Gaussian 09 GINC-KIMIK2133 CBGUSER 000068025 EM64L-G09RevD.01 1-Jun-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 132.5003032 0 1 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,8.1/rA:15ClFO1NCCC3CHHHHHHH/rB:;;;s4;s1s5;s3s4;s2s7;s5;s5;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19660.inp" -scrdir="/scratch/" chk=000068025.chk nprocshared=8 mem=31GB #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 000068025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 19 16 14 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 5 6 6 7 8 8 6 8 7 5 7 11 6 9 10 12 13 8 14 15 1.7814 1.3599 1.228 1.445 1.3846 1.016 1.5205 1.0951 1.0951 1.0943 1.0938 1.5048 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 4 6 6 9 1 1 1 5 5 12 3 3 4 2 2 2 7 7 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 11 11 6 9 10 9 10 10 5 12 13 12 13 13 4 8 8 7 14 15 14 15 15 123.1815 117.6566 119.1591 111.0213 109.153 107.5264 109.8546 111.0236 108.1788 111.4308 107.3414 107.6346 111.2949 110.4874 108.5013 125.9284 122.0154 112.0561 111.2166 108.0399 108.0488 109.9527 109.8962 109.6389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 11 5 5 11 11 4 4 4 9 9 9 10 10 10 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 9 10 6 9 10 3 8 3 8 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 -90.0037 31.2374 148.3684 89.3834 -149.3755 -32.2445 -0.0068 -179.8932 -179.3852 0.7284 -60.3604 59.4191 -179.9695 178.8115 -61.409 59.2024 59.1986 178.9781 -60.4105 -0.2979 -119.9242 119.3027 179.5936 59.9672 -60.8058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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= 2211 NPrTT= 10919 LenC2= 2076 LenP2D= 7367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.48D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00298 0.00512 0.00950 0.02049 0.03373 0.04406 0.04755 0.05735 0.05946 0.06699 0.08592 0.09728 0.13762 0.14424 0.15132 0.15988 0.16184 0.16604 0.18935 0.22236 0.22556 0.22703 0.23422 0.25301 0.26681 0.30643 0.32430 0.34252 0.34313 0.34453 0.34732 0.34817 0.35207 0.37670 0.40627 0.45745 0.49808 0.90036 RFO step: Lambda=-2.11546594D-07. 1 2 0.00089318 0.00000062 0.00000296 0.00000292 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 3.59034 2.77166 2.39838 2.76859 2.59617 1.93600 2.88734 2.09201 2.09020 2.07720 2.07839 2.89158 2.08471 2.08516 2.13243 2.08392 2.06664 1.97000 1.86411 1.92402 1.90098 1.91530 1.88691 1.92131 1.83863 1.83555 1.96523 1.95139 1.94371 2.18454 2.08870 2.00994 1.94118 1.88029 1.87953 1.91907 1.91643 1.92679 -2.06004 0.02859 2.07453 1.06024 -3.13431 -1.08838 0.00079 -3.13664 -3.11969 0.02606 -1.11511 0.93076 3.13459 3.10083 -1.13648 1.06734 1.03835 3.08421 -0.99514 3.13665 1.05538 -1.06793 -0.00886 -2.09013 2.06975 -0.00018 0.00013 -0.00001 -0.00001 0.00000 0.00005 0.00005 0.00004 0.00000 0.00003 0.00003 0.00005 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00003 -0.00001 -0.00003 -0.00006 -0.00001 0.00004 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00005 0.00001 -0.00080 0.00040 -0.00004 -0.00006 -0.00011 0.00012 0.00015 0.00003 0.00004 0.00006 0.00006 0.00021 0.00003 -0.00006 0.00015 0.00004 -0.00026 0.00004 -0.00023 0.00008 0.00008 0.00006 -0.00005 0.00019 0.00027 0.00022 -0.00009 -0.00020 -0.00032 0.00014 -0.00027 0.00012 0.00008 -0.00047 -0.00004 0.00015 0.00004 0.00023 0.00007 0.00005 -0.00010 -0.00193 -0.00195 -0.00210 -0.00148 -0.00134 0.00050 0.00064 0.00031 0.00071 0.00004 0.00051 0.00091 