Gaussian 09 GINC-KIMIK2125 CBGUSER 000029426 EM64L-G09RevD.01 3-May-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 353.3041399999999 0 1 AuxInfo=1/0/N:8,6,7,5,3,2,1,4/CRV:3.3,4.3/rA:13IIClOC3CC3CHHHHH/rB:;;;s1;s4s5;s2s5;s3s7;s6;s6;s8;s8;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26793.inp" -scrdir="/scratch/" chk=000029426.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029426 1 2 3 4 5 6 7 8 9 10 11 12 13 127 127 35 16 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 3 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 5 6 6 7 8 8 5 7 8 6 13 6 7 9 10 8 11 12 2.1253 2.1266 1.7788 1.4216 0.9724 1.5145 1.3564 1.0935 1.0959 1.5134 1.0927 1.0952 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 6 1 1 6 4 4 4 5 5 9 2 2 5 3 3 3 7 7 11 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 13 6 7 7 5 9 10 9 10 10 5 8 8 7 11 12 11 12 12 107.0847 112.3181 124.0733 123.5751 109.2529 108.8854 108.5552 112.7405 111.4548 105.8144 123.9561 112.5738 123.4165 110.5018 108.1023 107.6988 113.152 111.6147 105.4866 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 13 13 13 1 1 1 7 7 7 1 1 6 6 2 2 2 5 5 5 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 5 9 10 4 9 10 4 9 10 2 8 2 8 3 11 12 3 11 12 -179.388 57.0914 -57.6579 87.9882 -150.8041 -31.974 -89.9812 31.2265 150.0566 -174.8766 2.2626 2.8555 179.9947 87.2045 -151.4181 -32.6155 -90.2259 31.1515 149.9541 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 60 100 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 13 13 13 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= 1830 NPrTT= 8408 LenC2= 1755 LenP2D= 6114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 100 RedAO= T EigKep= 3.37D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00412 0.00514 0.01604 0.02225 0.02486 0.05859 0.07090 0.07235 0.07381 0.11999 0.12457 0.13458 0.14556 0.15493 0.16173 0.16561 0.19034 0.22554 0.25004 0.25283 0.27434 0.29297 0.31227 0.33126 0.34127 0.34360 0.34552 0.35591 0.39170 0.42330 0.54307 0.58313 RFO step: Lambda=-1.51980796D-07. 1 2 0.00107374 0.00000065 0.00000080 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 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 D16 D17 D18 D19 4.13893 4.11106 3.59632 2.76508 1.87770 2.87140 2.56947 2.08112 2.09751 2.82749 2.07804 2.07467 1.90746 1.93316 2.08546 2.26441 1.97837 1.82701 1.94115 1.90831 1.90348 1.90308 2.08867 1.96455 2.22993 1.94113 1.83058 1.82462 1.95231 1.96565 1.94083 -1.10902 3.09590 1.04321 1.17075 -3.08152 -1.00204 -1.95195 0.07896 2.15844 -3.09071 0.04185 0.03059 -3.12003 1.38744 -2.85521 -0.65418 -1.74566 0.29487 2.49590 -0.00002 -0.00002 0.00001 0.00018 -0.00010 -0.00002 0.00003 -0.00004 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00008 -0.00009 -0.00002 0.00004 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00011 -0.00016 -0.00007 0.00036 -0.00014 -0.00013 0.00006 -0.00002 -0.00012 0.00005 0.00001 -0.00003 0.00015 0.00011 -0.00011 -0.00001 -0.00008 -0.00041 0.00014 0.00025 0.00022 -0.00015 0.00015 0.00009 -0.00024 0.00015 0.00008 -0.00002 -0.00007 -0.00016 0.00004 -0.00155 -0.00155 -0.00121 -0.00051 -0.00090 -0.00081 -0.00020 -0.00059 -0.00049 0.00067 0.00075 0.00034 0.00042 0.00099 0.00115 0.00102 0.00092 0.00107 0.00094 -0.00013 -0.00012 0.00008 0.00034 -0.00006 -0.00017 0.00007 -0.00005 -0.00005 0.00008 -0.00004 0.00000 -0.00022 -0.00001 0.00017 -0.00015 0.00025 -0.00032 -0.00032 0.00019 0.00001 0.00020 -0.00019 0.00007 0.00011 0.00004 -0.00004 -0.00009 0.00005 0.00001 0.00002 0.00060 0.00044 0.00055 0.00025 0.00012 0.00048 -0.00045 -0.00058 -0.00022 -0.00013 -0.00065 0.00063 0.00010 0.00046 0.00046 0.00054 0.00096 0.00096 0.00104 -0.00023 -0.00029 0.00000 0.00070 -0.00020 -0.00029 0.00013 -0.00007 -0.00017 0.00012 -0.00003 -0.00003 -0.00007 0.00010 0.00006 -0.00016 0.00018 -0.00074 -0.00018 0.00044 0.00023 0.00005 -0.00004 0.00016 -0.00013 0.00019 0.00004 -0.00011 -0.00002 -0.00015 0.00006 -0.00095 -0.00111 -0.00065 -0.00026 -0.00078 -0.00032 -0.00065 -0.00117 -0.00072 0.00055 0.00010 0.00097 0.00052 0.00145 0.00161 0.00155 0.00187 0.00203 0.00198 4.13869 4.11078 3.59632 2.76578 1.87750 2.87111 2.56960 2.08105 2.09735 2.82762 2.07801 2.07464 1.90739 1.93326 2.08553 2.26425 1.97855 1.82627 1.94097 1.90875 1.90371 1.90313 2.08863 1.96471 2.22980 1.94132 1.83062 1.82451 1.95229 1.96550 1.94089 -1.10997 3.09479 1.04256 1.17050 -3.08230 -1.00237 -1.95260 0.07779 2.15772 -3.09016 0.04195 0.03156 -3.11951 1.38889 -2.85360 -0.65263 -1.74379 0.29691 2.49788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000039 0.003741 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.144251e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 4 5 5 6 6 7 8 8 5 7 8 6 13 6 7 9 10 8 11 12 2.1902 2.1755 1.9031 1.4632 0.9936 1.5195 1.3597 1.1013 1.11 1.4962 1.0996 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 6 1 1 6 4 4 4 5 5 9 2 2 5 3 3 3 7 7 11 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 13 6 7 7 5 9 10 9 10 10 5 8 8 7 11 12 11 12 12 109.2894 110.762 119.4882 129.7413 113.3521 104.6798 111.2199 109.3382 109.0614 109.0387 119.6721 112.5604 127.7658 111.2188 104.8846 104.5431 111.859 112.6233 111.2016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D15 D16 D17 D18 13 13 13 1 1 1 7 7 7 1 1 6 6 2 2 2 5 5 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 5 9 10 4 9 10 4 9 10 2 8 2 8 3 11 12 3 11 -63.5422 177.3821 59.7718 67.0792 -176.5582 -57.4128 -111.8384 4.5242 123.6695 -177.0848 2.3981 1.7526 -178.7646 79.4944 -163.5915 -37.482 -100.019 16.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 353.3041399999999 AuxInfo=1/0/N:8,6,7,5,3,2,1,4/CRV:3.3,4.3/rA:13IIClOC3CC3CHHHHH/rB:;;;s1;s4s5;s2s5;s3s7;s6;s6;s8;s8;s4;/rC:;;;;;;;;;;;;; 0.000000 5.132801 0.000000 4.056625 3.877030 0.000000 3.642441 3.852178 5.009637 0.000000 2.125288 3.095866 3.519478 2.394688 0.000000 3.042225 3.419646 4.839757 1.421617 1.514487 0.000000 3.096259 2.126560 2.709287 3.247886 1.356405 2.530935 0.000000 3.417436 3.046873 1.778820 4.593758 2.528077 3.942203 1.513386 0.000000 3.984340 2.978949 5.303883 2.054975 2.183943 1.093452 2.750746 4.241301 0.000000 2.985811 4.429285 5.643363 2.052652 2.169944 1.095853 3.379273 4.664841 1.746321 0.000000 2.977795 3.992981 2.359235 5.038072 2.753248 4.245509 2.187373 1.092674 4.666356 4.747175 0.000000 4.424115 2.999088 2.355468 5.394386 3.377904 4.667924 2.170466 1.095209 4.746485 5.419544 1.741404 0.000000 4.416170 4.414738 5.962487 0.972373 3.230371 1.943895 4.090194 5.497667 2.266710 2.266539 5.939601 6.244192 0.000000 0.9162897 0.2856361 0.2350155 -9.96768 -9.17626 -7.00226 -6.98794 -6.98759 -0.96077 -0.81578 -0.76018 -0.68903 -0.65157 -0.63525 -0.59770 -0.48913 -0.48143 -0.45011 -0.44220 -0.40371 -0.38327 -0.37956 -0.33277 -0.30748 -0.29526 -0.26863 -0.26068 -0.25515 -0.25129 -0.24334 -0.22618 -0.22037 -0.10704 -0.07896 -0.04420 0.00759 0.02210 0.03523 0.03884 0.04103 0.05306 0.05613 0.07185 0.11337 0.13279 0.13986 0.15570 0.16934 0.17774 0.19167 0.26290 0.26423 0.28713 0.29941 0.31054 0.32686 0.35932 0.37363 0.40727 0.41383 0.43135 0.44878 0.52073 0.60667 0.62242 0.64019 0.70509 0.71024 0.72509 0.75097 0.75598 0.77430 0.78692 0.82237 0.83276 0.86971 0.91646 0.95310 0.99398 1.02981 1.06221 1.09122 1.11322 1.20823 1.27997 1.65540 5.90059 5.90359 5.91236 8.67202 12.67041 13.45520 22.31853 22.54760 22.56154 22.67811 41.47173 217.55650 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69585 -18.76963 -9.97889 -9.97479 -9.96773 -9.96768 -9.17626 -7.00226 -6.98794 -6.98759 -0.96077 -0.81578 -0.76018 -0.68903 -0.65157 -0.63525 -0.59770 -0.48913 -0.48143 -0.45011 -0.44220 -0.40371 -0.38327 -0.37956 -0.33277 -0.30748 -0.29526 -0.26863 -0.26068 -0.25515 -0.25129 -0.24334 -0.22618 -0.22037 -0.10704 -0.07896 -0.04420 0.00759 0.02210 0.03523 0.03884 0.04103 0.05306 0.05613 0.07185 0.11337 0.13279 0.13986 0.15570 0.16934 0.17774 0.19167 0.26290 0.26423 0.28713 0.29941 0.31054 0.32686 0.35932 0.37363 0.40727 0.41383 0.43135 0.44878 0.52073 0.60667 0.62242 0.64019 0.70509 0.71024 0.72509 0.75097 0.75598 0.77430 0.78692 0.82237 0.83276 0.86971 0.91646 0.95310 0.99398 1.02981 1.06221 1.09122 1.11322 1.20823 1.27997 1.65540 5.90059 5.90359 5.91236 8.67202 12.67041 13.45520 22.31853 22.54760 22.56154 22.67811 41.47173 217.55650 0.00000 0.00003 -0.00010 0.00014 -0.00003 -0.00008 -0.00002 0.00000 -0.00001 -0.00004 0.00637 0.03985 -0.12525 -0.23238 0.28108 0.30422 0.09830 -0.08229 -0.09204 -0.09838 -0.09111 -0.00035 -0.03113 0.05636 -0.06361 0.00872 -0.00926 0.00460 -0.00026 0.00113 -0.00255 0.00085 0.00742 0.00257 -0.12129 -0.02369 -0.12636 0.00264 -0.00746 -0.03276 -0.02332 0.00575 -0.02935 0.00439 0.00857 -0.00373 -0.00091 -0.00218 -0.02923 -0.10096 0.04000 -0.03716 -0.02319 0.04633 -0.08615 0.03073 -0.00963 -0.02968 -0.03889 -0.00711 -0.00248 -0.09781 -0.12479 0.09905 0.02769 -0.01690 -0.02306 0.02379 0.00126 -0.01839 -0.02071 0.02749 -0.02932 0.00091 0.00202 0.00247 -0.02763 -0.00591 0.01697 -0.00084 0.02447 0.02560 0.00134 -0.03089 0.00214 -0.07789 0.03920 0.00580 0.00374 -0.00223 0.00471 -0.02033 -1.30521 -1.36587 0.01646 0.01084 0.01411 -0.03971 -0.00591 0.00125 0.00004 0.00004 0.00086 -0.00068 0.00051 0.00054 0.00110 -0.00019 -0.00026 0.00002 0.00140 0.01039 -0.06809 -0.20821 0.26871 0.29771 0.12105 -0.10249 -0.11547 -0.11516 -0.09958 -0.01045 -0.04977 0.08393 -0.11120 0.02763 -0.02082 0.01612 0.01035 -0.00980 -0.01048 0.01301 0.04493 -0.00779 -0.31359 -0.05799 -0.44476 0.01064 -0.05799 -0.06772 -0.11208 -0.02106 -0.13973 0.02276 0.09982 -0.13883 -0.09055 -0.33329 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-0.05947 -1.40470 -0.92394 0.93970 -0.41048 -1.02945 0.59743 -1.56197 -0.16798 0.26963 0.97222 0.78587 -0.78792 0.26118 -0.34473 -0.32729 0.02508 -0.30762 0.20306 -0.13383 0.01280 -0.00519 -0.23721 -0.65004 -0.20421 0.70919 -0.15777 0.00148 0.28194 0.66645 0.60801 -1.33220 0.74263 0.15616 -1.03236 -0.22683 -1.88985 -1.27900 -0.86925 0.94998 0.66726 0.31149 