Gaussian 09 GINC-KIMIK2034 CBGUSER 000242385 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 151.5267 0 1 AuxInfo=1/0/N:10,9,8,7,5,4,6,1,3,2/CRV:2.3,3.3/rA:21ClOOCCCCC3C3CHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s4;s6;s8;s9;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8905.inp" -scrdir="/scratch/" chk=000242385.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 000242385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 7 4 6 5 6 5 7 11 12 13 8 14 15 16 9 17 10 18 19 20 21 1.7822 1.443 1.4428 1.4465 1.4451 1.5463 1.5274 1.1118 1.1009 1.1023 1.4984 1.108 1.1092 1.1048 1.3357 1.0894 1.4884 1.0981 1.0999 1.098 1.1008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 5 2 2 2 5 5 7 3 3 3 4 4 12 2 2 2 3 3 8 1 1 1 4 4 15 6 6 9 8 8 10 9 9 9 19 19 20 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 6 6 5 7 11 7 11 11 4 12 13 12 13 13 3 8 14 8 14 14 4 15 16 15 16 16 9 17 17 10 18 18 19 20 21 20 21 21 109.0138 109.0358 104.2146 109.5038 103.5052 112.6886 114.1608 111.9563 105.3377 107.1795 104.8201 114.523 113.6713 110.4774 104.7249 113.0125 106.2475 110.7928 106.6164 114.7482 108.1688 107.6322 108.3441 111.6362 112.1502 108.7563 122.6551 113.856 123.479 123.9357 120.8475 115.2157 111.1407 113.3212 110.7557 107.3442 106.9075 107.0598 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|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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 6 4 4 4 6 6 6 5 5 5 2 2 2 7 7 7 11 11 11 2 2 2 5 5 5 11 11 11 2 2 3 3 14 14 6 6 17 17 8 8 8 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 4 4 4 6 6 6 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 5 7 11 3 8 14 4 12 13 2 8 14 3 12 13 3 12 13 3 12 13 1 15 16 1 15 16 1 15 16 9 17 9 17 9 17 10 18 10 18 19 20 21 19 20 21 -20.9047 99.8823 -140.5792 28.6322 -92.0584 141.2488 12.1033 -110.2596 132.3161 -24.8628 97.2887 -137.2166 5.2482 122.7495 -108.9461 -113.3853 4.1161 132.4204 117.4378 -125.0609 3.2435 56.864 -61.3742 176.2852 172.359 54.1207 -68.2199 -57.3353 -175.5736 62.0859 -27.8974 153.2084 -145.0699 36.0358 94.1424 -84.7519 -178.0588 2.3371 0.7288 -178.8754 -124.6634 -3.6818 116.6511 54.9609 175.9425 -63.7245 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|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-06 115 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3571 LenP2D= 12384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.78D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00427 0.00539 0.00848 0.01472 0.01775 0.01882 0.03022 0.04120 0.04762 0.05036 0.05276 0.05634 0.05875 0.06540 0.07163 0.07393 0.07639 0.08854 0.09635 0.10509 0.11048 0.14404 0.15735 0.15899 0.15999 0.16009 0.16028 0.16064 0.16329 0.16826 0.20357 0.21595 0.22082 0.22652 0.23328 0.24668 0.26236 0.30830 0.32399 0.32525 0.32822 0.33196 0.33238 0.33478 0.33578 0.33681 0.33694 0.33829 0.33936 0.34042 0.34949 0.35461 0.36893 0.37664 0.39322 0.58346 RFO step: Lambda=-1.48864156D-07. 1 2 0.00105850 0.00000050 0.00000669 0.00000669 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.55885 2.81142 2.78901 2.78326 2.79349 2.95066 2.88104 2.08719 2.09713 2.07869 2.86646 2.08629 2.07759 2.08266 2.56527 2.07744 2.85395 2.07917 2.09297 2.08615 2.09257 1.87914 1.82020 1.82444 1.95265 1.86309 1.94333 1.94872 1.92804 1.81674 1.93125 1.86997 1.94189 1.97696 1.92304 1.84198 1.97056 1.88216 1.94989 1.84602 1.96460 1.94831 1.85258 1.83509 1.94758 1.93884 1.93667 2.16974 1.99833 2.11426 2.18189 2.05542 2.04566 1.93807 1.95327 1.93255 1.89019 1.85778 1.88856 -0.02367 2.08149 -2.09064 0.40655 -1.72813 2.37342 0.61645 -1.47124 2.71513 -0.64378 1.50411 -2.63585 -0.36615 1.71431 -2.39115 -2.47750 -0.39704 1.78068 1.64161 -2.56112 -0.38340 1.18236 -0.88750 -3.05867 -3.06634 1.14698 -1.02419 -0.89060 -2.96046 1.15156 -0.25455 2.93144 -2.32753 0.85847 1.88158 -1.21561 -3.10793 0.01036 -0.01355 3.10475 -2.14044 -0.02584 2.08282 1.02433 3.13893 -1.03559 0.00007 -0.00012 -0.00015 -0.00013 0.00008 0.00005 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00006 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00042 -0.00042 -0.00042 0.00018 0.00021 0.00002 0.00003 0.00009 -0.00002 -0.00005 0.00004 0.00006 -0.00001 -0.00004 0.00001 0.00001 -0.00004 0.00003 0.00006 0.00003 0.00030 0.00009 -0.00019 -0.00028 0.00036 0.00010 0.00008 -0.00007 -0.00009 0.00019 0.00019 -0.00033 0.00013 -0.00007 0.00006 0.00002 0.00012 -0.00022 0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00006 0.00024 -0.00020 0.00011 -0.00004 -0.00004 0.00001 0.00026 -0.00028 0.00016 0.00013 0.00010 -0.00020 -0.00003 -0.00018 0.00128 0.00114 0.00112 -0.00130 -0.00108 -0.00121 0.00009 0.00044 0.00030 0.00072 0.00065 0.00055 -0.00089 -0.00089 -0.00113 -0.00049 -0.00049 -0.00074 -0.00053 -0.00053 -0.00078 0.00047 0.00046 0.00058 0.00012 0.00011 0.00023 0.00024 0.00023 0.00036 0.00016 -0.00052 0.00022 -0.00045 0.00035 -0.00033 -0.00041 -0.00058 0.00031 0.00014 -0.00001 -0.00007 -0.00014 0.00016 0.00010 0.00003 0.00018 -0.00010 -0.00016 -0.00012 0.00023 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00011 -0.00001 -0.00002 0.00014 0.00007 -0.00012 -0.00012 0.00005 -0.00001 0.00011 -0.00001 0.00003 -0.00010 -0.00002 -0.00006 -0.00004 0.00020 0.00002 -0.00019 0.00005 -0.00003 -0.00004 -0.00012 -0.00002 0.00003 0.00018 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00010 0.00001 0.00000 0.00004 0.00001 0.00005 0.00021 0.00013 0.00033 -0.00021 -0.00018 -0.00036 0.00006 -0.00003 -0.00006 0.00009 0.00002 -0.00003 -0.00020 -0.00005 -0.00013 -0.00030 -0.00015 -0.00023 -0.00019 -0.00005 -0.00013 -0.00054 -0.00045 -0.00069 -0.00055 -0.00046 -0.00070 -0.00075 -0.00065 -0.00090 0.00031 0.00059 0.00039 0.00067 0.00058 0.00086 0.00014 0.00035 -0.00016 0.00005 -0.00003 -0.00004 0.00003 -0.00024 -0.00025 -0.00018 0.00048 -0.00051 -0.00058 -0.00054 0.00040 0.00020 0.00000 0.00002 0.00006 0.00001 -0.00008 0.00003 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00045 0.00008 -0.00019 -0.00015 0.00042 -0.00003 -0.00004 -0.00001 -0.00007 0.00030 0.00018 -0.00030 0.00003 -0.00009 0.00000 -0.00002 0.00032 -0.00020 -0.00017 0.00007 -0.00002 -0.00001 -0.00016 -0.00008 0.00027 -0.00002 0.00011 -0.00007 -0.00002 0.00003 0.00027 -0.00029 0.00006 0.00014 0.00009 -0.00017 -0.00002 -0.00013 0.00149 0.00127 0.00144 -0.00151 -0.00126 -0.00157 0.00016 0.00041 0.00024 0.00079 0.00066 0.00051 -0.00109 -0.00094 -0.00127 -0.00079 -0.00063 -0.00097 -0.00072 -0.00057 -0.00091 -0.00008 0.00000 -0.00012 -0.00042 -0.00034 -0.00046 -0.00051 -0.00042 -0.00054 0.00047 0.00008 0.00061 0.00022 0.00092 0.00054 -0.00027 -0.00023 0.00015 0.00019 -0.00003 -0.00011 -0.00011 -0.00008 -0.00015 -0.00015 3.55933 2.81091 2.78844 2.78272 2.79389 2.95086 2.88103 2.08721 2.09720 2.07870 2.86637 2.08632 2.07762 2.08264 2.56524 2.07743 2.85393 2.07914 2.09297 2.08619 2.09259 1.87959 1.82028 1.82425 1.95251 1.86351 1.94330 1.94867 1.92803 1.81667 1.93155 1.87015 1.94159 1.97699 1.92295 1.84198 1.97054 1.88247 1.94969 1.84585 1.96467 1.94829 1.85257 1.83493 1.94751 1.93911 1.93665 2.16984 1.99826 2.11423 2.18191 2.05568 2.04537 1.93813 1.95341 1.93264 1.89003 1.85776 1.88843 -0.02217 2.08275 -2.08920 0.40503 -1.72938 2.37185 0.61661 -1.47083 2.71537 -0.64299 1.50477 -2.63534 -0.36724 1.71337 -2.39243 -2.47829 -0.39767 1.77971 1.64088 -2.56169 -0.38431 1.18228 -0.88750 -3.05879 -3.06676 1.14664 -1.02465 -0.89110 -2.96088 1.15101 -0.25409 2.93152 -2.32692 0.85869 1.88250 -1.21508 -3.10820 0.01013 -0.01340 3.10493 -2.14048 -0.02595 2.08271 1.02425 3.13878 -1.03574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000028 0.003719 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005668e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 7 4 6 5 6 5 7 11 12 13 8 14 15 16 9 17 10 18 19 20 21 1.8833 1.4877 1.4759 1.4728 1.4783 1.5614 1.5246 1.1045 1.1098 1.1 1.5169 1.104 1.0994 1.1021 1.3575 1.0993 1.5102 1.1002 1.1075 1.1039 1.1073 -DE/DX = 0.0001|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 5 2 2 2 5 5 7 3 3 3 4 4 12 2 2 2 3 3 8 1 1 1 4 4 15 6 6 9 8 8 10 9 9 9 19 19 20 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 6 6 5 7 11 7 11 11 4 12 13 12 13 13 3 8 14 8 14 14 4 15 16 15 16 16 9 17 17 10 18 18 19 20 21 20 21 21 107.6665 104.2896 104.5327 111.8788 106.7469 111.3446 111.6532 110.4684 104.0916 110.6524 107.1416 111.2621 113.2715 