0.00024 0.00048 0.00089 0.00022 -0.00038 0.00006 -0.00035 -0.00051 -0.00007 -0.00048 -0.00050 0.00012 0.00002 0.00004 0.00002 0.00001 0.00006 0.00004 -0.00002 0.00002 0.00004 -0.00005 0.00007 -0.00002 -0.00005 0.00002 0.00005 0.00003 0.00017 0.00004 -0.00018 -0.00009 0.00005 0.00020 0.00024 0.00027 -0.00018 -0.00027 -0.00019 0.00016 0.00005 -0.00020 -0.00041 0.00001 0.00021 -0.00014 0.00012 0.00022 -0.00041 -0.00050 -0.00033 0.00046 0.00037 0.00054 0.00051 -0.00001 -0.00035 -0.00087 0.00062 0.00095 0.00033 0.00052 0.00084 0.00022 0.00062 0.00095 0.00033 0.00100 0.00134 0.00108 0.00149 0.00183 0.00157 -0.00130 0.00053 -0.00002 -0.00002 -0.00009 0.00013 0.00021 0.00007 0.00002 0.00009 0.00010 0.00016 0.00010 -0.00008 0.00011 0.00007 -0.00020 0.00007 -0.00006 0.00011 -0.00010 -0.00003 0.00000 0.00039 0.00051 0.00049 -0.00027 -0.00047 -0.00051 0.00030 -0.00022 -0.00008 -0.00033 -0.00046 0.00017 0.00001 0.00016 0.00045 -0.00033 -0.00045 -0.00043 -0.00147 -0.00159 -0.00156 -0.00097 -0.00135 0.00015 -0.00023 0.00093 0.00166 0.00037 0.00103 0.00175 0.00046 0.00111 0.00183 0.00054 0.00062 0.00140 0.00073 0.00098 0.00176 0.00109 3.58903 2.77219 2.39835 2.76857 2.59608 1.93613 2.88755 2.09208 2.09022 2.07729 2.07849 2.89174 2.08481 2.08508 2.13254 2.08399 2.06644 1.97008 1.86405 1.92413 1.90088 1.91527 1.88691 1.92170 1.83915 1.83604 1.96496 1.95092 1.94320 2.18484 2.08848 2.00986 1.94086 1.87983 1.87970 1.91908 1.91659 1.92724 -2.06037 0.02814 2.07410 1.05878 -3.13590 -1.08994 -0.00018 -3.13799 -3.11954 0.02583 -1.11418 0.93242 3.13495 3.10186 -1.13473 1.06781 1.03945 3.08605 -0.99460 3.13727 1.05678 -1.06719 -0.00788 -2.08837 2.07084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000037 0.002845 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.227866e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 5 6 6 7 8 8 6 8 7 5 7 11 6 9 10 12 13 8 14 15 1.8999 1.4667 1.2692 1.4651 1.3738 1.0245 1.5279 1.107 1.1061 1.0992 1.0998 1.5302 1.1032 1.1034 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 5 7 4 4 4 6 6 9 1 1 1 5 5 12 3 3 4 2 2 2 7 7 14 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 7 11 11 6 9 10 9 10 10 5 12 13 12 13 13 4 8 8 7 14 15 14 15 15 122.1791 119.4 118.41 112.8727 106.8059 110.238 108.9182 109.7386 108.1119 110.083 105.346 105.1691 112.5996 111.8062 111.3665 125.1647 119.6738 115.1611 111.2216 107.7329 107.689 109.9547 109.8034 110.3967 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 7 7 7 11 11 11 5 5 11 11 4 4 4 9 9 9 10 10 10 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 6 9 10 6 9 10 3 8 3 8 1 12 13 1 12 13 1 12 13 2 14 15 2 14 -118.0313 1.6383 118.862 60.7474 -179.5829 -62.3593 0.0454 -179.7163 -178.7449 1.4934 -63.891 53.3287 179.5986 177.6646 -65.1158 61.1541 59.4928 176.7125 -57.0176 179.7169 60.4688 -61.1876 -0.5074 -119.7554 -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 0 132.5003032 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,8.1/rA:15ClFO1NCCC3CHHHHHHH/rB:;;;s4;s1s5;s3s4;s2s7;s5;s5;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 6.077989 0.000000 4.753280 2.657633 0.000000 3.096996 3.583588 2.328210 0.000000 2.732127 4.846629 2.903991 1.445017 0.000000 1.781375 5.535526 3.559649 2.444644 1.520498 0.000000 4.130320 2.365340 1.228017 1.384605 2.489022 3.303071 0.000000 4.936657 1.359891 2.394109 2.397151 3.780423 4.541434 1.504793 0.000000 3.700586 4.926925 2.611693 2.079848 1.095125 2.154597 2.632000 4.073782 0.000000 