 0.81392 0.75340 0.41925 0.92006 0.88364 0.79840 -0.08684 -0.57804 0.20301 1.17435 0.81392 0.75340 0.41925 0.92006 0.88364 0.79839 -0.08685 -0.57801 0.20301 1.17444 0.81383 0.73506 0.74212 0.89183 0.81684 0.83498 0.11600 -0.02275 0.24739 1.17444 0.81383 0.73506 0.74209 0.89185 0.81683 0.83498 0.11597 -0.02276 0.24739 1.17444 0.81383 0.73589 0.74136 0.89230 0.82977 0.82164 0.12117 -0.01213 0.23876 1.17444 0.81383 0.73589 0.74139 0.89229 0.82977 0.82164 0.12116 -0.01213 0.23876 1.17461 0.81391 0.79419 0.47499 0.87933 0.93143 0.68131 0.10221 0.16438 0.16466 1.17461 0.81391 0.79419 0.47498 0.87931 0.93144 0.68132 0.10219 0.16439 0.16466 0.50858 0.28640 0.50858 0.28641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl O O C C C C C C C C H H 0.035565 0.035563 0.094863 0.094848 -0.146509 -0.146506 0.698850 0.698833 -0.349727 -0.349688 -0.357045 -0.357041 -0.181023 -0.181015 0.205019 0.205011 0.00000 -2.20728084e-04 -1.09540760e+00 1.50456059e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -2.7842 0.0000 2.7842 -123.1311 -107.8834 -104.9782 0.0011 1.5838 -0.0002 -11.1335 4.1141 7.0194 0.0011 1.5838 -0.0002 -0.0269 -3.2329 -0.0085 0.0057 -53.1579 -0.0034 -0.0017 -1.7768 -0.0017 -2.9215 -3006.8155 -2596.7656 -125.3394 0.0577 -91.2515 0.0362 0.0171 -92.6815 0.0191 -867.9766 -439.3994 -474.5045 0.0052 -25.8668 0.0087 0 -2295.7691334 6.17E-9 1.962E-5 -8.2774868,3.0587375,5.2187493,0.0007817,1.1775525,-0.0001389 C01 [X(C8H2Cl4O2)] -0.0002207 -1.0954076 0.000015 @ -0.000008336 0.000001467 -0.000001980 -0.000001696 -0.000011285 -0.000001305 -0.000003206 0.000014091 -0.000007214 0.000017559 0.000002172 0.000006748 0.000014570 -0.000028310 -0.000007019 -0.000024499 -0.000017837 0.000002048 -0.000038880 -0.000021624 -0.000009107 0.000040439 -0.000008639 0.000007728 0.000018747 0.000000576 -0.000002689 -0.000024209 -0.000001358 0.000003396 0.000050215 0.000001068 0.000010170 -0.000047571 -0.000005085 -0.000009574 -0.000014304 0.000040193 0.000024713 0.000019966 0.000051732 -0.000012343 0.000001269 -0.000011727 -0.000005482 -0.000000064 -0.000005433 0.000001908 269.8963999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:16ClClClClO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s14;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000266295 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H2Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.8963999999999 0 1 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:16ClClClClO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s14;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6685.inp" -scrdir="/scratch/" chk=000266295-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 16 16 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000055 0.000023 0.004950 0.001458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.809468e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1275.3696098478 176 392 176 67 67 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.8963999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:16ClClClClO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s14;/rC:;;;;;;;;;;;;;;;; 0.000000 3.149092 0.000000 5.612851 6.432312 0.000000 6.432340 5.612855 3.134728 0.000000 4.280859 6.471882 2.906084 5.646636 0.000000 6.471806 4.280586 5.646941 2.906507 7.486379 0.000000 2.815496 4.125912 2.803073 4.112480 2.462888 5.260145 0.000000 4.125893 2.815434 4.112502 2.803138 5.260047 2.462921 2.888678 0.000000 1.818069 2.781158 4.108989 4.614512 3.692225 4.914283 1.424621 2.468412 0.000000 2.781134 1.818065 4.614486 4.109022 4.914268 3.692173 2.468406 1.424608 1.406718 0.000000 4.123894 4.633932 1.798630 2.771588 3.053859 4.465160 1.424042 2.475000 2.436421 2.816296 0.000000 4.633959 