Gaussian 09 GINC-KIMIK2072 CBGUSER 000229465 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.7663 0 1 AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16ClClClClClClOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2186.inp" -scrdir="/scratch/" chk=000229465.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 35 16 16 14 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 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 (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 1 2 3 4 5 6 7 7 8 9 9 9 10 10 12 11 11 11 13 13 13 10 16 12 10 12 15 11 14 13 1.7637 1.7438 1.746 1.7547 1.7361 1.7558 1.3983 0.9863 1.2053 1.4733 1.3978 1.0231 1.563 1.1311 1.5524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 7 7 7 9 9 11 1 1 1 2 2 3 8 8 9 4 4 4 5 5 6 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 12 15 15 9 11 14 11 14 14 2 3 10 3 10 10 9 13 13 5 6 12 6 12 12 114.373 120.2621 118.5068 121.1885 111.142 109.0897 104.137 109.5755 111.6069 111.1728 108.9761 108.3618 110.0042 109.8241 110.8386 108.7972 124.0139 122.4336 113.5486 109.5134 108.5799 109.6725 109.4499 109.9483 109.6547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 12 12 12 15 15 15 10 10 15 15 7 7 7 9 9 9 14 14 14 8 8 8 9 9 9 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 9 11 14 7 11 14 7 11 14 8 13 8 13 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 -59.4481 61.4803 -179.7491 -114.8632 124.4946 0.9109 62.7906 -57.8517 178.5646 -2.2396 178.4547 -179.8294 0.8649 -62.4742 176.9389 56.0835 59.4063 -61.1806 177.9641 -176.7551 62.658 -58.1974 -119.9787 0.4944 120.8777 59.3394 179.8125 -59.8042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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= 5886 NPrTT= 26841 LenC2= 4789 LenP2D= 14178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.79D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00458 0.00669 0.01122 0.01662 0.01721 0.04055 0.05761 0.05850 0.08029 0.08503 0.09055 0.10857 0.11228 0.15659 0.15963 0.17981 0.18622 0.20709 0.21036 0.23180 0.24914 0.24999 0.25101 0.25222 0.25397 0.25906 0.26287 0.27495 0.29454 0.29725 0.29999 0.30741 0.31060 0.31515 0.32863 0.35804 0.43847 0.45617 0.46395 0.50209 1.00137 RFO step: Lambda=-1.20612487D-06. 1 2 3 0.00135915 0.00000143 0.00000000 0.00000153 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.58749 3.49407 3.47753 3.55050 3.44808 3.55595 2.73063 1.87977 2.36634 2.75529 2.61486 1.93667 2.94765 2.08345 2.95812 1.92447 2.10588 2.07658 2.09970 1.98573 1.94192 1.82515 1.92334 1.88247 1.90017 1.90073 1.89575 1.88752 1.91622 1.93221 1.93058 2.17474 2.12677 1.98157 1.91372 1.88603 1.90037 1.91169 1.94279 1.90832 -1.16541 1.01957 3.06813 -1.75566 2.33267 0.26050 1.33752 -0.85734 -2.92951 -0.05414 3.10290 3.13652 0.01037 -1.11236 3.08979 0.96164 1.10708 -0.97396 -3.10210 -3.11480 1.08735 -1.04079 -2.05739 0.05431 2.16875 1.06923 -3.10226 -0.98781 0.00018 -0.00003 -0.00012 0.00003 -0.00002 0.00002 -0.00006 0.00008 0.00014 0.00017 0.00001 0.00000 0.00038 0.00001 0.00029 -0.00023 -0.00001 0.00004 -0.00003 -0.00004 -0.00010 0.00002 0.00014 0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00014 -0.00002 -0.00012 0.00013 0.00010 -0.00009 0.00014 -0.00019 -0.00009 0.00001 0.00009 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 0.00004 0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00022 0.00032 0.00057 0.00007 0.00061 0.00003 -0.00026 0.00003 0.00005 0.00006 -0.00005 0.00001 0.00023 0.00007 0.00020 0.00005 0.00017 0.00004 -0.00020 -0.00013 -0.00032 0.00027 -0.00005 0.00029 -0.00002 0.00022 0.00013 -0.00003 -0.00007 -0.00007 -0.00017 0.00022 -0.00001 -0.00020 0.00004 0.00017 0.00007 0.00009 -0.00026 -0.00009 0.00076 0.00034 0.00031 -0.00269 -0.00213 -0.00225 -0.00229 -0.00173 -0.00185 0.00037 0.00016 -0.00004 -0.00026 -0.00014 -0.00034 -0.00010 -0.00058 -0.00079 -0.00054 -0.00027 -0.00048 -0.00023 -0.00032 -0.00039 -0.00051 -0.00011 -0.00018 -0.00030 0.00049 -0.00055 -0.00100 -0.00020 -0.00067 -0.00020 0.00006 0.00011 0.00004 0.00041 0.00012 -0.00003 0.00125 -0.00010 0.00103 -0.00152 -0.00021 0.00015 -0.00003 -0.00016 -0.00042 -0.00014 0.00062 0.00032 -0.00025 