Gaussian 09 GINC-KIMIK2028 CBGUSER 000185860 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.476516 0 1 AuxInfo=1/0/N:8,10,9,1,2,6,3,4,5,7/E:(7,8,9)/rA:12ClFFFFFOCCCHH/rB:;;;;;;s2s7;s3s4s5s8;s1s6s7;s8;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31185.inp" -scrdir="/scratch/" chk=000185860.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 000185860 1 2 3 4 5 6 7 8 9 10 11 12 35 19 19 19 19 19 16 12 12 12 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 1 1 1 1 1 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 7 7 8 8 10 10 8 9 9 9 10 8 10 9 11 12 1.7721 1.3569 1.3398 1.339 1.3331 1.3545 1.4179 1.4235 1.5563 1.1126 1.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 2 7 7 9 3 3 3 4 4 5 1 1 1 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 7 9 11 9 11 11 4 5 8 5 8 8 6 7 12 7 12 12 118.158 104.6651 110.1493 109.3057 103.033 114.8379 114.3023 104.6132 105.4222 113.4494 105.3166 112.3995 114.7365 110.1827 103.8206 112.4556 104.4677 110.5051 114.9402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 2 2 2 7 7 7 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 9 9 9 9 9 9 9 9 9 2 9 11 1 6 12 3 4 5 3 4 5 3 4 5 77.8269 -166.9554 -42.0213 -168.885 75.6214 -45.6407 -53.1444 -171.5836 68.1206 -164.3513 77.2094 -43.0864 70.3663 -48.0729 -168.3687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 55 100 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 12 12 12 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= 2346 NPrTT= 12150 LenC2= 2124 LenP2D= 7470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.77D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00347 0.01200 0.05557 0.07944 0.08510 0.08810 0.09795 0.12080 0.14729 0.16304 0.18668 0.21610 0.23159 0.24014 0.24350 0.25077 0.25445 0.27117 0.27537 0.32294 0.32535 0.32972 0.35447 0.43224 0.46190 0.52261 0.53993 0.57344 0.58443 RFO step: Lambda=-1.05358669D-07. 1 2 3 0.00092464 0.00000108 0.00000000 0.00000050 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.45239 2.73897 2.66055 2.65699 2.63751 2.72134 2.69855 2.70826 2.91786 2.08676 2.07914 2.01012 1.92523 1.89115 1.87035 1.86604 1.97272 1.93744 1.87757 1.88794 1.90905 1.89206 1.92272 1.97186 1.91759 1.86522 1.91818 1.90870 1.88051 1.97362 1.23625 -2.99420 -0.85722 3.06271 0.98783 -1.10760 -1.03412 -3.09443 1.06983 -3.10911 1.11375 -1.00517 1.01518 -1.04514 3.11913 0.00009 -0.00004 0.00006 0.00012 0.00008 -0.00008 0.00007 0.00003 -0.00005 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00058 -0.00030 0.00015 0.00030 0.00036 -0.00028 0.00017 0.00026 -0.00017 0.00004 -0.00002 -0.00010 -0.00006 0.00017 0.00008 -0.00003 0.00006 -0.00021 -0.00007 -0.00008 0.00015 -0.00005 -0.00009 0.00012 0.00000 -0.00011 -0.00026 0.00019 0.00013 0.00004 0.00087 0.00101 0.00077 -0.00164 -0.00169 -0.00201 -0.00046 -0.00041 -0.00038 -0.00046 -0.00041 -0.00037 -0.00038 -0.00034 -0.00030 0.00006 0.00001 -0.00001 0.00004 -0.00005 -0.00012 0.00009 -0.00008 -0.00005 -0.00005 0.00000 0.00001 -0.00008 -0.00003 0.00003 0.00003 -0.00009 0.00014 0.00008 -0.00002 -0.00012 -0.00005 0.00011 0.00001 -0.00003 -0.00006 -0.00011 0.00003 0.00013 0.00004 0.00061 0.00055 0.00069 -0.00016 -0.00010 -0.00031 0.00043 0.00034 0.00032 0.00052 0.00044 0.00042 0.00052 0.00043 0.00041 0.00064 -0.00029 0.00014 0.00034 0.00031 -0.00040 0.00027 0.00018 -0.00022 0.00000 -0.00002 -0.00009 -0.00015 0.00014 0.00010 0.00001 -0.00002 -0.00008 0.00001 -0.00010 0.00003 -0.00010 