0.00734 0.20374 0.07498 0.01480 -0.50059 -0.04614 -0.07955 0.02011 -0.13583 -0.09269 0.00105 0.00650 -0.00001 0.00001 -0.00018 -0.00010 -0.00024 -0.00020 -0.00029 0.00003 0.00000 -0.00016 0.00022 0.05423 0.01190 0.03359 0.04186 -0.04114 0.11315 0.04995 0.04663 0.03676 -0.15538 -0.09443 -0.07648 -0.12942 -0.02531 0.05751 0.03276 0.02724 0.07373 -0.02714 0.08806 0.03591 -0.00564 -0.01212 0.02839 -0.02752 -0.03687 -0.02469 0.00110 -0.00228 0.00761 -0.02310 -0.00748 0.00698 0.01507 -0.03613 -0.05690 0.02466 0.04888 0.08486 0.09961 0.03992 0.06256 0.00780 0.10591 -0.04471 0.01241 0.03245 0.00650 -0.05800 0.02105 0.03458 -0.06848 0.04443 -0.02148 -0.09292 -0.09684 -0.06724 -0.10548 0.11469 0.01663 -0.05043 -0.04453 0.03971 0.17646 -0.00371 -0.15066 0.12703 -0.01334 -0.14237 0.28929 0.33178 -0.79857 -0.85526 0.40119 -0.46490 -0.50768 -0.10399 0.01210 0.01805 0.00235 0.02443 0.10630 0.01168 0.01457 0.00004 0.01197 -0.00078 -0.00073 0.00450 0.00001 0.00002 -0.00001 0.00006 0.00403 0.00147 0.00021 -0.00047 -0.00009 0.00215 -0.00156 -0.02199 -0.00535 0.01779 0.00525 -0.00694 0.01656 0.00663 0.02167 0.00287 -0.05414 -0.08331 -0.03502 -0.06538 -0.00544 0.06023 0.03366 0.07687 0.11335 -0.06776 0.12336 0.03247 -0.02717 -0.02675 0.03601 -0.00021 -0.15157 -0.13207 0.05873 -0.02153 0.21864 -0.13891 0.08644 -0.01191 0.28118 -0.51619 -0.96408 -0.28448 0.36862 1.36379 1.60058 0.60668 0.51601 0.25645 1.04332 -0.35146 -0.12840 0.12233 0.70892 -0.75444 -0.44441 0.52225 -0.63534 0.42380 -0.48428 0.03897 0.11487 0.01596 -0.26606 0.49037 -0.11441 -0.14717 0.14207 -0.05004 -0.01838 -0.26736 0.81715 -1.53855 0.47673 0.09973 -1.22080 0.24086 2.05449 1.39234 -0.42267 0.55467 0.78222 0.19458 -0.11132 -0.17935 0.05836 -0.03255 -0.48885 -0.33298 -0.06452 0.00684 -0.17453 -0.03404 -0.00091 -0.00343 0.00000 0.00023 -0.00001 0.00011 0.00001 0.00006 -0.00001 -0.00001 -0.00002 -0.00003 0.13602 -0.01384 0.04679 0.04945 0.08308 0.02135 -0.06969 -0.11705 0.16838 0.05321 -0.03623 0.03160 0.01534 0.01310 0.01857 0.08725 -0.12436 0.00822 -0.00896 0.00589 -0.01403 0.01844 -0.00743 -0.01755 -0.00601 0.04685 -0.01976 0.03814 -0.04692 -0.00829 -0.02709 -0.03354 0.05890 -0.01412 0.09379 -0.01681 -0.04440 0.09779 -0.05675 0.03550 -0.07045 -0.00153 -0.00153 0.01172 -0.01624 0.01273 -0.03045 0.02235 0.01167 0.04997 -0.01663 -0.04087 0.01466 0.03333 -0.02219 0.04521 0.09367 -0.33104 -0.18025 0.00113 -0.01365 0.01191 -0.05160 0.06524 0.02482 -0.07010 -0.09301 0.28234 1.12820 -0.51930 0.20376 0.08535 0.09087 0.09365 -0.26448 0.16257 -0.06489 -0.60021 0.00495 0.00228 0.00374 0.00005 -0.00972 -0.00520 -0.00310 -0.00033 0.00011 -0.00466 -0.02380 0.00010 0.00001 0.00088 0.00071 0.00161 0.00034 0.00046 0.00029 -0.00009 0.00008 -0.00001 0.00329 -0.00729 0.01937 0.02297 0.03380 0.00714 -0.03529 -0.07010 0.10464 0.03165 -0.02712 0.02109 0.02276 0.01948 -0.00367 0.06793 -0.07149 0.00988 -0.00531 -0.00596 -0.02377 0.02380 -0.00784 -0.03004 -0.00492 0.13762 0.00304 0.30276 -0.41671 -0.05670 -0.16864 -0.31772 0.42862 -0.05361 0.84294 -0.13770 -0.54321 0.88624 -0.69506 0.44375 -0.59171 0.00772 -0.06883 0.05083 -0.16518 0.10915 -0.20737 -0.51680 -0.05170 0.42111 -0.01291 0.30091 0.16623 0.21289 0.09360 -0.12102 -0.03439 -0.00361 -0.23643 -0.00389 0.13296 -0.20255 -0.11574 -0.06492 0.21785 0.04109 -1.14296 -0.99811 -1.16188 