0.00000 -0.00006 0.00000 -0.00008 0.00009 0.00005 0.00036 0.00000 -0.00036 0.00040 0.00031 -0.00039 0.00048 -0.00056 -0.00022 0.00218 0.00254 0.00197 0.00195 0.00214 0.00189 -0.00025 -0.00007 -0.00031 -0.00059 -0.00019 0.00165 0.00204 0.00011 0.00006 0.00007 0.00005 0.00000 0.00001 0.00066 0.00061 0.00061 0.00174 0.00163 0.00172 0.00137 0.00126 0.00135 0.00027 -0.00023 -0.00043 -0.00013 -0.00006 -0.00018 -0.00020 0.00014 0.00009 0.00048 0.00007 -0.00002 0.00149 -0.00003 0.00123 -0.00147 -0.00004 0.00019 -0.00023 -0.00029 -0.00074 0.00013 0.00057 0.00061 -0.00026 0.00021 0.00007 -0.00003 -0.00014 0.00001 -0.00012 0.00057 -0.00001 -0.00057 0.00044 0.00048 -0.00032 0.00057 -0.00082 -0.00031 0.00294 0.00288 0.00228 -0.00074 0.00001 -0.00036 -0.00255 -0.00180 -0.00217 -0.00021 -0.00004 0.00161 0.00178 -0.00003 -0.00028 -0.00003 -0.00053 -0.00078 -0.00053 0.00038 0.00013 0.00038 0.00142 0.00124 0.00121 0.00126 0.00108 0.00105 3.58776 3.49385 3.47710 3.55037 3.44802 3.55577 2.73043 1.87991 2.36643 2.75577 2.61493 1.93665 2.94914 2.08342 2.95934 1.92300 2.10584 2.07677 2.09947 1.98544 1.94118 1.82527 1.92392 1.88308 1.89991 1.90095 1.89581 1.88749 1.91608 1.93222 1.93046 2.17531 2.12676 1.98101 1.91416 1.88651 1.90005 1.91226 1.94197 1.90801 -1.16248 1.02246 3.07041 -1.75640 2.33268 0.26014 1.33497 -0.85914 -2.93168 -0.05435 3.10287 3.13812 0.01215 -1.11239 3.08950 0.96161 1.10655 -0.97474 -3.10263 -3.11442 1.08748 -1.04041 -2.05597 0.05554 2.16996 1.07049 -3.10118 -0.98676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000379 0.000093 0.005225 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.478911e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 7 7 8 9 9 9 10 10 12 11 11 11 13 13 13 10 16 12 10 12 15 11 14 13 1.8984 1.849 1.8402 1.8788 1.8246 1.8817 1.445 0.9947 1.2522 1.458 1.3837 1.0248 1.5598 1.1025 1.5654 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003 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 10 10 10 12 7 7 7 9 9 11 1 1 1 2 2 3 8 8 9 4 4 4 5 5 6 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 12 15 15 9 11 14 11 14 14 2 3 10 3 10 10 9 13 13 5 6 12 6 12 12 110.2643 120.6582 118.9794 120.3038 113.7739 111.2641 104.5732 110.1994 107.8577 108.8718 108.9041 108.6182 108.1467 109.7914 110.7075 110.6141 124.6032 121.8549 113.5358 109.648 108.0616 108.8831 109.5317 111.3135 109.3389 -DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 16 16 16 12 12 12 15 15 15 10 10 15 15 7 7 7 9 9 9 14 14 14 8 8 8 9 9 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 9 11 14 7 11 14 7 11 14 8 13 8 13 1 2 3 1 2 3 1 2 3 4 5 6 4 5 -66.7734 58.4173 175.7911 -100.5916 133.6522 14.9258 76.634 -49.1221 -167.8485 -3.1019 177.7832 179.7092 0.5943 -63.7337 177.0318 55.0982 63.4309 -55.8035 -177.7372 -178.4649 62.3006 -59.6331 -117.8798 3.1115 124.2602 61.2625 -177.7462 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.7663 AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16ClClClClClClOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.855131 0.000000 2.845923 2.855562 0.000000 4.917802 4.451661 6.583432 0.000000 6.827238 5.924143 7.686893 2.851011 0.000000 5.530827 5.931044 7.041902 2.850455 2.850812 0.000000 3.058198 3.959356 2.951659 5.421529 6.010593 4.741035 0.000000 5.152672 3.976140 5.162701 3.636752 2.858038 3.643637 3.772296 0.000000 3.067202 3.093267 4.013162 3.083976 3.974249 3.089061 2.369020 2.300302 0.000000 2.727635 2.724538 2.692612 4.453560 5.184481 4.435462 1.398340 2.828116 1.473340 0.000000 1.763736 1.743791 1.745961 4.856803 6.197249 5.509882 2.414143 3.988077 2.481328 1.563041 0.000000 4.399654 3.730559 5.042788 2.706068 2.695014 2.706719 3.417073 1.205293 1.397782 2.490026 3.596964 0.000000 5.197297 4.768113 6.393913 1.754686 1.736141 1.755808 4.650481 2.422730 2.469321 3.858196 4.798834 1.552382 0.000000 3.738950 2.984518 2.903240 4.938368 5.146447 4.915607 2.001813 2.415289 2.162715 1.131067 2.235952 2.598993 4.135998 0.000000 2.725927 3.463972 4.396627 2.852607 4.303018 2.848133 2.741913 3.206648 1.023112 2.157853 2.782971 2.117004 2.606117 3.075711 0.000000 2.675740 4.294747 3.295959 5.457418 6.365194 4.694236 0.986341 