Gaussian 09 GINC-KIMIK2027 CBGUSER 000203334 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 107.5172 0 1 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:1.2,4.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:s1;s2;s2;s3;s2;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32106.inp" -scrdir="/scratch/" chk=000203334.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 0 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 (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 2 2 3 3 3 4 4 4 5 5 5 6 7 2 3 4 6 5 8 9 10 11 12 13 14 15 7 16 1.8352 1.5376 1.525 1.4485 1.5235 1.1102 1.1101 1.0975 1.0999 1.0979 1.096 1.0988 1.0973 1.205 1.0337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 5 5 8 2 2 2 10 10 11 3 3 3 13 13 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 6 4 6 6 5 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 107.1156 106.0422 106.3175 112.229 113.0916 111.5041 113.3635 108.6329 109.1832 109.7984 109.5798 106.0159 111.4778 111.5092 111.7505 107.2094 107.899 106.7394 111.0836 111.7531 111.8724 107.2898 107.5677 107.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 2 6 2 6 6 7 6 7 7 16 7 16 15 15 15 15 -1 -1 -2 -2 180.1944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0633 180.2596 180.0535 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 1 1 1 4 4 4 6 6 6 1 1 1 3 3 3 6 6 6 2 2 2 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 9 5 8 9 5 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 -62.2107 175.4435 60.2555 -178.2008 59.4534 -55.7346 54.5893 -67.7564 177.0556 179.1824 59.3937 -59.9824 -64.1812 176.03 56.6539 63.873 -55.9157 -175.2919 -177.6623 62.55 -57.4405 -55.9661 -175.7538 64.2557 60.0916 -59.6961 -179.6866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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= 2080 NPrTT= 10043 LenC2= 2035 LenP2D= 7306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.48D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00443 0.00496 0.02736 0.03150 0.03248 0.03749 0.04717 0.05586 0.05649 0.05682 0.05791 0.07053 0.07418 0.08490 0.08667 0.12508 0.13170 0.13501 0.14136 0.15983 0.16008 0.16010 0.16035 0.16235 0.20063 0.22627 0.25079 0.28987 0.30139 0.31257 0.32579 0.32720 0.33620 0.33892 0.33944 0.34010 0.34108 0.34341 0.37926 0.41829 1.01125 RFO step: Lambda=-1.40139480D-07. 1 2 0.00090631 0.00000047 0.00000061 0.00000049 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 A26 A27 A28 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 3.71752 2.92669 2.91177 2.76727 2.90859 2.09787 2.08994 2.09075 2.08104 2.08394 2.08763 2.08522 2.08691 2.33047 2.03077 1.85850 1.83430 1.85581 1.96559 1.97835 1.95854 2.01620 1.85462 1.87415 1.91541 1.92782 1.86885 1.90941 1.93679 1.92006 1.89511 1.90106 1.90090 1.92338 1.93222 1.94065 1.89084 1.88719 1.88807 3.15056 3.14218 3.09880 3.15871 -1.12021 3.03450 1.03923 -3.12177 1.03294 -0.96233 0.91415 -1.21432 3.07359 3.13567 1.04500 -1.05984 -1.13134 3.06117 0.95634 1.12618 -0.96450 -3.06933 -3.11603 1.07566 -1.02367 -1.02042 -3.11192 1.07193 1.03615 -1.05535 3.12851 -0.00005 0.00001 -0.00009 0.00008 -0.00004 0.00001 -0.00001 0.00002 