1.11847 0.26622 0.08417 -0.09682 0.09393 -0.38950 -0.02372 -0.45362 0.04619 -0.01032 0.00561 0.01037 -0.02041 -0.14483 -0.01583 -0.07150 0.00095 0.01381 -0.03653 -0.04251 -0.00344 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.03715 0.96592 1.07706 0.69685 1.05766 0.82471 0.28127 0.83567 0.03202 0.01649 0.02688 1.03696 0.96461 1.07560 0.69459 1.06044 0.82485 0.28061 0.83609 0.03276 0.01488 0.02692 0.74383 1.22404 0.97388 1.01194 1.08739 0.91243 1.80037 1.80271 1.78523 0.22773 0.22736 0.22849 0.89096 0.92282 0.70384 0.91251 0.94357 0.55960 1.13232 0.85950 0.94677 0.90051 1.10183 1.30943 1.04683 0.31446 0.47799 0.31302 1.17457 0.81396 0.74893 0.59273 0.92397 0.77329 0.81046 0.10393 -0.06116 0.26212 1.17433 0.81422 0.74679 0.62361 0.89959 0.96322 0.76442 0.17368 0.19523 0.03895 1.17458 0.81401 0.74538 0.57984 0.91508 0.77429 0.81656 0.06629 -0.06068 0.27567 1.17430 0.81410 0.72697 0.82159 0.89005 0.97345 0.80026 0.17281 0.25836 0.08391 0.51861 0.24763 0.52073 0.25238 0.50862 0.19058 0.51064 0.19240 0.49780 0.14560 2.0987 -0.8523 -3.0169 3.7726 -74.3090 -78.2860 -87.1833 -2.7148 2.5653 -1.1468 5.6171 1.6401 -7.2572 -2.7148 2.5653 -1.1468 91.6983 -10.8512 9.3667 19.6034 -18.4657 -4.6577 11.9929 -2.7719 1.6738 -0.7135 -1161.7983 -1465.3307 -319.0954 -154.5045 104.3090 -77.4428 -13.1537 50.1153 -7.0223 -479.8268 -258.1775 -336.9843 -17.1426 23.0299 -45.3897 0 0 0 0 0 0 0 0 0 0 0 0 0 353.3041399999999 AuxInfo=1/0/N:8,6,7,5,3,2,1,4/CRV:3.3,4.3/rA:13IIClOC3CC3CHHHHH/rB:;;;s1;s4s5;s2s5;s3s7;s6;s6;s8;s8;s4;/rC:;;;;;;;;;;;;; 0.000000 5.172943 0.000000 4.367442 3.873257 0.000000 3.482332 4.370261 5.500095 0.000000 2.190225 3.083857 3.751413 2.492469 0.000000 3.076586 3.483986 5.077347 1.463219 1.519481 0.000000 3.094795 2.175481 2.814549 3.571590 1.359707 2.607560 0.000000 3.431943 3.077192 1.903091 4.876187 2.565053 4.009208 1.496245 0.000000 4.074482 2.856737 5.295010 2.042193 2.151720 1.101282 2.754692 4.249180 0.000000 3.169782 4.270059 5.899716 2.132768 2.154627 1.109956 3.313516 4.607970 1.800643 0.000000 2.864821 4.064567 2.430251 5.114044 2.756174 4.268078 2.161753 1.099650 4.739101 4.684591 0.000000 4.397936 3.067900 2.424123 5.731555 3.389973 4.724719 2.169758 1.097869 4.781540 5.260871 1.813220 0.000000 2.999654 5.107181 5.642461 0.993637 2.718430 2.022101 3.935215 5.065271 2.880593 2.404835 5.103220 6.015349 0.000000 0.8472231 0.2783403 0.2257137 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1830 NPrTT= 8408 LenC2= 1747 LenP2D= 6067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 100 RedAO= T EigKep= 3.10D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -713.019228709319 -713.005527640907 0.013701068412 -713.111453627448 -0.105925986541 -713.108937776593 0.002515850855 -713.114032574071 -0.005094797478 -713.117745196302 -0.003712622231 -713.117775198987 -0.000030002685 -713.117778670962 -0.000003471975 -713.117779080991 -0.000000410029 -713.117779119621 -0.000000038631 -713.117779121136 -0.000000001515 -713.117779121381 -0.000000000245 -713.117779121382 -0.000000000001 -713.117779121389 -0.000000000007 -713.117779121 14 6.951295399611e+02 -2.415803018257e+03 6.371506957712e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727295. IVT= 49976 IEndB= 49976 NGot= 4160749568 MDV= 4147945818 LenX= 4147945818 LenY= 4147935377 