Gaussian 09 GINC-KIMIK2024 CBGUSER 000117817 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 135.5489 0 1 AuxInfo=1/0/N:6,5,7,1,4,3,2/CRV:3.3,5.1/rA:12ClSOO1CCC3HHHHH/rB:s1;;;s3;s5;s2s3s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17217.inp" -scrdir="/scratch/" chk=000117817.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 000117817 1 2 3 4 5 6 7 8 9 10 11 12 35 32 16 16 12 12 12 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 5 5 5 6 6 6 2 7 5 7 7 6 8 9 10 11 12 2.0324 1.7952 1.4815 1.3502 1.1948 1.5104 1.1032 1.1032 1.0976 1.0998 1.0998 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 1 5 3 3 3 6 6 8 5 5 5 10 10 11 2 2 3 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 8 9 8 9 9 10 11 12 11 12 12 3 4 4 97.5228 117.3412 103.2496 107.3477 107.3482 113.914 113.9139 110.3964 111.2199 111.5815 111.5817 107.8431 107.8433 106.5439 104.1613 127.2855 128.5532 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 1 1 7 7 7 5 5 3 3 3 8 8 8 9 9 9 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 5 5 5 7 7 6 6 6 6 6 6 6 6 6 3 4 6 8 9 2 4 10 11 12 10 11 12 10 11 12 179.9859 0.0147 179.9973 -59.349 59.3434 -179.9837 -0.0131 -179.9964 -59.5281 59.5348 63.9316 -175.6001 -56.5372 -63.9239 56.5444 175.6073 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 54 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1830 NPrTT= 8675 LenC2= 1681 LenP2D= 5645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 6.98D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00448 0.00614 0.00629 0.02349 0.05199 0.05477 0.05691 0.05898 0.08506 0.11308 0.12978 0.13455 0.15682 0.16000 0.16113 0.22293 0.24151 0.25027 0.25770 0.26172 0.30843 0.32621 0.33298 0.33330 0.33708 0.33915 0.34038 0.35880 0.54635 0.91083 RFO step: Lambda=-3.63473796D-07. 1 2 0.00099344 0.00000074 0.00000078 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 4.24752 3.54525 2.85660 2.60547 2.33499 2.87529 2.08688 2.08687 2.08878 2.08384 2.08384 1.71990 2.02690 1.85828 1.87754 1.87752 1.97126 1.97125 1.90289 1.90762 1.93879 1.93880 1.89031 1.89031 1.89675 1.81544 2.22895 2.23880 -3.14092 0.00069 3.14132 -1.02412 1.02359 3.14148 -0.00013 -3.14158 -1.05676 1.05677 1.08480 -3.11356 -1.00003 -1.08480 1.00003 3.11355 0.00002 0.00003 0.00005 0.00011 0.00017 0.00022 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00016 -0.00003 0.00006 -0.00008 -0.00008 0.00006 0.00006 -0.00003 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00014 0.00006 0.00008 -0.00001 -0.00001 0.00000 0.00006 -0.00006 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00002 -0.00003 -0.00002 -0.00003 -0.00023 0.00018 -0.00012 0.00011 0.00023 0.00013 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00008 -0.00011 0.00016 -0.00002 -0.00002 0.00002 0.00002 -0.00015 -0.00015 0.00003 0.00003 0.00001 0.00001 0.00008 0.00003 0.00001 -0.00004 -0.00027 0.00000 0.00001 0.00011 -0.00009 0.00015 -0.00013 0.00000 -0.00007 0.00007 -0.00009 -0.00016 -0.00001 0.00009 0.00002 0.00016 0.00048 -0.00009 0.00028 0.00006 -0.00009 0.00050 -0.00006 -0.00005 -0.00005 0.00014 0.00014 0.00045 -0.00002 -0.00007 -0.00072 -0.00068 0.00057 0.00058 0.00016 0.00043 0.00008 0.00007 -0.00010 -0.00010 -0.00039 -0.00061 0.00023 0.00038 -0.00129 -0.00170 0.00007 0.00032 -0.00021 -0.00003 0.00038 -0.00003 0.00017 -0.00023 0.00058 0.00078 0.00038 -0.00057 -0.00037 -0.00077 0.00025 0.00009 0.00017 0.00017 0.00013 0.00063 -0.00003 -0.00003 -0.00004 0.00012 0.00012 0.00053 -0.00013 0.00010 -0.00075 -0.00070 0.00059 0.00060 0.00002 0.00027 0.00010 0.00010 -0.00009 -0.00009 -0.00031 -0.00058 0.00024 0.00033 -0.00157 -0.00170 0.00009 0.00043 -0.00030 0.00012 0.00025 -0.00003 0.00010 -0.00016 0.00049 0.00062 0.00037 -0.00049 -0.00036 -0.00061 4.24776 3.54533 2.85676 2.60564 2.33512 2.87592 2.08684 2.08685 2.08875 2.08396 2.08396 1.72043 2.02677 1.85837 1.87679 1.87683 1.97185 1.97186 1.90290 1.90790 1.93889 1.93890 1.89022 1.89022 1.89644 1.81486 2.22919 2.23913 3.14070 -0.00100 3.14141 -1.02369 1.02329 -3.14158 0.00012 3.14157 -1.05666 1.05661 1.08529 -3.11293 -0.99967 -1.08529 0.99967 3.11294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000066 0.003724 0.000994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.957423e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 4 5 5 5 6 6 6 2 7 5 7 7 6 8 9 10 11 12 2.2477 1.8761 1.5116 1.3788 1.2356 1.5215 1.1043 1.1043 1.1053 1.1027 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 1 5 3 3 3 6 6 8 5 5 5 10 10 11 2 2 3 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 8 9 8 9 9 10 11 12 11 12 12 3 4 4 98.5432 116.1328 106.4715 107.5748 107.5742 112.9448 112.9445 109.0273 109.2987 111.0845 111.085 108.3065 108.3066 108.6758 104.0168 127.7094 128.2738 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 1 1 7 7 7 5 5 3 3 3 8 8 8 9 9 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 5 5 5 7 7 6 6 6 6 6 6 6 6 3 4 6 8 9 2 4 10 11 12 10 11 12 10 11 180.0388 0.0397 179.9845 -58.6778 58.6475 -180.0064 -0.0073 180.0005 -60.5477 60.5483 62.1546 -178.3936 -57.2976 -62.1546 57.2973 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 135.5489 AuxInfo=1/0/N:6,5,7,1,4,3,2/CRV:3.3,5.1/rA:12ClSOO1CCC3HHHHH/rB:s1;;;s3;s5;s2s3s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 2.032405 0.000000 4.095021 2.496345 0.000000 2.981502 2.692381 2.293749 0.000000 5.301836 3.929772 1.481505 2.801375 0.000000 6.439440 4.765763 2.345592 4.240207 1.510379 0.000000 2.882492 1.795200 1.350183 1.194781 2.419769 3.621887 0.000000 5.426230 4.283154 2.094421 2.769133 1.103211 2.202092 2.677176 0.000000 5.425885 4.282936 2.094426 2.768926 1.103210 2.202091 2.677143 1.811762 0.000000 7.390606 5.807452 3.335761 4.958747 2.164717 1.097587 4.522915 2.588897 2.588848 0.000000 6.549059 4.772864 2.590795 4.629040 2.170875 1.099769 3.879033 3.114343 2.550548 1.775928 0.000000 6.549406 4.773141 2.590856 4.629189 2.170877 1.099768 3.879110 2.550510 3.114345 1.775930 1.762891 0.000000 5.8442418 0.8031918 0.7125564 -9.97978 -9.90737 -9.20693 -7.75541 -7.03508 -7.01768 -7.01676 -5.78122 -5.77264 -5.76208 -1.06325 -0.98795 -0.83773 -0.74197 -0.68103 -0.59814 -0.53332 -0.47142 -0.46893 -0.43458 -0.41427 -0.38314 -0.37924 -0.36370 -0.34114 -0.33281 -0.32566 -0.28784 -0.28731 -0.26390 -0.22840 -0.11375 -0.04673 0.00043 0.05983 0.08146 0.09349 0.14480 0.15191 0.17385 0.17869 0.19689 0.22179 0.23138 0.25930 0.26198 0.28210 0.32824 0.33369 0.36628 0.42170 0.45572 0.51359 0.51690 0.52753 0.55212 0.58202 0.61734 0.65187 0.66227 0.69203 0.69900 0.75704 0.79123 0.79339 0.84645 0.89915 0.93530 0.95312 1.04492 1.07195 1.07203 1.10982 1.24663 1.59537 1.66246 5.03035 5.04875 5.07789 5.83648 5.86657 5.89007 7.27644 8.54964 22.34564 22.46265 22.60644 41.47405 41.48769 191.51690 217.41181 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 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 -100.72614 -88.15220 -18.83219 -18.79375 -10.05992 -9.97978 -9.90737 -9.20693 -7.75541 -7.03508 -7.01768 -7.01676 -5.78122 -5.77264 -5.76208 -1.06325 -0.98795 -0.83773 -0.74197 -0.68103 -0.59814 -0.53332 -0.47142 -0.46893 -0.43458 -0.41427 -0.38314 -0.37924 -0.36370 -0.34114 -0.33281 -0.32566 -0.28784 -0.28731 -0.26390 -0.22840 -0.11375 -0.04673 0.00043 0.05983 0.08146 0.09349 0.14480 0.15191 0.17385 0.17869 0.19689 0.22179 0.23138 0.25930 0.26198 0.28210 0.32824 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0.01089 0.01136 -0.03750 0.01014 0.04438 0.07085 0.02237 -0.06834 -0.13569 0.05396 0.05213 -0.00536 -0.06879 -0.01295 0.02683 -0.01275 0.06095 -0.03720 0.31535 -0.60916 -0.59163 -1.33414 -0.45261 -1.22157 1.24024 0.38396 -0.29988 -0.06603 0.06441 0.00263 -0.55976 -0.36869 -0.08087 0.37441 0.31288 -0.73614 0.25650 0.11852 -0.07342 -0.31055 -0.15168 0.11084 -0.20578 -0.24552 -0.22036 -0.15492 -0.07729 0.04487 0.08540 0.94474 0.67185 -0.73302 -1.13450 -1.65907 -1.30952 0.72548 0.09073 0.19566 -0.00976 0.09683 0.00381 -0.01877 0.00289 0.00188 0.00161 -0.02084 -0.05349 -0.01591 -0.02543 -0.09485 -0.14786 0.00071 -0.00076 -0.01111 -0.00341 0.00000 -0.00001 0.00007 0.00002 0.00002 -0.00022 -0.00038 -0.00005 -0.00011 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00150 0.00444 -0.00199 0.05366 0.05762 0.10322 0.04738 0.02303 0.05712 0.03150 -0.09494 0.09913 0.02860 -0.10181 0.19759 0.05873 -0.06037 -0.00112 0.04288 -0.01514 -0.00503 -0.00602 0.00675 -0.02938 0.04512 -0.00273 -0.01530 0.13485 -0.03744 -0.08564 -0.05709 0.01717 -0.00277 -0.04806 -0.06971 -0.03845 -0.03685 -0.01856 -0.00418 -0.00248 0.02142 -0.07234 0.02603 0.02160 0.00429 -0.05333 -0.04569 -0.00607 -0.00111 -0.03507 -0.04755 0.01349 -0.20660 0.08655 -0.13460 -0.12554 0.00449 0.19355 0.51620 -0.87916 0.39882 0.64290 0.24132 -0.67939 -0.00990 -0.13077 -0.00521 -0.00114 -0.00103 0.00043 -0.00146 0.00355 0.00982 0.00396 -0.00131 0.01915 0.01166 -0.00383 0.00017 0.00187 0.00076 0.00001 0.00005 0.00011 0.00002 0.00073 0.00047 0.00401 0.00026 0.00078 0.00012 -0.00010 0.00001 0.00006 -0.00008 -0.00021 -0.00193 0.00209 -0.00525 -0.00123 0.00412 0.02792 0.01088 0.01140 0.03748 0.01013 -0.04440 0.07085 0.02235 -0.06832 0.13569 0.05400 -0.05209 -0.00511 0.06882 -0.01295 -0.02682 -0.01275 -0.06094 -0.03704 0.31524 -0.60932 -0.59166 1.33424 -0.45161 -1.22097 -1.24100 0.38406 -0.29980 0.06595 -0.06443 0.00259 -0.55984 0.36822 -0.08190 0.37481 0.31287 -0.73613 0.25668 0.11860 0.07347 -0.31054 -0.15159 -0.11043 -0.20580 -0.24531 -0.22007 0.15628 -0.07761 0.04153 -0.08684 0.94470 0.67166 -0.73302 -1.13471 1.65930 -1.00536 -1.10878 0.09143 0.19561 -0.00962 0.09688 0.00383 0.01876 0.00289 -0.00189 0.00160 -0.02085 -0.05354 -0.01591 -0.02542 -0.09484 -0.14786 0.00071 -0.00076 -0.01112 -0.00341 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74389 1.22394 0.97462 1.01191 1.10009 0.93710 1.78560 1.79667 1.80485 0.22842 0.22760 0.22776 0.70530 0.84748 0.94436 0.67494 0.84956 1.01398 0.74119 1.22711 0.98007 1.00573 1.12149 0.89982 1.78485 1.79520 1.81324 0.21205 0.21051 0.20811 0.53042 0.66423 0.89515 0.26329 0.53435 0.93976 1.13235 0.85933 0.95147 0.86427 0.98104 1.18771 1.27459 0.12738 0.39374 0.46357 1.13249 0.85917 0.98028 0.82251 1.26893 1.08637 1.04814 0.38565 0.18496 0.36298 1.17445 0.81421 0.75532 0.60457 0.73747 0.85487 0.98577 0.02584 0.08147 0.19986 1.17418 0.81435 0.72712 0.67802 0.89085 0.90265 0.94237 0.14765 0.17132 0.22633 1.17444 0.81416 0.80957 0.27630 0.85675 0.89835 0.78529 0.07926 0.09636 0.18211 0.51328 0.24801 0.51328 0.24801 0.50926 0.27201 0.50914 0.25252 0.50915 0.25252 3.6806 0.4162 0.0004 3.7040 -51.7087 -58.5903 -54.6287 -2.9218 -0.0004 -0.0014 3.2672 -3.6144 0.3472 -2.9218 -0.0004 -0.0014 103.7195 -21.8377 -0.0098 30.2817 -11.0067 -0.0031 28.7570 -10.7725 -0.0024 0.0002 -1641.2785 -273.0615 -69.2467 58.3513 -0.0601 50.0769 -0.0194 -0.0661 -0.0162 -318.5816 -295.0355 -54.7931 -0.0032 -0.0219 20.4914 0 0 0 0 0 0 0 0 0 0 0 0 135.5489 AuxInfo=1/0/N:6,5,7,1,4,3,2/CRV:3.3,5.1/rA:12ClSOO1CCC3HHHHH/rB:s1;;;s3;s5;s2s3s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 2.247688 0.000000 4.375876 2.583327 0.000000 3.216554 2.807518 2.353347 0.000000 5.586804 4.042299 1.511647 2.836471 0.000000 6.798756 4.952702 2.429906 4.311906 1.521538 0.000000 3.134417 1.876064 1.378755 1.235623 2.453980 3.711810 0.000000 5.689308 4.389977 2.124321 2.783490 1.104327 2.201069 2.701815 0.000000 5.689583 4.389958 2.124312 2.782999 1.104326 2.201066 2.701586 1.798405 0.000000 7.704375 5.973550 3.402286 4.968142 2.156038 1.105335 4.574328 2.549821 2.549817 0.000000 6.942491 4.989014 2.683456 4.722003 2.176751 1.102718 3.989697 3.114689 2.545347 1.789819 0.000000 6.942275 4.989037 2.683468 4.722301 2.176757 1.102718 3.989859 2.545360 3.114691 1.789819 1.791850 0.000000 5.5003263 0.7239803 0.6450748 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= 92 92 92 92 92 MxSgAt= 12 MxSgA2= 12. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 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= 8675 LenC2= 1665 LenP2D= 5562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 7.36D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 92 92 92 92 92 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1125.16486618863 -1124.60446796713 0.560398221508 -1125.10819521695 -0.503727249824 -1125.35641267982 -0.248217462872 -1125.36036704105 -0.003954361228 -1125.36614494674 -0.005777905691 -1125.36651802584 -0.000373079099 -1125.36685460499 -0.000336579154 -1125.36685798186 -0.000003376870 -1125.36686152487 -0.000003543004 -1125.36694558324 -0.000084058371 -1125.36694570531 -0.000000122069 -1125.36694570512 0.000000000184 -1125.36694572489 -0.000000019767 -1125.36694573044 -0.000000005554 -1125.36694573109 -0.000000000646 -1125.36694573111 -0.000000000016 -1125.36694573112 -0.000000000011 -1125.36694573 18 1.122559503178e+03 -3.539834705107e+03 8.549746832823e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 939524096 MDV= 928635227 LenX= 928635227 LenY= 928625570 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44804887e+00 1.63730491e-01 1.68368184e-04 1 2 3 4 5 6 7 8 9 10 11 12 17 16 8 8 6 6 6 1 1 1 1 1 -0.070485330 -0.036734270 -0.000024018 0.042914491 0.058422935 0.000035629 0.011214089 0.014176298 0.000023676 -0.015147558 -0.072644517 -0.000006613 0.001226164 0.000849806 0.000003317 0.010008396 0.003137482 0.000000174 0.014043495 0.042253824 -0.000028188 0.002521158 -0.002462490 -0.000680716 0.002519131 -0.002462663 0.000677788 0.003754659 -0.003334626 -0.000001115 -0.001284780 -0.000600265 -0.003437566 -0.001283915 -0.000601515 0.003437634 0.072644517 0.023321039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1125.38841794242 -1125.38843752059 -0.000019578172 -1125.38843494042 0.000002580173 -1125.38843909608 -0.000004155661 -1125.38843951614 -0.000000420069 -1125.38843953799 -0.000000021841 -1125.38843954262 -0.000000004635 -1125.38843954312 -0.000000000498 -1125.38843954313 -0.000000000016 -1125.38843954313 0.000000000003 -1125.38843954 10 1.121804097617e+03 -3.499859732412e+03 8.355430857422e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808224. IVT= 47374 IEndB= 47374 NGot= 939524096 MDV= 928635227 LenX= 928635227 LenY= 928625570 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.06746 -0.00355 -0.01071 -0.02516 -0.00859 -0.05556 -0.02523 0.22683 -0.66848 -0.52703 -0.60984 1.32058 -0.86394 -1.28726 -0.81522 -0.16991 -0.01544 -0.11038 -0.05837 -0.53364 -0.01996 0.32552 0.33491 0.30119 -0.61979 -0.10028 0.34875 0.07777 -0.33783 -0.08487 -0.09687 -0.27348 -0.12928 0.14924 -0.21165 -0.01873 0.06042 -0.09813 1.03933 0.27334 -0.60242 -1.11615 -1.43358 -1.15553 -1.24384 0.41999 0.24754 -0.01080 0.08296 0.01702 0.00224 -0.00163 -0.00137 -0.00079 -0.01403 -0.04451 -0.01005 -0.02822 -0.08967 -0.13874 -0.00245 -0.00002 -0.00920 -0.00202 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74391 1.22393 0.97494 1.01232 1.10168 0.93374 1.78395 1.79626 1.80465 0.22991 0.22854 0.22815 0.66596 0.83093 0.93780 0.70497 0.88133 1.02394 0.74124 1.22704 0.98123 1.00552 1.12915 0.89761 1.78345 1.79233 1.81339 0.21380 0.21210 0.20864 0.48925 0.61029 0.89070 0.33856 0.54521 0.95743 1.13243 0.85927 0.95553 0.88010 0.96494 1.17419 1.26958 0.14291 0.39971 0.46681 1.13259 0.85908 0.98530 0.84597 1.26429 1.05493 1.04441 0.39931 0.19577 0.37439 1.17448 0.81422 0.75485 0.61105 0.73060 