0.00002 0.00013 -0.00003 -0.00017 -0.00037 0.00022 0.00026 0.00008 0.00148 0.00157 0.00146 -0.00180 -0.00179 -0.00232 -0.00003 -0.00007 -0.00005 0.00007 0.00002 0.00004 0.00014 0.00009 0.00011 3.45303 2.73869 2.66069 2.65733 2.63781 2.72094 2.69882 2.70844 2.91764 2.08676 2.07912 2.01003 1.92509 1.89129 1.87045 1.86604 1.97270 1.93736 1.87758 1.88784 1.90908 1.89196 1.92274 1.97199 1.91756 1.86505 1.91781 1.90892 1.88077 1.97370 1.23772 -2.99263 -0.85576 3.06091 0.98604 -1.10992 -1.03415 -3.09451 1.06977 -3.10905 1.11378 -1.00513 1.01532 -1.04504 3.11924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000035 0.002629 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.426364e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 6 7 7 8 8 10 10 8 9 9 9 10 8 10 9 11 12 1.8269 1.4494 1.4079 1.406 1.3957 1.4401 1.428 1.4331 1.5441 1.1043 1.1002 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 8 2 2 2 7 7 9 3 3 3 4 4 5 1 1 1 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 7 9 11 9 11 11 4 5 8 5 8 8 6 7 12 7 12 12 115.1715 110.3077 108.3549 107.163 106.9161 113.0285 111.0069 107.5771 108.171 109.3805 108.407 110.1637 112.9791 109.8699 106.8693 109.9037 109.3604 107.7453 113.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 10 10 10 8 8 8 2 2 2 7 7 7 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 10 10 10 9 9 9 9 9 9 9 9 2 9 11 1 6 12 3 4 5 3 4 5 3 4 70.8317 -171.5548 -49.1151 175.4804 56.5983 -63.4608 -59.2505 -177.2981 61.2967 -178.1391 63.8134 -57.5919 58.1655 -59.882 -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 0 182.476516 AuxInfo=1/0/N:8,10,9,1,2,6,3,4,5,7/E:(7,8,9)/rA:12ClFFFFFOCCCHH/rB:;;;;;;s2s7;s3s4s5s8;s1s6s7;s8;s10;/rC:;;;;;;;;;;;; 0.000000 4.266289 0.000000 6.022209 2.791591 0.000000 5.136414 3.563215 2.119755 0.000000 4.677429 2.933182 2.126542 2.124412 0.000000 2.575132 3.726058 5.155097 4.093449 4.659125 0.000000 2.524279 2.196809 3.534657 2.894531 2.618230 2.196482 0.000000 3.882767 1.356907 2.424213 2.409011 2.436295 2.894601 1.417947 0.000000 4.778430 2.391277 1.339823 1.339023 1.333082 4.043732 2.329810 1.556319 0.000000 1.772102 2.919620 4.808388 4.119174 4.032683 1.354501 1.423523 2.437632 3.679497 0.000000 4.364230 2.019267 2.861949 2.693744 3.393345 2.678129 2.138679 1.112642 2.255085 2.692671 0.000000 2.423475 2.724368 5.102939 4.817537 4.596626 2.029387 2.142260 2.715220 4.168946 1.109469 2.857121 0.000000 2.0655595 0.5755223 0.5670357 -24.32122 -18.84527 -10.18019 -10.11934 -10.10054 -9.21736 -7.04361 -7.02885 -7.02851 -1.26932 -1.19555 -1.18447 -1.16201 -1.16078 -1.03321 -0.83660 -0.75018 -0.65445 -0.62714 -0.58079 -0.57710 -0.56494 -0.54619 -0.53024 -0.51919 -0.48229 -0.43216 -0.42643 -0.42376 -0.41207 -0.38917 -0.38486 -0.37958 -0.37277 -0.36559 -0.35677 -0.33243 -0.32097 -0.30390 -0.30000 -0.04088 -0.00849 0.00626 0.03940 0.06131 0.09180 0.10353 0.11014 0.12685 0.14144 0.20179 0.23455 0.24868 0.26115 0.26782 0.28664 0.30514 0.32256 0.34964 0.38017 0.45869 0.57313 0.60918 0.64178 0.65983 0.66965 0.70555 0.72936 0.73557 0.76331 0.77482 0.80205 0.82660 0.85276 0.87160 0.88909 0.93122 0.94521 0.96462 1.01832 1.02543 1.04571 1.07264 1.09988 1.14157 1.15958 1.17166 1.60802 1.81743 1.84827 1.86973 1.92483 2.10936 5.85055 5.85602 5.87409 8.66487 22.21500 22.30733 22.39062 41.45072 52.90073 52.91095 52.92225 52.93738 53.01872 217.55414 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 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 -100.73682 -24.32877 -24.32710 -24.32596 -24.32247 -24.32122 -18.84527 -10.18019 -10.11934 -10.10054 -9.21736 -7.04361 -7.02885 -7.02851 -1.26932 -1.19555 -1.18447 -1.16201 -1.16078 -1.03321 -0.83660 -0.75018 -0.65445 -0.62714 -0.58079 -0.57710 -0.56494 -0.54619 -0.53024 -0.51919 -0.48229 -0.43216 -0.42643 -0.42376 -0.41207 -0.38917 -0.38486 -0.37958 -0.37277 -0.36559 -0.35677 -0.33243 -0.32097 -0.30390 -0.30000 -0.04088 -0.00849 0.00626 0.03940 0.06131 0.09180 0.10353 0.11014 0.12685 0.14144 0.20179 0.23455 0.24868 0.26115 0.26782 0.28664 0.30514 0.32256 0.34964 0.38017 0.45869 0.57313 0.60918 0.64178 0.65983 0.66965 0.70555 0.72936 0.73557 0.76331 0.77482 0.80205 0.82660 0.85276 0.87160 0.88909 0.93122 0.94521 0.96462 1.01832 1.02543 1.04571 1.07264 1.09988 1.14157 1.15958 1.17166 1.60802 1.81743 1.84827 1.86973 1.92483 2.10936 5.85055 5.85602 5.87409 8.66487 22.21500 22.30733 22.39062 41.45072 52.90073 52.91095 52.92225 52.93738 53.01872 217.55414 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00149 0.00002 -0.00006 0.00003 0.00139 -0.00100 -0.00002 -0.00003 0.00227 0.02843 0.01354 -0.01272 -0.00618 -0.00099 0.00496 -0.00060 -0.00024 -0.00262 0.00412 0.01183 0.00102 0.00048 0.00001 -0.00178 -0.00091 0.00051 -0.00079 0.00202 -0.00020 -0.00094 -0.00010 -0.00011 0.00027 0.00024 -0.00968 -0.00344 -0.00299 -0.00051 0.00167 0.00141 -0.00178 -0.00054 -0.00072 0.00050 0.00042 0.00272 -0.00456 -0.00357 -0.00232 0.00097 -0.00435 0.00484 0.00934 -0.00195 -0.00703 0.01157 0.00284 -0.00296 0.00347 -0.00595 -0.00234 0.00837 0.01097 -0.00282 0.00208 0.00625 0.00593 -0.00160 0.00523 0.00167 -0.01095 -0.00686 0.00175 0.00281 -0.01259 -0.00107 0.00060 0.00864 -0.00555 0.00291 0.00412 -0.00145 0.00000 -0.00099 0.00005 -0.00058 0.00109 0.00008 0.00097 -0.00381 0.11081 -0.00043 -0.00023 0.00018 0.00009 -0.00009 -0.00004 0.00008 0.00008 0.00014 -1.51559 0.67118 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.32926 -0.00423 0.00006 -0.00017 0.00009 0.00414 -0.00298 -0.00005 -0.00009 0.00679 0.08536 0.04072 -0.03838 -0.01864 -0.00300 0.01497 -0.00183 -0.00076 -0.00789 0.01249 0.03581 0.00311 0.00148 0.00004 -0.00541 -0.00276 0.00154 -0.00243 0.00613 -0.00062 -0.00285 -0.00027 -0.00034 0.00083 0.00071 -0.02972 -0.01060 -0.00899 -0.00143 0.00500 0.00421 -0.00523 -0.00166 -0.00202 0.00157 0.00121 0.00826 -0.01399 -0.01077 -0.00696 0.00291 -0.01309 0.01448 0.02773 -0.00588 -0.02054 0.03364 0.00851 -0.00844 0.00992 -0.01705 -0.00665 0.02379 0.03122 -0.00795 0.00591 0.01769 0.01683 -0.00445 0.01503 0.00476 -0.03138 -0.01953 0.00501 0.00822 -0.03634 -0.00300 0.00165 0.02470 -0.01587 0.00825 0.01182 -0.00414 -0.00034 -0.00340 -0.00007 -0.00194 0.00339 0.00028 0.00364 -0.01448 0.45605 -0.00148 -0.00072 0.00058 0.00020 -0.00012 -0.00006 0.00013 0.00012 0.00020 1.83826 0.01160 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00007 -0.00007 -0.00002 0.53703 0.00725 -0.00009 0.00030 -0.00018 -0.00875 0.00632 0.00015 0.00017 -0.01475 -0.18973 -0.09118 0.08694 0.04217 0.00682 -0.03411 0.00423 0.00190 0.01780 -0.02887 -0.08258 -0.00748 -0.00357 -0.00016 0.01268 0.00642 -0.00361 0.00587 -0.01414 0.00145 0.00659 0.00021 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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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|12 H 1S|2S 0.74386 1.22399 0.97452 1.01087 1.10049 0.89789 1.79732 1.79136 1.79916 0.22726 0.22785 0.22712 0.85940 0.78316 