110.1822 105.5375 112.9046 107.8397 111.7206 105.7693 112.5632 111.6301 106.1449 105.1428 111.5882 111.0874 110.9629 124.3167 114.4956 121.1381 125.0129 117.7668 117.2076 111.043 111.9139 110.7267 108.3001 106.4427 108.2066 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 6 4 4 4 6 6 6 5 5 5 2 2 2 7 7 7 11 11 11 2 2 2 5 5 5 11 11 11 2 2 3 3 14 14 6 6 17 17 8 8 8 18 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 4 4 4 6 6 6 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 5 7 11 3 8 14 4 12 13 2 8 14 3 12 13 3 12 13 3 12 13 1 15 16 1 15 16 1 15 16 9 17 9 17 9 17 10 18 10 18 19 20 21 19 20 -1.356 119.2603 -119.7851 23.2934 -99.0143 135.9868 35.32 -84.2957 155.5656 -36.8859 86.1792 -151.0231 -20.9786 98.2229 -137.0029 -141.9501 -22.7486 102.0256 94.0571 -146.7415 -21.9672 67.7444 -50.8499 -175.249 -175.6884 65.7173 -58.6818 -51.0274 -169.6217 65.9792 -14.5848 167.9591 -133.3574 49.1865 107.8065 -69.6496 -178.0714 0.5937 -0.7762 177.889 -122.6385 -1.4805 119.337 58.6896 179.8476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:10,9,8,7,5,4,6,1,3,2/CRV:2.3,3.3/rA:21ClOOCCCCC3C3CHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s4;s6;s8;s9;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.962815 0.000000 4.773056 2.286855 0.000000 2.684572 1.442986 2.380493 0.000000 4.107540 2.359913 1.446486 1.546335 0.000000 4.114008 1.442775 1.445072 2.349545 2.354586 0.000000 1.782200 2.426311 3.439948 1.527430 2.558572 3.237078 0.000000 4.228837 2.452979 2.422970 3.184619 3.211628 1.498408 3.420277 0.000000 3.729865 2.852097 3.611844 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1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22406 0.97371 1.01206 1.08188 0.92116 1.80309 1.78804 1.79752 0.22751 0.22845 0.22771 0.92540 0.73736 0.85761 0.96685 0.64417 0.83800 1.13235 0.85935 0.94707 0.89384 1.01193 1.22726 1.19630 0.19712 0.40459 0.37017 1.13234 0.85938 0.94648 0.88589 1.04199 1.13930 1.25472 0.24003 0.36908 0.37897 1.17444 0.81406 0.75055 0.50957 0.83378 0.88937 0.83568 0.10837 0.03080 0.10153 1.17439 0.81417 0.74962 0.61066 0.78479 0.88575 0.93562 0.10305 0.12663 0.15859 1.17457 0.81392 0.77353 0.51279 0.82989 0.74405 0.92233 0.02349 0.10436 0.16131 1.17435 0.81409 0.73214 0.77883 0.98071 0.77033 0.89117 0.30568 0.07204 0.14765 1.17439 0.81410 0.75834 0.45733 0.84772 0.93601 0.84087 0.18621 0.05228 0.19667 1.17444 0.81413 0.75984 0.47028 0.82901 0.93804 0.82461 0.09438 0.05517 0.13651 1.17418 0.81435 0.72702 0.70880 0.90225 0.92894 0.91116 0.16970 0.22644 0.19407 0.51171 0.21999 0.51738 0.26873 0.51569 0.25436 0.51502 0.24055 0.50430 0.21409 0.50917 0.21718 0.51497 0.22660 0.51056 0.22313 0.50980 0.26268 0.51304 0.25992 0.50831 0.26039 0.1883 0.4812 2.2284 2.2876 -59.6467 -74.4361 -66.9746 5.2422 1.5629 -0.9380 7.3724 -7.4169 0.0446 5.2422 1.5629 -0.9380 10.1364 24.4443 16.8522 -3.8992 17.0024 7.9962 1.1905 13.4450 3.7602 0.3811 -1100.4310 -1057.0806 -255.1405 24.3695 35.5871 26.0138 48.6144 55.8959 34.8481 -341.4667 -222.6335 -198.1154 12.7416 18.7665 -6.6043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:10,9,8,7,5,4,6,1,3,2/CRV:2.3,3.3/rA:21ClOOCCCCC3C3CHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s4;s6;s8;s9;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290973 0.000000 5.148929 2.352081 0.000000 2.826259 1.487738 2.393143 0.000000 4.245627 2.411895 1.472836 1.561424 0.000000 4.655817 1.475881 1.478252 2.392550 2.330076 0.000000 1.883264 2.495628 3.657478 1.524580 2.548586 3.491836 0.000000 5.117791 2.494336 2.479067 3.304777 3.087054 1.516865 3.887195 0.000000 4.725307 2.883587 3.641674 3.697653 3.868962 2.542707 3.789147 1.357481 0.000000 5.811114 4.386505 4.923912 5.086077 5.115286 3.959587 4.930767 2.544829 1.510243 0.000000 2.939877 2.092898 2.952884 1.104492 2.220506 3.107075 2.172999 4.260603 4.707388 6.134953 0.000000 4.455061 3.005338 2.133955 2.219538 1.109755 2.793508 2.592590 2.986432 3.592090 4.601387 3.085859 0.000000 4.801064 3.292053 2.081884 2.237233 1.099995 3.251559 3.184763 4.124605 4.965276 6.184602 2.434750 1.812143 0.000000 5.379943 2.096530 2.071506 3.223314 3.225910 1.104020 4.441208 2.192001 3.211984 4.554078 