0.00004 0.00004 0.00003 0.00004 0.00003 0.00016 0.00012 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00005 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00058 -0.00003 0.00014 0.00022 0.00000 -0.00003 0.00003 0.00001 0.00007 0.00007 0.00005 0.00007 0.00007 0.00012 0.00018 -0.00001 0.00027 0.00023 -0.00013 -0.00021 -0.00009 -0.00004 -0.00007 -0.00006 0.00011 0.00001 0.00006 -0.00002 0.00007 0.00002 -0.00002 -0.00001 -0.00005 -0.00003 0.00006 -0.00002 -0.00001 0.00001 -0.00001 -0.00012 0.00018 -0.00007 0.00018 0.00078 0.00072 0.00072 0.00053 0.00047 0.00047 0.00094 0.00088 0.00088 0.00009 0.00008 0.00008 0.00016 0.00016 0.00016 -0.00031 -0.00031 -0.00031 0.00014 0.00013 0.00012 0.00010 0.00009 0.00008 0.00024 0.00023 0.00022 -0.00022 0.00012 -0.00042 0.00009 -0.00016 0.00004 -0.00003 0.00005 0.00008 0.00007 0.00005 0.00004 0.00005 0.00005 0.00013 0.00018 -0.00008 0.00000 0.00011 0.00004 -0.00025 0.00035 0.00016 0.00003 -0.00015 -0.00022 -0.00019 -0.00008 0.00030 0.00001 -0.00010 0.00004 -0.00016 0.00013 0.00007 -0.00002 -0.00007 -0.00003 -0.00008 0.00018 -0.00001 0.00024 -0.00019 0.00043 0.00028 0.00040 0.00035 0.00021 0.00033 0.00057 0.00042 0.00055 -0.00018 -0.00018 -0.00018 0.00005 0.00004 0.00005 -0.00002 -0.00002 -0.00002 0.00024 0.00021 0.00028 0.00058 0.00054 0.00061 0.00012 0.00008 0.00016 -0.00081 0.00010 -0.00028 0.00031 -0.00017 0.00001 0.00000 0.00006 0.00015 0.00015 0.00010 0.00011 0.00011 0.00017 0.00032 0.00017 0.00019 0.00024 -0.00002 -0.00017 -0.00033 0.00030 0.00009 -0.00002 -0.00004 -0.00021 -0.00013 -0.00010 0.00037 0.00003 -0.00013 0.00003 -0.00021 0.00010 0.00013 -0.00004 -0.00008 -0.00002 -0.00010 0.00007 0.00018 0.00016 -0.00001 0.00120 0.00100 0.00112 0.00088 0.00068 0.00080 0.00151 0.00131 0.00142 -0.00009 -0.00010 -0.00010 0.00021 0.00021 0.00021 -0.00032 -0.00033 -0.00033 0.00038 0.00034 0.00040 0.00067 0.00063 0.00069 0.00036 0.00032 0.00038 3.71672 2.92678 2.91149 2.76758 2.90842 2.09788 2.08994 2.09080 2.08119 2.08409 2.08773 2.08533 2.08702 2.33064 2.03108 1.85867 1.83449 1.85605 1.96557 1.97819 1.95821 2.01650 1.85471 1.87412 1.91536 1.92761 1.86872 1.90931 1.93716 1.92009 1.89498 1.90109 1.90069 1.92348 1.93235 1.94061 1.89076 1.88717 1.88797 3.15063 3.14236 3.09896 3.15870 -1.11901 3.03550 1.04035 -3.12089 1.03362 -0.96153 0.91566 -1.21301 3.07502 3.13558 1.04490 -1.05994 -1.13112 3.06138 0.95654 1.12586 -0.96483 -3.06966 -3.11565 1.07601 -1.02327 -1.01975 -3.11129 1.07263 1.03651 -1.05503 3.12888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000034 0.003376 0.000906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.751430e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 2 3 4 6 5 8 9 10 11 12 13 14 15 7 16 1.9672 1.5487 1.5408 1.4644 1.5392 1.1101 1.1059 1.1064 1.1012 1.1028 1.1047 1.1034 1.1043 1.2332 1.0746 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 1 1 1 3 3 4 2 2 2 5 5 8 2 2 2 10 10 11 3 3 3 13 13 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 4 6 4 6 6 5 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 106.4844 105.0977 106.3302 112.62 113.3512 112.216 115.5197 106.2621 107.3807 109.7449 110.4561 107.0774 