4.438360 2.626965 2.016576 2.662370 3.849611 4.853791 2.883433 2.617121 0.000000 0.7497599 0.2115999 0.2093248 -100.73656 -18.80455 -18.78784 -14.06756 -10.08637 -10.08539 -10.05534 -10.04917 -9.23684 -9.22698 -9.22656 -9.22448 -9.22135 -9.21788 -7.06249 -7.05311 -7.05272 -7.05071 -7.04870 -7.04802 -7.04772 -7.04445 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0.05338 0.02548 -0.09667 0.01680 -0.42049 0.28952 -0.14313 0.20027 0.37492 -0.75452 -0.30434 1.27231 -0.31857 -2.30836 -0.36127 -0.82437 -0.48758 -0.37155 1.61232 0.31916 -0.19323 -0.61901 -0.40548 -0.06149 0.16669 -0.17006 -0.19428 0.68389 -0.17550 -0.19966 0.04461 -0.01914 0.00003 0.10894 -0.05512 -0.01648 -0.00738 -0.12008 0.04343 0.02429 -0.02797 -0.05568 -0.04257 0.09104 0.14830 -0.00696 0.04059 0.00737 -0.08186 -0.05631 -0.01383 -0.06855 -0.06715 0.03398 0.04526 -0.01266 -0.04436 -0.04466 -0.00623 0.01053 -0.01016 -0.01741 -0.01024 -0.00277 -0.01405 -0.01259 0.00831 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00029 0.00000 -0.00001 -0.00019 -0.00008 0.00000 0.00006 -0.00017 -0.00001 -0.00010 -0.00034 0.00012 -0.00003 0.00001 0.00000 -0.00001 -0.00007 -0.00008 0.00005 -0.00005 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00007 0.00002 -0.00018 0.00000 0.00001 0.02884 0.10799 -0.02881 -0.03908 -0.04207 0.00393 -0.00082 -0.00830 -0.01471 -0.10037 -0.05956 0.10942 0.04395 0.13959 -0.08652 0.02115 -0.02650 0.01959 -0.02030 -0.04627 -0.05021 0.02842 0.02786 -0.09312 0.00141 0.03689 -0.08963 0.01342 -0.01070 0.05322 -0.00944 0.00940 -0.00849 0.02161 0.00865 -0.00737 -0.02996 -0.00370 0.02397 -0.00836 0.00764 0.00551 0.02003 0.02693 0.00970 0.07525 0.14012 -0.08494 -0.08088 0.00184 0.04918 -0.02978 0.03620 -0.00408 -0.00090 -0.02180 -0.02488 0.02398 0.02066 -0.01561 -0.00621 -0.04358 0.07597 -0.10263 -0.01604 -0.01836 0.08850 0.09758 -0.04326 -0.04249 -0.00155 0.04999 0.00134 -0.11416 -0.09798 0.20253 -0.22220 -0.01462 0.02599 -0.01463 0.17126 0.09158 -0.03521 0.06468 -0.08147 -0.12769 -0.00565 0.26523 0.25281 0.25580 -0.10094 0.05887 0.20593 -0.16757 0.32472 -0.23685 -0.25867 0.06538 -0.21142 0.43166 0.34155 0.40176 0.63470 -0.39910 -0.14556 -0.41791 -0.22590 0.15863 0.01718 0.53376 -0.00306 0.00714 -0.00744 0.01163 0.00099 0.00283 0.01786 0.01650 0.01042 0.01159 0.00418 -0.00199 0.01105 0.00841 -0.00556 -0.00278 -0.00317 -0.00600 0.01848 -0.00529 0.01128 0.00163 -0.01298 -0.02234 0.00450 0.00736 -0.00282 -0.00796 0.00088 -0.02314 0.00017 0.00323 -0.00103 0.00206 0.00053 -0.00255 -0.00434 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00042 -0.00002 -0.00024 -0.00033 0.00018 0.00006 0.00087 0.00130 0.00019 0.00019 0.00067 -0.00024 -0.00014 0.00019 -0.00005 -0.00003 0.00038 0.00093 -0.00093 -0.00027 -0.00004 -0.00008 0.00002 -0.00014 0.00023 0.00040 0.00037 0.00024 0.00002 -0.00009 -0.00003 0.00062 0.00486 -0.00416 0.00169 -0.00479 0.00475 0.00090 0.00223 -0.00236 -0.03931 -0.03059 0.04714 0.03135 0.07879 -0.05632 0.02462 -0.02722 0.00892 -0.02208 -0.03638 -0.05677 0.01307 0.03314 -0.08098 -0.03425 0.01068 -0.04104 -0.00059 -0.01708 0.07073 0.01725 0.00735 -0.00074 0.01400 -0.00297 -0.00320 -0.02173 0.00563 0.01823 -0.02582 0.01509 -0.01181 0.04156 0.09466 0.05022 0.55821 1.11652 -0.41523 -0.43425 0.24842 0.15471 -0.98627 -0.20523 0.25175 0.15588 -0.00677 -0.11642 0.08451 0.14409 -0.05647 0.14406 -0.30158 0.04822 -0.10044 -0.08328 -0.64604 0.35328 -0.05654 -0.12349 0.19001 -0.02834 -0.06816 0.03759 -0.10105 0.02436 0.04999 -0.13825 -0.17434 -0.02251 0.09553 -0.24395 -0.10861 0.08762 -0.21260 0.07006 0.33254 0.01474 -0.21305 -0.28583 -0.22569 0.21114 -0.08356 -0.20786 0.36075 -1.82624 0.80268 0.69600 0.07087 -0.19550 0.29499 -0.37061 -0.24595 -0.46930 0.02713 0.01850 0.06198 -0.37983 0.19075 -0.00024 -0.46475 -0.02289 0.00256 0.06154 -0.10379 -0.05108 -0.03646 -0.00440 -0.05704 -0.01701 -0.02074 0.00073 0.02222 0.00842 0.02395 0.01754 0.01437 -0.06248 -0.02464 -0.05474 0.03473 -0.02317 -0.05367 0.03329 0.02931 -0.01467 -0.00813 -0.02045 -0.02427 0.01397 -0.00471 0.00301 -0.01128 0.00738 -0.00460 -0.01128 0.00646 0.00528 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22399 0.97456 1.01098 