Gaussian 09 GINC-KIMIK2098 CBGUSER 000115975 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.42929999999996 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23ClClClO1N4CCCCCCHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s1s6;s2s7;s3s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31626.inp" -scrdir="/scratch/" chk=000115975.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 9 10 11 5 6 7 8 9 12 13 10 14 15 11 16 17 18 19 20 21 22 23 1.7807 1.7807 1.7807 1.3712 1.502 1.5019 1.5019 1.5147 1.0923 1.0956 1.5147 1.0922 1.0957 1.5148 1.0923 1.0956 1.0938 1.0907 1.0938 1.0906 1.0937 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 6 6 7 5 5 5 9 9 12 5 5 5 10 10 14 5 5 5 11 11 16 1 1 1 6 6 18 2 2 2 7 7 20 3 3 3 8 8 22 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 9 12 13 12 13 13 10 14 15 14 15 15 11 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 109.2629 109.2622 109.2616 109.6809 109.6702 109.6871 111.2144 107.9354 107.3886 107.7787 112.2603 110.1916 111.2126 107.977 107.4066 107.6413 112.3164 110.2168 111.2105 107.9474 107.3977 107.7175 112.2679 110.2295 111.1218 107.4157 104.2926 112.2802 112.9254 108.357 111.1197 107.3822 104.3499 112.2872 112.9284 108.3259 111.1264 107.4172 104.249 112.291 112.9467 108.3579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 5 5 5 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 12 13 9 12 13 9 12 13 10 14 15 10 14 15 10 14 15 11 16 17 11 16 17 11 16 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 -60.8922 57.1359 175.9211 179.3633 -62.6086 56.1766 58.845 176.8732 -64.3417 -60.3916 57.4939 176.3408 59.3533 177.2387 -63.9143 179.8612 -62.2533 56.5937 -60.8995 57.0594 175.9006 179.3624 -62.6787 56.1625 58.848 176.8069 -64.3519 179.0995 58.7664 -64.1096 60.9767 -59.3564 177.7676 -60.551 179.1159 56.2399 179.101 58.8074 -64.0351 61.0126 -59.281 177.8764 -60.4888 179.2177 56.3751 179.1039 58.7583 -64.1435 61.0062 -59.3395 177.7587 -60.5323 179.1221 56.2203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 5253 NPrTT= 24574 LenC2= 4702 LenP2D= 15234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.28D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00324 0.00397 0.00440 0.00556 0.00596 0.03930 0.04035 0.04289 0.04417 0.04708 0.05048 0.05062 0.05371 0.05470 0.05484 0.06116 0.06149 0.06180 0.06912 0.07108 0.07922 0.07994 0.08152 0.11648 0.11862 0.12462 0.14899 0.15202 0.15997 0.16011 0.16039 0.16191 0.17621 0.18363 0.18967 0.21487 0.22258 0.22294 0.22934 0.23459 0.23972 0.27725 0.27849 0.30080 0.30876 0.30977 0.31745 0.32398 0.32823 0.34177 0.34181 0.34374 0.34400 0.34443 0.34576 0.34627 0.34732 0.34780 0.34812 0.34823 0.35968 0.43768 RFO step: Lambda=-6.28294419D-08. 1 2 0.00099178 0.00000085 0.00000065 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.57680 3.57756 3.57719 2.72968 2.91494 2.91571 2.91535 2.89317 2.08189 2.08889 2.89259 2.08188 2.08877 2.89284 2.08176 2.08880 2.06864 2.07519 2.06867 2.07519 2.06863 2.07537 1.91036 1.91125 1.91117 1.91040 1.91019 1.91042 1.91748 1.87750 1.90276 1.90807 1.95353 1.90289 1.91871 1.87719 1.90253 1.90765 1.95344 1.90269 1.91868 1.87695 1.90258 1.90750 1.95359 1.90288 1.86110 1.87433 1.84631 1.94827 1.99131 1.93425 1.86006 1.87420 1.84578 1.94825 1.99249 1.93460 1.86064 1.87403 1.84625 1.94746 1.99205 1.93504 -0.64849 1.42694 -2.79514 -2.74334 -0.66791 1.39320 1.44612 -2.76163 -0.70052 -0.64503 1.43040 -2.79221 1.44927 -2.75849 -0.69791 -2.74033 -0.66490 