Gaussian 09 GINC-KIMIK2035 CBGUSER 000247432 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.78099999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,13.1,14.1/rA:14ClClClClClClO1O1CCC3C3C3C3/rB:;;;;;;;s1s2;s3s4s9;s7s9;s8s10;s5s11;s6s12s13;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10428.inp" -scrdir="/scratch/" chk=000247432.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 000247432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 35 16 16 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 0 0 0 0 0 0 0 0 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 5 6 7 8 9 9 10 11 12 13 9 9 10 10 13 14 11 12 10 11 12 13 14 14 1.7688 1.7406 1.7688 1.7406 1.6899 1.6899 1.1932 1.1932 1.534 1.5561 1.5561 1.5017 1.5017 1.3444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 2 2 10 3 3 3 4 4 9 7 7 9 8 8 10 5 5 11 6 6 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 10 11 10 11 11 4 9 12 9 12 12 9 13 13 10 14 14 11 14 14 12 13 13 108.6675 109.1671 106.1108 112.5866 109.8487 110.2374 108.6674 109.1671 106.1104 112.5862 109.8485 110.2385 122.6325 124.4571 112.894 122.6318 124.4568 112.8949 113.848 122.9343 123.2157 113.8481 122.9339 123.216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 1 1 1 2 2 2 11 11 11 1 1 2 2 10 10 3 3 4 4 9 9 7 7 9 9 8 8 10 10 5 5 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 4 12 3 4 12 3 4 12 7 13 7 13 7 13 8 14 8 14 8 14 5 14 5 14 6 13 6 13 6 12 6 12 172.5082 -66.7215 56.3239 -66.7212 54.0492 177.0946 56.324 177.0943 -59.8603 105.4855 -73.0992 -11.8028 169.6125 -136.4336 44.9817 105.4779 -73.105 -11.8099 169.6072 -136.4409 44.9762 -13.8554 165.6505 164.6991 -15.795 -13.8467 165.6586 164.7059 -15.7888 -0.12 -179.5809 -179.5816 0.9575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 81 100 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 14 14 14 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= 5886 NPrTT= 27316 LenC2= 4874 LenP2D= 14875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.01D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.00600 0.00753 0.01503 0.01575 0.01999 0.03138 0.04549 0.05011 0.08171 0.09766 0.12950 0.14344 0.14835 0.17928 0.18034 0.22521 0.23151 0.24626 0.24981 0.25000 0.25000 0.25107 0.26358 0.26877 0.27717 0.28736 0.29987 0.31414 0.31548 0.33779 0.35570 0.37137 0.54788 1.01925 1.08291 RFO step: Lambda=-3.00829804D-05. 1 2 3 0.00187184 0.00000312 0.00000000 0.00000463 0.00000390 0.00000390 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 D26 D27 D28 D29 D30 D31 D32 D33 3.58453 3.47395 3.58453 3.47395 3.37859 3.37859 2.35755 2.35755 2.91065 2.94971 2.94968 2.82988 2.82986 2.59722 1.90077 1.87776 1.82561 1.96547 1.92801 1.95930 1.90077 1.87776 1.82561 1.96549 1.92802 1.95927 2.13522 2.14670 2.00057 2.13523 2.14670 2.00052 2.00589 2.13042 2.14686 2.00590 2.13044 2.14684 3.08512 -1.10337 1.08588 -1.10338 0.99131 -3.10262 1.08586 -3.10263 -0.91337 1.75181 -1.35073 -0.29092 2.88972 -2.50051 0.68013 1.75125 -1.35027 -0.29148 2.89018 -2.50109 0.68058 -0.17343 2.97262 2.92882 -0.20832 -0.17286 2.97318 2.92836 -0.20878 -0.02351 3.11332 3.11331 -0.03304 0.00042 -0.00148 0.00041 -0.00148 -0.00140 -0.00140 -0.00200 -0.00200 0.00042 0.00049 0.00049 0.00074 0.00075 -0.00021 0.00005 0.00001 -0.00006 0.00019 -0.00006 -0.00014 0.00005 0.00002 -0.00006 0.00019 -0.00006 -0.00015 -0.00001 -0.00022 0.00023 -0.00002 -0.00022 0.00023 0.00013 -0.00004 -0.00010 0.00014 -0.00004 -0.00010 -0.00019 -0.00001 -0.00005 -0.00001 0.00018 0.00013 -0.00005 0.00014 0.00010 -0.00001 0.00018 0.00000 0.00018 -0.00010 0.00008 0.00001 0.00015 0.00001 0.00016 -0.00008 0.00006 0.00014 0.00009 -0.00004 -0.00009 0.00012 0.00007 -0.00002 -0.00007 -0.00004 0.00000 0.00000 0.00005 -0.00054 0.00029 -0.00054 0.00029 0.00006 0.00006 -0.00002 -0.00002 0.00055 0.00028 0.00028 0.00018 0.00018 0.00010 0.00028 0.00017 0.00018 0.00008 -0.00003 -0.00064 0.00028 0.00017 0.00019 0.00008 -0.00003 -0.00064 0.00004 -0.00006 -0.00005 0.00004 -0.00006 -0.00005 0.00007 0.00006 -0.00012 0.00007 0.00005 -0.00012 -0.00177 -0.00127 -0.00175 -0.00126 -0.00076 -0.00124 -0.00175 -0.00124 -0.00172 0.00078 0.00154 0.00037 0.00113 0.00077 0.00153 0.00083 0.00150 0.00042 0.00109 0.00082 0.00149 -0.00007 -0.00012 -0.00083 -0.00088 -0.00012 -0.00017 -0.00079 -0.00084 0.00037 0.00042 0.00042 0.00047 -0.00022 -0.00608 -0.00022 -0.00608 -0.00506 -0.00506 -0.00243 -0.00243 0.00068 0.00154 0.00165 0.00207 0.00217 -0.00080 0.00071 -0.00014 -0.00055 0.00116 -0.00059 -0.00066 0.00068 -0.00011 -0.00053 0.00108 -0.00065 -0.00052 -0.00014 -0.00059 0.00055 -0.00021 -0.00063 0.00085 0.00028 0.00017 -0.00045 0.00023 0.00011 -0.00034 -0.00206 -0.00064 -0.00107 -0.00056 0.00086 0.00043 -0.00096 0.00046 0.00003 -0.00203 0.00309 -0.00228 0.00284 -0.00285 0.00228 0.00099 0.00063 0.00081 0.00044 0.00029 -0.00008 0.00468 0.00163 -0.00047 -0.00352 0.00160 -0.00145 0.00198 -0.00107 -0.00357 -0.00031 -0.00030 0.00296 -0.00076 -0.00579 -0.00076 -0.00579 -0.00499 -0.00499 -0.00245 -0.00245 0.00123 0.00183 0.00194 0.00225 0.00235 -0.00070 0.00099 0.00002 -0.00037 0.00124 -0.00061 -0.00130 0.00095 0.00005 -0.00035 0.00116 -0.00068 -0.00116 -0.00009 -0.00064 0.00050 -0.00015 -0.00068 0.00082 0.00035 0.00023 -0.00057 0.00030 0.00017 -0.00046 -0.00383 -0.00190 -0.00282 -0.00183 0.00010 -0.00082 -0.00271 -0.00078 -0.00169 -0.00125 0.00463 -0.00191 0.00397 -0.00208 0.00381 0.00182 0.00213 0.00123 0.00154 0.00111 0.00142 0.00461 0.00151 -0.00130 -0.00440 0.00148 -0.00161 0.00118 -0.00191 -0.00320 0.00011 0.00012 0.00343 3.58377 3.46816 3.58377 3.46816 3.37360 3.37360 2.35510 2.35510 2.91188 2.95153 2.95162 2.83213 2.83221 2.59653 1.90176 1.87779 1.82525 1.96671 1.92740 1.95800 1.90172 1.87781 1.82526 1.96665 1.92734 1.95812 2.13513 2.14605 2.00108 2.13508 2.14602 2.00134 2.00624 2.13065 2.14629 2.00620 2.13060 2.14638 3.08129 -1.10528 1.08307 -1.10521 0.99141 -3.10344 1.08316 -3.10341 -0.91507 1.75056 -1.34610 -0.29283 2.89369 -2.50258 0.68394 1.75307 -1.34814 -0.29026 2.89172 -2.49998 0.68200 -0.16882 2.97412 2.92752 -0.21272 -0.17138 2.97157 2.92954 -0.21069 -0.02671 3.11343 3.11343 -0.02962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002002 0.000520 0.006145 0.001872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.657652e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 8 9 9 10 11 12 13 9 9 10 10 13 14 11 12 10 11 12 13 14 14 1.8969 1.8383 1.8969 1.8383 1.7879 1.7879 1.2476 1.2476 1.5402 1.5609 1.5609 1.4975 1.4975 1.3744 -DE/DX = 0.0004|-DE/DX = -0.0015|-DE/DX = 0.0004|-DE/DX = -0.0015|-DE/DX = -0.0014|-DE/DX = -0.0014|-DE/DX = -0.002|-DE/DX = -0.002|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 2 2 10 3 3 3 4 4 9 7 7 9 8 8 10 5 5 11 6 6 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 10 11 10 11 11 4 9 12 9 12 12 9 13 13 10 14 14 11 14 14 12 13 13 108.906 107.588 104.6 112.6134 110.4668 112.2594 108.9063 107.5877 104.5998 112.6142 110.4674 112.2581 122.3389 122.9966 114.6245 122.3396 122.9971 114.6211 114.9293 122.0643 123.0059 114.9298 122.065 123.0047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 1 1 1 2 2 2 11 11 11 1 1 2 2 10 10 3 3 4 4 9 9 7 7 9 9 8 8 10 10 5 5 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 4 12 3 4 12 3 4 12 7 13 7 13 7 13 8 14 8 14 8 14 5 14 5 14 6 13 6 13 6 12 6 176.7641 -63.2187 62.2165 -63.2193 56.7979 -177.767 62.2154 -177.7674 -52.3323 100.3712 -77.3913 -16.6684 165.569 -143.2687 38.9688 100.3393 -77.3647 -16.7008 165.5951 -143.3016 38.9943 -9.937 170.3184 167.809 -11.9356 -9.9043 170.3508 167.7828 -11.9621 -1.3471 178.3799 178.3797 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 316.78099999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,13.1,14.1/rA:14ClClClClClClO1O1CCC3C3C3C3/rB:;;;;;;;s1s2;s3s4s9;s7s9;s8s10;s5s11;s6s12s13;/rC:;;;;;;;;;;;;;; 0.000000 2.851203 0.000000 4.287615 3.316391 0.000000 3.316388 3.221150 2.851204 0.000000 4.538829 5.371856 4.796103 6.253048 0.000000 4.795984 6.253054 4.538963 5.371859 3.181835 0.000000 3.471012 2.873483 3.733080 5.034543 2.929815 5.052313 0.000000 3.733192 5.034576 3.470937 2.873481 5.052319 2.929791 5.348471 0.000000 1.768812 1.740618 2.695088 2.726510 4.062519 4.558566 2.418276 3.554115 0.000000 2.695087 2.726515 1.768814 1.740619 4.558580 4.062543 3.554068 2.418269 1.533980 0.000000 2.660438 2.700135 3.042439 4.112620 2.676322 4.083513 1.193245 4.165527 1.556149 2.534984 0.000000 3.042459 4.112633 2.660431 2.700133 4.083514 2.676322 4.165505 1.193247 2.534999 1.556148 2.989645 0.000000 3.218350 4.063251 3.373094 4.564886 1.689873 2.670799 2.388829 3.586655 2.548492 2.881425 1.501676 2.504809 0.000000 3.373024 4.564891 3.218425 4.063245 2.670803 1.689875 3.586644 2.388825 2.881417 2.548502 2.504808 1.501673 1.344352 0.000000 0.5119200 0.3443679 0.2757934 -100.74203 -18.82697 -18.82697 -10.06979 -10.06970 -10.06247 -10.06245 -10.02753 -10.02695 -9.24457 -9.24452 -9.23469 -9.23465 -9.22308 -9.22307 -7.07021 -7.07021 -7.06081 -7.06081 -7.05694 -7.05693 -7.05479 -7.05478 -7.04957 -7.04956 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1.42950 -0.82313 3.07844 -0.23712 -3.17997 -0.56717 0.68305 -2.95551 -0.66093 0.18016 0.32364 2.69678 0.71526 -4.01316 -2.01143 1.01006 -1.44407 -0.88781 0.54533 0.68349 0.46209 0.20200 0.40799 0.29156 0.07908 0.47574 0.57978 -0.03750 0.28563 -0.48119 0.07499 0.85713 0.64489 -0.94633 -0.34662 0.90848 -0.69964 1.02757 -1.52992 0.14962 0.92917 -2.12528 1.29533 -0.95324 0.50081 -0.01945 -2.03001 2.37143 -4.16352 -5.00205 1.37187 -0.55770 5.01378 -0.15396 2.44725 1.00845 -1.05788 2.80186 0.10033 0.11552 0.01143 0.04675 0.03443 -0.01796 0.03295 -0.02324 0.08633 0.27155 0.13402 0.31171 0.28421 -0.09767 -0.30936 -0.22695 -0.24083 0.36132 0.24925 -0.03474 -0.30341 0.11193 -0.35591 -0.55637 -0.21350 0.23518 -0.80467 0.15649 0.07058 0.53992 -0.09987 -0.25725 0.05773 -0.00590 -0.06144 0.02451 -0.07669 -0.11148 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00024 -0.00037 0.00117 -0.00050 -0.00172 -0.00032 -0.00136 0.00135 -0.00059 0.00026 -0.00027 -0.00136 0.00008 -0.00063 -0.00034 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-0.34674 0.18825 0.52874 -0.56401 0.07947 -0.47803 -0.05420 -0.19870 0.00998 0.28351 -0.37342 -0.08446 0.00958 -0.01128 0.02455 -0.00949 -0.13797 0.17438 -0.00248 -0.02663 -0.01049 -0.13598 -0.06798 -0.00755 0.00415 0.01343 0.03884 0.02252 -0.07809 0.07389 0.05048 0.00537 -0.01984 0.03974 0.04416 0.02876 -0.06974 0.08421 0.01573 -0.00387 -0.04927 0.03021 0.03728 0.01519 0.01079 0.00094 -0.00416 0.00846 0.00878 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74386 1.22397 0.97489 1.01032 1.09389 0.91174 1.80341 1.80300 1.78146 0.22672 0.22657 0.22907 0.93795 0.93459 0.65297 0.90811 0.90181 0.44355 0.74385 1.22398 0.97491 1.00992 1.09518 0.90814 1.78821 1.79759 1.80228 0.22821 0.22717 0.22657 0.74301 0.86500 0.92656 0.56901 0.77479 0.85721 0.74386 1.22397 0.97489 1.01032 1.09389 0.91174 1.80341 1.80300 1.78146 0.22672 0.22657 0.22907 0.93795 0.93459 0.65297 0.90811 0.90181 0.44355 0.74385 1.22398 0.97491 1.00992 1.09518 0.90814 1.78821 1.79759 1.80228 0.22821 0.22717 0.22657 0.74300 0.86500 0.92655 0.56901 0.77480 0.85720 0.74384 1.22400 0.97494 1.00907 1.10101 0.91554 1.78909 1.79812 1.80110 0.22761 0.22671 0.22712 0.75932 0.87609 0.90580 0.59582 0.77518 0.90616 0.74384 1.22400 0.97494 1.00907 1.10101 0.91554 1.78909 1.79812 1.80110 0.22761 0.22671 0.22712 0.75933 0.87608 0.90580 0.59582 0.77518 0.90616 1.13251 0.85908 0.98625 0.83901 1.34298 1.08948 0.95634 0.38840 0.17485 0.29277 1.13251 0.85908 0.98625 0.83901 1.34298 1.08948 0.95633 0.38840 0.17485 0.29278 1.17446 0.81366 0.70050 0.91124 0.86654 0.89200 0.79564 0.21191 0.19607 0.14928 1.17446 0.81366 0.70050 0.91124 0.86654 0.89200 0.79564 0.21191 0.19607 0.14927 1.17450 0.81370 0.78971 0.20958 0.89959 0.87387 0.73239 -0.09087 0.06778 0.11533 1.17450 0.81370 0.78971 0.20958 0.89959 0.87388 0.73238 -0.09089 0.06778 0.11534 1.17433 0.81380 0.74686 0.67070 0.84718 0.92796 0.84113 0.01359 -0.05022 0.23013 1.17433 0.81380 0.74686 0.67070 0.84718 0.92796 0.84113 0.01359 -0.05023 0.23013 -1.2943 0.0001 0.0002 1.2943 -116.1975 -131.7687 -117.7347 0.0001 -0.0001 2.9922 5.7028 -9.8684 4.1656 0.0001 -0.0001 2.9922 -38.0285 0.0011 -0.0098 -11.3879 -0.0001 -0.0027 -10.9265 -0.0014 -0.0015 -2.2180 -2518.1275 -1700.2727 -731.9760 -0.0067 0.0066 -0.0041 15.0830 0.0051 -14.8260 -657.0088 -569.3376 -395.4254 -14.3116 0.0013 -0.0023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.78099999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,13.1,14.1/rA:14ClClClClClClO1O1CCC3C3C3C3/rB:;;;;;;;s1s2;s3s4s9;s7s9;s8s10;s5s11;s6s12s13;/rC:;;;;;;;;;;;;;; 0.000000 3.039283 0.000000 4.503932 3.367210 0.000000 3.367225 3.366267 3.039289 0.000000 4.752467 5.560558 5.017182 6.475304 0.000000 5.017798 6.475286 4.751832 5.560589 3.272861 0.000000 3.535785 2.973575 3.966205 5.225396 2.994885 5.186662 0.000000 3.966596 5.225472 3.535480 2.973693 5.186665 2.994842 5.484777 0.000000 1.896851 1.838335 2.781374 2.815918 4.190230 4.697852 2.465004 3.668523 0.000000 2.781379 2.815906 1.896852 1.838334 4.697756 4.190132 3.668404 2.465001 1.540250 0.000000 