1.08851 0.90297 1.80282 1.79541 1.79010 0.22680 0.22757 0.22804 0.93011 0.83427 0.76582 0.91856 0.75716 0.60692 0.74386 1.22398 0.97468 1.01070 1.09350 0.89319 1.80228 1.79666 1.78925 0.22668 0.22730 0.22806 0.92508 0.85214 0.75647 0.87791 0.77061 0.58259 0.74386 1.22398 0.97471 1.01060 1.09382 0.89475 1.78670 1.79864 1.80286 0.22839 0.22705 0.22667 0.72265 0.87801 0.93268 0.55068 0.78873 0.87968 0.74386 1.22398 0.97460 1.01103 1.09152 0.90122 1.80292 1.78213 1.80314 0.22686 0.22895 0.22667 0.93061 0.66208 0.93554 0.91374 0.44360 0.90194 0.74386 1.22398 0.97481 1.01033 1.09619 0.89406 1.78934 1.80225 1.79653 0.22805 0.22664 0.22727 0.75786 0.92521 0.85075 0.60602 0.87026 0.73739 0.74386 1.22399 0.97458 1.01105 1.09098 0.90190 1.80244 1.80241 1.78335 0.22699 0.22674 0.22879 0.92370 0.92610 0.67816 0.91127 0.88544 0.46923 1.13226 0.85951 0.94417 0.88699 1.32428 1.16190 0.98946 0.48639 0.38217 0.18233 1.13247 0.85919 0.97851 0.83179 1.30241 1.04834 1.05492 0.41541 0.27968 0.25310 1.15915 0.83117 0.82203 0.69819 0.94858 1.10191 1.06756 0.09298 0.32921 0.27546 1.17449 0.81416 0.74841 0.47397 0.78816 0.85548 0.87189 0.00107 0.14029 0.16533 1.17453 0.81366 0.71320 0.96125 0.87716 0.85774 0.80694 0.21858 0.22317 0.22117 1.17446 0.81418 0.79095 0.12880 0.86740 0.81820 0.82777 -0.05021 0.06416 0.07346 1.17444 0.81363 0.69332 1.10512 0.89765 0.84106 0.82643 0.25916 0.19975 0.21367 0.49048 0.18285 0.48515 0.18505 0.48124 0.16560 -1.0346 -1.7229 2.5815 3.2716 -120.5200 -121.2794 -113.1898 -0.7210 -0.1582 0.4886 -2.1903 -2.9497 5.1400 -0.7210 -0.1582 0.4886 -8.8831 71.7743 36.6341 -1.6671 32.6360 6.4640 -13.1771 25.1958 3.6861 6.3821 -4635.7038 -881.7863 -802.0663 55.3548 -95.8597 64.2580 -23.8298 -82.5999 4.6276 -939.8192 -898.7453 -285.1894 -8.8787 -12.8437 14.0718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.7663 AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16ClClClClClClOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 3.049131 0.000000 3.036632 3.018173 0.000000 5.169756 4.359391 6.728258 0.000000 7.069931 6.184715 7.920122 3.027344 0.000000 5.402068 5.920075 7.135768 3.043556 3.027549 0.000000 3.173959 4.117193 3.096517 5.588754 6.013361 4.758799 0.000000 5.356813 4.259791 5.305313 3.754102 2.959573 3.811715 3.658637 0.000000 3.156763 3.096113 4.110912 3.167344 4.067322 3.129750 2.431568 2.334677 0.000000 2.807419 2.809167 2.800128 4.510244 5.270686 4.450800 1.444988 2.847774 1.458038 0.000000 1.898419 1.848983 1.840229 4.934312 6.376508 5.478977 2.481110 4.110327 2.475785 1.559829 0.000000 4.524537 3.853674 5.151507 2.807870 2.802861 2.818187 3.359378 1.252212 1.383726 2.469434 3.642444 0.000000 5.303644 4.812273 6.509592 1.878845 1.824645 1.881728 4.643562 2.467277 2.468800 3.847752 4.834576 1.565369 0.000000 3.793946 3.001389 2.968848 4.854011 5.184940 4.973253 2.026139 2.384526 2.080218 1.102515 2.181996 2.522440 4.067183 0.000000 2.750563 3.323394 4.485201 2.915355 4.374812 2.825842 2.905356 3.239060 1.024841 2.150370 2.728509 2.096688 2.585217 3.000122 0.000000 2.696224 4.397386 3.373123 5.699637 6.410097 4.691111 0.994730 4.367364 2.705663 2.018204 2.666461 3.824109 4.888178 2.875348 2.822151 0.000000 0.6779946 0.2033128 0.2012464 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= 178 178 178 178 178 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 26841 LenC2= 4763 LenP2D= 14013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.47D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -3118.51808401779 -3117.63160633346 0.886477684329 -3118.35878700822 -0.727180674762 -3118.77181910531 -0.413032097088 -3118.76467044249 0.007148662820 -3118.77310119044 -0.008430747947 -3118.78425317857 -0.011151988133 -3118.78439020550 -0.000137026931 -3118.78440799016 -0.000017784656 -3118.78476670620 -0.000358716042 -3118.78476689775 -0.000000191546 -3118.78476682970 0.000000068042 -3118.78476731453 -0.000000484829 -3118.78476739764 -0.000000083102 -3118.78476740002 -0.000000002389 -3118.78476740012 -0.000000000099 -3118.78476740011 0.000000000011 -3118.78476740017 -0.000000000062 -3118.78476740 18 3.110971117507e+03 -1.063391528782e+04 