Gaussian 09 GINC-KIMIK2062 CBGUSER 000016494 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 225.8868999999999 0 1 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s1s5;s5;s2s3s4s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28626.inp" -scrdir="/scratch/" chk=000016494.chk nprocshared=4 mem=3GB #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 000016494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 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 (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 5 5 6 7 7 9 9 10 10 11 6 8 8 8 6 7 8 9 10 12 11 13 11 14 15 1.7261 1.8092 1.8067 1.8086 1.3948 1.3949 1.4948 1.3948 1.3949 1.0819 1.395 1.087 1.3949 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 1 1 5 5 5 10 2 2 2 3 3 4 6 6 11 7 7 11 9 9 10 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 5 9 9 10 12 12 3 4 5 4 5 5 11 13 13 11 14 14 10 15 15 120.0013 121.664 118.3347 121.3189 118.6787 120.0024 119.9963 126.1705 113.8332 105.7104 107.9944 110.7074 105.9049 115.6235 110.4953 120.0034 120.9096 119.087 120.006 120.1184 119.8756 119.9906 120.013 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 1 1 5 5 5 5 12 12 6 6 13 13 7 7 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 1 9 1 9 10 12 10 12 2 3 4 2 3 4 11 13 11 13 11 14 11 14 10 15 10 15 9 15 9 15 -179.9969 -0.0047 0.0099 -179.9979 0.0047 -179.9983 179.9981 -0.0048 179.9919 -59.8521 60.3963 -0.0014 120.1546 -119.5971 179.9971 -0.0043 0.0047 -179.9966 -0.0047 -179.9956 179.9979 0.0071 -0.0047 -179.9994 179.9966 0.0019 0.0047 179.9994 179.9956 -0.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 4095 NPrTT= 19154 LenC2= 3639 LenP2D= 11548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.15D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01121 0.01728 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02161 0.04004 0.10584 0.12489 0.13025 0.15425 0.16002 0.16035 0.17699 0.21857 0.22813 0.23165 0.25010 0.25070 0.25516 0.25587 0.28100 0.28995 0.31302 0.35149 0.35262 0.35328 0.35734 0.38208 0.41467 0.44561 0.45711 0.46414 0.47178 0.50173 0.62578 RFO step: Lambda=-1.13349820D-06. 1 2 0.00095250 0.00000049 0.00000047 0.00000018 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 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 3.43545 3.55064 3.54348 3.54454 2.69610 2.68706 2.86595 2.66151 2.66212 2.06327 2.66555 2.06647 2.66482 2.06785 2.06843 2.03842 2.14105 2.10372 2.14362 2.01561 2.12396 2.12776 2.07170 2.08372 1.84859 1.84839 1.97498 1.89368 1.94646 1.94575 2.09667 2.07996 2.10655 2.09483 2.08497 2.10338 2.08473 2.08958 2.10887 -3.14080 0.00037 0.00044 -3.14158 -0.00026 -3.14140 -3.14151 0.00054 -3.14037 -1.05826 1.06147 0.00086 2.08297 -2.08049 3.14097 -0.00040 -0.00023 3.14159 0.00002 -3.14140 3.14115 -0.00027 -0.00003 -3.14152 3.14133 -0.00015 0.00014 -3.14156 3.14156 -0.00014 0.00005 0.00016 0.00012 0.00004 0.00021 -0.00001 0.00053 0.00012 0.00018 0.00005 0.00011 0.00007 0.00018 0.00008 0.00006 -0.00005 -0.00011 0.00016 -0.00001 0.00000 0.00001 0.00007 -0.00009 0.00002 -0.00012 -0.00007 0.00027 0.00011 -0.00008 -0.00011 0.00005 -0.00009 0.00003 0.00000 -0.00001 0.00001 -0.00007 0.00005 0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 -0.00004 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00014 0.00001 0.00027 0.00072 0.00040 -0.00021 0.00079 -0.00002 0.00011 0.00008 0.00006 0.00011 -0.00005 0.00004 0.00002 0.00002 -0.00006 0.00003 0.00046 -0.00014 -0.00033 0.00021 -0.00067 0.00047 -0.00039 -0.00064 0.00059 0.00021 0.00002 0.00014 0.00029 -0.00043 0.00014 -0.00014 -0.00014 0.00028 -0.00005 -0.00011 0.00016 -0.00054 -0.00021 -0.00025 0.00008 0.00024 0.00006 -0.00005 -0.00023 -0.00132 -0.00139 -0.00100 -0.00102 -0.00109 -0.00070 0.00037 0.00029 0.00006 -0.00001 -0.00012 -0.00011 0.00007 0.00008 0.00007 -0.00005 0.00015 0.00003 -0.00004 0.00008 -0.00005 0.00007 -0.00012 0.00043 0.00020 -0.00025 0.00011 0.00000 0.00065 0.00026 0.00029 0.00013 0.00021 0.00011 0.00040 0.00016 0.00013 0.00001 -0.00020 0.00019 -0.00030 0.00026 0.00004 0.00001 0.00010 -0.00011 0.00022 0.00044 -0.00009 0.00038 -0.00051 -0.00035 0.00006 -0.00015 0.00009 0.00006 0.00002 -0.00008 -0.00019 0.00023 -0.00004 -0.00009 -0.00017 -0.00002 -0.00009 0.00006 -0.00017 -0.00001 -0.00024 -0.00001 -0.00015 -0.00027 0.00006 -0.00007 -0.00019 0.00011 0.00001 0.00017 0.00008 0.00004 -0.00012 0.00027 0.00011 -0.00006 -0.00005 0.00003 0.00005 -0.00004 -0.00006 0.00012 0.00011 0.00002 0.00044 0.00047 0.00048 0.00051 -0.00021 0.00143 0.00024 0.00040 0.00021 0.00027 0.00022 0.00035 0.00020 0.00015 0.00003 -0.00026 0.00022 0.00016 0.00012 -0.00028 0.00022 -0.00057 0.00035 -0.00016 -0.00020 0.00050 0.00059 -0.00049 -0.00021 0.00035 -0.00058 0.00023 -0.00007 -0.00013 0.00020 -0.00024 0.00012 0.00012 -0.00063 -0.00038 -0.00027 -0.00001 0.00030 -0.00011 -0.00006 -0.00047 -0.00133 -0.00155 -0.00127 -0.00095 -0.00117 -0.00089 0.00047 0.00030 0.00023 0.00006 -0.00007 -0.00023 0.00034 0.00018 0.00001 -0.00009 0.00018 0.00008 -0.00009 0.00001 0.00007 0.00017 3.43547 3.55109 3.54396 3.54502 2.69661 2.68684 2.86738 2.66176 2.66252 2.06349 2.66582 2.06669 2.66517 2.06805 2.06858 2.03845 2.14079 2.10394 2.14378 2.01573 2.12367 2.12798 2.07113 2.08408 1.84843 1.84819 1.97548 1.89427 1.94597 1.94554 2.09702 2.07938 2.10678 2.09476 2.08485 2.10357 2.08449 2.08971 2.10899 -3.14143 -0.00001 0.00017 -3.14159 0.00003 -3.14151 -3.14157 0.00007 3.14148 -1.05980 1.06020 -0.00010 2.08180 -2.08138 3.14144 -0.00010 0.00001 -3.14154 -0.00005 3.14155 3.14149 -0.00009 -0.00003 3.14157 3.14151 -0.00007 0.00005 -3.14155 -3.14156 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000528 0.000100 0.003172 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041589e-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 5 5 6 7 7 9 9 10 10 11 6 8 8 8 6 7 8 9 10 12 11 13 11 14 15 1.818 1.8789 1.8751 1.8757 1.4267 1.4219 1.5166 1.4084 1.4087 1.0918 1.4105 1.0935 1.4102 1.0943 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 6 6 7 1 1 5 5 5 10 2 2 2 3 3 4 6 6 11 7 7 11 9 9 10 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 5 9 9 10 12 12 3 4 5 4 5 5 11 13 13 11 14 14 10 15 15 116.7927 122.6731 120.5342 122.8205 115.4858 121.6937 121.9119 118.6997 119.3884 105.9164 105.9048 113.158 108.4997 111.5241 111.4834 120.1304 119.173 120.6966 120.0251 119.4603 120.5146 119.4463 119.7243 120.8294 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 1 1 5 5 5 5 12 12 6 6 13 13 7 7 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 1 9 1 9 10 12 10 12 2 3 4 2 3 4 11 13 11 13 11 14 11 14 10 15 10 15 9 15 9 -179.9546 0.0212 0.0251 -179.9992 -0.0151 -179.989 -179.9953 0.0309 180.0701 -60.6337 60.8179 0.0491 119.3452 -119.2032 179.9643 -0.0229 -0.0131 -180.0003 0.001 180.0108 179.9747 -0.0155 -0.0019 180.0042 179.9851 -0.0088 0.0078 -179.9983 -180.0021 -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 0 225.8868999999999 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s1s5;s5;s2s3s4s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 4.883576 0.000000 3.250660 2.882252 0.000000 