Gaussian 09 GINC-KIMIK2080 CBGUSER 000149428 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 87.48450000000001 0 1 AuxInfo=1/0/N:5,4,3,1,2/rA:10ClOCCCHHHHH/rB:;s2;s2s3;s1s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32428.inp" -scrdir="/scratch/" chk=000149428.chk nprocshared=4 mem=3GB #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 000149428 1 2 3 4 5 6 7 8 9 10 35 16 12 12 12 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 3 3 4 4 5 5 5 3 4 4 5 6 7 8 9 10 1.7749 1.4295 1.4334 1.4964 1.4899 1.0814 1.0823 1.0823 1.0945 1.0938 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 2 2 4 4 5 2 2 3 3 7 1 1 1 3 3 9 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 6 5 6 6 7 8 7 8 8 3 9 10 9 10 10 113.474 119.5596 120.0246 117.257 115.7842 117.5765 117.4009 118.9077 118.2261 114.8433 110.061 108.0648 107.2816 112.5247 110.2379 108.5028 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 5 5 6 6 2 2 2 4 4 4 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 8 7 8 1 9 10 1 9 10 1 9 10 5.5761 152.8352 -144.067 3.1921 113.4206 -7.1654 -128.4348 179.5375 58.9515 -62.3179 -30.3927 -150.9786 87.7519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 49 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 10 10 10 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 4775 LenC2= 961 LenP2D= 3632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.64D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.02411 0.03276 0.04119 0.05551 0.06046 0.13767 0.15111 0.15905 0.16009 0.16191 0.16391 0.19580 0.21400 0.22593 0.30952 0.33034 0.34210 0.34481 0.34828 0.35717 0.35785 0.36033 0.38131 RFO step: Lambda=-7.82113083D-07. 1 2 3 0.00136720 0.00000170 0.00000000 0.00000343 0.00000305 0.00000305 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3.57554 2.84942 2.84639 2.84265 2.83927 2.07319 2.07430 2.07191 2.07791 2.08104 2.03240 1.98157 2.09344 2.06684 2.02553 2.00085 2.01313 2.08592 2.07689 2.02318 1.93057 1.84812 1.83230 1.95230 1.95388 1.94006 -0.03480 2.62907 -2.69884 -0.03497 1.46749 -0.58814 -2.77882 2.67242 0.61679 -1.57390 -0.93587 -2.99150 1.10100 -0.00007 -0.00001 0.00004 -0.00019 0.00018 0.00010 0.00010 0.00012 0.00008 0.00004 0.00010 -0.00003 -0.00003 0.00008 -0.00008 0.00013 0.00001 -0.00002 0.00001 -0.00008 0.00002 0.00006 0.00006 -0.00008 -0.00010 0.00006 0.00002 -0.00018 0.00013 -0.00007 -0.00006 -0.00009 -0.00003 0.00005 0.00002 0.00007 -0.00001 -0.00004 0.00001 -0.00079 -0.00083 -0.00085 0.00008 0.00018 0.00004 0.00000 0.00010 0.00008 0.00008 -0.00013 0.00059 0.00009 -0.00025 -0.00005 0.00123 0.00019 -0.00045 -0.00047 0.00005 0.00010 0.00041 -0.00011 0.00023 -0.00010 -0.00053 0.00193 -0.00009 0.00241 0.00039 0.00054 -0.00016 0.00043 0.00028 -0.00042 0.00017 -0.00023 -0.00094 -0.00035 -0.00002 0.00024 0.00034 -0.00073 0.00039 0.00023 0.00026 0.00023 0.00015 0.00003 0.00112 -0.00027 -0.00015 0.00053 -0.00076 0.00051 0.00110 0.00015 -0.00018 -0.00081 0.00013 0.00029 0.00083 -0.00071 -0.00070 0.00032 -0.00090 -0.00307 0.00016 -0.00200 -0.00272 -0.00272 -0.00204 -0.00201 -0.00201 -0.00133 -0.00271 -0.00271 -0.00204 -0.00081 -0.00059 -0.00051 -0.00065 0.00056 0.00027 0.00025 0.00033 0.00023 0.00012 0.00098 0.00032 -0.00006 0.00028 -0.00081 0.00174 0.00130 -0.00031 -0.00066 -0.00077 0.00024 0.00069 0.00073 -0.00048 -0.00079 -0.00021 0.00103 -0.00315 0.00257 -0.00161 -0.00218 -0.00289 -0.00162 -0.00172 -0.00243 -0.00116 -0.00294 -0.00365 -0.00238 3.57474 2.84883 2.84587 2.84200 2.83984 2.07346 2.07455 2.07224 2.07814 2.08116 2.03338 1.98189 2.09338 2.06713 2.02473 2.00259 2.01443 2.08561 2.07623 2.02242 1.93081 1.84881 1.83302 1.95182 1.95308 1.93986 -0.03376 2.62592 -2.69627 -0.03658 1.46531 -0.59102 -2.78044 2.67070 0.61436 -1.57506 -0.93881 -2.99515 1.09862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000083 0.003336 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.422624e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 2 3 3 3 4 4 5 5 5 3 4 4 5 6 7 8 9 10 1.8921 1.5078 1.5062 1.5043 1.5025 1.0971 1.0977 1.0964 1.0996 1.1012 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 4 4 5 2 2 3 3 7 1 1 1 3 3 9 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 6 5 6 6 7 8 7 8 8 3 9 10 9 10 10 116.4478 113.5358 119.9453 118.4212 116.0545 114.6404 115.3438 119.5143 118.9973 115.9198 110.6135 105.8892 104.9829 111.8587 111.949 111.1574 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 5 5 6 6 2 2 2 4 4 4 6 6 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 8 7 8 1 9 10 1 9 10 1 9 -1.9938 150.6348 -154.6321 -2.0035 84.081 -33.6978 -159.2148 153.1182 35.3394 -90.1776 -53.6213 -171.4 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 87.48450000000001 AuxInfo=1/0/N:5,4,3,1,2/rA:10ClOCCCHHHHH/rB:;s2;s2s3;s1s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; 0.000000 3.654583 0.000000 2.680365 1.429538 0.000000 4.109354 1.433356 1.496444 0.000000 1.774918 2.441349 1.489904 2.586576 0.000000 2.743645 2.176784 1.081430 2.211593 2.188839 0.000000 4.514651 2.159219 2.230826 1.082309 2.788348 3.101876 0.000000 4.880803 2.157227 2.223189 1.082262 3.513628 2.504159 1.823988 0.000000 2.356500 2.500879 2.160359 2.900761 1.094509 3.058524 2.868592 3.954122 0.000000 2.345279 3.223072 2.131622 2.888863 1.093844 2.718933 2.821539 3.733806 1.776042 0.000000 14.9145849 1.9308105 1.8614061 -9.17577 -7.00138 -6.98757 -6.98725 -1.02373 -0.80511 -0.66243 -0.60970 -0.55784 -0.46892 -0.44692 -0.42814 -0.38528 -0.36569 -0.35937 -0.28156 -0.26220 -0.25592 -0.22735 0.00032 0.04234 0.05167 0.08634 0.11107 0.13047 0.15842 0.17441 0.20226 0.23731 0.26373 0.28342 0.28948 0.30990 0.34038 0.36068 0.36305 0.40420 0.41613 0.53724 0.61113 0.68136 0.70895 0.72212 0.78212 0.80521 0.86166 0.91083 0.95011 1.06027 1.07429 1.13340 1.15504 1.26152 1.60104 5.89596 5.90224 5.91396 8.67810 22.37560 22.54018 22.60467 41.47758 217.56073 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 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 -100.69496 -18.78546 -9.96805 -9.95717 -9.95570 -9.17577 -7.00138 -6.98757 -6.98725 -1.02373 -0.80511 -0.66243 -0.60970 -0.55784 -0.46892 -0.44692 -0.42814 -0.38528 -0.36569 -0.35937 -0.28156 -0.26220 -0.25592 -0.22735 0.00032 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0.00027 0.00044 -0.00022 -0.00200 -0.00882 -0.01865 -0.00240 -0.01788 -0.03982 -0.00795 0.00938 0.06900 -0.07616 0.01964 -0.09645 0.03045 -0.05242 -0.17336 -0.01215 -0.07303 -0.22438 0.50343 -0.73174 0.07685 1.12293 0.26550 -0.38356 -1.87771 0.20273 -0.52306 -0.68489 -0.73767 -1.20374 0.30855 -0.33424 0.81894 0.55565 0.45462 -0.21272 -0.14183 0.48935 0.25335 0.32955 0.18314 -0.55286 -1.23310 1.26739 0.22194 2.10979 0.87708 0.69319 0.67285 0.11397 -0.59896 0.17402 0.10676 -0.02391 -0.02757 -0.10010 0.10906 0.10631 -0.05379 -0.00399 -0.00001 0.00003 -0.00035 -0.00018 -0.00037 -0.00040 -0.00005 0.00002 -0.00016 0.00414 0.05634 -0.08221 -0.02528 -0.10376 -0.08530 0.08748 -0.16443 -0.11515 -0.05239 0.03358 0.06586 0.07779 0.08160 0.07716 0.00880 0.06655 -0.07632 -0.02923 0.00908 0.04559 0.09102 0.06476 -0.02426 -0.03169 -0.02626 0.03249 0.07207 0.09380 0.02058 0.03243 -0.05912 0.01250 0.01084 -0.22301 0.07635 -0.07335 0.07192 -0.13083 -0.13666 -0.02437 0.33411 -0.25409 0.07824 0.73978 0.87247 -0.12818 -0.70504 0.45272 -0.06977 0.01857 0.01010 0.00777 0.03137 0.02400 -0.01042 -0.00351 -0.00229 0.00624 0.00002 -0.00027 0.00099 0.00060 0.00413 0.00046 0.00050 -0.00013 0.00209 -0.01364 -0.02296 -0.00516 -0.01475 -0.03416 -0.03436 0.02435 -0.07890 -0.12410 -0.03651 0.01486 0.02182 0.12358 0.11206 0.14236 -0.02777 0.32822 -0.23976 -0.56678 0.22739 1.33802 1.32999 1.11762 0.30770 -0.18025 0.07611 0.69774 0.82519 1.26907 -0.45174 -0.28914 0.12899 -0.05910 0.32702 -0.54459 -0.05729 -0.12870 0.01142 0.03193 -1.15158 -0.15574 -1.26620 1.20723 0.20425 -1.56350 -1.77641 0.01659 0.57167 -0.36755 0.32424 -0.18499 -0.03899 -0.10618 -0.03829 -0.12702 0.10264 0.09383 0.01551 -0.00639 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 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74381 1.22407 0.97362 1.01221 1.08220 0.91996 1.78831 1.80026 1.80025 0.22829 0.22756 0.22768 0.74211 0.89163 0.89022 0.64544 0.89417 0.91096 1.13261 0.85903 0.97326 0.93773 1.05136 1.03217 1.28275 0.26766 0.28553 0.43096 1.17432 0.81414 0.77082 0.44847 0.84700 0.82097 0.94074 -0.02764 0.07535 0.13325 1.17428 0.81429 0.76487 0.58442 0.90693 0.77258 0.96426 0.11079 0.08002 0.19097 1.17428 0.81413 0.73565 0.76852 0.78835 0.94928 0.93764 0.06661 0.22401 0.18597 0.51915 0.21243 0.52016 0.26399 0.51952 0.25522 0.50819 0.20255 0.51253 0.22520 1.2390 -2.7604 -0.1549 3.0297 -40.3675 -37.9254 -34.6012 -2.5531 -1.7419 -1.2393 -2.7362 -0.2940 3.0302 -2.5531 -1.7419 -1.2393 60.3947 -2.5078 2.3717 13.0578 -4.7385 -1.3366 16.3143 -0.0111 1.6736 -0.2484 -664.2734 -91.2758 -69.0035 1.2208 -4.3420 12.8517 1.6450 -6.3435 3.0820 -126.5262 -119.5893 -28.3774 -1.1254 -0.5008 2.7981 0 0 0 0 0 0 0 0 0 0 87.48450000000001 AuxInfo=1/0/N:5,4,3,1,2/rA:10ClOCCCHHHHH/rB:;s2;s2s3;s1s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; 0.000000 3.540119 0.000000 2.799854 1.507849 0.000000 4.180504 