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.25695487e-01 -3.35321414e-01 -1.18694426e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 53 53 17 8 6 6 6 6 1 1 1 1 1 -0.003197540 0.007985279 0.000484756 0.002823123 -0.008207541 0.000666080 -0.018461573 0.008081504 0.037867231 -0.006933926 0.002742476 0.031248093 0.015088989 -0.019758032 -0.004231824 0.001329750 0.006245831 -0.015416073 -0.012140016 0.020561584 -0.006198043 0.009679204 -0.012896006 -0.032216417 -0.010107143 -0.009183104 -0.009769577 0.000966615 0.009446688 -0.009382384 0.006943056 0.006960226 -0.000246199 -0.001241971 -0.005262199 0.000245345 0.015251433 -0.006716707 0.006949011 0.037867231 0.013160863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.135117671397 -713.135124784331 -0.000007112934 -713.135124241871 0.000000542460 -713.135125040205 -0.000000798334 -713.135125041494 -0.000000001289 -713.135125046874 -0.000000005379 -713.135125046924 -0.000000000050 -713.135125046913 0.000000000011 -713.135125046924 -0.000000000011 -713.135125047 9 6.947282371928e+02 -2.394627085212e+03 6.266334070573e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727295. IVT= 49976 IEndB= 49976 NGot= 4160749568 MDV= 4147945818 LenX= 4147945818 LenY= 4147935377 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= 5050 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697897 -18.780483 -9.993257 -9.991465 -9.983827 -9.980300 -9.176202 -7.002539 -6.988191 -6.987896 -0.948872 -0.803626 -0.756999 -0.691360 -0.663806 -0.643306 -0.609179 -0.504858 -0.471825 -0.449047 -0.442524 -0.408741 -0.387542 -0.378343 -0.334536 -0.320797 -0.293800 -0.273308 -0.266202 -0.263211 -0.256451 -0.251631 -0.242719 -0.231941 -0.125741 -0.100405 -0.057300 -0.017038 0.014168 0.024528 0.030038 0.039030 0.045023 0.051883 0.064617 0.106868 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.03935 0.96344 1.05718 0.71285 1.05449 0.82472 0.32618 0.84516 0.02728 0.01423 0.02420 1.03868 0.96380 1.06666 0.69316 1.06253 0.82238 0.30255 0.84458 0.02702 0.01244 0.02509 0.74385 1.22401 0.97428 1.01204 1.08826 0.92174 1.79812 1.80311 1.78560 0.22822 0.22769 0.22909 0.85858 0.92371 0.70045 0.89322 0.97747 0.63006 1.13240 0.85945 0.95175 0.90797 1.26848 1.08969 1.06743 0.47848 0.31726 0.33173 1.17470 0.81388 0.75918 0.55722 0.93296 0.73565 0.79765 0.06888 0.02988 0.26580 1.17440 0.81421 0.74479 0.64019 0.85121 0.96340 0.78263 0.13725 0.18827 0.06455 1.17461 0.81399 0.74853 0.56774 0.91562 0.76226 0.81624 0.03444 -0.00708 0.26918 1.17443 0.81408 0.73117 0.82461 0.87475 0.96412 0.76267 0.16929 0.21202 0.11945 0.50750 0.25033 0.51012 0.25538 0.50364 0.21071 0.50673 0.19410 0.48370 0.16686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I I Cl O C C C C H H H H H 0.110909 0.141120 -0.019497 -0.404633 -0.135811 -0.360893 -0.095527 -0.646600 0.242167 0.234496 0.285650 0.299174 0.349445 0.00000 3.26493201e-01 5.12862862e-01 -1.12499241e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8299 1.3036 -2.8594 3.2503 -85.0770 -78.9814 -86.0136 4.3078 2.1349 2.7016 -1.7197 4.3759 -2.6563 4.3078 2.1349 2.7016 52.4545 13.1591 16.0006 13.8542 19.2937 -11.5157 12.8286 9.4391 0.8355 10.2638 -1545.3486 -1403.7538 -340.3616 -122.4592 52.3462 -126.1015 -63.9450 36.2273 -80.3382 -513.3303 -295.8892 -330.6425 -5.1516 18.2643 -50.3815 0 -713.135125 