2.743570 2.796902 3.199450 4.233490 2.774172 4.187089 1.247563 4.243092 1.560918 2.574930 0.000000 3.199439 4.233458 2.743559 2.796902 4.187064 2.774171 4.243028 1.247562 2.574900 1.560905 3.006109 0.000000 3.350129 4.166116 3.517873 4.688047 1.787873 2.773885 2.415324 3.655140 2.574281 2.920848 1.497509 2.524605 0.000000 3.518274 4.688032 3.349718 4.166140 2.773876 1.787873 3.655124 2.415319 2.920916 2.574212 2.524629 1.497498 1.374391 0.000000 0.4765621 0.3193207 0.2575957 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= 176 176 176 176 176 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 5886 NPrTT= 27316 LenC2= 4842 LenP2D= 14639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.08D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -3138.12617769469 -3137.31254780493 0.813629889766 -3137.88859178187 -0.576043976946 -3138.36268337085 -0.474091588976 -3138.35739914450 0.005284226347 -3138.36730034794 -0.009901203442 -3138.37363744372 -0.006337095778 -3138.37367590471 -0.000038460990 -3138.37369236314 -0.000016458433 -3138.37369357188 -0.000001208738 -3138.37392138586 -0.000227813979 -3138.37392157857 -0.000000192711 -3138.37392061057 0.000000968004 -3138.37392180842 -0.000001197856 -3138.37392183147 -0.000000023048 -3138.37392183176 -0.000000000285 -3138.37392183183 -0.000000000070 -3138.37392183175 0.000000000074 -3138.37392183 18 3.130647739953e+03 -1.096098997685e+04 2.932775553019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326667. IVT= 126866 IEndB= 126866 NGot= 939524096 MDV= 781572970 LenX= 781572970 LenY= 781537185 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.09207802e-01 4.38834050e-05 5.99821984e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 17 17 8 8 6 6 6 6 6 6 -0.005468722 -0.005998986 0.051833583 0.040260957 0.025369568 -0.016396944 -0.005466614 0.005999197 -0.051833091 0.040261004 -0.025368559 0.016399088 -0.045123550 0.027451736 -0.003221290 -0.045122153 -0.027452309 0.003223020 -0.001139874 0.078237029 -0.023309635 -0.001138854 -0.078237330 0.023302396 -0.021020560 -0.008194661 -0.022953237 -0.021020320 0.008194692 0.022951536 -0.001204990 -0.076965552 0.020001334 -0.001206183 0.076963818 -0.019995745 0.033695677 0.008707591 -0.000995741 0.033694181 -0.008706234 0.000994726 0.078237330 0.033327047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3138.41043063221 -3138.41164785546 -0.001217223251 -3138.41163893049 0.000008924970 -3138.41166367005 -0.000024739563 -3138.41167015223 -0.000006482173 -3138.41200941186 -0.000339259630 -3138.41200975608 -0.000000344219 -3138.41200920934 0.000000546736 -3138.41200982255 -0.000000613207 -3138.41200983471 -0.000000012160 -3138.41200983515 -0.000000000447 -3138.41200983528 -0.000000000126 -3138.41200983529 -0.000000000010 -3138.41200983535 -0.000000000065 -3138.41200984 14 3.129009670543e+03 -1.083533003481e+04 2.871035584624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326667. IVT= 126866 IEndB= 126866 NGot= 939524096 MDV= 781572970 LenX= 781572970 LenY= 781537185 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74389 1.22394 0.97521 1.01073 1.09868 0.91424 1.80319 1.80298 1.77987 0.22712 0.22697 0.22983 0.93073 0.92975 0.62442 0.93674 0.93063 0.49226 0.74388 1.22395 0.97523 1.01023 1.10136 0.90801 1.78751 1.79751 