109.4009 110.9699 110.0111 108.5817 108.9228 108.9134 110.2014 110.708 111.1911 108.3374 108.128 108.1783 -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 = 0.0001|-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 A25 A26 A27 2 6 2 6 7 6 7 16 7 15 15 15 -1 -1 -2 180.5138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0339 177.5483 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 1 1 1 4 4 4 6 6 6 1 1 1 3 3 3 6 6 6 2 2 2 8 8 8 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 9 5 8 9 5 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 -64.1833 173.8642 59.5435 -178.8643 59.1832 -55.1376 52.3771 -69.5754 176.1039 179.6609 59.874 -60.7243 -64.8208 175.3922 54.794 64.5255 -55.2615 -175.8597 -178.5352 61.631 -58.652 -58.466 -178.2998 61.4172 59.3669 -60.4669 -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 0 107.5172 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:1.2,4.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:s1;s2;s2;s3;s2;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.835165 0.000000 2.719028 1.537645 0.000000 2.690758 1.524987 2.542463 0.000000 3.152396 2.558028 1.523529 3.909878 0.000000 2.638110 1.448481 2.491889 2.458274 2.985888 0.000000 3.622887 2.653426 3.552796 3.511333 3.755835 1.204955 0.000000 3.711871 2.165095 1.110167 2.772576 2.167807 2.806172 3.708340 0.000000 2.883851 2.172212 1.110120 2.751819 2.164967 3.430520 4.565746 1.773385 0.000000 3.698610 2.180725 2.845244 1.097461 4.265646 2.772664 3.651242 2.625035 3.157479 0.000000 2.872509 2.183006 3.504205 1.099948 4.731436 2.713958 3.565062 3.797803 3.752468 1.768788 0.000000 2.880915 2.184474 2.790705 1.097928 4.212016 3.414792 4.536976 3.109060 2.541422 1.774969 1.763801 0.000000 4.133731 3.508756 2.173391 4.711612 1.095978 3.987853 4.703269 2.490524 2.513225 4.941155 5.630992 4.886551 0.000000 2.745057 2.856589 2.183855 4.253567 1.098765 3.365497 4.143327 3.095129 2.522095 4.838691 4.945118 4.449486 1.767556 0.000000 3.558707 2.818587 2.184181 4.247695 1.097251 2.673959 3.115775 2.555841 3.093665 4.500521 4.949416 4.785873 1.769483 1.765558 0.000000 4.552583 3.687151 4.521285 4.476031 4.569397 2.238687 1.033732 4.594966 5.563408 4.526301 4.427623 5.527350 5.456896 4.949354 3.771309 0.000000 2.1057468 2.0088839 1.6431277 -9.89978 -9.87898 -9.16365 -6.98909 -6.97562 -6.97549 -0.81465 -0.70826 -0.68938 -0.66729 -0.58892 -0.55556 -0.48281 -0.44307 -0.41862 -0.40693 -0.38432 -0.35344 -0.33978 -0.32085 -0.31317 -0.30029 -0.26663 -0.25561 -0.24768 -0.24237 -0.03894 0.00431 0.04993 0.09173 0.10138 0.10685 0.13309 0.13627 0.15099 0.16494 0.16791 0.17662 0.18304 0.19206 0.19506 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-0.03833 -0.25422 -0.03102 0.07023 0.29885 -0.30735 0.66053 -0.22822 -0.00297 -3.63790 0.09022 0.02475 -0.11109 -0.00227 -0.10591 0.12327 0.06403 -0.09675 0.10440 -0.10381 -0.00104 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22403 0.97414 1.01169 1.07873 0.93841 1.80170 1.80055 1.78607 0.22762 0.22774 0.22907 0.90777 0.89289 0.70744 0.94369 0.92283 0.60327 1.17445 0.81387 0.72702 0.71549 0.90275 0.89755 0.75712 0.10510 0.07749 0.06076 1.17430 