3.687837 3.820345 3.981422 0.000000 2.430405 2.708629 3.798950 2.183225 2.859089 3.435312 1.099413 3.380997 3.022113 3.975336 3.091531 2.539303 3.697898 4.457942 0.000000 2.417780 3.452683 4.154378 2.178996 2.795536 4.317627 1.102094 4.716934 4.695779 5.725812 2.566250 2.717306 3.107441 5.292389 1.813917 0.000000 6.147251 3.463659 2.727632 4.135671 3.540479 2.211837 4.772554 1.099335 2.143516 2.808147 5.069187 3.320567 4.457085 2.659515 4.241855 5.480536 0.000000 3.826722 2.489538 3.943459 3.346661 3.958498 2.739513 3.256109 2.108299 1.100247 2.238490 4.267249 3.827821 5.043239 3.397913 2.568273 4.268128 3.100078 0.000000 5.636890 4.820046 5.434847 5.264107 5.336098 4.607017 4.793171 3.280731 2.169956 1.107550 6.332817 4.668771 6.370583 5.354102 3.732430 5.465041 3.600347 2.605292 0.000000 6.696030 4.952845 4.991427 5.605820 5.336186 4.218429 5.601572 2.702680 2.178069 1.103944 6.670249 4.754300 6.347415 4.750981 4.673673 6.314015 2.507931 3.145288 1.792535 0.000000 6.249697 4.911630 5.717007 5.801611 6.005825 4.573949 5.649385 3.259582 2.165818 1.107340 6.789850 5.596151 7.095440 4.986396 4.728237 6.526118 3.561376 2.604100 1.774026 1.791307 0.000000 1.3079103 0.7540990 0.5456110 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= 130 130 130 130 130 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3534 LenP2D= 12170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.86D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -883.003964656504 -883.052372817132 -0.048408160628 -883.154859500809 -0.102486683677 -883.157017513043 -0.002158012234 -883.163383345622 -0.006365832579 -883.163691942982 -0.000308597360 -883.163713975216 -0.000022032234 -883.163717400121 -0.000003424905 -883.163716800751 0.000000599370 -883.163717133521 -0.000000332770 -883.163717117078 0.000000016443 -883.163717147479 -0.000000030401 -883.163717149201 -0.000000001722 -883.163717149335 -0.000000000134 -883.163717149348 -0.000000000013 -883.163717149356 -0.000000000008 -883.163717149 16 8.804412803306e+02 -3.374964949300e+03 9.648839573700e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.40938299e-02 1.89325001e-01 8.76727955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001686736 -0.037869265 -0.013648191 -0.006563473 -0.008240040 -0.026726809 -0.010772595 0.025320534 -0.001136613 0.010660910 -0.001936746 0.003140917 0.008028493 0.009276983 0.003536776 -0.002729793 0.002969185 -0.007816148 0.002632989 0.022951705 0.022714683 0.003192537 0.014854021 -0.003871444 -0.005881113 -0.017188956 0.000065312 -0.007882829 -0.004574859 0.006925791 0.000193231 0.000011311 0.009667329 0.006051137 -0.004797127 0.004892257 0.005349552 -0.003509397 0.003382503 -0.003328767 -0.001436054 0.002624350 0.004745730 0.002265549 -0.003861143 0.000360087 0.000886435 -0.002029972 -0.005818503 0.001671931 0.003340210 0.002379913 0.003192597 -0.002325855 0.001165001 -0.004978661 0.001735271 -0.000671368 0.004425792 0.001872055 -0.002797876 -0.003294936 -0.002481279 0.037869265 0.009574174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.176530343021 -883.176823005603 -0.000292662582 -883.176823288017 -0.000000282414 -883.176825055851 -0.000001767834 -883.177046083730 -0.000221027878 -883.177045803595 0.000000280135 -883.177046308574 -0.000000504979 -883.177046395977 -0.000000087403 -883.177046407188 -0.000000011211 -883.177046407337 -0.000000000149 -883.177046407376 -0.000000000040 -883.177046407379 -0.000000000003 -883.177046407 12 8.798421816847e+02 -3.322546711898e+03 9.390091640675e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 V V V V V V V V V V V V V -100.687787 -18.782437 -18.776815 -10.004052 -9.975732 -9.964936 -9.963932 -9.914465 -9.906266 -9.899149 -9.166450 -6.992436 -6.978506 -6.978233 -0.993880 -0.907393 -0.778127 -0.734862 -0.708615 -0.650531 -0.618376 -0.571668 -0.554055 -0.501374 -0.474902 -0.448684 -0.436691 -0.417114 -0.407128 -0.382059 -0.376724 -0.373452 -0.368958 -0.353203 -0.344949 -0.320233 -0.305365 -0.288132 -0.255140 -0.251893 -0.231750 -0.227841 -0.221098 -0.037161 -0.031006 0.044274 0.046681 0.084528 0.095767 0.099001 0.108503 0.117771 0.127747 0.130426 0.140323 0.151436 0.153203 