1.80128 0.22859 0.22743 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0.72081 -0.11673 0.05211 0.13106 1.17458 0.81378 0.79021 0.26016 0.88538 0.86502 0.72079 -0.11668 0.05207 0.13109 1.17449 0.81382 0.74423 0.72604 0.81648 0.90452 0.81581 0.01100 -0.06594 0.23069 1.17449 0.81382 0.74423 0.72607 0.81649 0.90452 0.81581 0.01106 -0.06590 0.23067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl O O C C C C C C 0.118831 0.180112 0.118841 0.180113 0.109027 0.109030 -0.096677 -0.096692 -0.563670 -0.563734 0.423627 0.423587 -0.171150 -0.171244 0.00000 -4.51609975e-01 5.73262644e-05 1.79405384e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1479 0.0001 0.0005 1.1479 -116.1167 -133.1520 -118.1391 -0.0001 0.0000 2.0104 6.3525 -10.6827 4.3302 -0.0001 0.0000 2.0104 -40.3735 0.0031 0.0022 -10.8825 -0.0016 -0.0015 -10.6317 -0.0006 0.0025 -3.0216 -2681.4679 -1812.0666 -788.6701 -0.0311 -0.0725 -0.0266 8.4856 -0.0734 -12.5531 -696.5558 -610.9165 -420.1168 -19.1016 -0.0261 -0.0086 0 -3138.4120098 4.667E-9 0.001048 4.7229609,-7.9423397,3.2193787,-0.0000847,0.,1.4947153 C01 [X(C6Cl6O2)] -0.45161 0.0000573 0.0001794 @ -0.000136985 -0.000058857 0.000410488 -0.001279956 -0.000652589 0.000389283 -0.000132848 0.000055537 -0.000409328 -0.001280859 0.000653733 -0.000387614 0.001156955 -0.000782629 0.000042523 0.001157363 0.000784340 -0.000044491 -0.000124790 -0.001907963 0.000624639 -0.000116275 0.001917664 -0.000581277 0.001899918 0.001010928 -0.000465631 0.001902839 -0.000999004 0.000487791 0.000421885 0.002143370 -0.001042673 0.000406879 -0.002175817 0.000937066 -0.001936892 0.000434179 0.000268806 -0.001937235 -0.000422891 -0.000229582 316.78099999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,13.1,14.1/rA:14ClClClClClClO1O1CCC3C3C3C3/rB:;;;;;;;s1s2;s3s4s9;s7s9;s8s10;s5s11;s6s12s13;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000247432 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6Cl6O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.78099999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,13.1,14.1/rA:14ClClClClClClO1O1CCC3C3C3C3/rB:;;;;;;;s1s2;s3s4s9;s7s9;s8s10;s5s11;s6s12s13;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10814.inp" -scrdir="/scratch/" chk=000247432-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 000247432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 35 16 16 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 3 0 0 0 0 0 0 0 0 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| 0.002177 0.001047 0.010473 0.004264 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.396374e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1696.8728672230 188 408 188 77 77 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.78099999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,13.1,14.1/rA:14ClClClClClClO1O1CCC3C3C3C3/rB:;;;;;;;s1s2;s3s4s9;s7s9;s8s10;s5s11;s6s12s13;/rC:;;;;;;;;;;;;;; 0.000000 3.039283 0.000000 4.503932 3.367210 0.000000 3.367224 3.366267 3.039289 0.000000 4.752466 5.560558 5.017182 6.475303 0.000000 5.017797 6.475286 4.751832 5.560588 3.272861 0.000000 3.535784 2.973576 3.966206 5.225396 2.994885 5.186661 0.000000 3.966596 5.225472 3.535480 2.973693 5.186664 2.994842 5.484777 0.000000 1.896850 1.838335 2.781374 2.815918 4.190230 4.697852 