2.938368 5.583060 3.859711 2.059239 1.095119 2.169316 3.302752 4.411262 1.773951 0.000000 3.059485 3.835599 3.209606 1.016012 2.117382 2.976319 2.078528 2.496858 2.943154 2.314534 0.000000 2.352231 5.148624 3.134156 2.719386 2.172113 1.094339 3.126802 4.358322 2.517716 3.083601 3.394709 0.000000 2.355910 6.530290 4.346848 3.390864 2.161610 1.093817 4.253340 5.570889 2.491380 2.516549 3.925687 1.775865 0.000000 5.385800 1.991530 3.099097 2.670749 4.055300 5.059339 2.140868 1.093545 4.359268 4.448399 2.520147 5.078337 6.047238 0.000000 4.558775 1.991679 3.095231 2.676197 4.060419 4.535289 2.140194 1.093596 4.576725 4.670146 2.522223 4.329826 5.620219 1.787639 0.000000 3.6127147 0.7164036 0.6560938 -9.98462 -9.95892 -9.95848 -9.18281 -7.00818 -6.99484 -6.99437 -1.11431 -0.97990 -0.87628 -0.80485 -0.71345 -0.65999 -0.58810 -0.54917 -0.49998 -0.47112 -0.46495 -0.44287 -0.42670 -0.41687 -0.38345 -0.37105 -0.35558 -0.34698 -0.30682 -0.29364 -0.27149 -0.26490 -0.23593 -0.22046 -0.02992 -0.00119 0.03195 0.05739 0.09432 0.09658 0.11919 0.12552 0.14811 0.15731 0.16782 0.17806 0.18672 0.23467 0.24060 0.25250 0.25605 0.27278 0.29566 0.31570 0.34511 0.35164 0.37636 0.38809 0.42479 0.48669 0.53368 0.54493 0.55242 0.59027 0.62183 0.66200 0.69862 0.72158 0.74305 0.77790 0.80543 0.82614 0.85722 0.89014 0.92251 0.92657 0.96862 0.99709 1.03643 1.05915 1.08201 1.10887 1.11529 1.19445 1.25151 1.39191 1.65151 1.90159 5.88863 5.89419 5.90714 8.65121 22.36708 22.46974 22.54734 22.58919 31.45520 41.53429 52.96299 217.53096 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 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 -100.70217 -24.25991 -18.74991 -14.04104 -10.01240 -9.98462 -9.95892 -9.95848 -9.18281 -7.00818 -6.99484 -6.99437 -1.11431 -0.97990 -0.87628 -0.80485 -0.71345 -0.65999 -0.58810 -0.54917 -0.49998 -0.47112 -0.46495 -0.44287 -0.42670 -0.41687 -0.38345 -0.37105 -0.35558 -0.34698 -0.30682 -0.29364 -0.27149 -0.26490 -0.23593 -0.22046 -0.02992 -0.00119 0.03195 0.05739 0.09432 0.09658 0.11919 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-0.00683 -0.00111 -0.01450 0.02637 0.00228 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22407 0.97348 1.01255 1.07944 0.92185 1.80107 1.78496 1.80279 0.22770 0.22854 0.22757 0.89949 0.70008 0.92110 0.93339 0.56384 0.97532 1.13093 0.86140 1.02144 0.91579 1.18106 1.40500 1.35593 0.36330 0.48756 0.45556 1.13248 0.85921 0.97537 0.83958 1.27970 1.07782 1.03963 0.42439 0.26225 0.32248 1.15912 0.83123 0.82307 0.68032 0.98295 1.02179 1.12549 0.12201 0.22245 0.38232 1.17426 0.81431 0.73586 0.59017 0.82690 0.91454 0.92268 0.05755 0.19409 0.13110 1.17433 0.81416 0.73493 0.74377 0.94174 0.76028 0.94957 0.21911 0.06779 0.18422 1.17448 0.81422 0.79616 0.19533 0.87121 0.86627 0.78241 0.09777 0.08171 0.12703 1.17428 0.81413 0.75861 0.58383 0.75352 0.94860 0.92504 0.07092 0.13780 0.13663 0.51008 0.22620 0.51622 0.24017 0.49698 0.18879 0.51107 0.19230 0.51362 0.21405 0.51748 0.26794 0.51702 0.26410 2.6874 1.2725 -3.0965 4.2929 -63.5638 -54.1346 -51.5986 -9.5053 3.0266 -0.4950 -7.1315 2.2977 4.8338 -9.5053 3.0266 -0.4950 -55.5746 -19.5822 -6.7331 -22.8058 -23.0759 -13.1029 -23.1998 -6.1326 -6.4080 -3.0698 -1655.3391 -305.1006 -146.6132 -100.8791 -14.7019 -68.3819 -4.2949 -31.4943 -12.1605 -307.2624 -274.2297 -77.8694 -10.2172 -9.5055 -25.4189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.5003032 