1.506243 1.504267 0.000000 1.892096 2.559119 1.502479 2.603200 0.000000 3.010354 2.190513 1.097084 2.244403 2.215633 0.000000 4.563318 2.202791 2.257118 1.097670 2.816705 3.177955 0.000000 5.045745 2.210134 2.250330 1.096409 3.542767 2.558157 1.859871 0.000000 2.434813 2.691794 2.167197 2.767772 1.099584 3.119602 2.597814 3.837743 0.000000 2.422837 3.482818 2.169582 3.138904 1.101241 2.616084 3.259600 3.934652 1.815468 0.000000 12.4828914 1.9391897 1.7978538 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 10 10 10 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 10 10 10 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 10 10 10 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 10 10 10 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 10 10 10 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 10 10 10 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 990 NPrTT= 4775 LenC2= 958 LenP2D= 3582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.74D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -652.145091009656 -652.158876599852 -0.013785590195 -652.192013172766 -0.033136572914 -652.194743851058 -0.002730678292 -652.201402267579 -0.006658416521 -652.201501080484 -0.000098812905 -652.201508687469 -0.000007606986 -652.201508962051 -0.000000274582 -652.201569878499 -0.000060916448 -652.201569918232 -0.000000039733 -652.201569915066 0.000000003167 -652.201569921701 -0.000000006636 -652.201569922357 -0.000000000656 -652.201569922374 -0.000000000017 -652.201569922372 0.000000000002 -652.201569922 15 6.505729779568e+02 -1.973532055546e+03 4.554395335447e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676391. IVT= 33258 IEndB= 33258 NGot= 402653184 MDV= 399866896 LenX= 399866896 LenY= 399861831 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87468845e-01 -1.08602804e+00 -6.09463118e-02 1 2 3 4 5 6 7 8 9 10 17 8 6 6 6 1 1 1 1 1 -0.039871882 0.016829933 -0.012722790 0.020392638 0.060495766 0.014091789 -0.009137080 -0.022170492 -0.002842653 0.003264045 -0.030533039 -0.006409345 0.014658814 -0.024446570 0.011968247 -0.002188796 0.007384370 -0.010227189 0.002612667 -0.004343543 0.010600451 0.008178409 0.000774914 -0.007205956 0.004930866 0.002298986 0.002182349 -0.002839680 -0.006290326 0.000565095 0.060495766 0.017640497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.216136237571 -652.216233192489 -0.000096954918 -652.216213500621 0.000019691868 -652.216241596221 -0.000028095600 -652.216242146220 -0.000000549999 -652.216198087648 0.000044058572 -652.216198174933 -0.000000087284 -652.216198160041 0.000000014892 -652.216198178320 -0.000000018279 -652.216198178862 -0.000000000543 -652.216198178867 -0.000000000005 -652.216198178884 -0.000000000017 -652.216198179 12 6.500547478385e+02 -1.961211168419e+03 4.497008143581e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676391. IVT= 33258 IEndB= 33258 NGot= 402653184 MDV= 399866896 LenX= 399866896 LenY= 399861831 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= 2346 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 