1.39568 -0.64905 1.42605 -2.79644 -2.74317 -0.66807 1.39262 1.44630 -2.76178 -0.70109 -3.09873 1.14239 -1.06720 1.12791 -0.91415 -3.12374 -0.98227 -3.02433 1.04927 -3.10662 1.13528 -1.07576 1.11992 -0.92137 -3.13240 -0.98967 -3.03096 1.04119 -3.11345 1.12873 -1.08187 1.11348 -0.92752 -3.13812 -0.99634 -3.03734 1.03524 -0.00001 -0.00004 -0.00007 0.00005 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00010 0.00013 0.00014 0.00021 -0.00016 -0.00016 -0.00014 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 -0.00008 -0.00004 -0.00009 0.00002 0.00010 0.00009 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00013 -0.00007 0.00007 -0.00010 -0.00001 -0.00003 0.00009 0.00002 0.00005 -0.00009 -0.00003 -0.00002 -0.00007 -0.00004 0.00013 -0.00001 -0.00001 -0.00005 -0.00007 -0.00002 0.00010 0.00000 0.00002 -0.00007 -0.00010 0.00001 0.00017 -0.00002 -0.00002 0.00036 0.00039 0.00036 0.00045 0.00047 0.00045 0.00026 0.00029 0.00026 0.00001 0.00017 0.00019 -0.00010 0.00006 0.00008 0.00009 0.00025 0.00027 0.00009 0.00018 0.00020 0.00018 0.00027 0.00030 0.00004 0.00013 0.00016 0.00082 0.00084 0.00075 0.00080 0.00082 0.00073 0.00081 0.00083 0.00074 0.00066 0.00071 0.00061 0.00046 0.00052 0.00041 0.00049 0.00055 0.00044 0.00041 0.00048 0.00038 0.00029 0.00036 0.00025 0.00035 0.00042 0.00032 -0.00013 -0.00028 -0.00039 0.00013 -0.00010 0.00006 0.00002 -0.00003 0.00002 0.00005 0.00001 0.00003 0.00002 -0.00006 0.00004 0.00002 -0.00001 0.00002 0.00002 0.00003 0.00006 0.00005 -0.00011 0.00005 0.00007 0.00007 0.00005 -0.00014 0.00002 0.00002 0.00017 -0.00004 -0.00003 -0.00013 0.00006 0.00002 0.00004 -0.00002 0.00003 -0.00013 -0.00004 0.00009 -0.00007 -0.00007 0.00015 -0.00007 -0.00004 0.00004 0.00021 0.00003 -0.00002 -0.00020 0.00003 0.00023 0.00017 -0.00013 -0.00007 -0.00017 0.00010 0.00035 0.00004 -0.00042 0.00003 -0.00004 0.00106 0.00103 0.00098 0.00101 0.00099 0.00093 0.00111 0.00108 0.00103 -0.00012 -0.00011 -0.00022 -0.00018 -0.00016 -0.00027 -0.00015 -0.00014 -0.00025 -0.00016 -0.00021 -0.00028 -0.00010 -0.00015 -0.00022 -0.00013 -0.00018 -0.00026 0.00050 0.00046 0.00073 0.00049 0.00044 0.00072 0.00071 0.00067 0.00094 -0.00004 -0.00027 0.00014 -0.00009 -0.00031 0.00010 0.00007 -0.00016 0.00025 -0.00094 -0.00119 -0.00081 -0.00099 -0.00124 -0.00085 -0.00095 -0.00120 -0.00082 -0.00003 -0.00015 -0.00025 0.00033 -0.00025 -0.00010 -0.00012 0.00001 0.00002 0.00006 0.00001 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00019 0.00002 -0.00002 0.00010 0.00015 -0.00005 0.00005 0.00002 0.00015 -0.00003 -0.00004 -0.00014 0.00004 0.00015 -0.00003 0.00005 -0.00007 -0.00014 -0.00007 0.00018 -0.00005 -0.00002 0.00006 -0.00010 -0.00005 -0.00002 0.00017 0.00015 -0.00003 -0.00021 -0.00001 0.00016 0.00015 -0.00003 -0.00007 -0.00016 0.00004 0.00025 0.00005 -0.00025 0.00001 -0.00006 0.00142 0.00142 0.00134 0.00146 0.00146 0.00138 0.00137 0.00137 0.00129 -0.00011 0.00006 -0.00003 -0.00027 -0.00010 -0.00019 -0.00006 0.00011 0.00002 -0.00007 -0.00003 -0.00007 0.00008 0.00012 0.00008 -0.00009 -0.00005 -0.00010 0.00132 0.00130 0.00148 0.00129 0.00127 0.00145 0.00152 0.00150 0.00167 0.00061 0.00045 0.00075 0.00038 0.00021 0.00051 0.00056 0.00039 0.00070 -0.00053 -0.00071 -0.00043 -0.00070 -0.00088 -0.00060 -0.00059 -0.00078 -0.00050 3.57677 3.57741 3.57694 2.73001 2.91468 2.91562 2.91522 2.89318 2.08191 2.08895 2.89260 2.08191 2.08880 2.89279 2.08179 2.08883 2.06861 2.07520 2.06866 2.07522 2.06866 2.07541 1.91017 1.91127 