Gaussian 09 GINC-KIMIK2027 CBGUSER 000145670 EM64L-G09RevD.01 21-Jul-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 122.9375 0 1 AuxInfo=1/0/N:5,4,6,1,2,3/E:(4,5)/rA:10ClClOCCCHHHH/rB:;;s3;s3s4;s1s2s4;s4;s5;s5;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21742.inp" -scrdir="/scratch/" chk=000145670.chk nprocshared=4 mem=7GB #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 000145670 1 2 3 4 5 6 7 8 9 10 35 35 16 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 4 4 5 5 6 6 6 4 5 5 6 7 8 9 10 1.7786 1.7788 1.4187 1.4334 1.4826 1.5179 1.0816 1.0825 1.0819 1.0944 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 3 3 5 5 6 3 3 4 4 8 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 7 6 7 7 8 9 8 9 9 2 4 10 4 10 10 113.3176 119.584 120.0296 117.649 115.3938 117.3419 117.0653 118.2656 120.0186 114.4825 109.9237 110.3155 107.5319 110.3126 107.336 111.3369 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 6 6 7 7 3 3 3 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 9 8 9 1 2 10 1 2 10 1 2 10 -152.9271 -4.2704 -3.3847 145.272 -112.4764 125.8884 6.8295 -179.1775 59.1873 -59.8716 30.6268 -91.0084 149.9327 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 49 100 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 10 10 10 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= 1378 NPrTT= 6464 LenC2= 1301 LenP2D= 4540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.18D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.02363 0.03284 0.04598 0.05794 0.07775 0.13737 0.14723 0.16030 0.16037 0.16604 0.19766 0.21110 0.22389 0.24054 0.27903 0.30754 0.32310 0.34392 0.34966 0.35728 0.35781 0.36713 0.36931 RFO step: Lambda=-2.53450608D-06. 1 2 3 0.00133743 0.00000139 0.00000000 0.00000242 0.00000194 0.00000194 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3.52451 3.54850 2.85080 2.85928 2.83186 2.84038 2.07100 2.07015 2.07268 2.07281 1.99203 2.00570 2.08730 2.08766 2.02016 2.01153 2.00206 2.07139 2.08574 2.02741 1.91912 1.93086 1.86022 1.90222 1.86650 1.98329 -2.67246 -0.01077 0.01224 2.67393 -1.42433 2.74676 0.66733 -2.61864 1.55245 -0.52698 0.96281 -1.14929 3.05446 -0.00015 0.00032 -0.00051 -0.00059 -0.00001 0.00017 0.00015 0.00016 0.00012 0.00006 0.00024 0.00001 0.00006 0.00019 -0.00025 -0.00011 0.00016 0.00007 0.00015 -0.00015 0.00013 -0.00008 0.00012 -0.00008 0.00007 -0.00013 0.00002 0.00012 -0.00006 0.00004 -0.00001 -0.00006 0.00000 0.00003 -0.00002 0.00004 0.00000 -0.00005 0.00001 -0.00126 -0.00058 -0.00123 -0.00125 -0.00012 0.00093 0.00019 0.00017 0.00011 0.00008 0.00055 0.00076 0.00002 -0.00007 -0.00049 0.00052 0.00129 -0.00055 -0.00008 -0.00034 0.00050 -0.00003 0.00028 0.00009 0.00005 -0.00085 0.00136 -0.00097 -0.00007 -0.00241 -0.00114 -0.00180 -0.00138 -0.00112 -0.00177 -0.00135 0.00016 -0.00049 -0.00007 -0.00047 0.00088 -0.00126 -0.00146 0.00019 0.00002 0.00023 0.00026 0.00019 0.00013 0.00094 -0.00006 0.00017 0.00138 -0.00142 -0.00151 -0.00076 0.00121 0.00179 -0.00096 0.00050 -0.00005 0.00084 -0.00056 -0.00005 -0.00063 -0.00160 0.00278 -0.00164 0.00273 -0.00082 -0.00105 -0.00020 -0.00083 -0.00106 -0.00021 -0.00147 -0.00170 -0.00086 -0.00173 0.00030 -0.00249 -0.00271 0.00007 0.00096 0.00041 0.00043 0.00030 0.00020 0.00148 0.00070 0.00019 0.00131 -0.00191 -0.00099 0.00053 0.00066 0.00170 -0.00131 0.00100 -0.00008 0.00113 -0.00047 0.00000 -0.00148 -0.00023 0.00181 -0.00171 0.00033 -0.00196 -0.00285 -0.00158 -0.00194 -0.00283 -0.00156 -0.00131 -0.00220 -0.00093 3.52277 3.54881 2.84831 2.85658 2.83192 2.84134 2.07142 2.07058 2.07299 2.07302 1.99351 2.00640 2.08750 2.08896 2.01825 2.01054 2.00258 2.07205 2.08745 2.02610 1.92012 1.93079 1.86135 1.90175 1.86650 1.98180 -2.67270 -0.00896 0.01052 2.67426 -1.42629 2.74391 0.66575 -2.62058 1.54962 -0.52854 0.96150 -1.15148 3.05354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000592 0.000173 0.003358 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.913630e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 4 4 5 5 6 6 6 4 5 5 6 7 8 9 10 1.8651 1.8778 1.5086 1.5131 1.4986 1.5031 1.0959 1.0955 1.0968 1.0969 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 3 5 5 6 3 3 4 4 8 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 7 6 7 7 8 9 8 9 9 2 4 10 4 10 10 114.1348 114.9182 119.5936 119.614 115.7464 115.2519 114.7096 118.6818 119.5043 116.1622 109.9574 110.6304 106.583 108.9891 106.9428 113.6339 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 6 6 7 7 3 3 3 5 5 5 7 7 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 9 8 9 1 2 10 1 2 10 1 2 -153.1208 -0.6171 0.7013 153.2049 -81.6081 157.3777 38.2349 -150.0368 88.949 -30.1937 55.1649 -65.8494 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 122.9375 AuxInfo=1/0/N:5,4,6,1,2,3/E:(4,5)/rA:10ClClOCCCHHHH/rB:;;s3;s3s4;s1s2s4;s4;s5;s5;s6;/rC:;;;;;;;;;; 0.000000 2.912691 0.000000 3.662625 3.781804 0.000000 2.709640 2.709768 1.418713 0.000000 4.121969 3.242858 1.433405 1.482608 0.000000 1.778597 1.778802 2.453905 1.517919 2.598980 0.000000 2.772747 3.248226 2.167420 1.081590 2.203690 2.209529 0.000000 4.899107 4.020811 2.156806 2.211331 1.082501 3.529408 2.497794 0.000000 4.538144 3.032253 2.153272 2.230191 1.081950 2.810203 3.106535 1.820209 0.000000 2.352407 2.349890 2.497620 2.170402 2.904929 1.094397 3.063001 3.959300 2.884053 0.000000 2.9538774 1.8527588 1.2049622 -9.96685 -9.19781 -9.19683 -7.02367 -7.02259 -7.00960 -7.00914 -7.00866 -7.00819 -1.04327 -0.85815 -0.77035 -0.66035 -0.62176 -0.56540 -0.48512 -0.46781 -0.44254 -0.41239 -0.38504 -0.37772 -0.30516 -0.30225 -0.28111 -0.27526 -0.26954 -0.24091 -0.03495 -0.01556 0.04202 0.05685 0.09100 0.10581 0.12752 0.16056 0.20333 0.22831 0.26664 0.27818 0.29642 0.31268 0.32640 0.34740 0.36559 0.37821 0.41263 0.48057 0.58095 0.59238 0.63196 0.67558 0.70191 0.70797 0.72414 0.78547 0.80826 0.84220 0.92513 0.93699 0.97415 1.06187 1.12627 1.13607 1.24835 1.59846 5.86672 5.87895 5.88319 5.88584 5.88849 5.90045 8.60164 8.71012 22.35714 22.51537 22.57963 