0.81423 0.72644 0.60474 0.85986 0.89890 0.89925 0.11778 0.09461 0.15209 1.17423 0.81427 0.72692 0.68205 0.93666 0.87330 0.91050 0.21539 0.15342 0.18086 1.17420 0.81434 0.72316 0.68719 0.92475 0.88679 0.91681 0.21441 0.15561 0.19807 1.17451 0.81385 0.75861 0.18864 0.89066 0.86809 0.81181 -0.03582 0.00817 0.15995 1.17449 0.81399 0.74268 0.54225 0.91684 0.88755 0.78618 0.20425 0.22508 0.22724 0.51000 0.28315 0.50968 0.26709 0.51072 0.26848 0.50903 0.24280 0.51035 0.25352 0.51417 0.26829 0.50969 0.25618 0.51211 0.25297 0.51804 0.18654 -0.0586 0.4069 -1.9852 2.0273 -46.7705 -48.1280 -51.7108 -1.7233 -1.1823 2.3976 2.0993 0.7418 -2.8411 -1.7233 -1.1823 2.3976 -27.9830 22.3112 -24.9335 -14.4950 16.7436 -6.6421 -5.0543 6.6804 -9.1210 -1.3017 -460.4779 -452.4817 -308.3390 -32.4864 -20.1690 -17.8420 24.0619 -6.2262 16.0243 -131.6669 -138.4037 -132.8490 9.8284 -8.5606 1.2029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:1.2,4.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:s1;s2;s2;s3;s2;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.967227 0.000000 2.828004 1.548736 0.000000 2.797002 1.540844 2.570691 0.000000 3.298292 2.611806 1.539158 3.970863 0.000000 2.763036 1.464377 2.518105 2.494970 3.041974 0.000000 3.784046 2.696988 3.599466 3.562408 3.833472 1.233231 0.000000 3.812834 2.143347 1.110145 2.760291 2.180809 2.810172 3.723182 0.000000 2.931633 2.155229 1.105949 2.744135 2.186768 3.435434 4.596966 1.782314 0.000000 3.810575 2.175045 2.851925 1.106375 4.290131 2.787741 3.666709 2.586828 3.146153 0.000000 2.948531 2.191222 3.526451 1.101241 4.791855 2.738579 3.608785 3.783326 3.738531 1.792565 0.000000 2.943497 2.180195 2.780115 1.102774 4.231850 3.438598 4.583444 3.066879 2.493672 1.797640 1.793355 0.000000 4.262083 3.552810 2.182603 4.752134 1.104726 4.054934 4.798266 2.510715 2.525234 4.946934 5.674684 4.874497 0.000000 2.851439 2.896558 2.188086 4.308375 1.103449 3.393066 4.200967 3.102148 2.539270 4.862028 4.996855 4.472128 1.790264 0.000000 3.745699 2.881897 2.194866 4.314271 1.104344 2.744624 3.204536 2.544471 3.110096 4.516598 5.022912 4.814466 1.788624 1.788160 0.000000 4.750527 3.771584 4.606640 4.563639 4.681735 2.307807 1.074635 4.646923 5.635622 4.574167 4.508039 5.613477 5.590621 5.044037 3.890607 0.000000 2.0238906 1.8750718 1.5412218 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= 95 95 95 95 95 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= 2080 NPrTT= 10043 LenC2= 2033 LenP2D= 7253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.73D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -693.419564649646 -693.480055828332 -0.060491178686 -693.594965288633 -0.114909460302 -693.584165248594 0.010800040040 -693.602481836158 -0.018316587564 -693.604265708872 -0.001783872714 -693.604282646313 -0.000016937441 -693.604284414627 -0.000001768313 -693.604386384155 -0.000101969528 -693.604386524706 -0.000000140551 -693.604386523536 0.000000001170 -693.604386543993 -0.000000020457 -693.604386546799 -0.000000002807 -693.604386546956 -0.000000000156 -693.604386546979 -0.000000000023 -693.604386546980 -0.000000000001 -693.604386547 16 6.914068615818e+02 -2.346991366208e+03 6.060845059774e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11812114. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30670644e-02 1.60085319e-01 -7.81029720e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.009288161 -0.014222871 0.035655506 0.000952501 -0.000920346 -0.022681909 0.007055111 0.000829819 -0.007441252 -0.006501569 -0.011181896 -0.005491598 0.004259920 0.006682419 0.003711958 0.028563455 -0.022738488 -0.006965333 -0.015775983 0.013433158 0.000843149 -0.002448725 -0.000326004 0.001220085 -0.003657865 -0.000838241 0.001123000 -0.000531326 0.003839528 -0.004775353 -0.002176325 0.000932480 0.002067676 0.005335811 -0.000171349 0.000780782 0.004612887 0.001916474 -0.003524970 0.000664521 -0.002344892 0.002678018 -0.003967878 0.003057945 -0.001029668 -0.025672697 0.022052265 0.003829908 0.035655506 0.010804996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.612934052548 -693.612975520950 -0.000041468402 -693.612975111373 0.000000409577 -693.612975740337 -0.000000628964 -693.613049160928 -0.000073420591 -693.613049057390 0.000000103538 -693.613049098696 -0.000000041306 -693.613049310101 -0.000000211405 -693.613049313242 -0.000000003141 -693.613049313383 -0.000000000141 -693.613049313398 -0.000000000015 -693.613049313400 -0.000000000002 -693.613049313 12 6.909287990257e+02 -2.328761656838e+03 5.973149932117e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11811463. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 O O O O O O O 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 -100.675496 -9.997858 -9.926993 -9.919329 -9.915023 -9.906185 -9.884558 -9.154114 -6.979559 -6.966522 -6.966433 -0.790251 -0.700808 -0.686843 -0.665852 -0.589182 -0.555138 -0.478217 -0.437538 -0.412420 -0.402618 -0.383086 -0.355285 -0.333892 -0.319034 -0.315130 -0.303239 -0.261709 -0.252603 -0.245021 -0.240356 -0.068140 -0.005347 0.032048 0.083365 0.090782 0.099972 0.129857 0.131123 0.148362 0.160126 0.163050 0.172017 0.182241 0.184850 0.190929 0.201220 0.219093 0.246917 0.253129 0.275420 0.295771 0.302367 0.319989 0.332200 0.356903 0.365763 0.406525 0.409763 0.444488 0.461272 0.505065 0.535445 0.567345 0.587083 0.648903 0.662652 0.740109 0.749321 0.839287 0.871261 0.918828 0.945708 0.955467 0.991659 1.016547 1.054712 1.084585 1.092116 1.121353 1.151045 1.163995 1.199783 1.308376 1.321019 5.921198 5.939607 5.953277 8.699272 22.353496 22.542139 22.595631 22.624218 22.647054 22.749444 217.574531 137.017078 15.961421 15.951148 15.955903 15.957971 15.956096 15.957128 21.398415 20.480291 20.497108 20.497165 1.743122 2.631564 1.631056 1.608971 1.519178 1.390989 1.313988 1.262628 1.070080 1.181335 1.034617 1.106771 1.436380 1.269343 1.201828 1.174870 1.672377 1.401291 2.144124 2.040164 2.131681 1.395692 1.665021 1.317626 1.117886 1.112654 1.192616 1.083257 1.103072 1.093771 0.993858 1.090028 1.127544 1.271337 0.965270 1.012825 1.303002 1.337496 1.366421 1.417602 1.556231 1.367785 1.460117 1.628199 2.052037 2.129223 2.268467 1.558831 1.901335 2.218450 1.894680 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0.02879 0.01229 0.01583 -0.02478 -0.00969 0.00483 -0.01468 0.05086 -0.03614 0.19367 0.07436 -0.08913 0.01976 0.45183 -0.09976 0.03654 0.28167 0.32971 -0.29947 0.16590 0.05162 0.16917 0.02903 -0.09485 0.21345 -0.05030 0.02662 1.35130 -0.23652 -0.00625 -0.00048 0.00125 0.01684 0.03080 -0.01120 -0.00469 -0.00690 0.00265 0.02689 0.00329 0.00001 -0.00162 0.00442 0.00028 -0.00023 -0.00040 -0.00004 0.00037 0.00028 -0.00071 0.00025 0.01681 0.00110 0.01085 -0.00709 0.00668 0.01242 -0.12895 -0.06033 0.01975 -0.02429 -0.00717 0.02604 -0.00047 0.00945 -0.00675 0.00666 -0.00754 0.00011 -0.00462 -0.00737 -0.01715 -0.00954 0.02031 -0.63630 -0.30123 0.19376 0.25478 -0.06249 0.70991 0.76831 0.29696 -0.21433 0.29041 -0.17582 -0.07104 0.83710 -0.52147 -0.28259 0.14775 -0.28475 -0.83804 -1.53450 -0.62690 -0.53890 0.42754 0.87382 0.19430 0.52693 -0.07610 0.10110 0.17117 1.12214 2.64452 -0.78233 0.23149 0.18287 0.18828 -0.07810 -1.89171 0.90696 0.21586 -1.05892 -0.90395 -0.14930 -0.18709 -0.16665 -0.04274 0.16252 0.32503 0.22571 0.67002 -0.19506 -3.54353 0.48458 0.06714 -0.00556 -0.08143 -0.01651 -0.09248 0.10555 0.04887 0.09024 -0.05911 -0.13221 -0.00420 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22402 0.97430 1.01208 1.07903 0.93961 1.80125 1.79976 1.78608 0.22805 0.22820 0.22958 0.89741 0.87798 0.70069 0.96589 0.94056 0.66198 1.17462 0.81386 0.73181 0.71956 0.88985 0.87995 0.71016 0.08356 0.05423 0.11154 1.17432 0.81424 0.72780 0.61229 0.85729 0.89873 0.89396 0.11745 0.09670 0.14413 1.17426 0.81429 0.72787 0.69254 0.93757 0.86911 0.90070 0.21624 0.14945 0.17044 1.17423 0.81436 0.72324 0.69444 0.91791 0.87881 0.91524 0.20635 0.15549 0.19991 1.17455 0.81392 0.75995 0.24050 0.87934 0.85650 0.80502 -0.04061 0.00910 0.16328 1.17454 0.81406 0.74279 0.57452 0.90195 0.87543 0.76882 0.19759 0.22118 0.23089 0.50942 0.28773 0.51099 0.26317 0.50657 0.27821 0.50770 0.24181 0.50811 0.25672 0.51046 0.27642 0.50735 0.25735 0.50925 0.26133 0.49822 0.21710 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl C C C C C C H H H H H H H H H -0.090305 -0.169130 -0.336901 -0.652467 -0.679976 0.338441 -0.501780 0.202854 0.225845 0.215223 0.250491 0.235180 0.213121 0.235296 0.229426 0.284682 0.00000 -8.73291459e-02 2.63492466e-01 -9.51673491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2220 0.6697 -2.4189 2.5197 -46.3177 -48.2708 -52.3863 -1.9234 -1.3110 2.8007 2.6739 0.7208 -3.3947 -1.9234 -1.3110 2.8007 -29.7978 26.4932 -30.1154 -15.5410 19.2954 -8.1808 -5.2757 8.3481 -11.1269 -1.1045 -471.0886 -476.8475 -336.0133 -33.9022 -24.2632 -16.5595 33.5481 -9.6154 25.9918 -134.8496 -146.3019 -142.1478 13.1737 -10.3279 2.3868 0 -693.6130493 3.408E-9 4.996E-5 1.9879932,0.5359064,-2.5238996,-1.4300047,-0.9746865,2.0822871 C01 [X(C6H9Cl1)] -0.0873291 0.2634925 -0.9516735 @ -0.000011761 0.000029034 -0.000039002 0.000083856 -0.000171645 -0.000007036 -0.000036459 0.000060217 0.000057674 0.000013195 0.000140173 0.000083012 0.000008518 -0.000083156 -0.000066315 0.000051144 -0.000059849 -0.000038185 -0.000029986 0.000033087 -0.000007490 0.000016415 -0.000001705 -0.000013293 0.000000758 0.000009655 0.000002254 -0.000010036 0.000006980 -0.000014391 -0.000028333 -0.000045371 -0.000001727 0.000024929 -0.000038107 0.000012482 0.000027870 0.000016330 -0.000006177 0.000010108 0.000007038 0.000036628 -0.000024304 0.000020468 0.000001016 -0.000095913 0.000076852 0.000000551 107.5172 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:1.2,4.