2.465005 3.668523 0.000000 2.781379 2.815906 1.896852 1.838334 4.697755 4.190132 3.668404 2.465001 1.540250 0.000000 2.743569 2.796902 3.199450 4.233489 2.774172 4.187089 1.247563 4.243092 1.560918 2.574930 0.000000 3.199439 4.233458 2.743558 2.796902 4.187063 2.774171 4.243028 1.247562 2.574900 1.560905 3.006109 0.000000 3.350129 4.166117 3.517873 4.688047 1.787873 2.773885 2.415324 3.655140 2.574281 2.920848 1.497510 2.524605 0.000000 3.518274 4.688032 3.349718 4.166139 2.773876 1.787874 3.655124 2.415319 2.920915 2.574211 2.524629 1.497498 1.374390 0.000000 C6Cl6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.78099999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,1,2,3,4,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,13.1,14.1/rA:14ClClClClClClO1O1CCC3C3C3C3/rB:;;;;;;;s1s2;s3s4s9;s7s9;s8s10;s5s11;s6s12s13;/rC:;;;;;;;;;;;;;; 0.4765622 0.3193207 0.2575957 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= 5886 NPrTT= 27316 LenC2= 4842 LenP2D= 14639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.08D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -3138.14206118716 -3136.67939621324 1.462664973913 -3137.66536082570 -0.985964612455 -3138.38815547383 -0.722794648133 -3138.38142616532 0.006729308510 -3138.40976084384 -0.028334678525 -3138.41152194129 -0.001761097445 -3138.41166146410 -0.000139522815 -3138.41167423788 -0.000012773771 -3138.41168261998 -0.000008382108 -3138.41200662117 -0.000324001184 -3138.41200649393 0.000000127240 -3138.41200577201 0.000000721921 -3138.41200704404 -0.000001272030 -3138.41200707525 -0.000000031215 -3138.41200707635 -0.000000001103 -3138.41200707644 -0.000000000085 -3138.41200707648 -0.000000000041 -3138.41200707648 -0.000000000004 -3138.41200708 19 3.129009652673e+03 -1.083533017983e+04 2.871035652860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326963. IVT= 127162 IEndB= 127162 NGot= 939524096 MDV= 781572674 LenX= 781572674 LenY= 781536889 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= 17766 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161204589. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.90D-14 2.22D-09 XBig12= 6.98D+02 2.01D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.90D-14 2.22D-09 XBig12= 2.93D+02 2.94D+00. 42 vectors produced by pass 2 Test12= 1.90D-14 2.22D-09 XBig12= 1.61D+00 2.60D-01. 42 vectors produced by pass 3 Test12= 1.90D-14 2.22D-09 XBig12= 4.75D-03 9.92D-03. 42 vectors produced by pass 4 Test12= 1.90D-14 2.22D-09 XBig12= 3.83D-06 3.00D-04. 26 vectors produced by pass 5 Test12= 1.90D-14 2.22D-09 XBig12= 2.06D-09 7.66D-06. 3 vectors produced by pass 6 Test12= 1.90D-14 2.22D-09 XBig12= 5.35D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 1.90D-14 2.22D-09 XBig12= 9.05D-16 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 241 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.292 -0.001 149.061 -0.003 12.752 101.523 266.493 -0.001 416.559 -0.012 68.851 220.