41.46599 217.48041 217.59671 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 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 -100.71716 -100.71598 -18.80044 -10.02007 -9.98412 -9.96685 -9.19781 -9.19683 -7.02367 -7.02259 -7.00960 -7.00914 -7.00866 -7.00819 -1.04327 -0.85815 -0.77035 -0.66035 -0.62176 -0.56540 -0.48512 -0.46781 -0.44254 -0.41239 -0.38504 -0.37772 -0.30516 -0.30225 -0.28111 -0.27526 -0.26954 -0.24091 -0.03495 -0.01556 0.04202 0.05685 0.09100 0.10581 0.12752 0.16056 0.20333 0.22831 0.26664 0.27818 0.29642 0.31268 0.32640 0.34740 0.36559 0.37821 0.41263 0.48057 0.58095 0.59238 0.63196 0.67558 0.70191 0.70797 0.72414 0.78547 0.80826 0.84220 0.92513 0.93699 0.97415 1.06187 1.12627 1.13607 1.24835 1.59846 5.86672 5.87895 5.88319 5.88584 5.88849 5.90045 8.60164 8.71012 22.35714 22.51537 22.57963 41.46599 217.48041 217.59671 0.39718 0.00005 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00152 0.00141 0.00000 0.00004 0.00002 0.00000 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-0.00223 -0.00336 -0.80968 -1.11228 -0.00298 0.00001 -0.00004 0.00023 0.00016 0.00022 0.57300 0.00773 -0.00708 0.00016 -0.00020 -0.00008 -0.00001 -0.00003 -0.00675 -0.19678 -0.26017 0.13583 -0.06932 0.07026 0.08538 -0.02037 0.01127 0.08034 -0.01352 0.00420 0.00353 -0.00253 0.00512 0.00101 0.00668 0.00168 0.05168 0.08198 -0.01620 -0.01734 0.01725 -0.02162 0.04313 0.05054 -0.00471 -0.06350 -0.02112 0.04512 -0.03938 0.00583 -0.03124 0.01712 0.05422 0.08640 -0.04563 0.16268 0.14183 0.23118 0.12335 0.11116 0.03086 0.07867 -0.03892 0.12648 0.02991 -0.16561 -0.02498 -0.29858 0.17261 0.29783 0.06272 0.00399 -0.01279 0.05411 -0.00455 -0.00231 0.02114 0.02582 0.02639 -0.03021 1.84954 2.54041 -0.02637 0.00141 0.00311 0.00637 0.55015 0.76229 0.00104 -0.00003 0.00012 -0.00078 -0.00045 -0.00073 0.05576 0.00004 0.00186 -0.00053 0.00000 -0.00005 -0.00002 0.00012 0.01427 0.34439 0.45040 -0.23760 0.12130 -0.12040 -0.14072 0.03814 -0.00761 -0.12955 0.01936 -0.01187 -0.01087 0.00240 -0.00524 -0.00632 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-0.04783 -0.04266 0.00017 0.03476 0.03093 0.02151 -0.07135 -0.13746 -0.09214 0.08561 0.06710 0.01566 -0.01451 -0.02863 -0.00001 -0.00001 -0.00011 -0.00029 -0.00037 -0.00037 -0.00033 -0.00029 -0.00009 -0.00007 -0.00001 -0.00005 -0.00016 -0.00001 0.02129 0.00165 -0.00530 0.02282 0.13469 0.08675 -0.07108 -0.11028 -0.06235 0.01875 -0.16374 0.11488 0.03635 0.04789 0.04957 0.03416 -0.01972 0.09502 0.01893 0.00260 0.00681 0.01542 -0.08004 -0.00966 0.05200 -0.04397 -0.09772 0.05443 0.08889 0.07794 -0.10809 -0.01282 -0.01311 0.05417 -0.01775 0.02317 -0.09733 -0.17260 -0.03314 -0.06195 0.02575 -0.12315 -0.05572 -0.16278 -0.08678 -0.02183 0.00318 0.13542 -0.42686 0.02661 0.01059 0.24790 0.58404 -1.27498 0.11194 0.15087 0.01682 -0.01035 -0.00352 -0.00563 -0.01829 -0.00588 0.03332 0.00875 0.03326 -0.00592 -0.00526 0.00805 0.00606 0.00172 0.00002 0.00003 0.00003 0.00160 0.00003 0.00228 0.00045 0.00100 0.00049 