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,8.1/rA:15ClFO1NCCC3CHHHHHHH/rB:;;;s4;s1s5;s3s4;s2s7;s5;s5;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.850114 0.000000 5.329380 3.651500 0.000000 3.232243 2.648091 2.346616 0.000000 2.817417 4.099671 2.892132 1.465076 0.000000 1.899924 4.836552 3.976650 2.494217 1.527913 0.000000 4.525302 2.473325 1.269166 1.373834 2.485506 3.558094 0.000000 5.340028 1.466697 2.423842 2.452826 3.841437 4.776235 1.530159 0.000000 3.803001 4.646139 2.395480 2.076023 1.107043 2.157978 2.519123 4.036426 0.000000 2.983968 4.549998 3.637953 2.119198 1.106086 2.167826 3.201122 4.448422 1.791729 0.000000 2.929356 2.154178 3.236892 1.024488 2.160941 2.848452 2.067919 2.558178 3.007785 2.557268 0.000000 2.433792 4.801780 3.870596 2.750465 2.198543 1.099206 3.526907 4.643891 2.562186 3.102204 3.127904 0.000000 2.431649 5.901459 4.685456 3.449824 2.189207 1.099836 4.462314 5.780168 2.525154 2.511045 3.863793 1.816262 0.000000 5.830745 2.086590 2.755013 3.178877 4.487287 5.204863 2.170388 1.103184 4.585690 5.253866 3.313806 4.839768 6.218409 0.000000 6.205877 2.086199 2.757334 3.170189 4.477076 5.609854 2.168632 1.103419 4.565745 4.918934 3.314368 5.586430 6.555021 1.811914 0.000000 2.5610065 0.8280368 0.6514085 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= 99 99 99 99 99 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 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 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 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 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= 2211 NPrTT= 10919 LenC2= 2072 LenP2D= 7300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.89D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -845.812779227263 -845.704375877196 0.108403350067 -845.914281626591 -0.209905749396 -845.925693712846 -0.011412086254 -845.959817659254 -0.034123946408 -845.960770279545 -0.000952620291 -845.960841042614 -0.000070763068 -845.960849940035 -0.000008897421 -845.960966685134 -0.000116745098 -845.960966752390 -0.000000067257 -845.960966717120 0.000000035270 -845.960966829068 -0.000000111948 -845.960966842938 -0.000000013870 -845.960966843415 -0.000000000477 -845.960966843427 -0.000000000012 -845.960966843429 -0.000000000003 -845.960966843 16 8.435874171782e+02 -2.887997774680e+03 7.545738985433e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774723. IVT= 51220 IEndB= 51220 NGot= 4160749568 MDV= 4146898718 LenX= 4146898718 LenY= 4146887873 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05729701e+00 5.00625822e-01 -1.21824009e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 9 8 7 6 6 6 6 1 1 1 1 1 1 1 0.013817187 0.037875148 -0.002608873 -0.049028578 -0.015003497 0.027305449 0.000410894 -0.041209943 0.023302084 -0.011636623 0.000896254 -0.004482782 0.001791845 0.001294593 -0.000786468 -0.003627305 -0.035107641 0.006799168 0.011616269 0.024926315 -0.018328223 0.024232709 0.020785161 -0.021091551 -0.001700216 -0.006085385 0.002533288 0.006294312 -0.001423681 -0.004253113 0.000382769 0.004716743 -0.000827185 -0.003711000 -0.001245177 0.002238299 0.004552255 -0.003400598 0.000089548 0.000891101 0.003101766 -0.010930631 0.005714380 0.009879943 0.001040990 0.049028578 0.016125351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.985869257724 -845.985966412862 -0.000097155138 -845.985966034983 0.000000377879 -845.985966708350 -0.000000673367 -845.985950478764 0.000016229586 -845.985950475280 0.000000003484 -845.985950530476 -0.000000055197 -845.985950617688 -0.000000087212 -845.985950642495 -0.000000024806 -845.985950642971 -0.000000000476 -845.985950642982 -0.000000000011 -845.985950642989 -0.000000000007 -845.985950643 12 8.429360459528e+02 -2.870880399811e+03 7.464729016874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774723. IVT= 51220 IEndB= 51220 NGot= 4160749568 MDV= 4146898718 LenX= 4146898718 LenY= 4146887873 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= 5253 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 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 -100.699030 -24.271372 -18.750948 -14.044531 -10.019927 -9.995097 -9.973097 -9.961832 -9.177682 -7.003296 -6.990064 -6.989578 -1.089191 -0.963606 -0.866866 -0.780665 -0.706536 -0.668636 -0.590880 -0.548367 -0.495253 -0.459355 -0.454364 -0.436776 -0.419410 -0.406813 -0.382128 -0.366462 -0.349557 -0.340955 -0.325709 -0.306337 -0.269242 -0.264454 -0.235620 -0.223041 -0.042712 -0.038029 0.003992 0.076988 0.088108 0.090713 0.100157 0.126202 0.141870 0.158013 0.163425 0.169060 0.180135 0.219437 0.233219 0.248035 0.259636 0.271478 0.277662 0.294674 0.314376 0.341045 0.375660 0.384079 0.409879 0.468048 0.488997 0.544533 0.577068 0.589007 0.624536 0.643742 0.696218 0.714600 0.749859 0.768858 0.829708 0.836651 0.843546 0.882303 0.917864 0.943200 0.954371 0.987933 1.022469 1.066861 1.074052 1.110922 1.129792 1.163255 1.205026 1.358778 1.640137 1.841326 5.891408 5.900912 5.913499 8.630042 22.349323 22.460943 22.524953 22.579863 31.445523 41.528713 52.922144 217.500600 137.017158 37.169735 29.117984 22.045813 15.957980 15.958291 15.958069 15.958379 21.398302 20.479972 20.497065 20.497827 3.658204 2.474164 2.103938 2.395705 2.042204 1.934858 1.715299 1.605808 1.427358 1.536024 1.846195 1.628073 1.564816 1.429662 1.474702 2.349053 1.954234 1.850310 2.797694 2.511579 2.330269 2.315103 2.038590 2.427602 2.414938 2.133101 2.466620 1.757147 1.217389 1.293121 1.243757 1.383777 1.335301 1.376964 1.197493 1.376029 1.625076 1.912030 1.184998 1.194298 1.305450 1.713655 1.599813 1.689298 1.969288 1.947663 2.355935 2.575343 1.864524 2.146274 3.504667 2.410563 2.619645 2.498071 2.656536 2.230875 3.182149 3.136155 2.970954 2.815842 3.058752 3.028314 2.850770 3.122920 3.026401 3.122655 3.055332 3.259584 3.016251 2.731274 2.751620 2.690150 2.988094 2.633512 2.770881 3.590030 5.141394 6.127586 16.521431 16.539030 16.547754 34.750742 57.411758 57.407933 57.381062 57.380900 80.074553 105.846209 135.444415 561.686619 8.429360459528D+02 PT1019.600S Thu Jun 1 17:12:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl F O N C C C C H H H H H H H -0.021046 -0.177965 -0.212919 -0.350750 -0.361466 -0.589901 0.193423 -0.303351 0.263720 0.243610 0.314230 0.296629 0.272336 0.214571 0.218877 0.00000 -9.99510 -9.97310 -9.96183 -9.17768 -7.00330 -6.99006 -6.98958 -1.08919 -0.96361 -0.86687 -0.78067 -0.70654 -0.66864 -0.59088 -0.54837 -0.49525 -0.45936 -0.45436 -0.43678 -0.41941 -0.40681 -0.38213 -0.36646 -0.34956 -0.34095 -0.32571 -0.30634 -0.26924 -0.26445 -0.23562 -0.22304 -0.04271 -0.03803 0.00399 0.07699 0.08811 0.09071 0.10016 0.12620 0.14187 0.15801 0.16343 0.16906 0.18014 0.21944 0.23322 0.24804 0.25964 0.27148 0.27766 0.29467 0.31438 0.34104 0.37566 0.38408 0.40988 0.46805 0.48900 0.54453 0.57707 0.58901 0.62454 0.64374 0.69622 0.71460 0.74986 0.76886 0.82971 0.83665 0.84355 0.88230 0.91786 0.94320 0.95437 0.98793 1.02247 1.06686 1.07405 1.11092 1.12979 1.16326 1.20503 1.35878 