1.91115 1.91050 1.91034 1.91038 1.91753 1.87752 1.90291 1.90804 1.95349 1.90274 1.91874 1.87735 1.90250 1.90770 1.95337 1.90256 1.91861 1.87713 1.90254 1.90748 1.95366 1.90277 1.86104 1.87431 1.84648 1.94843 1.99127 1.93404 1.86005 1.87436 1.84593 1.94822 1.99242 1.93444 1.86068 1.87428 1.84630 1.94721 1.99206 1.93498 -0.64707 1.42836 -2.79380 -2.74188 -0.66645 1.39458 1.44749 -2.76026 -0.69924 -0.64514 1.43046 -2.79224 1.44899 -2.75859 -0.69810 -2.74040 -0.66479 1.39570 -0.64912 1.42602 -2.79651 -2.74309 -0.66794 1.39270 1.44621 -2.76183 -0.70119 -3.09741 1.14369 -1.06572 1.12920 -0.91289 -3.12230 -0.98075 -3.02284 1.05094 -3.10601 1.13572 -1.07501 1.12029 -0.92116 -3.13189 -0.98911 -3.03056 1.04189 -3.11398 1.12802 -1.08230 1.11279 -0.92840 -3.13872 -0.99693 -3.03812 1.03474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.005458 0.000992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.581448e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 9 10 11 5 6 7 8 9 12 13 10 14 15 11 16 17 18 19 20 21 22 23 1.8928 1.8932 1.893 1.4445 1.5425 1.5429 1.5427 1.531 1.1017 1.1054 1.5307 1.1017 1.1053 1.5308 1.1016 1.1053 1.0947 1.0981 1.0947 1.0981 1.0947 1.0982 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 6 6 7 5 5 5 9 9 12 5 5 5 10 10 14 5 5 5 11 11 16 1 1 1 6 6 18 2 2 2 7 7 20 3 3 3 8 8 22 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 9 12 13 12 13 13 10 14 15 14 15 15 11 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 109.4557 109.5067 109.5019 109.4578 109.446 109.4592 109.8634 107.5728 109.0204 109.3244 111.9288 109.0274 109.9337 107.5552 109.0068 109.3003 111.9237 109.0163 109.9324 107.5415 109.0101 109.2919 111.9326 109.0267 106.6329 107.3912 105.7857 111.6278 114.0935 110.8242 106.5738 107.384 105.7552 111.6263 114.1614 110.8445 106.607 107.3742 105.7824 111.5814 114.1363 110.8695 -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 = -0.0001|-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|-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 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 5 5 5 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 12 13 9 12 13 9 12 13 10 14 15 10 14 15 10 14 15 11 16 17 11 16 17 11 16 17 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 -37.1558 81.7575 -160.1497 -157.1815 -38.2682 79.8246 82.8568 -158.2299 -40.1371 -36.9577 81.9558 -159.9817 83.0368 -158.0497 -39.9872 -157.0096 -38.0961 79.9664 -37.1878 81.7068 -160.2243 -157.1721 -38.2775 79.7914 82.8671 -158.2384 -40.1694 -177.5441 65.4541 -61.1459 64.6246 -52.3772 -178.9772 -56.2796 -173.2814 60.1185 -177.9965 65.0465 -61.6364 64.1666 -52.7904 -179.4733 -56.7041 -173.6611 59.656 -178.3876 64.6715 -61.9865 63.7979 -53.143 -179.801 -57.086 -174.0269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.42929999999996 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22406 0.97383 1.01177 1.08285 0.92044 1.79234 1.79499 1.80127 0.22815 0.22796 0.22752 0.79103 0.82490 0.90389 0.75415 0.77830 0.91723 0.74381 1.22406 0.97383 1.01178 1.08284 0.92040 1.78631 1.80104 1.80124 0.22854 0.22756 0.22752 0.71591 0.90031 0.90359 0.59394 0.93904 0.91686 0.74381 1.22406 0.97383 1.01177 1.08285 0.92043 1.80234 1.78497 1.80128 0.22747 0.22864 0.22752 0.91697 0.69877 0.90408 0.95069 0.58133 0.91768 1.13268 0.85909 0.96086 0.99464 1.29340 1.29347 0.72747 0.51403 0.51390 0.16512 1.15949 0.83068 0.84756 0.73752 1.00130 1.00129 0.97921 0.16585 0.16591 0.06680 1.17432 0.81404 