3.169481 2.926710 2.885472 0.000000 2.725412 2.724009 2.799038 2.720050 0.000000 1.726087 4.063225 3.342270 3.236280 1.394830 0.000000 4.016615 2.834914 3.847515 3.770482 1.394860 2.415958 0.000000 3.083393 1.809171 1.806695 1.808570 1.494848 2.523722 2.481828 0.000000 2.689920 5.120181 4.634141 4.512909 2.415936 1.394818 2.789748 3.798512 0.000000 4.515487 4.212329 5.010831 4.910184 2.415974 2.789684 1.394918 3.770861 2.415959 0.000000 3.992726 5.180194 5.333456 5.214007 2.789836 2.416061 2.416109 4.284273 1.394961 1.394880 0.000000 4.935433 2.386486 4.151290 4.101297 2.212997 3.433535 1.081874 2.778306 3.867106 2.082270 3.350866 0.000000 2.841730 6.130793 5.330262 5.205329 3.407087 2.164465 3.876693 4.685059 1.087044 3.394860 2.145209 4.953256 0.000000 5.601718 4.738373 5.895687 5.800174 3.401185 3.875965 2.155575 4.636595 3.399565 1.086283 2.152960 2.377687 4.288265 0.000000 4.844188 6.212937 6.377967 6.252849 3.875849 3.400280 3.400220 5.370241 2.154271 2.154021 1.086013 4.231002 2.466653 2.478925 0.000000 0.8495184 0.6060326 0.4439314 -9.98503 -9.95891 -9.93362 -9.93185 -9.93180 -9.92595 -9.20397 -9.20307 -9.19960 -9.19798 -7.03025 -7.02864 -7.02617 -7.02443 -7.01545 -7.01526 -7.01499 -7.01399 -7.01101 -7.01086 -7.00940 -7.00933 -0.89410 -0.84559 -0.79608 -0.77274 -0.76839 -0.72384 -0.69333 -0.61630 -0.57764 -0.54580 -0.49696 -0.46725 -0.44757 -0.44212 -0.42310 -0.41615 -0.41067 -0.37946 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22402 0.97469 1.00939 1.09233 0.92151 1.79959 1.78695 1.80212 0.22698 0.22808 0.22731 0.89016 0.72893 0.91606 0.83714 0.59826 0.94145 0.74386 1.22398 0.97488 1.01029 1.09246 0.90200 1.80116 1.78348 1.80316 0.22715 0.22902 0.22706 0.90643 0.67689 0.93141 0.90257 0.49592 0.93666 0.74386 1.22397 0.97476 1.01099 1.09206 0.90413 1.79827 1.79953 1.78969 0.22756 0.22738 0.22842 0.86807 0.88490 0.75718 0.84964 0.83779 0.62088 0.74386 1.22398 0.97473 1.01107 1.09124 0.90530 1.80036 1.79876 1.78844 0.22738 0.22748 0.22859 0.89479 0.87481 0.74059 0.88662 0.82607 0.59838 1.17428 0.81393 0.75457 0.23535 0.86161 0.93127 0.84053 -0.32676 -0.24128 0.18993 1.17434 0.81385 0.74625 0.67793 0.93261 0.83659 0.83772 0.08126 -0.02867 0.24695 1.17435 0.81399 0.75604 0.53232 0.93629 0.94776 0.74943 0.03660 0.15722 0.22753 1.17461 0.81369 0.69092 1.16021 0.91665 0.77472 0.78711 0.19791 0.25802 0.19659 1.17435 0.81405 0.75568 0.49431 0.90741 0.95423 0.77159 -0.03406 0.13892 0.22206 1.17437 0.81410 0.75658 0.51385 0.92791 0.94235 0.75779 0.02454 0.10005 0.23727 1.17440 0.81411 0.75998 0.51500 0.95441 0.91980 0.74452 0.14983 -0.04211 0.22955 0.51416 0.21898 0.51432 0.22348 0.51892 0.23605 0.51858 0.23575 -3.5442 -1.0372 -0.0487 3.6932 -86.5181 -86.6459 -93.6684 0.9167 -0.1389 0.0162 2.4260 2.2982 -4.7243 0.9167 -0.1389 0.0162 -173.3943 -40.0872 -0.8102 -52.7047 -6.4375 -1.1814 -38.0053 -5.7028 -0.1690 0.0329 -1820.2579 -1083.2401 -396.7087 36.5565 -1.3742 35.5419 -0.1248 0.7201 0.5248 -477.2374 -393.1283 -262.6360 -0.9293 0.5453 15.3444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.8868999999999 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s1s5;s5;s2s3s4s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 5.114802 0.000000 3.352523 2.996470 0.000000 3.356713 2.996687 3.044063 0.000000 2.855194 2.841070 2.811215 2.811029 0.000000 1.817964 4.210814 3.358530 3.359710 1.426713 0.000000 4.140577 3.020075 3.899232 3.897876 1.421929 2.426171 0.000000 3.240540 1.878919 1.875131 1.875690 1.516595 2.582972 2.552091 0.000000 2.737164 5.300496 4.650264 4.650768 