1.64014 1.84133 5.89141 5.90091 5.91350 8.63004 22.34932 22.46094 22.52495 22.57986 31.44552 41.52871 52.92214 217.50060 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 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 -100.69903 -24.27137 -18.75095 -14.04453 -10.01993 -9.99510 -9.97310 -9.96183 -9.17768 -7.00330 -6.99006 -6.98958 -1.08919 -0.96361 -0.86687 -0.78067 -0.70654 -0.66864 -0.59088 -0.54837 -0.49525 -0.45936 -0.45436 -0.43678 -0.41941 -0.40681 -0.38213 -0.36646 -0.34956 -0.34095 -0.32571 -0.30634 -0.26924 -0.26445 -0.23562 -0.22304 -0.04271 -0.03803 0.00399 0.07699 0.08811 0.09071 0.10016 0.12620 0.14187 0.15801 0.16343 0.16906 0.18014 0.21944 0.23322 0.24804 0.25964 0.27148 0.27766 0.29467 0.31438 0.34104 0.37566 0.38408 0.40988 0.46805 0.48900 0.54453 0.57707 0.58901 0.62454 0.64374 0.69622 0.71460 0.74986 0.76886 0.82971 0.83665 0.84355 0.88230 0.91786 0.94320 0.95437 0.98793 1.02247 1.06686 1.07405 1.11092 1.12979 1.16326 1.20503 1.35878 1.64014 1.84133 5.89141 5.90091 5.91350 8.63004 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22404 0.97391 1.01262 1.08059 0.93079 1.80026 1.78544 1.80167 0.22801 0.22906 0.22795 0.88609 0.69892 0.90350 0.93937 0.63026 0.97262 1.13100 0.86140 1.02052 0.93188 1.36567 1.13668 1.40545 0.50327 0.38767 0.50314 1.13254 0.85919 0.97403 0.85991 1.28691 1.03803 1.04847 0.44754 0.23926 0.38312 1.15916 0.83122 0.82731 0.68621 0.95207 1.00920 1.15466 0.06928 0.18922 0.46304 1.17428 0.81433 0.73309 0.60414 0.82575 0.92232 0.90314 0.05066 0.19869 0.09341 1.17448 0.81412 0.73711 0.76199 0.92988 0.72715 0.92262 0.21428 0.10772 0.16511 1.17455 0.81426 0.79715 0.22612 0.87334 0.87073 0.74544 0.08208 0.05175 0.16739 1.17452 0.81406 0.76666 0.62432 0.91498 0.64898 0.98130 0.13789 0.04019 0.19173 0.50173 0.23493 0.50989 0.23898 0.48062 0.17104 0.50862 0.21255 0.50913 0.22079 0.50866 0.24880 0.50848 0.24816 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl F O N C C C C H H H H H H H -0.068910 -0.246668 -0.268994 -0.341366 -0.319811 -0.554467 0.197201 -0.294631 0.263346 0.251137 0.348343 0.278830 0.270077 0.242545 0.243367 0.00000 2.14532259e-01 -1.80525574e-01 -8.58661090e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5453 -0.4589 -0.2182 0.7453 -51.9902 -61.4779 -54.1151 -7.8981 -3.4776 -4.7249 3.8708 -5.6168 1.7460 -7.8981 -3.4776 -4.7249 -120.6127 -38.6243 -1.5128 -13.6465 -24.2566 -10.1994 -35.3789 -11.3151 4.3859 1.7132 -1417.7012 -436.6365 -247.5868 -87.4509 -201.5903 -16.8082 -60.1090 -183.5085 -63.6867 -317.5074 -277.8009 -112.4496 -38.3587 -63.3957 -20.0271 0 -845.9859506 5.216E-9 7.07E-5 2.8778588,-4.1759516,1.2980928,-5.8720588,-2.5855002,-3.5128705 C01 [X(C4H7Cl1F1N1O1)] 0.2145323 -0.1805256 -0.0858661 @ -0.000062877 -0.000176896 -0.000029995 0.000075395 0.000107616 0.000068191 -0.000018184 0.000020753 -0.000000303 0.000000248 -0.000028900 -0.000041933 -0.000036550 0.000025755 -0.000020316 0.000101012 0.000268863 0.000084968 0.000084117 -0.000035521 -0.000038507 -0.000142932 -0.000089849 -0.000120203 -0.000016041 -0.000037988 0.000007666 0.000009800 -0.000001368 0.000002743 -0.000000035 0.000049386 0.000027416 -0.000011869 -0.000068291 0.000003331 -0.000001879 -0.000057639 -0.000017000 0.000007704 0.000015804 0.000067851 0.000012091 0.000008276 0.000006089 132.5003032 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,8.1/rA:15ClFO1NCCC3CHHHHHHH/rB:;;;s4;s1s5;s3s4;s2s7;s5;s5;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000068025 