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 -100.689834 -18.787215 -9.977641 -9.969405 -9.967190 -9.168438 -6.994455 -6.980535 -6.980207 -0.978379 -0.774650 -0.670799 -0.611032 -0.553388 -0.468526 -0.439940 -0.415306 -0.370625 -0.364741 -0.343568 -0.289319 -0.257744 -0.254370 -0.227423 -0.040446 0.017955 0.036518 0.084688 0.097457 0.107809 0.148992 0.157009 0.196263 0.229063 0.254244 0.272761 0.297462 0.304119 0.314986 0.345339 0.365840 0.399531 0.410998 0.527195 0.613958 0.686220 0.717691 0.736479 0.779323 0.809833 0.832506 0.913468 0.959393 1.000096 1.074954 1.125543 1.141608 1.264556 1.561422 5.898669 5.906992 5.920983 8.644505 22.361404 22.525698 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-0.05839 -0.00011 -0.21627 0.09018 -0.00297 0.25472 0.81481 -0.99171 -1.25767 0.22721 -0.40977 -0.60817 2.65745 -0.87667 0.61541 -0.10958 0.01242 0.02103 -0.06978 -0.03464 -0.09464 -0.04534 0.07397 0.00682 -0.00557 -0.00001 -0.00010 -0.00036 -0.00006 -0.00042 -0.00023 -0.00003 0.00003 0.00001 0.02352 -0.00353 -0.02159 0.14357 -0.04223 -0.14446 -0.01238 0.12986 -0.03840 -0.14378 -0.09758 -0.03120 0.04299 -0.00362 0.08817 -0.03608 -0.00747 0.01234 -0.03056 -0.01782 -0.04852 0.00013 -0.12199 0.02343 -0.05396 0.01132 -0.08211 0.15123 -0.01102 0.01908 0.06505 -0.04033 -0.08342 -0.02313 -0.16077 0.00144 0.12308 0.11243 -0.14362 -0.00835 -0.23371 0.12856 0.23736 0.00928 0.76443 0.01322 0.91227 0.59392 0.57301 0.10477 -0.00346 0.00040 0.00413 0.01747 0.02797 0.01358 0.00246 0.00711 0.00338 0.00004 -0.00015 0.00036 -0.00033 0.00279 0.00119 0.00000 0.00031 -0.00006 -0.00210 0.00388 -0.00958 0.03350 -0.02409 -0.05045 -0.02406 0.08970 -0.04194 -0.08566 -0.07904 -0.03471 0.06776 -0.02246 0.18646 -0.12759 -0.01329 0.00228 -0.48885 -0.36137 -0.92548 0.00260 -1.31773 -0.11347 -0.76846 0.50869 -0.33308 1.50259 0.34383 -0.12483 0.25060 -1.10852 -0.29677 -2.05958 -0.55775 -0.02667 0.27227 -0.03958 0.05736 -0.70267 -0.29201 -0.63670 -1.25735 -0.00216 -1.21475 0.66325 -2.50422 -0.89269 -1.18635 0.11202 -0.01327 0.01986 0.02632 -0.07715 -0.07891 -0.10563 0.02612 0.01749 -0.01669 -0.00001 -0.00005 -0.00020 -0.00033 -0.00022 -0.00030 -0.00007 0.00004 0.00011 0.00728 0.06003 -0.06892 -0.04979 -0.12032 0.03703 0.10528 0.16540 -0.11718 0.07323 0.08705 -0.03325 -0.03847 -0.08695 0.01040 -0.01195 -0.02758 -0.04795 0.09264 0.01144 -0.05626 -0.04486 0.02277 -0.12914 -0.04411 0.00912 -0.06635 -0.11367 -0.03103 0.01151 -0.04536 -0.03555 0.05113 0.03081 -0.15495 0.04814 0.07414 0.17984 -0.15194 0.03005 0.01665 0.19892 -0.12243 0.00010 0.69901 0.61269 -0.10560 -1.12828 0.12978 0.06895 -0.01295 -0.00701 0.00420 0.02378 0.02067 -0.00781 -0.00721 0.00326 0.00469 -0.00002 0.00037 -0.00036 0.00385 0.00070 -0.00055 0.00034 -0.00050 -0.00204 -0.00724 -0.01089 -0.01030 -0.01112 -0.04218 0.01206 0.03349 0.07747 -0.09819 0.06460 0.06197 -0.04872 -0.03352 -0.16809 0.01798 -0.09350 -0.14057 -0.19580 0.55413 -0.10644 -1.35257 -0.42897 0.04453 -1.73579 0.00971 -0.20266 -0.63383 -1.07140 -0.80651 0.66448 