5.47E-9 6.893E-5 -1.2785248,3.2534003,-1.9748755,3.2027394,1.5872225,2.0085751 C01 [X(C4H5Cl1I2O1)] 0.3264932 0.5128629 -1.1249924 @ -0.000007451 -0.000019297 0.000018142 0.000022760 0.000018484 -0.000022472 -0.000013249 -0.000016129 0.000009203 0.000120614 0.000045900 0.000174639 0.000046565 0.000052265 0.000029237 -0.000167703 0.000058752 -0.000263115 -0.000020382 -0.000061076 -0.000049826 -0.000004971 0.000029216 0.000009250 0.000060134 0.000025088 0.000050395 -0.000016221 -0.000008653 0.000042112 -0.000006669 -0.000012722 0.000010099 0.000002599 -0.000004901 0.000009874 -0.000016025 -0.000106926 -0.000017538 353.3041399999999 AuxInfo=1/0/N:8,6,7,5,3,2,1,4/CRV:3.3,4.3/rA:13IIClOC3CC3CHHHHH/rB:;;;s1;s4s5;s2s5;s3s7;s6;s6;s8;s8;s4;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000029426 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H5ClI2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.3041399999999 0 1 AuxInfo=1/0/N:8,6,7,5,3,2,1,4/CRV:3.3,4.3/rA:13IIClOC3CC3CHHHHH/rB:;;;s1;s4s5;s2s5;s3s7;s6;s6;s8;s8;s4;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28482.inp" -scrdir="/scratch/" chk=000029426-Freq.chk nprocshared=8 mem=31GB #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 000029426 1 2 3 4 5 6 7 8 9 10 11 12 13 127 127 35 16 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 3 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000261 0.000080 0.017099 0.006051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.767790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 360.1303047308 100 214 100 34 34 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 353.3041399999999 AuxInfo=1/0/N:8,6,7,5,3,2,1,4/CRV:3.3,4.3/rA:13IIClOC3CC3CHHHHH/rB:;;;s1;s4s5;s2s5;s3s7;s6;s6;s8;s8;s4;/rC:;;;;;;;;;;;;; 0.000000 5.172943 0.000000 4.367443 3.873258 0.000000 3.482332 4.370261 5.500095 0.000000 2.190225 3.083857 3.751413 2.492469 0.000000 3.076587 3.483985 5.077348 1.463219 1.519481 0.000000 3.094796 2.175481 2.814550 3.571590 1.359708 2.607560 0.000000 3.431942 3.077192 1.903091 4.876187 2.565053 4.009208 1.496244 0.000000 4.074482 2.856737 5.295010 2.042193 2.151720 1.101281 2.754692 4.249180 0.000000 3.169782 4.270059 5.899716 2.132768 2.154627 1.109956 3.313516 4.607970 1.800644 0.000000 2.864821 4.064567 2.430250 5.114044 2.756174 4.268078 2.161753 1.099649 4.739101 4.684591 0.000000 4.397935 3.067900 2.424123 5.731554 3.389973 4.724719 2.169757 1.097869 4.781540 5.260870 1.813219 0.000000 2.999655 5.107181 5.642461 0.993637 2.718430 2.022101 3.935215 5.065271 2.880594 2.404834 5.103220 6.015349 0.000000 C4H5ClI2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 353.3041399999999 AuxInfo=1/0/N:8,6,7,5,3,2,1,4/CRV:3.3,4.3/rA:13IIClOC3CC3CHHHHH/rB:;;;s1;s4s5;s2s5;s3s7;s6;s6;s8;s8;s4;/rC:;;;;;;;;;;;;; 0.8472230 0.2783403 0.2257136 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= 1830 NPrTT= 8408 LenC2= 1747 LenP2D= 6067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 100 RedAO= T EigKep= 3.10D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -713.049411523006 -712.617739026988 0.431672496018 -712.971078611239 -0.353339584251 -713.122625608227 -0.151546996987 -713.130402561195 -0.007776952968 -713.133318676024 -0.002916114829 -713.134419749823 -0.001101073799 -713.134830758290 -0.000411008467 -713.135013682549 -0.000182924259 -713.135017985321 -0.000004302772 -713.135018854344 -0.000000869023 -713.135018866306 -0.000000011962 -713.135018868651 -0.000000002344 -713.135018868702 -0.000000000052 -713.135018868708 -0.000000000006 -713.135018868705 0.000000000004 -713.135018869 16 6.947281333018e+02 -2.394626906785e+03 6.266334498836e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727455. IVT= 50136 IEndB= 50136 NGot= 4160749568 MDV= 4147945658 LenX= 4147945658 LenY= 4147935217 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 4160749334 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13693005. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.34D-15 2.38D-09 XBig12= 3.84D+02 1.08D+01. AX will form 42 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.34D-15 2.38D-09 XBig12= 5.03D+01 2.34D+00. 39 vectors produced by pass 2 Test12= 5.34D-15 2.38D-09 XBig12= 5.57D-01 1.66D-01. 39 vectors produced by pass 3 Test12= 5.34D-15 2.38D-09 XBig12= 3.46D-04 3.57D-03. 30 vectors produced by pass 4 Test12= 5.34D-15 2.38D-09 XBig12= 5.00D-08 3.61D-05. 5 vectors produced by pass 5 Test12= 5.34D-15 2.38D-09 XBig12= 3.36D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 5.34D-15 2.38D-09 XBig12= 7.56D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 196 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.297 4.172 97.862 -1.373 -1.595 54.326 325.878 11.321 164.439 -5.883 -1.023 90.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT214.400S Wed May 3 06:21:30 2017 -100.69789 -18.78049 -9.99325 -9.99146 -9.98382 -9.98030 -9.17620 -7.00253 -6.98819 -6.98789 -0.94888 -0.80363 -0.75700 -0.69136 -0.66381 -0.64331 -0.60918 -0.50486 -0.47182 -0.44905 -0.44252 -0.40874 -0.38754 -0.37834 -0.33453 -0.32080 -0.29380 -0.27331 -0.26620 -0.26321 -0.25645 -0.25161 -0.24272 -0.23195 -0.12575 -0.10040 -0.05730 -0.01704 0.01416 0.02449 0.03003 0.03906 0.04501 0.05193 0.06465 0.10687 0.11807 0.13155 0.14160 0.16202 0.16768 0.18111 0.24850 0.25846 0.28167 0.28583 0.29560 0.30999 0.35247 0.37611 0.39359 0.40161 0.42429 0.45456 0.51679 0.59333 0.62441 0.62841 0.68811 0.69910 0.70347 0.75369 0.75745 0.77062 0.78765 0.79942 0.84143 0.87298 0.93585 0.95052 0.97042 1.02123 1.07658 1.08318 1.09899 1.16907 1.23183 1.58132 5.89635 5.90035 5.91202 8.64630 12.61023 13.38865 22.28545 22.53280 22.55007 22.66678 41.45085 217.52125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I I Cl O C C C C H H H H H 0.110899 0.141115 -0.019590 -0.404647 -0.135721 -0.360900 -0.095572 -0.646470 0.242166 0.234503 0.285617 0.299146 0.349453 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 I I Cl O C C C C 0.110899 0.141115 -0.019590 -0.055193 -0.135721 0.115769 -0.095572 -0.061707 0.00000 5.11149093e-01 -2.63460115e-01 -1.14221910e+00 1.68297004e+02 4.17208166e+00 9.78621948e+01 -1.37273768e+00 -1.59459790e+00 5.43264748e+01 -9.1104 -2.9904 0.0008 0.0015 0.0015 6.6056 32.8783 46.3573 54.6982 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 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 32.8639 46.3473 54.6595 111.1527 146.8588 154.1958 220.1626 287.1038 326.5281 356.4672 384.8696 512.9623 547.3997 591.3950 660.6790 884.9918 942.8747 964.5657 1028.8060 1072.8832 1162.8627 1184.1541 1252.1254 1308.7221 1368.9812 1439.4960 1444.9385 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