2.786789478598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136788. IVT= 122358 IEndB= 122358 NGot= 402653184 MDV= 257682117 LenX= 257682117 LenY= 257647820 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.07045631e-01 -6.77840214e-01 1.01565352e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 17 17 8 8 7 6 6 6 6 1 1 1 -0.002137133 -0.031800590 0.047736286 0.017298430 -0.026959019 -0.044140433 -0.046136043 0.028070805 -0.010387128 -0.013325711 -0.056040516 -0.006639801 0.040522958 0.015765702 -0.032185693 0.007901508 0.015286157 0.055445172 -0.007067985 0.030679767 0.018870226 0.000898622 0.046147180 -0.053778172 0.003452777 0.006360280 -0.014064286 0.012306608 -0.007196177 -0.005802420 0.022783926 0.025587481 -0.004419277 -0.017033852 -0.038170954 0.049826244 -0.021451259 0.016704299 -0.011083611 0.002562179 -0.018468675 0.009507421 -0.000312778 -0.001041156 -0.000599245 -0.000262247 -0.004924585 0.001714716 0.056040516 0.026045376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3118.82463653992 -3118.82482834484 -0.000191804918 -3118.82481360246 0.000014742387 -3118.82483281760 -0.000019215140 -3118.82483350599 -0.000000688397 -3118.82501839463 -0.000184888640 -3118.82501878375 -0.000000389120 -3118.82501863496 0.000000148788 -3118.82501882471 -0.000000189744 -3118.82501883377 -0.000000009062 -3118.82501883490 -0.000000001126 -3118.82501883498 -0.000000000080 -3118.82501883497 0.000000000012 -3118.82501883 13 3.109594077720e+03 -1.052860814874e+04 2.734991213113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136788. IVT= 122358 IEndB= 122358 NGot= 402653184 MDV= 257682117 LenX= 257682117 LenY= 257647820 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= 17020 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 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 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 -100.755605 -100.750418 -100.749481 -100.745838 -100.745319 -100.744109 -18.812362 -18.794731 -14.080935 -10.107652 -10.103054 -10.066766 -10.055624 -9.234191 -9.229055 -9.228125 -9.224406 -9.223854 -9.222739 -7.060159 -7.055790 -7.055036 -7.050947 -7.050469 -7.049835 -7.046394 -7.045968 -7.040767 -7.040416 -7.039799 -7.039300 -7.036255 -7.035970 -7.035648 -7.035402 -7.034305 -7.033760 -1.016875 -0.995052 -0.904131 -0.882111 -0.870264 -0.794046 -0.791398 -0.785996 -0.784540 -0.716596 -0.648341 -0.600249 -0.580331 -0.534954 -0.501162 -0.489430 -0.470397 -0.460205 -0.449593 -0.439582 -0.420705 -0.402963 -0.392759 -0.348756 -0.334991 -0.333060 -0.327622 -0.325577 -0.322134 -0.316514 -0.310044 -0.307413 -0.300118 -0.298095 -0.294044 -0.288711 -0.286991 -0.266992 -0.260228 -0.121044 -0.115009 -0.113674 -0.077497 -0.068322 -0.058102 -0.017248 0.024196 0.042314 0.077762 0.102606 0.110253 0.124971 0.165124 0.200391 0.240490 0.249839 0.273325 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21.398402 21.398446 21.398404 20.479540 20.478324 20.478069 20.478756 20.478696 20.477791 20.497386 20.498069 20.498133 20.498512 20.498155 20.498831 20.497927 20.498347 20.498076 20.498395 20.498331 20.499106 2.387485 2.510872 2.246163 2.318139 2.354975 3.143782 3.147778 3.151172 3.160889 2.125702 2.333567 1.788882 2.284825 1.795034 1.918421 1.787617 1.850954 1.888205 2.154714 2.144392 1.933835 2.304720 1.870187 2.180230 2.324308 2.350219 2.309407 2.326146 2.344020 2.379634 2.470929 2.483875 2.521195 2.520681 2.616325 2.409018 2.590482 2.392387 2.514481 2.914302 2.588414 3.031279 2.696994 2.709918 2.712690 2.538688 1.730270 1.535198 2.445384 1.966843 1.887071 2.481564 2.384981 1.545172 1.853478 1.840083 1.928109 2.031460 2.006495 2.032224 2.619716 1.806549 2.143323 2.085199 2.365430 1.839085 2.524232 3.583428 2.652954 3.048946 3.069989 3.041944 3.102257 3.173373 3.119245 3.086602 2.846823 2.835116 3.102214 3.019701 2.956619 2.993917 3.044952 3.001305 3.050164 3.225744 3.177670 2.977178 3.171451 3.157805 2.939738 3.052370 2.871198 2.977063 3.064867 3.095350 3.249171 3.504859 3.368579 3.211357 3.622575 3.240982 3.482501 3.517575 3.227499 2.964049 3.246500 3.886534 5.028291 4.984802 16.522653 16.524588 16.521571 16.526320 16.547501 16.533358 16.518067 16.539085 16.520876 