0.88254 0.82177 0.68692 0.86901 1.13096 0.86132 1.02545 0.91039 1.40723 1.31950 1.21369 0.49976 0.41621 0.36035 1.13097 0.86126 1.03111 0.89186 1.17162 1.35842 1.41415 0.32858 0.44590 0.49232 1.13096 0.86126 1.03114 0.89132 1.41536 1.32603 1.20336 0.48869 0.43155 0.34376 1.13097 0.86125 1.03248 0.89150 1.41728 1.26014 1.26582 0.48337 0.38363 0.38010 1.13098 0.86130 1.02724 0.90298 1.40401 1.41859 1.11309 0.49327 0.47590 0.29797 1.13235 0.85931 0.95046 0.86492 0.95454 1.17718 1.31965 0.10701 0.37210 0.47686 1.17452 0.81410 0.79151 0.48235 0.83126 0.81474 0.84691 0.04936 0.09910 0.09664 1.17464 0.81391 0.83548 0.18831 0.85341 0.79618 0.72899 0.08632 0.08432 0.07607 1.17461 0.81408 0.79423 0.56743 0.76849 0.96703 0.72951 0.06969 0.15278 0.08079 0.50504 0.24572 0.50515 0.22211 -1.4829 -2.7449 0.5848 3.1742 -64.4175 -61.1001 -63.8945 2.7601 2.5947 -1.7203 -1.2802 2.0373 -0.7571 2.7601 2.5947 -1.7203 59.3238 -26.9725 22.1513 16.3290 -13.6986 0.1652 24.5062 -10.0648 10.1136 -2.6103 -1583.2564 -299.6194 -261.1605 86.1289 -64.6949 72.2755 7.4982 -76.6363 11.3693 -296.1074 -311.0774 -93.0661 5.3235 -19.2159 19.7395 0 0 0 0 0 0 0 0 0 0 0 0 182.476516 AuxInfo=1/0/N:8,10,9,1,2,6,3,4,5,7/E:(7,8,9)/rA:12ClFFFFFOCCCHH/rB:;;;;;;s2s7;s3s4s5s8;s1s6s7;s8;s10;/rC:;;;;;;;;;;;; 0.000000 4.608056 0.000000 6.246001 2.806697 0.000000 5.050454 3.665744 2.270387 0.000000 5.148265 2.885225 2.270636 2.272485 0.000000 2.683259 3.561175 5.037193 4.284676 5.003786 0.000000 2.628908 2.361497 3.625858 2.826899 2.812158 2.344373 0.000000 3.979989 1.449403 2.410208 2.420272 2.452510 2.814758 1.428013 0.000000 4.964067 2.427839 1.407902 1.406016 1.395708 4.147643 2.388831 1.544067 0.000000 1.826925 2.971017 4.813139 4.097630 4.206731 1.440072 1.433149 2.415379 3.720173 0.000000 4.334544 2.065134 2.678903 2.705155 3.396565 2.454936 2.119521 1.104268 2.196820 2.662377 0.000000 2.432441 2.748824 5.122713 4.846699 4.569841 2.061587 2.121483 2.763292 4.187402 1.100233 3.051409 0.000000 1.9452887 0.5524883 0.5232640 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2346 NPrTT= 12150 LenC2= 2105 LenP2D= 7380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.99D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1149.07077664574 -1149.07412347361 -0.003346827873 -1149.21592491173 -0.141801438121 -1149.21644648627 -0.000521574535 -1149.21731600877 -0.000869522496 -1149.21739117616 -0.000075167395 -1149.21740093886 -0.000009762703 -1149.21743021213 -0.000029273264 -1149.21743016517 0.000000046955 -1149.21743036534 -0.000000200164 -1149.21743038682 -0.000000021483 -1149.21743039101 -0.000000004195 -1149.21743039119 -0.000000000178 -1149.21743039121 -0.000000000015 -1149.21743039121 -0.000000000007 -1149.21743039 15 1.146281108474e+03 -4.137530432334e+03 1.137359090509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.83407193e-01 -1.07992867e+00 2.30082069e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 9 9 9 9 9 8 6 6 6 1 1 -0.021390182 0.014931329 -0.015741784 0.016216393 -0.049060456 -0.044111929 0.047647710 -0.050730151 -0.005287129 -0.013555156 0.027804493 0.063394546 -0.010532528 0.036082376 -0.054855528 -0.022662982 -0.010372403 0.058497913 0.004386872 0.016088576 -0.003349141 -0.006825224 0.028964143 0.024719617 -0.020824737 -0.016951435 0.003817727 0.022726570 -0.007245198 -0.026931463 0.003996592 0.005874460 0.000140438 0.000816672 0.004614266 -0.000293267 0.063394546 