0.74196 0.57975 0.82386 0.88713 0.93542 -0.00826 0.14770 0.16589 1.17432 0.81404 0.74194 0.57990 0.80037 0.91129 0.93492 0.09366 0.04578 0.16568 1.17432 0.81404 0.74192 0.57996 0.94219 0.76849 0.93583 0.12317 0.01574 0.16636 1.17425 0.81412 0.72435 0.80583 0.81619 0.87156 0.98081 0.08470 0.15140 0.26916 1.17425 0.81412 0.72438 0.80556 0.78258 0.90554 0.98029 0.09478 0.14247 0.26824 1.17425 0.81412 0.72430 0.80615 0.93266 0.75472 0.98118 0.17470 0.06101 0.26965 0.51428 0.21377 0.51613 0.26235 0.51443 0.21385 0.51608 0.26226 0.51428 0.21341 0.51611 0.26217 0.50461 0.17370 0.51887 0.20668 0.50454 0.17350 0.51887 0.20712 0.50462 0.17366 0.51889 0.20692 -0.0060 -0.0063 -2.5577 2.5577 -97.7111 -97.6974 -92.6701 -0.0001 0.0030 0.0005 -1.6849 -1.6712 3.3561 -0.0001 0.0030 0.0005 8.1464 35.5655 17.3882 -8.1892 -35.4507 19.7372 -0.0044 0.0067 19.6897 0.0339 -2617.6333 -2611.1308 -273.9958 -0.0564 -12.6192 0.0519 -8.0561 0.0880 0.0836 -871.3466 -451.5786 -450.7474 8.3519 12.7020 0.0279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.42929999999996 AuxInfo=1/0/N:9,10,11,6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23ClClClO1N4CCCCCCHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s1s6;s2s7;s3s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.207162 0.000000 7.185686 7.202866 0.000000 4.529369 4.529222 4.527851 0.000000 4.170702 4.171342 4.171594 1.444485 0.000000 2.754166 4.815690 5.240678 2.439302 1.542518 0.000000 5.244190 2.753234 4.818668 2.440409 1.542929 2.519049 0.000000 4.808980 5.241541 2.753754 2.440175 1.542735 2.518707 2.519247 0.000000 1.892761 6.076143 5.610563 2.696937 2.515582 1.530998 3.832863 3.210309 0.000000 5.625098 1.893162 6.076718 2.698367 2.516753 3.213701 1.530692 3.832785 4.306737 0.000000 6.069949 5.615266 1.892968 2.699865 2.516680 3.833027 3.211979 1.530823 4.303816 4.303751 0.000000 2.948645 4.264961 6.179850 2.846044 2.149239 1.101691 2.555020 3.429756 2.161939 2.784065 4.646782 0.000000 2.907564 5.254875 5.189335 3.362692 2.170864 1.105394 2.917541 2.592825 2.197700 3.903379 4.094974 1.797130 0.000000 6.180254 2.942408 4.267928 2.848684 2.149360 3.429300 1.101684 2.553910 4.645958 2.161356 2.780910 3.627207 3.723513 0.000000 5.190518 2.910057 5.260470 3.362949 2.171002 2.592104 1.105332 2.918825 4.094209 2.197318 3.902790 2.520534 2.611986 1.796949 0.000000 4.254230 6.179683 2.939257 2.846066 2.148963 2.554244 3.429919 1.101618 2.778968 4.646462 2.161315 3.626703 2.521945 3.626220 3.725853 0.000000 5.247254 5.189681 2.914511 3.363409 2.170885 2.916775 2.593439 1.105347 3.899753 4.095225 2.197557 3.724484 2.611553 2.520666 2.614413 1.797025 0.000000 2.453459 6.011779 6.072253 2.448328 2.821039 2.185795 4.051123 3.761859 1.094678 4.169232 4.583045 2.471894 3.109560 4.857569 4.514641 3.477548 4.590351 0.000000 2.432971 6.791039 4.991623 2.966378 2.823647 2.218679 4.311248 2.982157 1.098143 5.007006 3.952841 3.108614 2.598908 4.937719 4.618316 2.233728 3.747321 1.805254 0.000000 6.082009 2.453731 6.009642 2.445939 2.818958 3.761063 2.185520 4.048290 4.580655 1.094695 4.164377 3.478760 4.590213 2.473665 3.109485 4.853680 4.514160 4.239629 5.183401 0.000000 5.016527 2.432895 6.795947 2.973590 2.829850 2.991252 2.219228 4.316236 3.963435 1.098145 5.009812 2.243598 3.755421 3.108736 2.596750 4.944452 4.622308 3.750739 4.842318 1.805490 0.000000 6.004935 6.065730 2.453403 2.441416 2.815157 4.047046 3.754255 2.185060 4.164279 4.571140 1.094673 4.851321 4.513757 