0.00020 -0.00009 0.00029 0.00005 -0.00076 0.00002 -0.01596 -0.00568 -0.00323 0.04213 0.01038 -0.02006 -0.03536 -0.05930 -0.00591 -0.10822 0.06984 0.04674 0.06251 0.03556 0.05098 -0.05372 0.14224 -0.03849 -0.08550 0.08987 0.05120 -0.72651 -0.05980 1.01409 -0.01871 -1.53906 0.02316 1.07768 0.98688 -1.18055 -0.85217 -0.26488 0.37829 -0.97386 -1.11127 -1.20099 0.10076 0.00884 0.03402 0.03053 -0.00649 0.04510 -0.06296 -0.08805 -0.08337 0.99303 -1.02554 1.17660 0.39197 0.02619 -0.01086 -1.49098 2.52476 0.61252 -0.15844 -0.00648 0.06047 0.05938 -0.03841 0.05806 -0.04111 -0.08114 0.00975 -0.09392 0.02081 0.08987 0.00221 -0.01510 0.00289 -0.00002 -0.00002 -0.00010 -0.00023 -0.00024 -0.00016 -0.00042 -0.00043 -0.00003 -0.00002 0.00008 -0.00013 0.00007 -0.00016 0.00660 0.05420 -0.00026 0.06438 -0.05217 0.14780 0.03130 0.13289 -0.12848 -0.04934 0.05399 0.07518 0.00695 -0.05394 0.01517 0.13868 0.04406 -0.00072 -0.00940 -0.01261 0.00993 -0.11251 0.02843 -0.00184 0.05989 -0.05413 0.09277 0.06074 -0.02090 0.00406 -0.05686 -0.12299 0.04107 0.04667 -0.07871 0.02616 0.04822 -0.19218 0.01585 0.01639 -0.17199 -0.06322 -0.09708 -0.02295 -0.03869 0.12043 -0.07978 0.27418 0.26716 0.17948 -0.30743 0.64077 1.01354 0.63637 0.31401 0.18893 -0.01567 0.00516 0.01973 -0.01058 -0.01137 -0.00243 0.04612 0.00763 0.01948 0.00886 -0.00108 0.00755 0.00920 0.00154 0.00005 0.00005 0.00069 0.00471 0.00022 0.00009 0.00137 0.00134 0.00050 0.00052 -0.00184 0.00156 -0.00166 0.00199 -0.01139 -0.03906 0.00173 -0.00784 -0.01595 0.02222 0.00818 0.00383 -0.06582 -0.03789 0.02776 0.03438 -0.00175 -0.12875 0.02289 0.22290 0.06937 -0.02628 -0.05453 -0.09465 0.05584 -0.85068 0.10595 -0.09360 1.35820 -0.58363 1.62392 0.28976 -0.14851 -0.05444 -0.83036 -1.28941 0.06161 -0.33892 -1.54633 1.35973 0.79137 -0.14964 -0.44447 0.09984 -0.58869 0.13816 -0.25737 0.95362 -0.36941 -0.27661 0.38915 -1.27403 -1.86938 0.15312 1.51481 -1.48797 -1.61773 -0.73333 -0.04817 -0.81896 0.21018 -0.09876 -0.11327 0.02195 0.23124 0.04376 -0.14650 -0.02629 -0.12028 -0.16810 0.08888 -0.07044 -0.02803 -0.00530 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74384 1.22402 0.97416 1.01157 1.08882 0.91078 1.79312 1.79335 1.80176 0.22781 0.22788 0.22729 0.80423 0.80616 0.91238 0.73776 0.71618 0.91828 0.74384 1.22403 0.97402 1.01198 1.08644 0.91213 1.80076 1.78482 1.80277 0.22739 0.22866 0.22720 0.89910 0.69689 0.92538 0.90989 0.53875 0.93812 1.13261 0.85902 0.97425 0.93578 1.08397 1.05762 1.22684 0.29316 0.28516 0.39504 1.17431 0.81412 0.76957 0.44103 0.80651 0.89333 0.91099 -0.07450 0.11678 0.09560 1.17428 0.81426 0.76819 0.58103 0.91138 0.79954 0.93263 0.12254 0.07654 0.17373 1.17446 0.81389 0.73181 0.88001 0.84296 0.75075 0.99032 0.13423 0.08160 0.30497 0.51788 0.20139 0.51900 0.25041 0.51824 0.24688 0.50579 0.13860 1.1677 -1.1909 0.6158 1.7779 -52.0759 -51.2216 -46.6588 -4.1970 2.7858 1.1657 -2.0905 -1.2361 3.3266 -4.1970 2.7858 1.1657 68.7914 8.3803 -2.0796 21.3821 -3.7536 4.6201 22.1836 4.3239 0.4407 1.4495 -709.6004 -386.7782 -80.0864 -7.6232 5.5608 8.7041 -6.5895 2.7508 -6.3161 -182.6206 -130.4306 -80.8936 -0.5963 -3.1877 1.9594 0 0 0 0 0 0 0 0 0 0 122.9375 AuxInfo=1/0/N:5,4,6,1,2,3/E:(4,5)/rA:10ClClOCCCHHHH/rB:;;s3;s3s4;s1s2s4;s4;s5;s5;s6;/rC:;;;;;;;;;; 0.000000 3.065195 0.000000 3.457252 4.125380 0.000000 2.777266 2.760809 1.508579 0.000000 4.134874 3.593313 1.513068 1.498554 0.000000 1.865088 1.877788 2.527707 1.503065 2.594139 0.000000 3.000433 3.066226 2.206811 1.095928 2.251628 2.211641 0.000000 5.007517 4.288625 2.214419 2.240875 1.095479 3.539313 2.565920 0.000000 4.511080 3.640680 2.209035 2.251138 1.096818 2.803270 3.178134 1.860815 0.000000 2.418567 2.435102 2.698799 2.187293 2.764397 1.096886 3.132325 3.834497 2.578937 0.000000 2.6115590 1.8084562 1.1178051 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= 84 84 84 84 84 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 1378 NPrTT= 6464 LenC2= 1293 LenP2D= 4484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.01D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1111.52320676902 -1111.53088493832 -0.007678169300 -1111.54922078448 -0.018335846152 -1111.53115791755 0.018062866925 -1111.57503159422 -0.043873676667 -1111.57578204493 -0.000750450714 -1111.57580818346 -0.000026138528 -1111.57581023075 -0.000002047288 -1111.57596512007 -0.000154889326 -1111.57596521433 -0.000000094256 -1111.57596516887 0.000000045459 -1111.57596524686 -0.000000077987 -1111.57596524726 -0.000000000402 -1111.57596524731 -0.000000000052 -1111.57596524731 -0.000000000005 -1111.57596524732 -0.000000000007 -1111.57596525 16 1.108799693877e+03 -3.341961440049e+03 7.679700208304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321723. IVT= 40746 IEndB= 40746 NGot= 939524096 MDV= 933109116 LenX= 933109116 LenY= 933101619 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59398533e-01 -4.68538712e-01 2.42284802e-01 1 2 3 4 5 6 7 8 9 10 17 17 8 6 6 6 1 1 1 1 -0.024716985 0.028821816 0.008316639 -0.015184232 -0.040603953 0.005305749 0.035836209 0.052232917 -0.031547947 -0.034722743 -0.016669242 0.009747676 0.003551957 -0.033331505 0.010097917 0.026606650 0.006031821 -0.007632128 -0.001298800 0.008801454 0.008331390 0.007754938 0.000571818 0.007086297 -0.001225967 -0.006520418 -0.008132015 0.003398975 0.000665293 -0.001573578 0.052232917 0.020344128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.59243610113 -1111.59296904059 -0.000532939459 -1111.59293906365 0.000029976936 -1111.59298244438 -0.000043380729 -1111.59298305965 -0.000000615273 -1111.59309766421 -0.000114604555 -1111.59309768758 -0.000000023369 -1111.59309768736 0.000000000214 -1111.59309777434 -0.000000086983 -1111.59309777670 -0.000000002352 -1111.59309777682 -0.000000000126 -1111.59309777684 -0.000000000019 -1111.59309777684 0.000000000004 -1111.59309778 13 1.108175179018e+03 -3.317228799627e+03 7.560783417158e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321723. IVT= 40746 IEndB= 40746 NGot= 939524096 MDV= 