4.123864 2.771617 1.798633 4.464991 3.054041 2.475008 1.424055 2.816321 2.436421 1.418559 0.000000 3.065202 5.290548 3.191868 5.357349 1.251589 6.761022 1.510643 4.397905 2.522761 3.830427 2.590526 3.884329 0.000000 5.290417 3.064953 5.357474 3.192117 6.760933 1.251589 4.397903 1.510647 3.830375 2.522674 3.884374 2.590611 5.905944 0.000000 2.476845 5.208553 4.283427 6.266454 2.055955 7.345034 2.199588 4.910451 2.647760 4.049673 3.509165 4.666556 1.110606 6.377147 0.000000 5.208279 2.476488 6.266491 4.283652 7.344874 2.055950 4.910352 2.199570 4.049517 2.647604 4.666520 3.509201 6.377063 1.110611 6.691683 0.000000 C8H2Cl4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.8963999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:16ClClClClO1O1C3C3C3C3C3C3C3C3HH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s14;/rC:;;;;;;;;;;;;;;;; 0.4597347 0.4215478 0.2200652 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= 5460 NPrTT= 26402 LenC2= 4642 LenP2D= 14664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.14D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 165 165 165 165 165 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2295.55576592460 -2294.38250395404 1.173261970558 -2295.29776834455 -0.915264390507 -2295.74582356767 -0.448055223123 -2295.75117560272 -0.005352035056 -2295.76665844965 -0.015482846921 -2295.76771994185 -0.001061492206 -2295.76867715950 -0.000957217644 -2295.76876760679 -0.000090447297 -2295.76877516114 -0.000007554348 -2295.76913289644 -0.000357735298 -2295.76913319149 -0.000000295050 -2295.76913306099 0.000000130497 -2295.76913321608 -0.000000155083 -2295.76913322625 -0.000000010174 -2295.76913322637 -0.000000000116 -2295.76913322657 -0.000000000200 -2295.76913322648 0.000000000087 -2295.76913322652 -0.000000000040 -2295.76913323 19 2.288559829580e+03 -7.986281326946e+03 2.126582754292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200106. IVT= 113902 IEndB= 113902 NGot= 939524096 MDV= 818096519 LenX= 818096519 LenY= 818065102 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= 15576 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124091452. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.43D-14 1.96D-09 XBig12= 5.74D+02 1.56D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.43D-14 1.96D-09 XBig12= 1.86D+02 2.78D+00. 48 vectors produced by pass 2 Test12= 1.43D-14 1.96D-09 XBig12= 1.67D+00 2.92D-01. 48 vectors produced by pass 3 Test12= 1.43D-14 1.96D-09 XBig12= 5.57D-03 9.29D-03. 48 vectors produced by pass 4 Test12= 1.43D-14 1.96D-09 XBig12= 3.28D-06 2.56D-04. 22 vectors produced by pass 5 Test12= 1.43D-14 1.96D-09 XBig12= 9.42D-10 3.70D-06. 3 vectors produced by pass 6 Test12= 1.43D-14 1.96D-09 XBig12= 1.84D-13 6.04D-08. 2 vectors produced by pass 7 Test12= 1.43D-14 1.96D-09 XBig12= 4.65D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 267 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.070 0.001 185.325 0.000 0.110 47.131 416.837 -0.003 399.346 -0.004 -4.648 68.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT681.900S Sun Mar 4 04:08:34 2018 -100.75447 -100.75447 -100.74076 -100.74076 -18.80261 -18.80261 -10.03234 -10.03203 -10.02902 -10.02874 -10.02491 -10.02490 -9.99542 -9.99540 -9.23334 -9.23329 -9.21962 -9.21958 -7.05956 -7.05956 -7.04616 -7.04616 -7.04525 -7.04524 -7.04455 -7.04454 -7.03197 -7.03197 -7.03000 -7.02999 -0.99498 -0.99496 -0.89370 -0.85677 -0.83003 -0.81080 -0.79030 -0.74651 -0.69849 -0.67381 -0.60071 -0.57545 -0.55853 -0.52138 -0.48222 -0.47021 -0.44718 -0.43990 -0.43969 -0.42476 -0.40812 -0.39807 -0.39223 -0.38943 -0.37794 -0.37064 -0.33908 -0.33726 -0.32419 -0.31625 -0.30695 -0.30418 -0.28679 -0.27818 -0.25655 -0.23660 -0.23414 -0.16441 -0.10847 -0.10277 -0.09893 -0.06340 -0.04735 -0.03768 0.00167 0.04920 0.09503 0.10427 0.12881 0.13302 0.17399 0.17777 0.19557 0.21102 0.21408 0.22472 0.22523 0.23897 0.27864 0.28571 0.29919 0.31135 0.32539 0.32731 0.32965 0.33891 0.35718 0.36051 0.36997 0.37995 0.38432 0.38597 0.40743 0.42042 0.46375 0.47751 0.48014 0.49456 0.52364 0.52825 0.54001 0.58245 0.60498 0.61478 0.62568 0.64055 0.64512 0.68140 0.68410 0.68457 0.69322 0.69727 0.69871 0.71087 0.72885 0.75119 0.75563 0.79570 0.79841 0.82568 0.86010 0.89373 0.91743 0.95533 0.98255 1.01428 1.02113 1.06875 1.07588 1.11581 1.17697 1.19185 1.23555 1.26889 1.63541 1.63838 5.81494 5.82629 5.83183 5.84541 5.85308 5.85445 5.86405 5.86661 5.87854 5.89428 5.94536 5.96858 8.69685 8.77021 8.89934 8.92331 22.16325 22.46974 22.47409 22.50253 22.52891 22.61308 22.63970 22.73859 41.48776 41.49058 217.58984 217.67342 217.81354 217.84317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl O O C C C C C C C C H H 0.035577 0.035575 0.094868 0.094853 -0.146518 -0.146515 0.698940 0.698925 -0.349788 -0.349748 -0.357044 -0.357037 -0.181067 -0.181058 0.205024 0.205015 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 Cl Cl O O C C C C C C C C 0.035577 0.035575 0.094868 0.094853 -0.146518 -0.146515 0.698940 0.698925 -0.349788 -0.349748 -0.357044 -0.357037 0.023956 0.023957 0.00000 1.09541687e+00 -7.64421842e-04 1.72069497e-05 1.87069979e+02 7.07600134e-04 1.85324840e+02 -4.37488789e-05 1.09756877e-01 4.71306884e+01 -5.5694 -0.0018 -0.0002 0.0023 0.3181 6.6710 27.4668 36.1348 53.6548 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 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 27.4466 36.1290 53.6547 61.3365 78.3109 169.5168 192.5007 224.9089 230.8003 244.4348 256.6249 305.5633 308.8834 323.8023 348.7054 353.2256 357.9132 457.2801 548.1196 585.5908 626.0384 658.5248 703.7854 796.2277 814.0197 818.1629 959.9556 974.6558 979.6642 1088.9621 1174.7766 1294.3298 1329.5186 1329.6361 1402.5079 1425.2541 1498.5977 1535.2740 1619.8998 1623.3297 2974.8577 2975.6240 10.2668 5.0916 30.7706 3.3987 4.7180 6.8923 13.7284 21.0069 30.3155 8.8359 20.3000 28.8412 16.2053 6.0303 13.0129 16.0822 13.5932 9.8427 8.2201 6.3531 12.0498 11.4524 10.9468 11.3675 6.4728 8.3558 7.5427 1.8746 2.0803 9.7492 11.3279 10.5667 6.1520 11.7063 1.2793 1.2990 6.2760 10.9732 8.3282 8.9267 1.0862 1.0863 0.0046 0.0039 0.0522 0.0075 0.0170 0.1167 0.2997 0.6261 0.9515 0.3110 0.7877 1.5866 0.9110 0.3725 0.9323 1.1822 1.0260 1.2126 1.4551 1.2836 2.7825 2.9261 3.1946 4.2461 2.5270 3.2955 4.0952 1.0492 1.1764 6.8115 9.2110 10.4299 6.4070 12.1937 1.4827 1.5547 8.3044 15.2390 12.8759 13.8598 5.6637 5.6672 14.5994 0.1768 0.0306 13.6339 0.1390 2.4735 0.3058 2.4261 0.1388 6.7181 0.2070 0.2259 0.0269 0.0357 0.8332 0.1268 0.7966 30.6455 43.5093 0.6421 0.0009 0.6838 51.1277 11.9356 2.2103 53.9633 1.2740 7.6496 1.2507 227.1210 0.0027 309.8964 0.7171 114.8307 0.8430 0.0168 52.8521 0.0036 280.1112 57.3623 46.5635 28.5506 17 17 17 17 8 8 6 6 6 6 6 6 6 6 1 1 -0.02 -0.03 -0.05 0.02 -0.03 -0.04 0.01 0.00 -0.13 -0.01 0.00 -0.13 0.08 0.03 0.50 -0.08 0.03 0.50 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.01 -0.06 0.00 0.01 -0.06 0.00 0.01 -0.05 0.00 0.01 -0.05 -0.01 0.01 0.01 0.01 0.01 0.01 -0.12 0.00 -0.45 0.12 0.00 -0.45 0.02 0.02 0.06 0.02 -0.02 -0.06 0.00 0.01 0.10 0.00 -0.01 -0.10 -0.08 -0.01 -0.28 -0.08 0.01 0.28 0.01 -0.01 0.06 0.01 0.01 -0.06 0.01 0.00 0.04 0.01 0.00 -0.04 0.01 0.00 0.03 0.01 0.00 -0.03 0.01 -0.01 0.13 0.01 0.01 -0.13 0.11 -0.02 0.60 0.11 0.02 -0.60 0.00 -0.01 0.48 0.00 0.01 -0.48 0.00 0.01 -0.45 0.00 -0.01 0.45 -0.02 0.00 -0.08 -0.02 0.00 0.08 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 0.08 0.01 0.00 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