0.027761417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.25020027574 -1149.25022368478 -0.000023409037 -1149.25022346094 0.000000223833 -1149.25022405681 -0.000000595863 -1149.25022407823 -0.000000021427 -1149.25022408692 -0.000000008685 -1149.25022408704 -0.000000000117 -1149.25022408704 -0.000000000009 -1149.25022408704 0.000000000000 -1149.25022409 9 1.145218352293e+03 -4.094162222666e+03 1.116377849458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -100.744515 -24.337423 -24.337417 -24.337210 -24.320732 -24.315198 -18.869246 -10.190555 -10.125614 -10.104490 -9.223511 -7.050126 -7.035176 -7.034756 -1.227809 -1.157092 -1.150016 -1.148619 -1.141550 -1.044024 -0.829998 -0.759485 -0.660758 -0.624237 -0.574328 -0.561750 -0.554669 -0.535806 -0.522991 -0.498166 -0.472369 -0.423786 -0.420362 -0.413136 -0.402081 -0.393509 -0.390539 -0.375918 -0.375254 -0.370195 -0.362009 -0.342648 -0.328855 -0.309683 -0.307507 -0.068254 -0.049252 -0.019227 -0.000463 0.018373 0.054861 0.059646 0.091003 0.097432 0.118810 0.154191 0.225162 0.233338 0.251344 0.268629 0.283675 0.298361 0.322718 0.350891 0.363499 0.461385 0.580910 0.588294 0.638407 0.650582 0.679970 0.698195 0.730508 0.737594 0.752267 0.763716 0.793050 0.826524 0.848996 0.902069 0.923969 0.934960 0.943963 0.969343 0.998693 1.020584 1.026982 1.058534 1.068680 1.100622 1.127799 1.138601 1.583409 1.793754 1.822912 1.837989 1.889933 2.119926 5.843244 5.849663 5.867105 8.646666 22.204659 22.320728 22.392370 41.436591 52.872870 52.888135 52.899278 52.918913 53.011213 217.530307 137.016858 37.166206 37.166909 37.166712 37.168314 37.168241 29.115188 15.964840 15.962657 15.960283 21.397848 20.477757 20.497864 20.498282 3.270601 3.406028 3.840502 3.834054 3.684570 2.915296 2.681272 2.417338 2.758004 2.488039 1.954496 2.167949 2.541585 2.540514 2.449102 2.443922 2.355914 2.981770 3.132925 3.035097 3.101350 3.281163 3.361821 3.116225 3.478680 3.159787 3.078210 2.809024 2.636698 2.537297 2.421984 3.007963 3.146951 3.068349 3.171020 4.310064 2.754366 2.952820 2.893241 1.806580 2.389711 2.740241 1.666818 1.657586 1.817541 1.943329 2.046161 1.763104 1.680385 1.965764 1.802211 2.508454 3.034223 3.129930 3.044696 3.205330 2.760981 3.049953 3.255225 3.273911 3.050165 3.301730 3.084362 3.137646 3.154879 3.221772 3.374324 3.319876 3.256258 3.276278 3.096990 3.412546 3.311429 3.331621 3.329323 3.382647 3.365063 3.482277 5.490673 6.202072 6.233394 6.296521 6.196324 6.485148 16.514742 16.518325 16.567145 34.793131 57.399617 57.388121 57.381963 105.849901 135.445610 135.439348 135.439858 135.438946 135.433991 561.769460 1.145218352293D+03 PT365.300S 2017-10-10T06:50:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F F F F F O C C C H H 0.075517 -0.144856 -0.126191 -0.123442 -0.106546 -0.125334 -0.214376 -0.000492 0.362365 -0.118627 0.249238 0.272743 0.00000 -24.31520 -18.86925 -10.19056 -10.12561 -10.10449 -9.22351 -7.05013 -7.03518 -7.03476 -1.22781 -1.15709 -1.15002 -1.14862 -1.14155 -1.04402 -0.83000 -0.75949 -0.66076 -0.62424 -0.57433 -0.56175 -0.55467 -0.53581 -0.52299 -0.49817 -0.47237 -0.42379 -0.42036 -0.41314 -0.40208 -0.39351 -0.39054 -0.37592 -0.37525 -0.37020 -0.36201 -0.34265 -0.32886 -0.30968 -0.30751 -0.06825 -0.04925 -0.01923 -0.00046 0.01837 0.05486 0.05965 0.09100 0.09743 0.11881 0.15419 0.22516 0.23334 0.25134 0.26863 0.28368 0.29836 0.32272 0.35089 0.36350 0.46138 0.58091 0.58829 0.63841 0.65058 0.67997 0.69819 0.73051 0.73759 0.75227 0.76372 0.79305 0.82652 0.84900 