933109116 LenX= 933109116 LenY= 933101619 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= 3570 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 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 -100.718345 -100.715119 -18.803748 -10.033657 -9.993254 -9.978434 -9.196972 -9.193813 -7.023096 -7.020061 -7.009074 -7.008653 -7.005841 -7.005373 -0.993049 -0.828795 -0.756530 -0.673980 -0.622530 -0.564886 -0.476857 -0.464045 -0.420723 -0.406826 -0.384330 -0.358522 -0.309193 -0.295199 -0.283286 -0.276220 -0.270675 -0.243311 -0.071397 -0.049345 0.006825 0.046800 0.075432 0.090788 0.102352 0.147956 0.202365 0.222451 0.255489 0.276767 0.291702 0.304892 0.318881 0.333372 0.374631 0.377301 0.399464 0.479935 0.577909 0.588834 0.649643 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57.413252 57.395496 57.376320 105.850016 561.638396 561.770129 1.108175179018D+03 PT172.900S 2017-07-21T14:34:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O C C C H H H H 0.080619 0.067860 -0.243440 0.052254 -0.354110 -0.704994 0.280726 0.230591 0.234881 0.355613 0.00000 -9.97843 -9.19697 -9.19381 -7.02310 -7.02006 -7.00907 -7.00865 -7.00584 -7.00537 -0.99305 -0.82879 -0.75653 -0.67398 -0.62253 -0.56489 -0.47686 -0.46404 -0.42072 -0.40683 -0.38433 -0.35852 -0.30919 -0.29520 -0.28329 -0.27622 -0.27067 -0.24331 -0.07140 -0.04935 0.00682 0.04680 0.07543 0.09079 0.10235 0.14796 0.20237 0.22245 0.25549 0.27677 0.29170 0.30489 0.31888 0.33337 0.37463 0.37730 0.39946 0.47993 0.57791 0.58883 0.64964 0.67449 0.70893 0.72169 0.72863 0.77563 0.80579 0.81787 0.91873 0.94381 0.95680 1.00497 1.11500 1.14906 1.24845 1.55953 5.86030 5.87517 5.87797 5.88525 5.89654 5.90828 8.56736 8.68498 22.33916 22.50053 22.56616 41.44221 217.43809 217.55981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74386 1.22399 0.97446 1.01175 1.09101 0.91674 1.79555 1.78808 1.80326 0.22792 0.22867 0.22742 0.83130 0.73452 0.92851 0.81815 0.64571 0.96622 0.74386 1.22400 0.97437 1.01209 1.08884 0.92032 1.79755 1.78823 1.80108 0.22793 0.22879 0.22762 0.85483 0.73482 0.90032 0.86894 0.66531 0.92292 1.13280 0.85888 0.98445 0.96320 1.04000 0.96245 1.28800 0.31044 0.28721 0.44615 1.17443 0.81412 0.76862 0.46612 0.81420 0.82470 0.92905 -0.08544 0.10169 0.11026 1.17442 0.81425 0.76881 0.60473 0.89740 0.73570 0.95765 0.11922 0.07037 0.19785 1.17466 0.81386 0.73538 0.87967 0.80794 0.70961 0.97206 0.13148 0.12369 0.26398 0.51051 0.20550 0.51184 0.25053 0.51199 0.25927 0.50513 0.16223 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O C C C H H H H 0.042878 0.018178 -0.273580 0.082261 -0.340403 -0.612337 0.283983 0.237637 0.228738 0.332646 0.00000 6.23877220e-01 -7.94480114e-01 1.00086901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5857 -2.0194 0.2544 2.5801 -51.7942 -52.6097 -46.1293 -4.8685 1.6432 1.5724 -1.6165 -2.4320 4.0485 -4.8685 1.6432 1.5724 78.7252 -2.6515 -4.5256 21.4377 -8.9504 1.6299 25.4719 -1.4073 -1.0295 0.6291 -741.2547 -429.0941 -85.0711 -21.3975 -3.2148 -7.9316 