3.470886 4.585529 2.475022 3.109491 4.238002 3.741129 4.226227 5.181323 0.000000 6.793665 5.004943 2.433175 2.981692 2.832262 4.317832 2.990368 2.219116 5.012463 3.962485 1.098241 4.946609 4.621605 2.240585 3.753747 3.108596 2.594668 5.196687 4.838200 3.751289 4.846087 1.805824 0.000000 0.4366389 0.4341003 0.2326334 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 24574 LenC2= 4680 LenP2D= 15001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.49D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1744.92113508170 -1744.12872907526 0.792406006445 -1744.83042305198 -0.701693976725 -1745.14133981293 -0.310916760948 -1745.15039287723 -0.009053064301 -1745.15370586449 -0.003312987259 -1745.15539525020 -0.001689385712 -1745.15562021795 -0.000224967745 -1745.15566843511 -0.000048217157 -1745.15567100741 -0.000002572302 -1745.15584176854 -0.000170761133 -1745.15584199394 -0.000000225399 -1745.15584196620 0.000000027737 -1745.15584200935 -0.000000043151 -1745.15584201017 -0.000000000819 -1745.15584201034 -0.000000000166 -1745.15584201036 -0.000000000027 -1745.15584201 17 1.740501572179e+03 -5.973757778802e+03 1.566688612552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36732409e-03 -2.46795427e-03 -1.00626328e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.025182601 0.029546080 -0.013452645 0.038156197 0.007019379 -0.013626083 -0.013153164 -0.036633164 -0.013390124 0.000162685 0.000026782 0.052387721 0.000234059 0.000131188 -0.002578573 -0.010917679 0.007028642 -0.009391980 0.011391645 0.005899406 -0.009409378 -0.000449931 -0.013092514 -0.009342235 0.007841770 -0.025724297 0.011254142 -0.026304978 0.006210902 0.011476914 0.018389696 0.019586542 0.011105747 0.002623187 0.002733098 0.001664040 -0.004646312 0.003559571 -0.008271457 0.001038958 -0.003920774 0.001601560 0.005417187 0.002287833 -0.008209973 -0.003753903 0.000947032 0.001688860 -0.000871467 -0.005877322 -0.008246791 0.006405423 0.000678862 0.003482659 0.000715556 -0.006052170 -0.001903933 -0.002682492 -0.005967050 0.003408376 -0.005607589 0.002586458 -0.001879230 -0.003828713 0.005265122 0.003527198 0.005022466 0.003760393 -0.001894818 0.052387721 0.013077666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1745.18274953162 -1745.18276864826 -0.000019116636 -1745.18276842810 0.000000220163 -1745.18276879580 -0.000000367706 -1745.18276880094 -0.000000005141 -1745.18276880799 -0.000000007044 -1745.18276880808 -0.000000000089 -1745.18276880808 0.000000000000 -1745.18276881 8 1.739486078538e+03 -5.926661725254e+03 1.543980689972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701507 -100.701455 -100.701396 -18.721153 -14.157765 -9.975947 -9.975928 -9.975906 -9.972418 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22404 0.97405 1.01223 1.08221 0.92898 1.79064 1.79711 1.79956 0.22873 0.22818 0.22800 0.76383 0.84702 0.87797 0.75758 0.86061 0.91372 0.74383 1.22404 0.97405 1.01223 1.08226 0.92895 1.78806 1.79966 1.79958 0.22893 0.22799 0.22799 0.73131 0.87912 0.87834 0.69124 0.92636 0.91425 0.74383 1.22404 0.97405 1.01223 1.08227 0.92895 1.80274 1.78490 1.79965 0.22772 0.22920 0.22799 0.91881 0.69070 0.87925 0.97493 0.64106 0.91553 1.13280 0.85902 0.97084 0.99335 1.28787 1.28808 0.68926 0.51924 0.51951 0.17354 1.15964 0.83063 0.84782 0.76874 0.98239 0.98239 0.95121 0.17749 0.17730 0.10961 1.17440 0.81408 0.74223 0.60637 0.79377 0.90386 0.91421 0.02198 0.16649 0.15377 1.17440 0.81408 0.74222 0.60649 0.79665 0.90129 0.91399 