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H7ClFNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.5003032 0 1 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,8.1/rA:15ClFO1NCCC3CHHHHHHH/rB:;;;s4;s1s5;s3s4;s2s7;s5;s5;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21671.inp" -scrdir="/scratch/" chk=000068025-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 000068025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 19 16 14 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 0 0 0 0 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 (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| 0.000245 0.000060 0.014430 0.006655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.201010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 435.4854907729 102 232 102 36 36 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 0 132.5003032 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,8.1/rA:15ClFO1NCCC3CHHHHHHH/rB:;;;s4;s1s5;s3s4;s2s7;s5;s5;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 4.850115 0.000000 5.329380 3.651501 0.000000 3.232243 2.648091 2.346616 0.000000 2.817417 4.099672 2.892132 1.465076 0.000000 1.899924 4.836552 3.976650 2.494217 1.527913 0.000000 4.525302 2.473325 1.269166 1.373833 2.485506 3.558093 0.000000 5.340028 1.466697 2.423843 2.452826 3.841437 4.776236 1.530160 0.000000 3.803001 4.646139 2.395480 2.076024 1.107044 2.157978 2.519123 4.036427 0.000000 2.983969 4.549998 3.637952 2.119198 1.106086 2.167826 3.201122 4.448423 1.791729 0.000000 2.929356 2.154179 3.236892 1.024488 2.160941 2.848452 2.067919 2.558178 3.007786 2.557268 0.000000 2.433792 4.801780 3.870596 2.750465 2.198543 1.099206 3.526906 4.643892 2.562186 3.102204 3.127903 0.000000 2.431649 5.901460 4.685455 3.449824 2.189206 1.099836 4.462314 5.780169 2.525153 2.511045 3.863792 1.816262 0.000000 5.830745 2.086590 2.755013 3.178876 4.487288 5.204864 2.170389 1.103183 4.585691 5.253866 3.313806 4.839768 6.218409 0.000000 6.205877 2.086199 2.757334 3.170189 4.477076 5.609854 2.168632 1.103419 4.565746 4.918934 3.314368 5.586430 6.555021 1.811913 0.000000 C4H7ClFNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.5003032 AuxInfo=1/0/N:6,5,8,7,1,2,4,3/CRV:4.3,8.1/rA:15ClFO1NCCC3CHHHHHHH/rB:;;;s4;s1s5;s3s4;s2s7;s5;s5;s4;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;; 2.5610062 0.8280368 0.6514084 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= 2211 NPrTT= 10919 LenC2= 2072 LenP2D= 7300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.89D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -845.844900838274 -845.682825583883 0.162075254391 -845.929475546307 -0.246649962423 -845.944254816755 -0.014779270448 -845.982782411696 -0.038527594941 -845.985728724105 -0.002946312410 -845.985966322191 -0.000237598085 -845.985985784429 -0.000019462238 -845.985942538322 0.000043246107 -845.985941934761 0.000000603560 -845.985942764056 -0.000000829295 -845.985942781141 -0.000000017084 -845.985942817044 -0.000000035904 -845.985942817916 -0.000000000872 -845.985942817943 -0.000000000027 -845.985942817937 0.000000000006 -845.985942818 16 8.429361123615e+02 -2.870880609209e+03 7.464730632566e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14774687. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14762786. 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= 5253 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= 4.95D-15 2.08D-09 XBig12= 8.16D+01 5.53D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.95D-15 2.08D-09 XBig12= 1.77D+01 1.24D+00. 