2.475989 1.408412 2.808510 3.877901 0.000000 4.625436 4.411250 5.057016 5.055720 2.474706 2.810791 1.408734 3.858391 2.435962 0.000000 4.072835 5.387223 5.370741 5.370184 2.866035 2.442895 2.441543 4.382447 1.410549 1.410160 0.000000 5.020244 2.458283 4.126773 4.124504 2.169121 3.418079 1.091838 2.739032 3.900323 2.164770 3.426656 0.000000 2.808819 6.297191 5.314478 5.315592 3.456167 2.163541 3.901901 4.745393 1.093528 3.433354 2.181810 4.993735 0.000000 5.719588 4.926457 5.942942 5.941122 3.456433 3.904958 2.167539 4.719362 3.432899 1.094257 2.180131 2.482707 4.347261 0.000000 4.907867 6.433788 6.415700 6.415075 3.960566 3.432197 3.438728 5.477009 2.172273 2.183729 1.094565 4.336789 2.511521 2.526727 0.000000 0.7977559 0.5658302 0.4202275 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= 148 148 148 148 148 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 4095 NPrTT= 19154 LenC2= 3616 LenP2D= 11416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.01D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2108.44576600827 -2107.79921765895 0.646548349321 -2108.60346298347 -0.804245324528 -2108.60254700012 0.000915983356 -2108.64011792132 -0.037570921203 -2108.64192903487 -0.001811113550 -2108.64230026030 -0.000371225427 -2108.64238211337 -0.000081853076 -2108.64238921971 -0.000007106337 -2108.64239130895 -0.000002089238 -2108.64252741372 -0.000136104769 -2108.64252770197 -0.000000288251 -2108.64252756676 0.000000135208 -2108.64252782586 -0.000000259097 -2108.64252782941 -0.000000003557 -2108.64252782991 -0.000000000497 -2108.64252782992 -0.000000000011 -2108.64252782993 -0.000000000010 -2108.64252783 18 2.102986050116e+03 -7.028062354706e+03 1.801014550771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 402653184 MDV= 338431830 LenX= 338431830 LenY= 338408889 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39439370e+00 -4.08081127e-01 -1.91426259e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 17 6 6 6 6 6 6 6 1 1 1 1 0.012417353 0.039661092 -0.001405294 0.018017758 -0.027491049 0.002485421 0.006569308 0.012539042 -0.029045184 0.011709984 0.008519073 0.030622851 0.020125894 -0.010946785 -0.005314846 -0.019019401 -0.013354077 -0.000331021 -0.023332434 -0.012345781 -0.000341347 -0.003781171 -0.002048168 0.003112411 -0.008612329 0.007779842 0.000076773 -0.007658753 -0.004066840 0.000328957 -0.010188977 -0.000850298 -0.000062109 0.011867533 0.000722791 -0.000110120 0.000200524 0.005873961 -0.000029289 -0.002146436 -0.005264659 0.000057610 -0.006168852 0.001271858 -0.000044814 0.039661092 0.012813275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2108.65953432273 -2108.65958871924 -0.000054396511 -2108.65958371168 0.000005007561 -2108.65959044532 -0.000006733643 -2108.65961674681 -0.000026301489 -2108.65961697016 -0.000000223342 -2108.65961677831 0.000000191847 -2108.65961714088 -0.000000362567 -2108.65961716023 -0.000000019354 -2108.65961716062 -0.000000000395 -2108.65961716070 -0.000000000078 -2108.65961716074 -0.000000000038 -2108.65961716 12 2.102112371173e+03 -6.967031270321e+03 1.771054388024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 402653184 MDV= 338431830 LenX= 338431830 LenY= 338408889 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.727393 -100.720865 -100.720780 -100.718632 -10.090725 -9.995710 -9.971507 -9.942202 -9.941673 -9.941357 -9.936411 -9.206322 -9.199580 -9.199486 -9.197737 -7.032893 -7.026347 -7.026254 -7.023791 -7.018008 -7.017858 -7.011254 -7.011163 -7.011054 -7.010965 -7.009797 -7.009020 -0.867241 -0.825549 -0.782967 -0.762896 -0.760868 -0.722588 -0.692217 -0.618055 -0.576243 -0.547500 -0.490502 -0.458604 -0.446065 -0.433071 -0.421926 -0.408537 -0.404620 -0.370444 -0.354663 -0.341850 -0.315989 -0.309312 -0.301457 -0.295455 -0.288183 -0.281744 -0.265794 -0.263749 -0.256865 -0.241057 -0.097421 -0.096232 -0.068905 -0.061652 -0.031211 -0.017963 0.076775 0.097296 0.112074 0.122422 0.138041 0.151465 0.197555 0.208763 0.220911 0.239407 0.248389 0.285290 0.300044 0.313282 0.316458 0.326849 0.340341 0.344657 0.361698 0.367725 0.378244 0.379819 0.381958 0.409523 0.425015 0.430424 0.449735 0.477887 0.512153 0.548151 0.570783 0.582644 0.593575 0.600236 0.609707 0.630989 0.633546 0.656584 0.677823 0.699066 0.709654 0.725037 0.733773 0.745252 0.775203 0.826053 0.895019 0.898287 0.904336 0.925494 0.941109 0.970366 0.987650 1.042646 1.065493 1.106423 1.141705 1.211385 1.289224 1.439459 5.824100 5.829732 5.864110 5.866425 5.880951 5.892044 5.894130 5.899709 5.900583 5.913039 5.930369 5.978104 8.582251 8.684784 8.726638 8.842437 22.234251 22.461875 22.533502 22.542817 22.630178 22.633430 22.741904 217.459750 217.562670 217.611722 217.750233 137.016824 137.016908 137.016910 137.016796 15.962682 15.956194 15.955380 15.954412 15.954972 15.955417 15.955505 21.398010 21.398216 21.398228 21.397976 20.478278 20.478229 20.478241 20.478604 20.497468 20.497971 20.498024 20.498033 20.498169 20.498179 20.497401 20.497824 2.050836 2.072585 2.271441 3.146610 3.155020 1.833390 2.031336 2.024862 1.604852 1.921548 1.427594 1.526608 1.685499 1.923132 1.395114 1.825782 1.754539 1.240673 1.539114 1.572587 1.838081 2.235956 2.157575 2.331163 2.439285 2.206736 2.530975 2.634885 1.647237 1.780321 1.916835 3.013060 1.477350 2.601744 2.717452 2.158946 1.895182 1.436669 1.167884 1.241230 1.547015 1.698248 1.226368 1.142377 1.485029 1.311846 1.343387 1.446938 2.034578 2.010710 1.433326 2.008138 1.717591 1.862286 1.568372 1.729517 1.659924 1.675705 2.327718 2.344422 1.752290 2.336275 2.081320 1.667421 2.677426 2.893223 2.701420 2.789690 2.588169 3.252182 2.672062 3.180078 2.581674 2.745382 2.999387 3.031870 2.942914 2.977366 3.261018 3.101744 3.372859 3.070296 2.839112 3.113599 3.109898 3.374178 3.873737 3.104316 3.392982 3.334118 3.206382 2.961098 3.373222 2.942806 2.899084 2.960528 16.521457 16.529063 16.535664 16.521723 16.543253 16.512493 16.569298 16.582051 16.569234 16.539974 16.511876 16.509105 34.759131 34.776077 34.802553 34.885262 57.408641 57.400562 57.404499 57.401066 57.392150 57.396043 57.382159 561.667771 561.778467 561.837552 561.983048 2.102112371173D+03 PT544.400S 2017-04-22T14:45:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl C C C C C C C H H H H 0.051191 0.131629 0.160897 0.157548 0.766588 -0.318811 -0.331540 -0.970416 -0.198544 -0.248813 -0.219491 0.266861 0.262206 0.245023 0.245672 0.00000 -9.99571 -9.97151 -9.94220 -9.94167 -9.94136 -9.93641 -9.20632 -9.19958 -9.19949 -9.19774 -7.03289 -7.02635 -7.02625 -7.02379 -7.01801 -7.01786 -7.01125 -7.01116 -7.01105 -7.01097 -7.00980 -7.00902 -0.86724 -0.82555 -0.78297 -0.76290 -0.76087 -0.72259 -0.69222 -0.61805 -0.57624 -0.54750 -0.49050 -0.45860 -0.44606 -0.43307 -0.42193 -0.40854 -0.40462 -0.37044 -0.35466 -0.34185 -0.31599 -0.30931 -0.30146 -0.29545 -0.28818 -0.28174 -0.26579 -0.26375 -0.25686 -0.24106 -0.09742 -0.09623 -0.06890 -0.06165 -0.03121 -0.01796 0.07677 0.09730 0.11207 0.12242 0.13804 0.15147 0.19755 0.20876 0.22091 0.23941 0.24839 0.28529 0.30004 0.31328 0.31646 0.32685 0.34034 0.34466 0.36170 0.36772 0.37824 0.37982 0.38196 