0.159749 0.164450 0.167415 0.197710 0.208228 0.226219 0.234448 0.252947 0.256414 0.267188 0.279818 0.293361 0.312868 0.316364 0.325781 0.341115 0.347083 0.355768 0.359199 0.375587 0.389048 0.400158 0.423296 0.432297 0.477211 0.487032 0.516854 0.544342 0.591117 0.607212 0.664693 0.707068 0.726244 0.734978 0.777979 0.833316 0.840066 0.871271 0.885804 0.911720 0.916650 0.946043 0.960206 1.006894 1.010544 1.044786 1.058294 1.061660 1.068205 1.111938 1.131604 1.165579 1.190198 1.248207 1.288075 1.333128 1.342798 1.705390 1.765211 5.904478 5.908936 5.926320 8.669150 22.360232 22.439653 22.523649 22.556425 22.596076 22.608985 22.703206 41.508408 41.536539 217.543657 137.017129 29.117358 29.117209 15.960292 15.959416 15.957916 15.957034 15.957207 15.955254 15.956855 21.398330 20.479447 20.497542 20.497952 2.257118 2.759712 2.201451 1.737940 1.864129 1.704608 1.850663 1.699766 1.620114 1.356522 1.262693 1.278483 1.371770 1.248018 1.377575 1.369190 1.828832 1.171753 1.225874 1.447621 1.349024 1.347925 1.955509 2.328785 2.342364 2.334963 1.442744 2.083211 2.273794 1.631471 2.312245 2.156739 1.985750 1.325129 1.170382 1.216629 1.148135 1.406321 1.221532 2.061433 1.454837 1.549325 1.263410 1.081905 1.296004 1.263448 1.591756 1.584049 1.743108 1.254712 1.428515 1.324691 1.804635 1.616612 1.547926 1.702109 1.581154 1.288829 1.501056 1.921076 1.856327 2.121314 1.994011 1.955813 2.133443 1.880662 2.102636 1.690899 1.568969 1.744756 2.487490 3.014027 3.098413 2.245370 3.012542 3.151163 2.777207 2.690668 2.870996 2.856002 2.868208 2.988234 2.994183 3.043423 3.029830 2.958290 2.840178 3.107184 2.939439 2.710557 2.617901 2.810091 2.725957 2.775870 2.642792 2.790100 2.703269 2.975096 2.771240 3.045984 5.059956 5.133592 16.521361 16.530625 16.561256 34.763918 57.404067 57.411122 57.394873 57.394925 57.383856 57.387731 57.393071 105.846300 105.846676 561.721526 8.798421816847D+02 PT1183.200S 2018-01-17T12:05:39.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C H H H H H H H H H H H 0.001617 -0.239986 -0.248179 -0.048152 -0.343272 -0.060228 -0.666980 -0.263929 -0.096407 -0.756906 0.268308 0.213891 0.229943 0.244426 0.281605 0.273652 0.258431 0.266309 0.227521 0.227034 0.231301 0.00000 -9.96494 -9.96393 -9.91447 -9.90627 -9.89915 -9.16645 -6.99244 -6.97851 -6.97823 -0.99388 -0.90739 -0.77813 -0.73486 -0.70862 -0.65053 -0.61838 -0.57167 -0.55406 -0.50137 -0.47490 -0.44868 -0.43669 -0.41711 -0.40713 -0.38206 -0.37672 -0.37345 -0.36896 -0.35320 -0.34495 -0.32023 -0.30536 -0.28813 -0.25514 -0.25189 -0.23175 -0.22784 -0.22110 -0.03716 -0.03101 0.04427 0.04668 0.08453 0.09577 0.09900 0.10850 0.11777 0.12775 0.13043 0.14032 0.15144 0.15320 0.15975 0.16445 0.16742 0.19771 0.20823 0.22622 0.23445 0.25295 0.25641 0.26719 0.27982 0.29336 0.31287 0.31636 0.32578 0.34112 0.34708 0.35577 0.35920 0.37559 0.38905 0.40016 0.42330 0.43230 0.47721 0.48703 0.51685 0.54434 0.59112 0.60721 0.66469 0.70707 0.72624 0.73498 0.77798 0.83332 0.84007 0.87127 0.88580 0.91172 0.91665 0.94604 0.96021 1.00689 1.01054 1.04479 1.05829 1.06166 1.06821 1.11194 1.13160 1.16558 1.19020 1.24821 1.28808 1.33313 1.34280 1.70539 1.76521 5.90448 5.90894 5.92632 8.66915 22.36023 22.43965 22.52365 22.55642 22.59608 22.60898 22.70321 41.50841 41.53654 217.54366 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 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|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68779 -18.78244 -18.77682 -10.00405 -9.97573 -9.96494 -9.96393 -9.91447 -9.90627 -9.89915 -9.16645 -6.99244 -6.97851 -6.97823 -0.99388 -0.90739 -0.77813 -0.73486 -0.70862 -0.65053 -0.61838 -0.57167 -0.55406 -0.50137 -0.47490 -0.44868 -0.43669 -0.41711 -0.40713 -0.38206 -0.37672 -0.37345 -0.36896 -0.35320 -0.34495 -0.32023 -0.30536 -0.28813 -0.25514 -0.25189 -0.23175 -0.22784 -0.22110 -0.03716 -0.03101 0.04427 0.04668 0.08453 0.09577 0.09900 0.10850 0.11777 0.12775 0.13043 0.14032 0.15144 0.15320 0.15975 0.16445 0.16742 0.19771 0.20823 0.22622 0.23445 0.25295 0.25641 0.26719 0.27982 0.29336 0.31287 0.31636 0.32578 0.34112 0.34708 0.35577 0.35920 0.37559 0.38905 0.40016 0.42330 0.43230 0.47721 0.48703 0.51685 0.54434 0.59112 0.60721 0.66469 