45 vectors produced by pass 2 Test12= 4.95D-15 2.08D-09 XBig12= 4.80D-02 3.91D-02. 45 vectors produced by pass 3 Test12= 4.95D-15 2.08D-09 XBig12= 4.27D-05 1.69D-03. 31 vectors produced by pass 4 Test12= 4.95D-15 2.08D-09 XBig12= 6.71D-09 9.90D-06. 3 vectors produced by pass 5 Test12= 4.95D-15 2.08D-09 XBig12= 7.97D-13 1.45D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 214 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.238 -7.551 66.998 4.563 -2.546 42.018 109.991 -31.253 131.800 13.045 -12.055 63.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT254.300S Thu Jun 1 17:13:14 2017 -100.69903 -24.27137 -18.75094 -14.04452 -10.01992 -9.99509 -9.97310 -9.96183 -9.17768 -7.00330 -6.99006 -6.98958 -1.08919 -0.96360 -0.86686 -0.78067 -0.70653 -0.66863 -0.59088 -0.54836 -0.49525 -0.45935 -0.45436 -0.43678 -0.41941 -0.40681 -0.38213 -0.36646 -0.34955 -0.34095 -0.32571 -0.30633 -0.26925 -0.26445 -0.23561 -0.22304 -0.04271 -0.03802 0.00400 0.07699 0.08811 0.09071 0.10016 0.12621 0.14187 0.15802 0.16344 0.16907 0.18014 0.21946 0.23324 0.24808 0.25965 0.27151 0.27769 0.29469 0.31438 0.34106 0.37567 0.38410 0.40988 0.46811 0.48901 0.54454 0.57706 0.58901 0.62453 0.64374 0.69619 0.71461 0.74986 0.76886 0.82970 0.83664 0.84354 0.88230 0.91787 0.94321 0.95439 0.98794 1.02246 1.06687 1.07406 1.11092 1.12979 1.16328 1.20504 1.35881 1.64017 1.84133 5.89137 5.90092 5.91348 8.63004 22.34933 22.46093 22.52496 22.57985 31.44553 41.52871 52.92215 217.50060 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl F O N C C C C H H H H H H H -0.068911 -0.246695 -0.269058 -0.341474 -0.319843 -0.554460 0.197364 -0.294504 0.263334 0.251140 0.348345 0.278832 0.270086 0.242504 0.243339 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl F O N C C C C -0.068911 -0.246695 -0.269058 0.006872 0.194630 -0.005541 0.197364 0.191339 0.00000 1.76966304e-01 2.21056914e-01 7.62813171e-02 7.52382567e+01 -7.55076911e+00 6.69977013e+01 4.56272692e+00 -2.54637543e+00 4.20177664e+01 -13.2355 -8.7169 -6.2920 -0.0024 -0.0020 0.0017 29.2239 63.3756 98.6584 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 28.8743 63.3748 98.6307 128.7816 184.2686 243.0614 327.2819 438.8393 469.2448 569.9644 584.5742 626.6470 708.0394 800.7823 920.3800 938.7234 987.6955 1000.5345 1033.8961 1122.3327 1166.8485 1175.4268 1224.4651 1257.6947 1301.6012 1335.6113 1366.6658 1437.3936 1441.3519 1451.2624 1509.0531 1624.3442 2998.2373 3036.7242 3055.1869 3068.7611 3111.4969 3155.3765 3523.5923 5.5546 11.7132 3.6885 2.4589 8.9745 5.0540 2.5220 3.8830 5.1112 3.5475 4.3940 4.3364 1.1163 2.1363 3.0593 4.1995 2.4494 1.8903 1.6980 3.8097 1.2225 1.1303 1.3343 1.6466 1.1862 1.2815 1.3534 1.0772 1.1033 1.0841 2.1392 8.6370 1.0591 1.0561 1.0950 1.0647 1.1096 1.1119 1.0773 0.0027 0.0277 0.0211 0.0240 0.1795 0.1759 0.1592 0.4406 0.6631 0.6790 0.8847 1.0033 0.3297 0.8071 1.5269 2.1803 1.4079 1.1149 1.0694 2.8274 0.9807 0.9201 1.1787 1.5346 1.1840 1.3469 1.4893 1.3113 1.3504 1.3452 2.8701 13.4266 5.6096 5.7381 6.0218 5.9076 6.3296 6.5225 7.8806 3.2178 2.0612 9.2919 17.7340 4.9676 16.7927 22.1027 3.4808 0.9897 10.3131 20.2362 13.5916 134.7681 21.1401 29.2353 27.5725 29.0040 1.3238 5.0434 9.1947 4.1724 0.8990 9.9876 57.3962 28.5639 14.9048 3.1534 19.1181 8.6879 30.2909 209.2991 231.7272 30.4276 14.6347 3.9599 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