16.523643 16.531544 16.522323 16.576131 16.514191 16.570195 16.553866 16.550338 16.532081 34.733384 34.768011 34.773239 34.787754 34.801646 34.817011 57.407776 57.406238 57.379455 57.383155 80.074623 105.850738 105.845886 561.605965 561.685020 561.770788 561.812822 561.832632 561.859881 3.109594077720D+03 PT1031S Fri Jan 5 12:22:20 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl Cl O O N C C C C H H H 0.171535 0.225082 0.235529 0.195609 0.239211 0.189010 -0.349464 -0.155821 -0.326228 -0.033252 -0.867400 0.490811 -1.024244 0.326665 0.329791 0.353164 0.00000 -100.74411 -18.81236 -18.79473 -14.08093 -10.10765 -10.10305 -10.06677 -10.05562 -9.23419 -9.22905 -9.22812 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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|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 -100.75560 -100.75042 -100.74948 -100.74584 -100.74532 -100.74411 -18.81236 -18.79473 -14.08093 -10.10765 -10.10305 -10.06677 -10.05562 -9.23419 -9.22905 -9.22812 -9.22441 -9.22385 -9.22274 -7.06016 -7.05579 -7.05504 -7.05095 -7.05047 -7.04984 -7.04639 -7.04597 -7.04077 -7.04042 -7.03980 -7.03930 -7.03625 -7.03597 -7.03565 -7.03540 -7.03431 -7.03376 -1.01687 -0.99505 -0.90413 -0.88211 -0.87026 -0.79405 -0.79140 -0.78600 -0.78454 -0.71660 -0.64834 -0.60025 -0.58033 -0.53495 -0.50116 -0.48943 -0.47040 -0.46020 -0.44959 -0.43958 -0.42071 -0.40296 -0.39276 -0.34876 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9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74387 1.22396 0.97494 1.01119 1.09208 0.91588 1.80249 1.79692 1.78705 0.22720 0.22789 0.22892 0.92135 0.84763 0.71920 0.94264 0.83969 0.62278 0.74388 1.22395 0.97503 1.01096 1.09858 0.90302 1.80215 1.79423 1.78999 0.22704 0.22792 0.22840 0.91931 0.81571 0.76041 0.90476 0.76439 0.66283 0.74388 1.22395 0.97512 1.01064 1.10020 0.90357 1.78599 1.79825 1.80213 0.22874 0.22739 0.22704 0.70915 0.86920 0.91949 0.59705 0.81832 0.89486 0.74388 1.22395 0.97497 1.01127 1.09552 0.91228 1.80272 1.78179 1.80178 0.22727 0.22951 0.22725 0.92338 0.65047 0.91272 0.94165 0.52833 0.90748 0.74388 1.22394 0.97517 1.01046 1.10235 0.90242 1.78741 1.80080 1.79813 0.22851 0.22707 0.22739 0.72881 0.90306 0.86783 0.61979 0.86434 0.81406 0.74388 1.22395 0.97494 1.01131 1.09454 0.91331 1.80277 1.80288 1.78070 0.22735 0.22714 0.22962 0.92317 0.92692 0.63632 0.95034 0.93481 0.50328 1.13238 0.85939 0.95290 0.90460 1.32301 1.11875 0.99249 0.49348 0.37180 0.20283 1.13257 0.85910 0.98286 0.85702 1.30012 1.03370 1.02980 0.43040 0.27647 0.28584 1.15914 0.83116 0.82560 0.68694 0.95094 1.07998 1.09308 0.07778 0.29030 0.30763 1.17447 0.81415 0.74918 0.47592 0.79174 0.83401 0.89999 -0.00770 0.09465 0.18952 1.17493 0.81359 0.72149 0.97378 0.83011 0.79921 0.73611 0.18467 0.19782 0.20985 1.17452 0.81422 0.79321 0.15543 0.85966 0.81797 0.80788 -0.04924 0.04876 0.08522 1.17489 0.81354 0.70780 1.09031 0.84645 0.77773 0.75278 0.20948 0.19217 0.19911 0.50134 0.17493 0.48190 0.18007 0.48005 0.16816 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl Cl O O N C C C C H H H 0.074330 0.147437 0.165023 0.103778 0.174581 0.092775 -0.351652 -0.187872 -0.302548 -0.015939 -0.641546 0.492359 -0.764258 0.323721 0.338025 0.351786 0.00000 -5.01371011e-01 -6.75507888e-01 8.25363818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2744 -1.7170 2.0979 2.9955 -120.2554 -122.9296 -113.3866 -1.3024 -0.2846 1.3810 -1.3982 -4.0724 5.4706 -1.3024 -0.2846 1.3810 -7.7356 71.2764 24.8358 -2.1200 38.8349 -0.3156 -13.1869 27.3052 1.0905 4.7857 -4743.5988 -978.4398 -860.5290 43.4772 -69.5680 52.4742 -11.5690 -54.4416 4.2290 -980.1363 -935.3173 -305.5512 -8.8414 -6.2230 7.2927 0 -3118.8250188 7.762E-9 1.391E-4 -1.039524,-3.0277176,4.0672416,-0.9682827,-0.2115957,1.0267627 C01 [X(C4H3Cl6N1O2)] -0.501371 -0.6755079 0.8253638 @ -0.000014097 -0.000079089 0.000157312 -0.000025153 0.000014817 0.000018263 0.000111964 -0.000058102 0.000002702 -0.000055322 -0.000018356 -0.000002982 -0.000063228 0.000047103 -0.000032920 -0.000056353 0.000042674 0.000031849 -0.000106550 0.000150998 -0.000150408 0.000077555 0.000092646 -0.000095157 0.000131514 -0.000155357 0.000135486 