0.70707 0.72624 0.73498 0.77798 0.83332 0.84007 0.87127 0.88580 0.91172 0.91665 0.94604 0.96021 1.00689 1.01054 1.04479 1.05829 1.06166 1.06821 1.11194 1.13160 1.16558 1.19020 1.24821 1.28808 1.33313 1.34280 1.70539 1.76521 5.90448 5.90894 5.92632 8.66915 22.36023 22.43965 22.52365 22.55642 22.59608 22.60898 22.70321 41.50841 41.53654 217.54366 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00123 0.00001 0.00005 0.00037 0.00099 0.02438 0.01244 0.01524 0.01038 0.01301 0.00093 0.00689 0.00117 -0.00364 0.00062 0.00096 0.00116 -0.00185 -0.00169 0.00667 -0.00040 0.00189 0.00206 0.00151 0.00113 -0.00108 0.00014 -0.00016 -0.00030 0.00019 0.00027 -0.00032 0.00393 -0.00873 0.00015 -0.00297 0.00175 -0.00238 -0.00029 -0.00009 0.00106 -0.00148 -0.00006 -0.00021 0.00034 -0.00076 -0.00004 -0.00120 -0.00119 -0.00059 0.00088 -0.00274 -0.00074 0.00114 -0.00001 0.00033 0.00140 -0.00243 0.00009 0.00069 -0.00033 -0.00039 -0.00166 0.00417 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0.44667 0.00496 -0.08471 -0.36026 0.32792 -0.28409 0.01104 -0.14799 0.06311 -0.11094 -0.12092 0.00280 0.00112 -0.00142 -0.00612 -0.08096 0.01331 0.03805 -0.00026 0.05688 -0.12102 0.03110 -0.01132 -0.01291 -0.00126 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22404 0.97401 1.01226 1.08277 0.92663 1.80112 1.78951 1.79674 0.22789 0.22879 0.22816 0.89792 0.75000 0.84290 0.94196 0.72636 0.85132 1.13244 0.85928 0.95137 0.91527 1.00466 1.18506 1.20713 0.22346 0.39050 0.39772 1.13247 0.85926 0.95560 0.90568 1.10000 1.10197 1.18904 0.30431 0.35458 0.34358 1.17448 0.81408 0.75025 0.50918 0.82584 0.87743 0.83761 0.10255 0.00376 0.10366 1.17441 0.81415 0.74654 0.62650 0.84512 0.86005 0.88509 0.14005 0.13180 0.12045 1.17463 0.81391 0.77024 0.54447 0.81830 0.72408 0.92654 0.01869 0.09854 0.16264 1.17444 0.81408 0.73256 0.79539 0.95626 0.77757 0.86217 0.25887 0.09533 0.15841 1.17444 0.81413 0.75740 0.47041 0.85138 0.93375 0.81274 0.16368 0.06008 0.19506 1.17449 0.81419 0.76017 0.48312 0.84304 0.93583 0.78812 0.09893 0.06292 0.15556 1.17422 0.81437 0.72583 0.71658 0.89141 0.92784 0.90520 0.16357 0.22908 0.19124 0.51426 0.22944 0.51295 0.28013 0.51432 0.24563 0.51532 0.24052 0.50873 0.21001 0.50876 0.22751 0.51135 0.24748 0.51040 0.23585 0.50662 0.26966 0.51015 0.26414 0.50579 0.26255 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C H H H H H H H H H H H -0.046205 -0.266884 -0.246496 0.001160 -0.344149 -0.052032 -0.625074 -0.233056 -0.116365 -0.739329 0.256300 0.206921 0.240055 0.244164 0.281251 0.263727 0.241168 0.253748 0.223727 0.225708 0.231662 0.00000 -2.82692146e-01 3.08094050e-01 1.11978211e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7185 0.7831 2.8462 3.0382 -61.3330 -74.9220 -67.6545 6.1793 2.6699 -1.8811 6.6368 -6.9521 0.3153 6.1793 2.6699 -1.8811 -30.2873 27.5184 28.4343 -20.6318 25.9761 16.4746 -8.6303 15.0132 11.9164 1.6806 -1445.7216 -1052.2190 -288.4056 162.4790 82.1997 148.8964 28.0577 99.2529 6.2708 -403.7606 -286.6597 -201.7968 4.3537 36.1903 35.1352 0 -883.1770464 5.665E-9 5.911E-5 4.9342975,-5.1687463,0.2344489,4.5941892,1.9850092,-1.3985747 C01 [X(C7H11Cl1O2)] -0.2826921 0.308094 1.1197821 @ 0.000021144 -0.000060621 -0.000024721 -0.000009976 0.000139219 0.000180263 0.000135114 -0.000011581 0.000111570 -0.000085743 -0.000062855 -0.000139301 -0.000113758 0.000128722 -0.000074700 0.000035074 -0.000201669 -0.000110185 -0.000002200 0.000049585 0.000034531 -0.000009022 -0.000001219 -0.000015506 0.000022127 0.000039851 -0.000016426 0.000033930 -0.000002089 -0.000029592 0.000015674 -0.000002258 0.000017612 0.000009506 -0.000017211 0.000008038 0.000005885 -0.000004528 0.000009954 0.000007591 0.000014984 -0.000002663 -0.000004891 0.000008969 0.000015392 -0.000004763 -0.000018485 0.000009676 0.000010557 0.000002353 -0.000006195 -0.000023921 -0.000016589 0.000016033 -0.000014122 0.000009922 0.000007542 -0.000014782 -0.000000647 0.000005869 -0.000013425 0.000006146 0.000002807 151.5267 AuxInfo=1/0/N:10,9,8,7,5,4,6,1,3,2/CRV:2.3,3.3/rA:21ClOOCCCCC3C3CHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s4;s6;s8;s9;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000242385 