0.40952 0.42501 0.43042 0.44974 0.47789 0.51215 0.54815 0.57078 0.58264 0.59358 0.60024 0.60971 0.63099 0.63355 0.65658 0.67782 0.69907 0.70965 0.72504 0.73377 0.74525 0.77520 0.82605 0.89502 0.89829 0.90434 0.92549 0.94111 0.97037 0.98765 1.04265 1.06549 1.10642 1.14170 1.21139 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10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22400 0.97492 1.00982 1.09359 0.92570 1.80011 1.78488 1.80228 0.22727 0.22869 0.22761 0.89250 0.69654 0.91430 0.87931 0.61583 0.96088 0.74387 1.22396 0.97504 1.01057 1.09573 0.90592 1.79991 1.78346 1.80328 0.22745 0.22930 0.22725 0.88782 0.67272 0.93061 0.90397 0.54308 0.94906 0.74388 1.22396 0.97494 1.01117 1.09514 0.91116 1.79989 1.79901 1.78754 0.22759 0.22765 0.22887 0.88649 0.87548 0.72612 0.89411 0.85361 0.62731 0.74388 1.22396 0.97494 1.01117 1.09511 0.91120 1.80015 1.79888 1.78740 0.22756 0.22767 0.22889 0.88992 0.87374 0.72427 0.89918 0.85131 0.62515 1.17435 0.81401 0.75352 0.30926 0.85105 0.91384 0.83107 -0.32788 -0.23469 0.20426 1.17450 0.81387 0.74540 0.71387 0.91142 0.79404 0.82224 0.05588 -0.03266 0.24459 1.17441 0.81401 0.75690 0.55377 0.92798 0.93290 0.74479 0.04504 0.15739 0.22998 1.17485 0.81368 0.69964 1.14280 0.88578 0.73370 0.75167 0.16580 0.23873 0.19311 1.17439 0.81408 0.75665 0.50997 0.89727 0.95099 0.76713 -0.03807 0.13298 0.22666 1.17440 0.81415 0.75649 0.52119 0.91628 0.93822 0.75702 0.02270 0.08733 0.23804 1.17444 0.81414 0.75979 0.53200 0.94905 0.91006 0.73991 0.14549 -0.03817 0.23220 0.51014 0.23149 0.51033 0.22556 0.51396 0.24360 0.51391 0.24195 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl C C C C C C C H H H H -0.002087 0.087010 0.106083 0.105604 0.711206 -0.243139 -0.337169 -0.799757 -0.192052 -0.225830 -0.218915 0.258364 0.264110 0.242434 0.244140 0.00000 -1.49786882e+00 -5.06705060e-01 -1.14985480e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8072 -1.2879 -0.0292 4.0193 -86.0155 -87.4331 -94.0079 0.7086 0.0504 -0.0345 3.1367 1.7191 -4.8558 0.7086 0.0504 -0.0345 -181.7270 -40.9222 -1.6445 -54.5372 -7.4002 -1.1103 -38.8472 -5.6779 -0.5578 0.0621 -1902.9020 -1150.5943 -429.8000 52.6458 -6.6246 50.9407 2.0493 -7.8390 2.7941 -500.7806 -414.9231 -280.5855 0.5216 -2.1699 22.0265 0 -2108.6596172 6.327E-9 1.057E-4 2.3320574,1.2780993,-3.6101568,0.5268005,0.0374647,-0.025613 C01 [X(C7H4Cl4)] -1.4978688 -0.5067051 -0.0114985 @ 0.000031137 0.000043887 0.000041561 0.000151080 -0.000119797 -0.000003392 0.000030580 -0.000015797 -0.000142033 -0.000019465 -0.000002574 0.000057175 -0.000323232 -0.000226811 -0.000082798 0.000005102 0.000196450 -0.000004252 -0.000000516 0.000111890 0.000047216 0.000363319 0.000061883 0.000106877 -0.000031059 -0.000069576 -0.000007052 -0.000036544 -0.000073828 0.000008928 -0.000163777 0.000089388 -0.000004369 0.000065731 -0.000023524 -0.000012866 0.000021904 0.000098113 -0.000001024 -0.000034271 -0.000069829 -0.000005301 -0.000059990 0.000000125 0.000001331 225.8868999999999 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s1s5;s5;s2s3s4s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000016494 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 225.8868999999999 0 1 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s1s5;s5;s2s3s4s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4122.inp" -scrdir="/scratch/" chk=000016494-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 000016494 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 35 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 