0.10245 0.08605 0.15330 1.17440 0.81408 0.74221 0.60641 0.95612 0.74176 0.91408 0.15865 0.03003 0.15345 1.17446 0.81409 0.73550 0.77616 0.75935 0.90107 0.92331 0.09607 0.22818 0.18608 1.17446 0.81409 0.73555 0.77595 0.76723 0.89259 0.92385 0.15497 0.16922 0.18634 1.17446 0.81409 0.73543 0.77626 0.96083 0.69775 0.92531 0.23312 0.08913 0.18785 0.51262 0.23311 0.51060 0.24479 0.51263 0.23326 0.51065 0.24459 0.51261 0.23312 0.51067 0.24474 0.50342 0.17936 0.51144 0.22094 0.50334 0.17934 0.51142 0.22103 0.50324 0.17907 0.51144 0.22152 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl O N C C C C C C H H H H H H H H H H H H -0.058280 -0.058181 -0.057851 -0.433500 0.012794 -0.291152 -0.290921 -0.291196 -0.594263 -0.594261 -0.594235 0.254269 0.244615 0.254110 0.244762 0.254275 0.244587 0.317214 0.267617 0.317321 0.267549 0.317691 0.267034 0.00000 7.68393616e-03 5.27973880e-03 -8.05324125e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0195 0.0134 -2.0469 2.0471 -101.3502 -101.2521 -89.6553 -0.0792 -0.0198 0.0219 -3.9310 -3.8329 7.7639 -0.0792 -0.0198 0.0219 15.8585 40.9374 20.0236 -14.9409 -40.1508 19.1844 0.1596 0.1975 19.0923 0.0045 -2801.4270 -2792.7482 -281.9915 -3.7603 -9.8165 -3.6761 -3.6302 -0.5860 0.3134 -931.8472 -471.1337 -470.1238 4.4312 8.8181 -1.1073 0 -1745.1827688 7.8E-9 2.314E-5 -2.922622,-2.8496643,5.7722863,-0.058916,-0.0147527,0.0162631 C01 [X(C6H12Cl3N1O1)] 0.0076839 0.0052797 -0.8053241 @ 0.000016764 -0.000000280 0.000001862 -0.000035102 -0.000022236 0.000005938 -0.000000292 0.000069511 0.000020607 -0.000012779 -0.000007648 0.000046236 -0.000028801 0.000019028 -0.000011692 0.000013240 -0.000038540 0.000008741 0.000006508 0.000007831 -0.000001129 0.000018049 -0.000006636 -0.000010144 -0.000014789 0.000033235 0.000003004 0.000076659 0.000027660 -0.000020844 -0.000009463 -0.000092565 -0.000039173 0.000007927 -0.000000277 0.000000741 -0.000013963 0.000011999 -0.000019675 0.000005835 -0.000012636 -0.000004812 0.000003912 0.000001349 -0.000008358 -0.000011056 -0.000012961 -0.000009644 -0.000003597 0.000008151 -0.000008795 0.000000522 -0.000009660 0.000001216 0.000013593 -0.000005310 0.000024270 -0.000017205 -0.000012105 -0.000000252 -0.000016253 0.000000367 0.000010877 -0.000009952 0.000036994 0.000008199 0.000010245 0.000004727 0.000002827 208.42929999999996 AuxInfo=1/0/N:9,10,11,6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23ClClClO1N4CCCCCCHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s1s6;s2s7;s3s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000115975 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.42929999999996 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23ClClClO1N4CCCCCCHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s1s6;s2s7;s3s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-528.inp" -scrdir="/scratch/" chk=000115975-Freq.chk nprocshared=8 mem=21GB #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 000115975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000061 0.044046 0.010368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.656185e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.0122116101 158 348 158 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.42929999999996 AuxInfo=1/0/N:9,10,11,6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23ClClClO1N4CCCCCCHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s1s6;s2s7;s3s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.207161 0.000000 