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:10,9,8,7,5,4,6,1,3,2/CRV:2.3,3.3/rA:21ClOOCCCCC3C3CHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s4;s6;s8;s9;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21126.inp" -scrdir="/scratch/" chk=000242385-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 000242385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000084 0.095032 0.021068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.838528e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 620.5183124898 130 296 130 43 43 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:10,9,8,7,5,4,6,1,3,2/CRV:2.3,3.3/rA:21ClOOCCCCC3C3CHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s4;s6;s8;s9;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290973 0.000000 5.148929 2.352081 0.000000 2.826258 1.487738 2.393144 0.000000 4.245627 2.411895 1.472837 1.561425 0.000000 4.655818 1.475882 1.478251 2.392550 2.330077 0.000000 1.883264 2.495628 3.657478 1.524580 2.548586 3.491837 0.000000 5.117791 2.494336 2.479067 3.304777 3.087054 1.516865 3.887195 0.000000 4.725306 2.883587 3.641674 3.697653 3.868962 2.542707 3.789147 1.357481 0.000000 5.811114 4.386505 4.923911 5.086077 5.115286 3.959587 4.930767 2.544828 1.510243 0.000000 2.939877 2.092898 2.952884 1.104491 2.220505 3.107075 2.172999 4.260603 4.707388 6.134952 0.000000 4.455061 3.005339 2.133955 2.219539 1.109755 2.793508 2.592590 2.986432 3.592090 4.601387 3.085859 0.000000 4.801064 3.292054 2.081884 2.237234 1.099995 3.251559 3.184763 4.124605 4.965275 6.184602 2.434749 1.812143 0.000000 5.379943 2.096530 2.071506 3.223314 3.225911 1.104020 4.441208 2.192002 3.211985 4.554078 3.687837 3.820346 3.981422 0.000000 2.430405 2.708629 3.798950 2.183226 2.859090 3.435312 1.099414 3.380996 3.022112 3.975335 3.091531 2.539303 3.697899 4.457942 0.000000 2.417780 3.452683 4.154378 2.178996 2.795535 4.317627 1.102093 4.716934 4.695778 5.725811 2.566250 2.717306 3.107442 5.292389 1.813918 0.000000 6.147252 3.463660 2.727632 4.135672 3.540480 2.211837 4.772555 1.099336 2.143517 2.808147 5.069187 3.320568 4.457085 2.659516 4.241855 5.480536 0.000000 3.826722 2.489538 3.943458 3.346660 3.958498 2.739513 3.256110 2.108299 1.100246 2.238489 4.267249 3.827821 5.043239 3.397913 2.568273 4.268128 3.100078 0.000000 5.636890 4.820046 5.434847 5.264107 5.336098 4.607017 4.793171 3.280731 2.169955 1.107550 6.332817 4.668771 6.370583 5.354102 3.732430 5.465041 3.600346 2.605292 0.000000 6.696030 4.952845 4.991426 5.605819 5.336186 4.218428 5.601572 2.702680 2.178069 1.103943 6.670248 4.754300 6.347414 4.750982 4.673672 6.314015 2.507930 3.145288 1.792534 0.000000 6.249697 4.911630 5.717007 5.801611 6.005826 4.573949 5.649385 3.259582 2.165818 1.107341 6.789850 5.596152 7.095441 4.986396 4.728237 6.526118 3.561377 2.604100 1.774026 1.791307 0.000000 C7H11ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:10,9,8,7,5,4,6,1,3,2/CRV:2.3,3.3/rA:21ClOOCCCCC3C3CHHHHHHHHHHH/rB:;;s2;s3s4;s2s3;s1s4;s6;s8;s9;s4;s5;s5;s6;s7;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3079104 0.7540990 0.5456111 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= 3741 NPrTT= 18387 LenC2= 3534 LenP2D= 12170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.86D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -883.028683580744 -883.070501612810 -0.041818032066 -883.165793413215 -0.095291800405 -883.168547957578 -0.002754544363 -883.176382877375 -0.007834919797 -883.176842403559 -0.000459526184 -883.176861123200 -0.000018719641 -883.176867094530 -0.000005971330 -883.177068667923 -0.000201573393 -883.177068917304 -0.000000249381 -883.177068892010 0.000000025294 -883.177068971884 -0.000000079874 -883.177068976090 -0.000000004206 -883.177068976216 -0.000000000126 -883.177068976229 -0.000000000013 -883.177068976256 -0.000000000027 -883.177068976 16 8.798419939403e+02 -3.322546802454e+03 9.390094270481e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 1.35D+02 6.26D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 2.40D+01 1.01D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 5.07D-02 2.63D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 3.78D-05 8.85D-04. 