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:s1;s2;s2;s3;s2;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000203334 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H9Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 107.5172 0 1 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:1.2,4.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:s1;s2;s2;s3;s2;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28232.inp" -scrdir="/scratch/" chk=000203334-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000203334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 0 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 (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| 0.000322 0.000071 0.007187 0.002314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.087650e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 346.9048421803 96 216 96 31 31 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 0 107.5172 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:1.2,4.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:s1;s2;s2;s3;s2;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 1.967227 0.000000 2.828003 1.548736 0.000000 2.797001 1.540844 2.570691 0.000000 3.298291 2.611805 1.539157 3.970862 0.000000 2.763035 1.464377 2.518106 2.494969 3.041974 0.000000 3.784046 2.696988 3.599466 3.562408 3.833472 1.233232 0.000000 3.812833 2.143346 1.110145 2.760290 2.180808 2.810172 3.723181 0.000000 2.931633 2.155229 1.105948 2.744135 2.186767 3.435434 4.596965 1.782314 0.000000 3.810575 2.175045 2.851926 1.106376 4.290131 2.787741 3.666709 2.586828 3.146153 0.000000 2.948531 2.191222 3.526451 1.101241 4.791855 2.738579 3.608785 3.783326 3.738531 1.792565 0.000000 2.943497 2.180196 2.780116 1.102773 4.231851 3.438598 4.583445 3.066878 2.493673 1.797640 1.793355 0.000000 4.262082 3.552810 2.182603 4.752133 1.104726 4.054934 4.798266 2.510716 2.525233 4.946935 5.674684 4.874498 0.000000 2.851439 2.896557 2.188085 4.308375 1.103449 3.393066 4.200967 3.102148 2.539270 4.862028 4.996855 4.472129 1.790264 0.000000 3.745699 2.881896 2.194866 4.314271 1.104344 2.744624 3.204535 2.544471 3.110096 4.516599 5.022912 4.814467 1.788624 1.788160 0.000000 4.750527 3.771585 4.606641 4.563640 4.681735 2.307808 1.074636 4.646924 5.635623 4.574168 4.508040 5.613478 5.590622 5.044037 3.890607 0.000000 C6H9Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107.5172 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:1.2,4.2/rA:16ClCCCCC2C2HHHHHHHHH/rB:s1;s2;s2;s3;s2;s6;s3;s3;s4;s4;s4;s5;s5;s5;s7;/rC:;;;;;;;;;;;;;;;; 2.0238912 1.8750721 1.5412218 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= 2080 NPrTT= 10043 LenC2= 2033 LenP2D= 7253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.73D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -693.442002134085 -693.492875248838 -0.050873114753 -693.599186569900 -0.106311321062 -693.588499106674 