7.185686 7.202865 0.000000 4.529369 4.529222 4.527851 0.000000 4.170703 4.171341 4.171593 1.444486 0.000000 2.754167 4.815689 5.240677 2.439302 1.542518 0.000000 5.244191 2.753233 4.818668 2.440409 1.542929 2.519049 0.000000 4.808980 5.241541 2.753753 2.440175 1.542735 2.518706 2.519247 0.000000 1.892761 6.076142 5.610563 2.696937 2.515582 1.530998 3.832863 3.210308 0.000000 5.625098 1.893161 6.076717 2.698368 2.516753 3.213701 1.530692 3.832785 4.306737 0.000000 6.069950 5.615266 1.892967 2.699866 2.516680 3.833028 3.211979 1.530824 4.303816 4.303751 0.000000 2.948645 4.264960 6.179850 2.846044 2.149239 1.101690 2.555020 3.429756 2.161939 2.784066 4.646783 0.000000 2.907564 5.254874 5.189335 3.362693 2.170864 1.105395 2.917541 2.592825 2.197700 3.903379 4.094974 1.797130 0.000000 6.180254 2.942408 4.267928 2.848685 2.149360 3.429300 1.101684 2.553910 4.645959 2.161357 2.780910 3.627207 3.723513 0.000000 5.190518 2.910057 5.260470 3.362949 2.171001 2.592104 1.105332 2.918824 4.094209 2.197319 3.902789 2.520533 2.611986 1.796949 0.000000 4.254230 6.179682 2.939257 2.846066 2.148963 2.554244 3.429920 1.101618 2.778968 4.646462 2.161315 3.626703 2.521945 3.626220 3.725853 0.000000 5.247254 5.189680 2.914511 3.363409 2.170885 2.916775 2.593439 1.105347 3.899753 4.095224 2.197557 3.724484 2.611552 2.520666 2.614413 1.797025 0.000000 2.453459 6.011779 6.072253 2.448328 2.821039 2.185794 4.051122 3.761859 1.094678 4.169232 4.583045 2.471894 3.109560 4.857569 4.514641 3.477547 4.590350 0.000000 2.432971 6.791039 4.991622 2.966378 2.823647 2.218680 4.311249 2.982157 1.098143 5.007006 3.952842 3.108614 2.598908 4.937720 4.618316 2.233728 3.747321 1.805254 0.000000 6.082009 2.453730 6.009641 2.445940 2.818958 3.761063 2.185519 4.048290 4.580656 1.094694 4.164377 3.478760 4.590213 2.473665 3.109485 4.853680 4.514159 4.239629 5.183401 0.000000 5.016527 2.432895 6.795947 2.973590 2.829851 2.991252 2.219228 4.316236 3.963435 1.098145 5.009813 2.243598 3.755422 3.108737 2.596750 4.944452 4.622308 3.750738 4.842318 1.805490 0.000000 6.004935 6.065729 2.453403 2.441416 2.815158 4.047046 3.754255 2.185061 4.164280 4.571140 1.094674 4.851322 4.513757 3.470886 4.585529 2.475022 3.109491 4.238003 3.741129 4.226227 5.181323 0.000000 6.793665 5.004943 2.433174 2.981692 2.832262 4.317832 2.990368 2.219117 5.012463 3.962485 1.098241 4.946609 4.621605 2.240585 3.753747 3.108596 2.594668 5.196687 4.838200 3.751289 4.846087 1.805823 0.000000 C6H12Cl3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.42929999999996 AuxInfo=1/0/N:9,10,11,6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)(7,8,9)/CRV:10.4,11.1/rA:23ClClClO1N4CCCCCCHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s1s6;s2s7;s3s8;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4366389 0.4341004 0.2326334 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= 5253 NPrTT= 24574 LenC2= 4680 LenP2D= 15001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.49D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 149 149 149 149 149 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1744.94303057477 -1743.99127513233 0.951755442443 -1744.78192415875 -0.790649026419 -1745.14472828193 -0.362804123180 -1745.17713787945 -0.032409597520 -1745.17395415042 0.003183729024 -1745.18250420524 -0.008550054820 -1745.18281609799 -0.000311892753 -1745.18284375717 -0.000027659172 -1745.18285074641 -0.000006989242 -1745.18277032302 0.000080423384 -1745.18277032553 -0.000000002507 -1745.18277045543 -0.000000129903 -1745.18277060787 -0.000000152439 -1745.18277063517 -0.000000027300 -1745.18277063540 -0.000000000225 -1745.18277063541 -0.000000000013 -1745.18277063542 -0.000000000010 -1745.18277064 18 1.739486070225e+03 -5.926661783005e+03 1.543980730534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001361. IVT= 95960 IEndB= 95960 NGot= 2818572288 MDV= 2739580688 LenX= 2739580688 LenY= 2739555283 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912328. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.00D-15 1.39D-09 XBig12= 1.27D+02 3.33D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.00D-15 1.39D-09 XBig12= 4.65D+01 1.29D+00. 69 vectors produced by pass 2 Test12= 8.00D-15 1.39D-09 XBig12= 1.80D-01 4.97D-02. 69 vectors produced by pass 3 Test12= 8.00D-15 1.39D-09 XBig12= 7.43D-05 1.05D-03. 43 vectors produced by pass 4 Test12= 8.00D-15 1.39D-09 XBig12= 2.89D-09 6.76D-06. 3 vectors produced by pass 5 Test12= 8.00D-15 1.39D-09 XBig12= 1.71D-13 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 322 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.771 -0.017 121.308 -0.029 0.043 80.590 182.124 -0.027 181.273 -0.074 0.132 153.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT638.100S 2017-08-29T01:15:51.000+02:00 -100.70150 -100.70147 -100.70139 -18.72115 -14.15776 -9.97595 -9.97593 -9.97591 -9.97242 -9.97238 -9.97235 -9.18007 -9.18004 -9.17997 -7.00589 -7.00585 -7.00578 -6.99227 -6.99223 -6.99216 -6.99193 -6.99190 -6.99183 -0.97708 -0.79374 -0.79253 -0.79249 -0.76683 -0.71126 -0.71125 -0.64771 -0.59147 -0.59136 -0.55225 -0.49412 -0.49408 -0.45922 -0.45037 -0.45019 -0.42008 -0.39246 -0.39238 -0.38132 -0.37205 -0.36688 -0.36677 -0.35313 -0.35299 -0.34342 -0.27109 -0.26919 -0.26916 -0.26563 -0.26562 -0.26556 -0.18603 -0.18597 -0.06110 -0.03814 -0.03789 0.02291 0.05085 0.05102 0.05119 0.07032 0.07545 0.07553 0.08841 0.12350 0.12360 0.13349 0.13385 0.13625 0.15929 0.15948 0.19455 0.19984 0.20018 0.20424 0.23150 0.23160 0.25474 0.27101 0.28308 0.28336 0.29059 0.30867 0.30903 0.33732 0.37269 0.37276 0.39603 0.39618 0.39904 0.43490 0.43551 0.45885 0.56488 0.59739 0.59742 0.62516 0.66346 0.68315 0.68318 0.68390 0.70258 0.70275 0.73566 0.77836 0.77844 0.79029 0.80949 0.81028 0.86164 0.87575 0.87643 0.90626 0.94185 0.94198 0.98135 0.98201 1.00879 1.04419 1.04526 1.08958 1.12171 1.12482 1.12591 1.16898 1.16972 1.24079 1.35980 1.36028 1.49354 1.62335 5.89163 5.89168 5.89198 5.89553 5.89559 5.89652 5.91171 5.91343 5.91350 8.63160 8.67194 8.67216 22.43985 22.48268 22.48295 22.56619 22.58926 22.58950 31.42134 41.50921 217.50155 217.54885 217.54906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl O N C C C C C C H H H H H H H H H H H H -0.058262 -0.058190 -0.057855 -0.433492 0.012770 -0.291248 -0.290769 -0.291189 -0.594170 -0.594358 -0.594274 0.254273 0.244627 0.254104 0.244725 0.254264 0.244602 0.317201 0.267593 0.317345 0.267557 0.317688 0.267057 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl O N C C C C C C -0.058262 -0.058190 -0.057855 -0.433492 0.012770 0.207652 0.208060 0.207677 -0.009375 -0.009456 -0.009529 0.00000 -8.90763197e-03 -1.08042163e-03 -8.05324250e-01 1.21771231e+02 -1.73970091e-02 1.21307692e+02 -2.94693760e-02 4.30956384e-02 8.05902741e+01 -10.7985 -7.9153 -0.0020 -0.0008 0.0023 4.2032 35.1579 38.5717 59.3992 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 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