0.84577 0.98556 0.02818 0.09066 0.19552 1.17420 0.81437 0.72650 0.68472 0.87737 0.90616 0.94216 0.13719 0.17288 0.22847 1.17463 0.81417 0.80820 0.33153 0.82615 0.86878 0.75677 0.08144 0.08701 0.18812 0.51237 0.24622 0.51236 0.24622 0.50550 0.27526 0.50791 0.25459 0.50791 0.25458 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O C C C H H H H H -0.106894 0.163063 -0.245474 -0.156042 -0.230892 -0.664030 0.063194 0.241411 0.241411 0.219238 0.237505 0.237510 0.00000 1.66198159e+00 2.05734357e-01 2.37633865e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2243 0.5229 0.0006 4.2566 -51.9025 -58.3449 -55.1035 -2.9524 -0.0002 -0.0032 3.2144 -3.2279 0.0135 -2.9524 -0.0002 -0.0032 122.4240 -20.7318 -0.0194 34.2567 -13.1835 -0.0027 34.3245 -10.7644 -0.0024 0.0019 -1825.3215 -279.7142 -70.1945 60.0962 0.0310 44.9685 -0.0318 0.0383 -0.0239 -352.4182 -329.0804 -56.7214 -0.0139 0.0077 20.1506 0 -1125.3884395 7.541E-9 5.938E-5 2.389863,-2.3998719,0.0100089,-2.1950733,-0.0001461,-0.0023811 C01 [X(C3H5Cl1O2S1)] 1.6619816 0.2057344 0.0002376 @ -0.000040000 -0.000023812 -0.000003867 0.000019268 -0.000016345 0.000002612 -0.000018793 0.000121977 0.000003164 -0.000029765 -0.000184858 0.000003763 0.000087035 -0.000144506 -0.000008123 0.000130265 0.000036231 0.000000324 -0.000000282 -0.000011490 0.000001124 -0.000084881 0.000020557 -0.000008223 -0.000081693 0.000017719 0.000008899 0.000009284 0.000058465 0.000000191 0.000004864 0.000062939 -0.000017046 0.000004698 0.000063124 0.000017181 135.5489 AuxInfo=1/0/N:6,5,7,1,4,3,2/CRV:3.3,5.1/rA:12ClSOO1CCC3HHHHH/rB:s1;;;s3;s5;s2s3s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000117817 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H5ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.5489 0 1 AuxInfo=1/0/N:6,5,7,1,4,3,2/CRV:3.3,5.1/rA:12ClSOO1CCC3HHHHH/rB:s1;;;s3;s5;s2s3s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32523.inp" -scrdir="/scratch/" chk=000117817-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 000117817 1 2 3 4 5 6 7 8 9 10 11 12 35 32 16 16 12 12 12 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 (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| 0.000210 0.000066 0.013729 0.003756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.555177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 417.1240726784 96 212 96 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 135.5489 AuxInfo=1/0/N:6,5,7,1,4,3,2/CRV:3.3,5.1/rA:12ClSOO1CCC3HHHHH/rB:s1;;;s3;s5;s2s3s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 2.247689 0.000000 4.375876 2.583327 0.000000 3.216553 2.807518 2.353348 0.000000 5.586804 4.042299 1.511647 2.836472 0.000000 6.798756 4.952703 2.429907 4.311906 1.521538 0.000000 3.134417 1.876064 1.378755 1.235623 2.453981 3.711811 0.000000 5.689309 4.389978 2.124322 2.783491 1.104327 2.201069 2.701815 0.000000 5.689584 4.389958 2.124313 2.782999 1.104327 2.201066 2.701586 1.798404 0.000000 7.704375 5.973550 3.402286 4.968143 2.156038 1.105335 4.574328 2.549821 2.549817 0.000000 6.942491 4.989014 2.683455 