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 (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| 0.000317 0.000113 0.004698 0.001430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.663254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.2048510883 150 328 150 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.8868999999999 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s1s5;s5;s2s3s4s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 5.114803 0.000000 3.352523 2.996470 0.000000 3.356714 2.996687 3.044064 0.000000 2.855194 2.841071 2.811215 2.811029 0.000000 1.817964 4.210814 3.358531 3.359710 1.426712 0.000000 4.140577 3.020075 3.899233 3.897876 1.421930 2.426171 0.000000 3.240540 1.878919 1.875131 1.875691 1.516595 2.582972 2.552090 0.000000 2.737164 5.300496 4.650264 4.650768 2.475989 1.408412 2.808510 3.877901 0.000000 4.625436 4.411250 5.057017 5.055720 2.474707 2.810791 1.408734 3.858390 2.435962 0.000000 4.072836 5.387223 5.370741 5.370184 2.866035 2.442895 2.441542 4.382446 1.410549 1.410159 0.000000 5.020244 2.458283 4.126773 4.124504 2.169122 3.418079 1.091838 2.739031 3.900323 2.164770 3.426655 0.000000 2.808819 6.297191 5.314479 5.315593 3.456167 2.163541 3.901900 4.745394 1.093529 3.433354 2.181810 4.993735 0.000000 5.719589 4.926457 5.942942 5.941122 3.456433 3.904958 2.167539 4.719361 3.432899 1.094257 2.180131 2.482707 4.347261 0.000000 4.907868 6.433788 6.415700 6.415075 3.960566 3.432197 3.438728 5.477009 2.172273 2.183729 1.094565 4.336789 2.511521 2.526727 0.000000 C7H4Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.8868999999999 AuxInfo=1/0/N:10,11,7,9,5,6,8,1,2,3,4/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClClC3C3C3CC3C3C3HHHH/rB:;;;;s1s5;s5;s2s3s4s5;s6;s7;s9s10;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 0.7977559 0.5658301 0.4202275 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= 4095 NPrTT= 19154 LenC2= 3616 LenP2D= 11416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.01D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -2108.47436646020 -2107.75478488001 0.719581580186 -2108.61653504051 -0.861750160501 -2108.62611033836 -0.009575297848 -2108.65732456993 -0.031214231570 -2108.65888789381 -0.001563323883 -2108.65940094991 -0.000513056100 -2108.65947079762 -0.000069847703 -2108.65947198716 -0.000001189544 -2108.65965609196 -0.000184104795 -2108.65965573141 0.000000360543 -2108.65965604921 -0.000000317797 -2108.65965633984 -0.000000290634 -2108.65965637570 -0.000000035855 -2108.65965637659 -0.000000000889 -2108.65965637664 -0.000000000049 -2108.65965637660 0.000000000040 -2108.65965638 17 2.102112392789e+03 -6.967031420345e+03 1.771054520091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943295. IVT= 88420 IEndB= 88420 NGot= 2818572288 MDV= 2754350394 LenX= 2754350394 LenY= 2754327453 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= 11325 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818571984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65859724. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.10D-14 2.08D-09 XBig12= 2.79D+02 9.40D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.10D-14 2.08D-09 XBig12= 4.37D+01 1.75D+00. 45 vectors produced by pass 2 Test12= 1.10D-14 2.08D-09 XBig12= 7.65D-01 1.46D-01. 45 vectors produced by pass 3 Test12= 1.10D-14 2.08D-09 XBig12= 1.15D-03 4.91D-03. 43 vectors produced by pass 4 Test12= 1.10D-14 2.08D-09 XBig12= 8.86D-07 1.31D-04. 