0.000273431 0.000199236 0.000011528 -0.000418261 -0.000062766 -0.000220415 -0.000302571 0.000139342 -0.000088049 0.000368295 -0.000256961 0.000179854 -0.000037059 0.000025256 -0.000004563 0.000047969 0.000043522 0.000036947 0.000067867 -0.000124962 0.000020551 306.7663 AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16ClClClClClClOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000229465 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H3Cl6NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.7663 0 1 AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16ClClClClClClOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2697.inp" -scrdir="/scratch/" chk=000229465-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 35 35 35 16 16 14 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 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 (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| 0.000411 0.000150 0.147976 0.042324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.344658e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.1978425072 184 396 184 76 76 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 0 306.7663 AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16ClClClClClClOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 3.049131 0.000000 3.036632 3.018173 0.000000 5.169757 4.359391 6.728258 0.000000 7.069931 6.184715 7.920121 3.027343 0.000000 5.402069 5.920075 7.135768 3.043556 3.027549 0.000000 3.173959 4.117193 3.096517 5.588754 6.013360 4.758799 0.000000 5.356813 4.259791 5.305313 3.754102 2.959573 3.811715 3.658637 0.000000 3.156763 3.096113 4.110912 3.167344 4.067322 3.129750 2.431568 2.334678 0.000000 2.807418 2.809168 2.800128 4.510244 5.270686 4.450800 1.444987 2.847774 1.458038 0.000000 1.898419 1.848984 1.840230 4.934312 6.376508 5.478977 2.481110 4.110327 2.475784 1.559828 0.000000 4.524538 3.853674 5.151506 2.807870 2.802861 2.818188 3.359378 1.252211 1.383727 2.469434 3.642443 0.000000 5.303644 4.812273 6.509592 1.878845 1.824644 1.881728 4.643562 2.467277 2.468801 3.847752 4.834576 1.565369 0.000000 3.793946 3.001389 2.968848 4.854011 5.184940 4.973254 2.026139 2.384526 2.080219 1.102516 2.181995 2.522440 4.067184 0.000000 2.750564 3.323395 4.485202 2.915354 4.374811 2.825842 2.905357 3.239060 1.024840 2.150370 2.728509 2.096688 2.585216 3.000123 0.000000 2.696224 4.397386 3.373123 5.699637 6.410097 4.691111 0.994731 4.367363 2.705662 2.018204 2.666461 3.824110 4.888178 2.875348 2.822151 0.000000 C4H3Cl6NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.7663 AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16ClClClClClClOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/rC:;;;;;;;;;;;;;;;; 0.6779946 0.2033128 0.2012464 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 26841 LenC2= 4763 LenP2D= 14013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.47D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -3118.53751791392 -3116.93627215153 1.601245762393 -3118.10930082943 -1.173028677902 -3118.76670792115 -0.657407091723 -3118.72837786996 0.038330051193 -3118.76214083373 -0.033762963773 -3118.82401538839 -0.061874554654 -3118.82467886475 -0.000663476363 -3118.82489724907 -0.000218384324 -3118.82492330923 -0.000026060152 -3118.82492653045 -0.000003221227 -3118.82512598817 -0.000199457714 -3118.82512644451 -0.000000456343 -3118.82512618231 0.000000262202 -3118.82512652609 -0.000000343784 -3118.82512655509 -0.000000029001 -3118.82512655721 -0.000000002116 -3118.82512655732 -0.000000000113 -3118.82512655732 0.000000000002 -3118.82512655733 -0.000000000010 -3118.82512656 20 3.109594118284e+03 -1.052860837663e+04 2.734991289278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137080. IVT= 122650 IEndB= 122650 NGot= 402653184 MDV= 257681825 LenX= 257681825 LenY= 257647528 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= 17020 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148019715. 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= 17020 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= 1.61D-14 1.96D-09 XBig12= 2.14D+02 3.67D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.61D-14 1.96D-09 XBig12= 9.10D+01 1.59D+00. 