4.722003 2.176750 1.102719 3.989697 3.114688 2.545347 1.789820 0.000000 6.942276 4.989037 2.683468 4.722302 2.176757 1.102718 3.989860 2.545359 3.114691 1.789819 1.791850 0.000000 C3H5ClO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 135.5489 AuxInfo=1/0/N:6,5,7,1,4,3,2/CRV:3.3,5.1/rA:12ClSOO1CCC3HHHHH/rB:s1;;;s3;s5;s2s3s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 5.5003256 0.7239802 0.6450747 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= 8675 LenC2= 1665 LenP2D= 5562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 7.36D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 91 92 92 92 92 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1125.18788353081 -1125.13640303450 0.051480496315 -1125.19188685070 -0.055483816198 -1124.79339507450 0.398491776195 -1125.37730021139 -0.583905136891 -1125.38542880223 -0.008128590833 -1125.38808728657 -0.002658484344 -1125.38829426211 -0.000206975542 -1125.38835445437 -0.000060192258 -1125.38836417283 -0.000009718462 -1125.38837046097 -0.000006288136 -1125.38837118493 -0.000000723959 -1125.38847738302 -0.000106198096 -1125.38847753793 -0.000000154907 -1125.38847751682 0.000000021114 -1125.38847754052 -0.000000023702 -1125.38847754388 -0.000000003361 -1125.38847754392 -0.000000000043 -1125.38847754395 -0.000000000024 -1125.38847754394 0.000000000004 -1125.38847754 20 1.121804152012e+03 -3.499859883832e+03 8.355431815967e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808380. IVT= 47530 IEndB= 47530 NGot= 939524096 MDV= 928635071 LenX= 928635071 LenY= 928625414 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11767153. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.54D-15 2.56D-09 XBig12= 1.92D+02 8.11D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.54D-15 2.56D-09 XBig12= 9.27D+01 3.18D+00. 36 vectors produced by pass 2 Test12= 5.54D-15 2.56D-09 XBig12= 1.02D+00 5.11D-01. 36 vectors produced by pass 3 Test12= 5.54D-15 2.56D-09 XBig12= 2.54D-03 1.30D-02. 25 vectors produced by pass 4 Test12= 5.54D-15 2.56D-09 XBig12= 5.06D-07 1.59D-04. 7 vectors produced by pass 5 Test12= 5.54D-15 2.56D-09 XBig12= 3.68D-11 1.40D-06. 2 vectors produced by pass 6 Test12= 5.54D-15 2.56D-09 XBig12= 1.56D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.628 2.722 63.184 0.006 0.004 33.538 186.325 22.531 150.923 0.024 0.012 48.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT154.200S Tue Oct 3 15:41:07 2017 -100.72243 -88.16158 -18.84034 -18.79972 -10.07025 -9.98416 -9.91419 -9.19923 -7.75929 -7.02807 -7.01053 -7.00977 -5.78545 -5.77795 -5.76651 -1.04331 -0.97205 -0.78245 -0.73491 -0.68209 -0.59915 -0.53414 -0.46171 -0.45592 -0.43528 -0.40615 -0.37935 -0.37324 -0.36436 -0.34325 -0.33233 -0.30390 -0.28787 -0.28114 -0.26462 -0.23660 -0.16425 -0.06356 -0.03303 0.04163 0.07651 0.08874 0.14048 0.14438 0.16253 0.17073 0.18006 0.20690 0.23283 0.25346 0.25828 0.27509 0.31980 0.32692 0.36462 0.41059 0.44528 0.49830 0.51458 0.52441 0.53614 0.58172 0.62648 0.64679 0.67079 0.69047 0.70926 0.74947 0.77204 0.78657 0.84251 0.87581 