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT679.300S 2018-01-26T04:08:25.000+01:00 -100.76554 -100.76554 -100.75462 -100.75462 -100.74773 -100.74773 -18.83191 -18.83191 -10.09059 -10.09051 -10.07444 -10.07442 -10.04677 -10.04634 -9.24400 -9.24395 -9.23293 -9.23289 -9.22619 -9.22619 -7.07049 -7.07048 -7.05961 -7.05961 -7.05645 -7.05644 -7.05446 -7.05445 -7.05337 -7.05337 -7.04468 -7.04468 -7.04446 -7.04446 -7.03782 -7.03782 -7.03713 -7.03712 -1.03440 -1.03187 -0.90571 -0.88036 -0.83858 -0.83275 -0.79532 -0.79292 -0.76850 -0.70184 -0.68936 -0.60339 -0.59597 -0.53814 -0.50046 -0.49126 -0.46791 -0.45899 -0.44918 -0.44338 -0.43183 -0.41750 -0.41713 -0.39607 -0.37187 -0.34063 -0.33957 -0.33349 -0.32593 -0.32461 -0.31888 -0.31240 -0.31125 -0.30091 -0.29670 -0.29572 -0.28222 -0.27870 -0.27471 -0.19171 -0.15094 -0.11690 -0.09334 -0.08995 -0.06918 -0.06565 -0.01368 0.00055 0.07238 0.08846 0.13699 0.15202 0.16712 0.17978 0.22118 0.23068 0.26095 0.27148 0.27951 0.30407 0.31578 0.32038 0.32251 0.33522 0.34772 0.37660 0.37973 0.40518 0.41961 0.42965 0.44738 0.44869 0.46802 0.47031 0.47764 0.53195 0.55950 0.57144 0.57881 0.58982 0.60727 0.61850 0.63000 0.64354 0.65090 0.65320 0.66316 0.66698 0.69549 0.71098 0.71519 0.74243 0.75959 0.76685 0.77921 0.79485 0.82414 0.83082 0.85034 0.88597 0.91099 0.93093 0.95052 0.95684 0.97853 1.05733 1.07250 1.09689 1.13861 1.18289 1.58139 1.65999 5.79954 5.80454 5.81207 5.81661 5.82599 5.82964 5.83764 5.84521 5.85818 5.86358 5.86706 5.87572 5.88328 5.89199 5.89865 5.90984 5.92222 5.92245 8.54205 8.62730 8.67023 8.74834 8.78482 8.86526 22.22069 22.44518 22.48142 22.50377 22.52089 22.62950 41.45585 41.49049 217.41519 217.50447 217.55323 217.63635 217.69100 217.78111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl O O C C C C C C 0.118835 0.180109 0.118845 0.180111 0.109026 0.109029 -0.096671 -0.096686 -0.563653 -0.563717 0.423594 0.423555 -0.171142 -0.171235 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl O O C C C C C C 0.118835 0.180109 0.118845 0.180111 0.109026 0.109029 -0.096671 -0.096686 -0.563653 -0.563717 0.423594 0.423555 -0.171142 -0.171235 0.00000 4.51652014e-01 -8.88490809e-05 2.14100241e-04 1.53291687e+02 -8.53864328e-04 1.49061119e+02 -3.45264700e-03 1.27515468e+01 1.01523222e+02 -0.0027 -0.0007 0.0020 3.4180 8.0050 10.3403 49.8924 55.7749 82.5734 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 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 49.8840 55.7682 82.5647 119.6889 143.7497 147.7285 181.5655 189.4518 195.5885 214.6827 223.1642 265.7811 284.4149 306.6548 316.7188 326.1959 351.2411 422.5259 434.5277 471.7491 597.8697 643.1822 670.4163 690.1440 728.9650 750.4665 813.0315 849.1926 898.0491 995.1314 1085.0596 1128.9713 1175.0998 1548.7687 1613.4027 1614.4407 21.9848 32.7804 21.7911 26.7404 26.6310 25.3177 34.1001 34.5634 26.8642 29.2264 22.3697 16.3093 29.2249 21.0434 19.4612 25.1183 20.2515 21.9406 14.4604 13.0174 13.9604 13.8772 12.9982 12.6863 12.3802 13.0328 12.1502 12.9186 12.7148 12.1342 12.0753 12.1169 12.0291 12.0101 13.2360 13.2018 0.0322 0.0601 0.0875 0.2257 0.3242 0.3255 0.6623 0.7309 0.6055 0.7936 0.6564 0.6788 1.3929 1.1659 1.1502 1.5747 1.4720 2.3078 1.6087 1.7068 2.9401 3.3824 3.4421 3.5601 3.8761 4.3246 4.7320 5.4888 6.0417 7.0798 8.3764 9.0993 9.7866 16.9734 20.2999 20.2734 1.1496 0.0001 0.1454 1.3995 1.0717 1.9628 0.0180 0.0848 0.0826 0.2870 0.3553 1.0283 0.1930 0.9091 0.3284 0.0319 3.0146 7.7598 0.2548 0.3509 90.9733 147.7312 39.1827 4.3243 31.2377 5.0568 20.9133 32.3948 8.4996 130.4477 19.1793 33.3855 108.9260 142.1845 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