34 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 4.32D-09 1.15D-05. 3 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 4.05D-13 4.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 289 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.370 -1.921 98.896 2.445 -2.658 70.382 137.841 -18.224 174.520 7.898 -8.767 117.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT613.100S 2018-01-17T12:08:32.000+01:00 -100.68777 -18.78243 -18.77684 -10.00406 -9.97573 -9.96493 -9.96392 -9.91447 -9.90628 -9.89915 -9.16643 -6.99242 -6.97849 -6.97822 -0.99387 -0.90739 -0.77812 -0.73486 -0.70862 -0.65053 -0.61837 -0.57167 -0.55405 -0.50138 -0.47490 -0.44868 -0.43669 -0.41710 -0.40713 -0.38206 -0.37672 -0.37346 -0.36896 -0.35320 -0.34495 -0.32023 -0.30536 -0.28814 -0.25512 -0.25188 -0.23176 -0.22784 -0.22110 -0.03717 -0.03100 0.04428 0.04668 0.08453 0.09575 0.09901 0.10851 0.11777 0.12775 0.13043 0.14033 0.15144 0.15322 0.15975 0.16445 0.16743 0.19774 0.20822 0.22623 0.23448 0.25295 0.25642 0.26716 0.27981 0.29333 0.31280 0.31637 0.32583 0.34114 0.34706 0.35579 0.35921 0.37555 0.38909 0.40018 0.42329 0.43225 0.47717 0.48705 0.51685 0.54433 0.59111 0.60722 0.66467 0.70712 0.72627 0.73502 0.77797 0.83332 0.84007 0.87127 0.88580 0.91173 0.91665 0.94604 0.96020 1.00690 1.01054 1.04477 1.05829 1.06166 1.06821 1.11195 1.13162 1.16559 1.19019 1.24820 1.28808 1.33312 1.34281 1.70541 1.76520 5.90453 5.90898 5.92632 8.66917 22.36022 22.43966 22.52364 22.55643 22.59608 22.60898 22.70319 41.50842 41.53652 217.54368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C H H H H H H H H H H H -0.046162 -0.266805 -0.246533 0.000886 -0.343915 -0.052023 -0.625171 -0.233045 -0.116441 -0.739382 0.256353 0.206894 0.240030 0.244129 0.281282 0.263734 0.241208 0.253806 0.223760 0.225720 0.231674 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.046162 -0.266805 -0.246533 0.257238 0.103010 0.192106 -0.080155 0.008163 0.137365 -0.058228 0.00000 5.06126482e-01 2.44915628e-03 1.08254995e+00 9.43698042e+01 -1.92066018e+00 9.88955165e+01 2.44455824e+00 -2.65825786e+00 7.03819787e+01 -0.0033 0.0012 0.0015 9.6105 17.2828 18.2286 27.0707 84.2321 95.2759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7158 84.1510 95.2191 137.0684 175.4507 185.8071 213.5309 233.7727 313.0320 352.3838 416.6329 425.9768 587.3419 630.5214 688.9178 720.4828 751.0484 805.6409 844.9847 885.2754 910.0179 935.5966 975.6081 993.6688 1008.3114 1051.0817 1053.2090 1086.3235 1098.3589 1112.2638 1173.2562 1199.1697 1241.2006 1251.3453 1274.1897 1289.1183 1299.0397 1304.5289 1330.6570 1352.9035 1396.3080 1436.5624 1461.0388 1470.1238 1471.2345 1686.2740 2969.1136 2972.2448 3037.3708 3043.6745 3046.4786 3048.6812 3079.8435 3104.9490 3106.1200 3112.1343 3138.8933 6.1600 2.5107 3.5450 1.8927 3.3220 2.8042 1.6637 2.8994 5.7323 3.4535 2.9800 3.6576 3.8601 3.9221 6.3932 2.6913 3.5813 2.6164 4.5024 1.8188 1.9272 2.4410 4.5432 1.0803 2.9673 1.9569 1.6703 3.1200 2.3671 2.3903 1.2134 1.2376 1.2611 1.2224 1.2797 1.2553 1.2735 1.3003 1.1574 1.3254 1.2324 1.1025 1.0473 1.0618 1.0837 6.2028 1.0368 1.0675 1.0861 1.0965 1.0864 1.0596 1.0975 1.0957 1.0982 1.0871 1.1083 0.0026 0.0105 0.0189 0.0210 0.0603 0.0570 0.0447 0.0934 0.3309 0.2527 0.3048 0.3910 0.7846 0.9187 1.7877 0.8231 1.1902 1.0005 1.8940 0.8398 0.9403 1.2589 2.5478 0.6284 1.7775 1.2737 1.0917 2.1693 1.6825 1.7423 0.9841 1.0486 1.1446 1.1278 1.2241 1.2291 1.2662 1.3037 1.2075 1.4293 1.4157 1.3405 1.3172 1.3520 1.3820 10.3919 5.3853 5.5565 5.9038 5.9850 5.9406 5.8025 6.1333 6.2238 6.2426 6.2034 6.4340 0.3183 0.8921 5.1566 2.9259 0.7629 3.0882 2.8739 7.0929 1.0573 2.2863 4.2740 10.6314 6.0443 12.9383 48.3820 3.6616 6.2617 12.4091 68.3656 3.9343 20.0285 4.6367 38.3346 57.9538 72.7422 0.9386 3.3247 97.2413 6.7223 2.7326 1.6339 13.9617 1.8082 5.7589 6.8244 15.0663 19.1453 10.8999 5.2072 0.9517 13.7616 11.4831 15.3619 22.0907 5.6225 17.8022 26.8243 47.3434 23.0308 24.1806 18.1066 23.9422 14.7318 1.9720 21.4261 32.0720 12.6315 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.23 0.13 0.03 -0.04 -0.15 -0.06 0.03 -0.05 0.01 -0.01 -0.08 -0.01 -0.02 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