0.91765 0.94347 1.04464 1.05926 1.06175 1.09402 1.22811 1.59582 1.64404 5.04740 5.06047 5.07736 5.84235 5.85854 5.88623 7.25615 8.51838 22.31847 22.45741 22.59528 41.45866 41.47655 191.48095 217.36965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O C C C H H H H H -0.106920 0.163115 -0.245479 -0.156038 -0.230898 -0.664028 0.063166 0.241412 0.241412 0.219239 0.237508 0.237512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl S O O C C C -0.106920 0.163115 -0.245479 -0.156038 0.251926 0.030231 0.063166 0.00000 -1.65150473e+00 -2.78054351e-01 2.29485035e-04 1.09627534e+02 2.72238728e+00 6.31843399e+01 6.48913691e-03 3.67063370e-03 3.35383705e+01 -12.2650 -5.0695 -0.0019 0.0016 0.0032 14.7224 43.7868 72.2215 98.0223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1492 72.1083 98.0146 102.4437 175.1289 238.0963 289.7877 363.0637 430.2019 465.5870 601.5968 765.0458 792.1193 803.2248 1010.4891 1057.6460 1114.9699 1127.6925 1249.2263 1352.9709 1404.3183 1461.6359 1473.8523 1484.8096 1673.8042 3001.1880 3019.8854 3083.8946 3096.9273 3118.1901 3.6198 4.7992 3.0749 6.5798 8.3883 1.1777 6.9280 3.7033 16.3716 20.2813 11.7086 9.0543 4.1988 1.0961 2.0930 10.8286 2.2721 1.4086 1.1542 1.3151 1.2492 1.0388 1.0696 1.0676 12.0852 1.0363 1.0580 1.1076 1.0979 1.1036 0.0038 0.0147 0.0174 0.0407 0.1516 0.0393 0.3428 0.2876 1.7852 2.5903 2.4967 3.1223 1.5522 0.4166 1.2592 7.1368 1.6642 1.0554 1.0612 1.4183 1.4515 1.3076 1.3689 1.3867 19.9487 5.4995 5.6848 6.2061 6.2043 6.3220 0.0637 1.1331 4.7626 1.4365 1.0063 0.5208 17.8506 3.2388 4.2564 11.4706 7.7674 37.1127 1.5507 4.6905 53.3250 717.9631 20.2521 6.5563 0.0000 9.0636 28.7903 13.3898 6.0764 15.0794 219.6030 13.4813 15.8463 4.7824 21.5681 37.5349 17 16 8 8 6 6 6 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 0.28 0.00 0.00 -0.09 0.13 0.21 -0.26 -0.13 -0.21 -0.26 0.00 0.00 0.27 -0.12 -0.22 0.44 0.12 0.22 0.44 0.00 0.00 -0.13 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 0.32 0.00 0.00 -0.26 0.00 0.00 0.06 0.00 0.00 0.11 0.07 0.23 -0.43 -0.07 -0.23 -0.43 0.00 0.00 -0.07 -0.04 -0.26 0.25 0.04 0.26 0.25 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.30 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 0.07 0.00 0.00 -0.11 0.15 -0.25 0.30 -0.15 0.25 0.30 0.00 0.00 0.47 -0.20 0.30 -0.15 0.20 -0.30 -0.15 -0.12 0.20 0.00 0.10 -0.13 0.00 -0.02 -0.15 0.00 0.03 -0.22 0.00 0.11 0.06 0.00 -0.08 0.31 0.00 0.02 -0.22 0.00 0.24 0.06 0.00 0.24 0.05 0.00 0.05 0.52 0.00 -0.22 0.31 0.00 -0.23 0.31 0.00 0.28 -0.07 0.00 0.10 0.13 0.00 -0.09 -0.18 0.00 -0.35 -0.02 0.00 -0.05 -0.06 0.00 -0.24 0.18 0.00 -0.13 -0.06 0.00 0.05 -0.06 -0.01 0.05 -0.06 0.01 -0.09 0.42 0.00 -0.41 0.19 0.00 -0.41 0.19 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.10 -0.16 0.03 -0.10 -0.16 0.00 0.00 0.60 -0.36 0.31 -0.23 0.36 -0.31 -0.23 0.13 0.07 0.00 0.09 -0.09 0.00 -0.18 0.17 0.00 0.30 -0.09 0.00 -0.34 0.05 0.00 -0.27 -0.09 0.00 -0.05 -0.03 0.00 -0.42 0.04 0.01 -0.42 0.04 -0.01 -0.32 -0.17 0.00 -0.21 -0.09 0.00 -0.21 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