25.4052 -5.7429 30.2936 -194.0765 -137.1579 -88.8821 7.2824 -6.0881 -1.6152 0 -1111.5930978 7.069E-9 3.347E-4 -1.2018051,-1.8081246,3.0099297,-3.6196089,1.2216419,1.1690663 C01 [X(C3H4Cl2O1)] 0.6238772 -0.7944801 0.1000869 @ 0.000129945 -0.000103078 0.000015737 -0.000089722 -0.000304756 0.000106381 -0.000208896 -0.000859158 0.000464221 0.000849237 0.000343310 -0.000438205 -0.000479594 0.000658847 -0.000213834 -0.000422624 0.000371932 0.000005959 -0.000236472 0.000076847 0.000099122 0.000173266 -0.000019341 0.000050579 0.000162857 -0.000115550 -0.000058754 0.000122004 -0.000049054 -0.000031207 122.9375 AuxInfo=1/0/N:5,4,6,1,2,3/E:(4,5)/rA:10ClClOCCCHHHH/rB:;;s3;s3s4;s1s2s4;s4;s5;s5;s6;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000145670 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H4Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.9375 0 1 AuxInfo=1/0/N:5,4,6,1,2,3/E:(4,5)/rA:10ClClOCCCHHHH/rB:;;s3;s3s4;s1s2s4;s4;s5;s5;s6;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22109.inp" -scrdir="/scratch/" chk=000145670-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 000145670 1 2 3 4 5 6 7 8 9 10 35 35 16 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000854 0.000340 0.003315 0.001869 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.120637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 341.3822017860 84 184 84 32 32 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 122.9375 AuxInfo=1/0/N:5,4,6,1,2,3/E:(4,5)/rA:10ClClOCCCHHHH/rB:;;s3;s3s4;s1s2s4;s4;s5;s5;s6;/rC:;;;;;;;;;; 0.000000 3.065194 0.000000 3.457253 4.125380 0.000000 2.777266 2.760808 1.508580 0.000000 4.134874 3.593312 1.513068 1.498554 0.000000 1.865088 1.877787 2.527708 1.503065 2.594139 0.000000 3.000433 3.066226 2.206811 1.095929 2.251628 2.211642 0.000000 5.007517 4.288625 2.214418 2.240875 1.095478 3.539313 2.565920 0.000000 4.511080 3.640680 2.209035 2.251138 1.096818 2.803270 3.178134 1.860815 0.000000 2.418567 2.435101 2.698800 2.187293 2.764397 1.096885 3.132326 3.834497 2.578937 0.000000 C3H4Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 122.9375 AuxInfo=1/0/N:5,4,6,1,2,3/E:(4,5)/rA:10ClClOCCCHHHH/rB:;;s3;s3s4;s1s2s4;s4;s5;s5;s6;/rC:;;;;;;;;;; 2.6115598 1.8084562 1.1178053 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= 1378 NPrTT= 6464 LenC2= 1293 LenP2D= 4484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 5.01D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 84 84 84 84 84 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1111.54174946950 -1111.51338526794 0.028364201567 -1111.55150375252 -0.038118484583 -1111.58215362336 -0.030649870841 -1111.59270885067 -0.010555227313 -1111.59298475328 -0.000275902609 -1111.59304456643 -0.000059813148 -1111.59304713461 -0.000002568182 -1111.59304759589 -0.000000461278 -1111.59307339940 -0.000025803511 -1111.59307349619 -0.000000096784 -1111.59307348866 0.000000007525 -1111.59307349975 -0.000000011091 -1111.59307350226 -0.000000002511 -1111.59307350231 -0.000000000048 -1111.59307350231 -0.000000000002 -1111.59307350231 0.000000000000 -1111.59307350 17 1.108175187307e+03 -3.317228895892e+03 7.560784332972e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7321859. IVT= 40882 IEndB= 40882 NGot= 939524096 MDV= 933108980 LenX= 933108980 LenY= 933101483 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= 3570 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7282528. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 5.04D-15 3.03D-09 XBig12= 9.66D+01 3.88D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 5.04D-15 3.03D-09 XBig12= 1.91D+01 9.35D-01. 30 vectors produced by pass 2 Test12= 5.04D-15 3.03D-09 XBig12= 2.58D-01 8.94D-02. 30 vectors produced by pass 3 Test12= 5.04D-15 3.03D-09 XBig12= 2.23D-04 1.84D-03. 23 vectors produced by pass 4 Test12= 5.04D-15 3.03D-09 XBig12= 5.54D-08 3.58D-05. 3 vectors produced by pass 5 Test12= 5.04D-15 3.03D-09 XBig12= 4.54D-12 3.60D-07. 1 vectors produced by pass 6 Test12= 5.04D-15 3.03D-09 XBig12= 6.37D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 147 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.286 -3.070 61.969 3.266 -0.710 34.406 94.762 0.309 123.035 11.029 0.617 52.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT113S 2017-07-21T14:35:15.000+02:00 -100.71834 -100.71512 -18.80375 -10.03366 -9.99325 -9.97843 -9.19697 -9.19381 -7.02310 -7.02006 -7.00907 -7.00865 -7.00584 -7.00537 -0.99305 -0.82879 -0.75653 -0.67398 -0.62253 -0.56488 -0.47685 -0.46404 -0.42073 -0.40683 -0.38433 -0.35852 -0.30919 -0.29520 -0.28328 -0.27622 -0.27067 -0.24331 -0.07140 -0.04935 0.00682 0.04680 0.07543 0.09079 0.10235 0.14796 0.20236 0.22245 0.25548 0.27675 0.29167 0.30485 0.31889 0.33337 0.37461 0.37729 0.39945 0.47993 0.57790 0.58881 0.64964 0.67448 0.70892 0.72170 0.72864 0.77563 0.80579 0.81787 0.91873 0.94381 0.95681 1.00496 1.11499 1.14905 1.24844 1.55954 5.86031 5.87515 5.87792 5.88522 5.89653 5.90830 8.56736 8.68498 22.33916 22.50053 22.56617 41.44221 217.43809 217.55981 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O C C C H H H H 0.042932 0.018256 -0.273570 0.082271 -0.340388 -0.612486 0.283962 0.237625 0.228737 0.332659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl O C C C 0.042932 0.018256 -0.273570 0.366233 0.125975 -0.279827 0.00000 -5.93816883e-01 8.22081790e-01 -4.41002901e-02 6.02859386e+01 -3.07047187e+00 6.19688134e+01 3.26644066e+00 -7.09533701e-01 3.44057956e+01 -13.2316 -9.8664 -6.1629 -0.0018 0.0023 0.0031 83.4766 162.7547 224.6266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 83.4312 162.7508 224.6263 279.4099 345.3941 395.4498 678.7248 688.9898 743.6483 811.0930 897.6472 1015.8160 1090.2563 1101.3072 1146.1159 1173.3124 1219.2373 1231.9914 1383.7286 1477.4223 3077.5985 3133.1151 3143.1352 3189.6669 5.1242 5.0213 14.4776 3.5518 12.7050 5.5399 6.7241 5.0959 7.2726 3.6180 1.6487 1.2039 1.5955 1.3941 1.8364 1.1112 1.1762 1.6208 2.0015 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