0.90207 0.92397 0.93496 0.94396 0.96934 0.99869 1.02058 1.02698 1.05853 1.06868 1.10062 1.12780 1.13860 1.58341 1.79375 1.82291 1.83799 1.88993 2.11993 5.84324 5.84966 5.86711 8.64667 22.20466 22.32073 22.39237 41.43659 52.87287 52.88813 52.89928 52.91891 53.01121 217.53031 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 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 -100.74451 -24.33742 -24.33742 -24.33721 -24.32073 -24.31520 -18.86925 -10.19056 -10.12561 -10.10449 -9.22351 -7.05013 -7.03518 -7.03476 -1.22781 -1.15709 -1.15002 -1.14862 -1.14155 -1.04402 -0.83000 -0.75949 -0.66076 -0.62424 -0.57433 -0.56175 -0.55467 -0.53581 -0.52299 -0.49817 -0.47237 -0.42379 -0.42036 -0.41314 -0.40208 -0.39351 -0.39054 -0.37592 -0.37525 -0.37020 -0.36201 -0.34265 -0.32886 -0.30968 -0.30751 -0.06825 -0.04925 -0.01923 -0.00046 0.01837 0.05486 0.05965 0.09100 0.09743 0.11881 0.15419 0.22516 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-1.03849 0.02552 0.33785 -0.32251 0.03263 0.15258 0.10713 -0.15239 0.09039 -0.16056 -0.27055 -0.02380 -0.04224 0.05934 -0.00125 0.00971 0.01019 0.03440 0.02393 0.02930 -0.00304 0.01160 0.01026 0.00570 0.00977 -0.00520 -0.00293 0.00675 0.00008 0.00015 0.00011 0.00004 -0.00039 0.00008 -0.00060 -0.00073 0.00506 -0.00082 0.00224 -0.00067 0.00089 0.00184 -0.00145 -0.01282 0.00262 0.00050 0.00324 -0.00794 -0.03615 -0.00096 -0.00036 0.00491 0.02986 -0.00749 0.00614 -0.03547 -0.04200 -0.05461 0.00814 0.01127 0.00269 -0.00510 0.00735 0.00426 0.01127 -0.01810 -0.02081 0.07943 0.12431 0.12850 0.15905 0.01590 0.14541 -0.28289 -0.05848 -0.07112 -0.08235 0.00631 -0.45805 0.43357 -0.08378 1.43075 0.96275 -0.28922 -0.20307 1.34252 0.62586 0.50986 -0.70628 0.81318 -0.31484 0.38365 -0.20719 -0.64375 0.55081 0.09104 -0.24429 0.03468 0.14881 0.60460 0.31895 -0.18149 -0.97558 0.57920 -1.16495 -0.49035 -0.85376 0.54177 -0.02174 -0.06742 0.22456 -0.74692 1.58556 -1.74754 -1.23612 1.21428 -0.35036 -0.04755 -0.75216 0.74060 0.13156 -0.21850 -0.17014 0.00418 -0.02601 0.17742 -0.04972 -0.15385 -0.15664 -0.17081 -0.02214 -0.23858 0.07830 0.03215 0.02051 0.00043 0.02410 -0.01096 -0.01830 -0.03271 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 H 1S 2S 12 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|12 H 1S|2S 0.74387 1.22397 0.97480 1.01085 1.10229 0.90491 1.79391 1.79061 1.80227 0.22779 0.22808 0.22713 0.81287 0.77108 0.91955 0.77687 0.68979 0.94485 1.13104 0.86129 1.02745 0.92729 1.40239 1.24961 1.24894 0.50899 0.41769 0.41162 1.13105 0.86121 1.03395 0.90965 1.21448 1.29620 1.39511 0.38189 0.43286 0.48984 1.13105 0.86120 1.03422 0.90960 1.41609 1.25414 1.23488 0.49643 0.40492 0.40118 1.13105 0.86120 1.03496 0.90912 1.40299 1.33637 1.16716 0.48327 0.44701 0.35529 1.13105 0.86129 1.02805 0.92235 1.39358 1.37354 1.13278 0.50635 0.47352 0.35199 1.13240 0.85927 0.95463 0.87760 0.94750 1.16232 1.31668 0.11309 0.37314 0.46271 1.17461 0.81404 0.78968 0.49278 0.82027 0.77491 0.86451 0.03305 0.07533 0.12317 1.17486 0.81386 0.82840 0.25707 0.84098 0.74995 0.70139 0.08466 0.07906 0.07178 1.17476 0.81398 0.78846 0.60829 0.75200 0.88725 0.76020 0.06247 0.12318 0.11092 0.50466 0.22225 0.50651 0.19672 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F F F F F O C C C H H 0.054505 -0.186303 -0.146222 -0.143730 -0.128408 -0.174494 -0.199336 0.037658 0.397986 -0.081514 0.273088 0.296771 0.00000 -5.46496709e-01 -6.31320637e-01 6.57693137e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3891 -1.6047 0.1672 2.1289 -64.8016 -63.3564 -63.1416 1.7843 3.8724 -0.6993 -1.0351 0.4101 0.6249 1.7843 3.8724 -0.6993 65.3094 -21.7125 11.0426 18.8080 -8.2185 -6.5876 24.4286 -9.6801 4.7017 -4.4874 -1688.5718 -345.5354 -223.2981 83.3927 -21.4466 78.7928 4.6163 -36.0952 9.1649 -324.2746 -323.3613 -95.6595 11.2892 -7.0724 25.1902 0 -1149.2502241 3.088E-9 6.179E-5 -0.7695568,0.3049252,0.4646316,1.3265692,2.8790167,-0.5199203 C01 [X(C3H2Cl1F5O1)] -0.5464967 -0.6313206 0.0657693 @ -0.000054948 0.000082402 -0.000010754 -0.000026072 0.000033427 0.000010845 0.000045699 -0.000051718 0.000000112 0.000010629 0.000078085 0.000075683 0.000030813 0.000036957 -0.000070403 0.000001025 0.000038147 -0.000068796 -0.000032989 0.000057057 -0.000072189 0.000113373 -0.000040921 0.000036671 -0.000117128 -0.000131951 -0.000022028 0.000063165 -0.000121413 0.000133718 -0.000006264 -0.000009211 -0.000008364 -0.000027303 0.000029138 -0.000004495 182.476516 AuxInfo=1/0/N:8,10,9,1,2,6,3,4,5,7/E:(7,8,9)/rA:12ClFFFFFOCCCHH/rB:;;;;;;s2s7;s3s4s5s8;s1s6s7;s8;s10;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000185860 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H2ClF5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.476516 0 1 AuxInfo=1/0/N:8,10,9,1,2,6,3,4,5,7/E:(7,8,9)/rA:12ClFFFFFOCCCHH/rB:;;;;;;s2s7;s3s4s5s8;s1s6s7;s8;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7895.inp" -scrdir="/scratch/" chk=000185860-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 000185860 1 2 3 4 5 6 7 8 9 10 11 12 35 19 19 19 19 19 16 12 12 12 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 1 1 1 1 1 0 0 0 0 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 (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| 0.000185 0.000070 0.019866 0.009561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.966960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.3158319251 112 260 112 45 45 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 182.476516 AuxInfo=1/0/N:8,10,9,1,2,6,3,4,5,7/E:(7,8,9)/rA:12ClFFFFFOCCCHH/rB:;;;;;;s2s7;s3s4s5s8;s1s6s7;s8;s10;/rC:;;;;;;;;;;;; 0.000000 4.608056 0.000000 6.246001 2.806697 0.000000 5.050453 3.665743 2.270387 0.000000 5.148265 2.885224 2.270635 2.272485 0.000000 2.683259 3.561175 5.037193 4.284675 5.003785 0.000000 2.628907 2.361497 3.625858 2.826899 2.812159 2.344373 0.000000 3.979989 1.449403 2.410208 2.420272 2.452510 2.814758 1.428014 0.000000 4.964066 2.427838 1.407902 1.406016 1.395708 4.147643 2.388831 1.544067 0.000000 1.826925 2.971018 4.813140 4.097629 4.206731 1.440072 1.433149 2.415379 3.720173 0.000000 4.334544 2.065134 2.678903 2.705154 3.396565 2.454937 2.119521 1.104268 2.196819 2.662378 0.000000 2.432441 2.748824 5.122712 4.846698 4.569840 2.061586 2.121482 2.763292 4.187401 1.100233 3.051409 0.000000 C3H2ClF5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 182.476516 AuxInfo=1/0/N:8,10,9,1,2,6,3,4,5,7/E:(7,8,9)/rA:12ClFFFFFOCCCHH/rB:;;;;;;s2s7;s3s4s5s8;s1s6s7;s8;s10;/rC:;;;;;;;;;;;; 1.9452890 0.5524883 0.5232640 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= 2346 NPrTT= 12150 LenC2= 2105 LenP2D= 7380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.99D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1149.08825833617 -1149.06327726597 0.024981070198 -1149.24729553549 -0.184018269522 -1149.24607831585 0.001217219646 -1149.24967390729 -0.003595591444 -1149.25005919360 -0.000385286311 -1149.25007452023 -0.000015326630 -1149.25007557199 -0.000001051756 -1149.25021195546 -0.000136383473 -1149.25021207114 -0.000000115684 -1149.25021205057 0.000000020580 -1149.25021208245 -0.000000031880 -1149.25021208290 -0.000000000457 -1149.25021208291 -0.000000000006 -1149.25021208292 -0.000000000016 -1149.25021208 15 1.145218349738e+03 -4.094162348163e+03 1.116377954418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21018680. IVT= 57730 IEndB= 57730 NGot= 939524096 MDV= 919441411 LenX= 919441411 LenY= 919428426 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= 6328 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20988473. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 7.73D-15 2.56D-09 XBig12= 5.28D+01 2.17D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.73D-15 2.56D-09 XBig12= 1.41D+01 9.14D-01. 36 vectors produced by pass 2 Test12= 7.73D-15 2.56D-09 XBig12= 1.88D-01 6.32D-02. 36 vectors produced by pass 3 Test12= 7.73D-15 2.56D-09 XBig12= 4.46D-04 3.65D-03. 35 vectors produced by pass 4 Test12= 7.73D-15 2.56D-09 XBig12= 7.05D-08 3.19D-05. 5 vectors produced by pass 5 Test12= 7.73D-15 2.56D-09 XBig12= 8.90D-12 2.99D-07. 3 vectors produced by pass 6 Test12= 7.73D-15 2.56D-09 XBig12= 2.72D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 187 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.990 -10.092 45.226 -1.601 1.653 38.417 85.357 -23.473 78.814 -1.655 4.809 65.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT221.300S 2017-10-10T06:51:20.000+02:00 -100.74451 -24.33742 -24.33741 -24.33721 -24.32073 -24.31519 -18.86925 -10.19056 -10.12561 -10.10450 -9.22350 -7.05012 -7.03517 -7.03475 -1.22781 -1.15709 -1.15002 -1.14862 -1.14155 -1.04403 -0.83000 -0.75949 -0.66076 -0.62424 -0.57433 -0.56175 -0.55467 -0.53581 -0.52299 -0.49817 -0.47237 -0.42378 -0.42036 -0.41314 -0.40208 -0.39351 -0.39054 -0.37592 -0.37525 -0.37020 -0.36201 -0.34265 -0.32886 -0.30968 -0.30750 -0.06825 -0.04926 -0.01923 -0.00047 0.01837 0.05486 0.05965 0.09100 0.09743 0.11882 0.15420 0.22517 0.23336 0.25136 0.26862 0.28367 0.29836 0.32270 0.35091 0.36350 0.46137 0.58085 0.58827 0.63840 0.65053 0.67997 0.69818 0.73052 0.73759 0.75230 0.76371 0.79304 0.82652 0.84899 0.90206 0.92398 0.93498 0.94398 0.96934 0.99869 1.02058 1.02698 1.05855 1.06866 1.10062 1.12781 1.13864 1.58341 1.79374 1.82291 1.83796 1.88992 2.11988 5.84313 5.84964 5.86709 8.64664 22.20465 22.32072 22.39236 41.43659 52.87287 52.88814 52.89928 52.91892 53.01121 217.53031 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F F F F F O C C C H H 0.054502 -0.186304 -0.146214 -0.143713 -0.128402 -0.174500 -0.199351 0.037654 0.397952 -0.081485 0.273100 0.296761 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl F F F F F O C C C 0.054502 -0.186304 -0.146214 -0.143713 -0.128402 -0.174500 -0.199351 0.310755 0.397952 0.215276 0.00000 4.79808995e-01 6.85354230e-01 4.04386062e-02 6.09898352e+01 -1.00923549e+01 4.52260662e+01 -1.60054363e+00 1.65338950e+00 3.84170788e+01 -8.4623 -4.9418 -0.0012 0.0014 0.0019 6.2089 31.8457 51.2383 64.2770 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 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 31.7103 51.2047 64.2378 106.7027 195.0324 225.4778 243.1676 322.8389 349.7210 372.3623 446.8725 497.7245 521.8068 564.4333 644.9174 756.7639 831.7628 901.9168 928.6993 945.3921 1038.9347 1050.7161 1057.8268 1219.7209 1252.4510 1271.2609 1297.9401 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