12 vectors produced by pass 5 Test12= 1.10D-14 2.08D-09 XBig12= 9.40D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 1.10D-14 2.08D-09 XBig12= 7.99D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 238 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.132 7.662 130.938 0.000 -0.009 70.546 229.245 13.448 277.619 -0.006 -0.029 128.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT354S 2017-04-22T23:58:06.000+02:00 -100.72739 -100.72086 -100.72077 -100.71863 -10.09073 -9.99572 -9.97151 -9.94221 -9.94168 -9.94136 -9.93642 -9.20632 -9.19957 -9.19948 -9.19774 -7.03289 -7.02634 -7.02625 -7.02379 -7.01800 -7.01785 -7.01124 -7.01115 -7.01104 -7.01096 -7.00979 -7.00902 -0.86724 -0.82555 -0.78297 -0.76289 -0.76086 -0.72259 -0.69222 -0.61806 -0.57625 -0.54750 -0.49050 -0.45861 -0.44607 -0.43307 -0.42193 -0.40854 -0.40462 -0.37045 -0.35467 -0.34185 -0.31599 -0.30931 -0.30146 -0.29545 -0.28819 -0.28174 -0.26579 -0.26375 -0.25686 -0.24106 -0.09742 -0.09623 -0.06891 -0.06165 -0.03122 -0.01797 0.07678 0.09729 0.11207 0.12242 0.13804 0.15147 0.19754 0.20874 0.22091 0.23941 0.24828 0.28525 0.30005 0.31326 0.31645 0.32685 0.34035 0.34466 0.36166 0.36768 0.37824 0.37984 0.38196 0.40952 0.42502 0.43042 0.44972 0.47794 0.51214 0.54817 0.57079 0.58266 0.59359 0.60022 0.60977 0.63096 0.63354 0.65660 0.67783 0.69907 0.70965 0.72499 0.73374 0.74527 0.77519 0.82604 0.89501 0.89831 0.90433 0.92553 0.94106 0.97037 0.98760 1.04266 1.06552 1.10641 1.14173 1.21139 1.28923 1.43948 5.82407 5.82972 5.86409 5.86637 5.88090 5.89200 5.89415 5.89968 5.90055 5.91301 5.93036 5.97807 8.58225 8.68478 8.72665 8.84243 22.23424 22.46187 22.53349 22.54281 22.63017 22.63342 22.74190 217.45976 217.56268 217.61173 217.75023 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl C C C C C C C H H H H -0.002050 0.087103 0.106082 0.105612 0.711194 -0.243120 -0.337193 -0.799910 -0.192046 -0.225821 -0.218898 0.258356 0.264111 0.242436 0.244144 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 Cl C C C C C C C -0.002050 0.087103 0.106082 0.105612 0.711194 -0.243120 -0.078837 -0.799910 0.072065 0.016615 0.025246 0.00000 1.35345250e+00 8.17920426e-01 -1.04855813e-03 1.28132102e+02 7.66240955e+00 1.30937512e+02 -4.80047379e-04 -9.39759528e-03 7.05462739e+01 -1.0101 -0.0011 0.0024 0.0025 3.7208 6.5290 53.5567 95.0078 146.6576 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 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 53.5329 95.0060 146.6576 160.1725 194.8866 237.8366 249.1027 263.1538 308.6212 350.0160 387.4035 425.0600 445.6139 521.7352 608.9417 665.8967 672.8813 717.8000 735.3303 778.3210 852.9031 873.9742 958.4043 992.1735 1024.9715 1051.2644 1134.6546 1180.8992 1196.6336 1273.2803 1361.2284 1419.9971 1451.2103 1571.5907 1596.6612 3147.3051 3163.5565 3178.1628 3189.5347 14.0155 5.4349 25.8202 9.3191 27.2820 12.6323 10.4926 22.4280 7.1897 12.8428 10.5170 11.1661 3.5564 4.3616 7.7460 6.0987 7.3980 10.6328 2.3727 1.6204 7.3096 1.4269 1.3802 1.3403 7.4920 2.2434 1.7109 1.0906 2.8297 1.4241 9.2433 2.1778 2.3559 6.0692 6.7271 1.0866 1.0918 1.0964 1.0965 0.0237 0.0289 0.3272 0.1409 0.6105 0.4210 0.3836 0.9151 0.4035 0.9270 0.9300 1.1886 0.4161 0.6995 1.6923 1.5933 1.9735 3.2278 0.7559 0.5783 3.1329 0.6422 0.7469 0.7773 4.6374 1.4608 1.2978 0.8960 2.3873 1.3603 10.0911 2.5873 2.9233 8.8320 10.1042 6.3414 6.4380 6.5246 6.5721 0.1794 0.0528 0.0991 0.3883 0.7938 0.0645 1.5309 1.1543 0.1213 0.2305 4.1594 20.4039 0.9056 15.7339 29.8940 159.1660 17.4843 104.7640 112.4358 6.8295 57.7167 2.4335 0.2408 0.0452 44.4392 0.3043 7.0252 7.6139 60.5488 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