48 vectors produced by pass 2 Test12= 1.61D-14 1.96D-09 XBig12= 7.93D-01 1.00D-01. 48 vectors produced by pass 3 Test12= 1.61D-14 1.96D-09 XBig12= 2.12D-03 5.54D-03. 48 vectors produced by pass 4 Test12= 1.61D-14 1.96D-09 XBig12= 1.52D-06 1.22D-04. 20 vectors produced by pass 5 Test12= 1.61D-14 1.96D-09 XBig12= 2.77D-10 2.27D-06. 3 vectors produced by pass 6 Test12= 1.61D-14 1.96D-09 XBig12= 5.56D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 263 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.823 -7.165 105.752 5.526 -4.213 112.132 189.620 -18.395 206.643 19.941 -11.286 248.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627.100S Fri Jan 5 12:25:04 2018 -100.75560 -100.75040 -100.74947 -100.74583 -100.74533 -100.74412 -18.81236 -18.79474 -14.08095 -10.10765 -10.10306 -10.06677 -10.05562 -9.23418 -9.22904 -9.22811 -9.22440 -9.22386 -9.22275 -7.06015 -7.05578 -7.05503 -7.05094 -7.05048 -7.04985 -7.04639 -7.04596 -7.04075 -7.04040 -7.03979 -7.03929 -7.03624 -7.03596 -7.03565 -7.03541 -7.03432 -7.03377 -1.01688 -0.99505 -0.90413 -0.88211 -0.87027 -0.79404 -0.79139 -0.78600 -0.78454 -0.71660 -0.64834 -0.60025 -0.58033 -0.53496 -0.50116 -0.48943 -0.47039 -0.46021 -0.44959 -0.43958 -0.42070 -0.40297 -0.39276 -0.34876 -0.33499 -0.33306 -0.32763 -0.32558 -0.32214 -0.31652 -0.31004 -0.30741 -0.30013 -0.29810 -0.29405 -0.28872 -0.28700 -0.26700 -0.26023 -0.12104 -0.11501 -0.11368 -0.07749 -0.06832 -0.05810 -0.01725 0.02420 0.04232 0.07776 0.10261 0.11025 0.12500 0.16513 0.20043 0.24050 0.24987 0.27333 0.29027 0.29894 0.30426 0.32016 0.33042 0.34159 0.36267 0.39837 0.40876 0.43601 0.46075 0.48272 0.52634 0.53336 0.55310 0.56261 0.56739 0.57963 0.59137 0.60197 0.61097 0.62843 0.64470 0.65970 0.66852 0.68289 0.68754 0.69159 0.70036 0.71034 0.72194 0.72381 0.75222 0.77127 0.78155 0.78669 0.80491 0.83681 0.85757 0.89343 0.90553 0.92265 0.93442 0.94525 0.95245 1.00007 1.04278 1.05589 1.07168 1.16222 1.39002 1.61597 1.63256 5.82253 5.82536 5.82930 5.83158 5.83887 5.84955 5.85309 5.85567 5.86242 5.86725 5.86947 5.87135 5.87302 5.87665 5.87975 5.88041 5.88276 5.89017 8.50941 8.57142 8.65382 8.68217 8.70145 8.72124 22.32655 22.37433 22.47153 22.49923 31.43383 41.45235 41.49160 217.37682 217.44911 217.53029 217.56201 217.58613 217.61008 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 Cl Cl O O N C C C C H H H 0.074294 0.147393 0.165088 0.103779 0.174656 0.092788 -0.351642 -0.187912 -0.302760 -0.015580 -0.641717 0.492462 -0.764289 0.323608 0.338058 0.351774 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl Cl O O N C C C C 0.074294 0.147393 0.165088 0.103779 0.174656 0.092788 0.000132 -0.187912 0.035298 0.308028 -0.641717 0.492462 -0.764289 0.00000 4.67821064e-01 -2.43022120e-02 1.08106231e+00 1.28822759e+02 -7.16516322e+00 1.05751780e+02 5.52602250e+00 -4.21333984e+00 1.12131971e+02 -14.3299 -3.8284 -0.0023 -0.0020 -0.0003 7.8838 11.4668 36.1677 43.7887 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 -12.5250 36.1542 43.7566 48.3307 110.5552 145.0450 161.6317 171.4118 193.8288 215.1300 247.1095 250.4343 262.0168 278.1942 293.1696 322.4822 354.7714 377.5690 384.7005 421.2378 519.0809 525.5034 577.2201 655.6221 691.3699 758.9097 763.9725 770.9209 775.2065 938.5994 973.0559 1017.9980 1090.7939 1191.0843 1245.8629 1307.6620 1392.8715 1479.2378 1650.0967 3094.4361 3509.1897 3512.3074 21.2861 14.4053 14.3991 21.2012 11.7266 20.2029 21.4566 13.7528 10.5196 17.4772 13.9432 12.7740 25.6637 17.7746 12.8006 7.5272 1.4206 12.3475 17.2605 5.1076 3.2689 5.5894 3.9711 2.3435 7.5012 9.8429 9.6608 10.4012 10.7996 9.9591 4.3122 7.7903 5.9663 2.1767 1.4542 1.3438 1.1118 1.6200 9.8532 1.0856 1.0768 1.0666 0.0020 0.0111 0.0162 0.0292 0.0844 0.2504 0.3303 0.2381 0.2329 0.4766 0.5016 0.4720 1.0381 0.8105 0.6482 0.4612 0.1053 1.0371 1.5050 0.5340 0.5189 0.9094 0.7795 0.5935 2.1125 3.3400 3.3222 3.6421 3.8238 5.1693 2.4056 4.7566 4.1826 1.8194 1.3299 1.3539 1.2708 2.0886 15.8069 6.1246 7.8130 7.7521 0.9581 0.7707 2.8039 0.2948 1.9473 2.7299 1.0825 3.5103 0.3252 0.8743 1.1111 5.3792 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