0.010687463226 -693.609826549907 -0.021327443233 -693.612894695483 -0.003068145576 -693.612946840997 -0.000052145514 -693.612951274860 -0.000004433864 -693.613073840372 -0.000122565512 -693.613073917927 -0.000000077555 -693.613073922037 -0.000000004110 -693.613073950029 -0.000000027992 -693.613073952517 -0.000000002488 -693.613073953112 -0.000000000595 -693.613073953137 -0.000000000025 -693.613073953141 -0.000000000004 -693.613073953 16 6.909286612815e+02 -2.328761734258e+03 5.973151568430e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11811623. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11805009. 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= 4656 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= 3.95D-15 1.96D-09 XBig12= 1.54D+02 6.30D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.95D-15 1.96D-09 XBig12= 6.87D+01 1.84D+00. 48 vectors produced by pass 2 Test12= 3.95D-15 1.96D-09 XBig12= 9.80D-01 2.36D-01. 48 vectors produced by pass 3 Test12= 3.95D-15 1.96D-09 XBig12= 2.93D-04 3.42D-03. 23 vectors produced by pass 4 Test12= 3.95D-15 1.96D-09 XBig12= 3.11D-08 2.21D-05. 3 vectors produced by pass 5 Test12= 3.95D-15 1.96D-09 XBig12= 8.62D-13 1.41D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 218 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.041 4.299 63.077 -3.022 0.775 66.088 171.961 19.074 89.133 -5.047 7.949 111.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT267S Mon Nov 6 16:39:34 2017 -100.67548 -9.99787 -9.92700 -9.91933 -9.91503 -9.90619 -9.88456 -9.15410 -6.97955 -6.96651 -6.96642 -0.79025 -0.70080 -0.68684 -0.66585 -0.58918 -0.55514 -0.47822 -0.43754 -0.41242 -0.40263 -0.38308 -0.35528 -0.33389 -0.31903 -0.31512 -0.30324 -0.26171 -0.25260 -0.24501 -0.24035 -0.06814 -0.00535 0.03204 0.08336 0.09078 0.09997 0.12986 0.13112 0.14836 0.16013 0.16306 0.17202 0.18224 0.18486 0.19093 0.20122 0.21910 0.24692 0.25313 0.27542 0.29577 0.30235 0.31998 0.33222 0.35690 0.36576 0.40652 0.40978 0.44448 0.46127 0.50504 0.53545 0.56734 0.58702 0.64890 0.66265 0.74022 0.74935 0.83929 0.87126 0.91883 0.94571 0.95545 0.99167 1.01654 1.05471 1.08458 1.09212 1.12136 1.15105 1.16400 1.19979 1.30839 1.32101 5.92121 5.93960 5.95331 8.69929 22.35349 22.54213 22.59563 22.62421 22.64705 22.74944 217.57454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl C C C C C C H H H H H H H H H -0.090226 -0.169326 -0.337034 -0.652451 -0.679849 0.338448 -0.501751 0.202915 0.225907 0.215226 0.250482 0.235195 0.213098 0.235273 0.229421 0.284673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl C C C C C C -0.090226 -0.169326 0.091788 0.048451 -0.002057 0.338448 -0.217078 0.00000 4.81806087e-01 3.66728975e-01 7.84819170e-01 8.70406991e+01 4.29909131e+00 6.30774468e+01 -3.02194495e+00 7.75119086e-01 6.60883367e+01 -18.0376 -9.9821 0.0026 0.0030 0.0034 18.1629 102.6179 141.9538 162.5905 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 102.5824 141.9518 162.5836 200.8284 242.9961 246.1496 296.7210 332.7349 398.9949 410.3003 542.1210 562.8605 640.4565 661.3297 725.8054 798.1106 907.0741 998.1852 1031.6279 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