0.55477 -0.89094 0.66501 0.66817 -0.01666 -0.24048 0.40401 0.15900 0.62486 -0.16003 0.35791 -1.23818 1.10176 0.53162 -1.02518 -1.79063 0.12427 1.68186 0.76214 -0.23298 0.17347 0.11665 -0.02465 0.03303 -0.08436 0.08540 0.12825 -0.03205 0.00822 -0.00002 -0.00003 -0.00037 -0.00036 -0.00011 -0.00045 -0.00008 0.00000 -0.00014 0.00429 0.06317 -0.07497 -0.04698 -0.09729 -0.12547 0.05708 -0.18861 -0.03295 0.03113 -0.09672 -0.06561 -0.03038 0.08929 0.04014 0.01292 0.03756 0.10287 0.00168 -0.01341 -0.05113 0.08003 0.08399 -0.02341 -0.05822 -0.05066 0.03910 0.03158 0.09658 0.00257 0.01850 0.04503 0.01622 0.04742 -0.21328 0.08652 -0.03547 0.06952 -0.16753 -0.20640 -0.02379 0.36466 -0.31964 0.22024 0.12124 -1.14766 -0.33619 -0.27364 0.59889 0.09266 0.01505 0.00705 0.01059 0.03604 0.02195 -0.01318 -0.00085 0.00344 0.00698 0.00003 0.00005 0.00143 0.00364 0.00033 0.00078 0.00054 -0.00004 0.00208 -0.00685 -0.01876 -0.00138 -0.02206 -0.03512 -0.05887 0.01391 -0.11044 -0.06807 0.02802 -0.09038 -0.03929 -0.03840 0.15959 0.13928 -0.05136 0.10048 0.30554 0.33522 -0.18683 -1.03359 1.31456 1.40653 0.29991 -0.49086 -0.08853 0.91316 0.64700 1.14683 -0.56708 -0.25099 -0.07988 0.16335 -0.37618 -0.46882 -0.07596 -0.11374 -0.40281 -0.48346 -1.06583 -0.17272 -1.08071 1.14896 -0.13002 -0.14502 2.36461 0.53707 -0.21173 -0.92035 -0.11926 -0.16405 -0.08635 -0.11048 -0.06253 -0.11764 0.10984 0.06037 -0.00477 -0.01097 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 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74383 1.22403 0.97399 1.01245 1.08315 0.92707 1.78941 1.79555 1.80231 0.22875 0.22824 0.22793 0.74928 0.82798 0.91151 0.72316 0.82145 0.97900 1.13278 0.85891 0.98244 0.96168 1.03484 0.94005 1.32226 0.29692 0.28442 0.46498 1.17443 0.81416 0.76804 0.47922 0.85266 0.76849 0.94344 -0.04191 0.08225 0.11904 1.17441 0.81428 0.76607 0.60439 0.89554 0.72774 0.97030 0.10769 0.08428 0.20402 1.17444 0.81413 0.73620 0.78246 0.78361 0.86899 0.94841 0.10155 0.18921 0.20735 0.51295 0.22799 0.51271 0.26755 0.51253 0.25727 0.50707 0.21953 0.50673 0.23240 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C H H H H H -0.049099 -0.279274 0.040176 -0.348721 -0.606356 0.259062 0.219747 0.230198 0.273404 0.260863 0.00000 6.18443547e-01 -1.41245311e+00 -6.37252328e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5719 -3.5901 -0.1620 3.9225 -39.6595 -38.6125 -34.5027 -1.6869 -0.2917 -0.8158 -2.0679 -1.0209 3.0889 -1.6869 -0.2917 -0.8158 63.0943 -14.4087 -4.3509 11.3455 -10.0296 -3.4329 17.6362 -5.1260 -0.9035 0.4309 -660.8912 -120.7186 -66.3606 24.5286 21.4806 37.1109 1.5406 21.2852 0.8100 -128.0329 -120.9679 -33.5972 -0.2464 8.7811 11.0208 0 -652.2161982 8.781E-9 1.697E-4 -1.5374605,-0.7590277,2.2964882,-1.2541878,-0.2168475,-0.6065037 C01 [X(C3H5Cl1O1)] 0.6184435 -1.4124531 -0.0637252 @ 0.000069299 -0.000019589 -0.000017026 -0.000042592 0.000073905 -0.000119380 0.000506083 0.000063396 0.000228600 -0.000300511 0.000345426 0.000030387 -0.000437325 0.000023401 -0.000040404 -0.000072546 -0.000046107 -0.000092714 0.000046321 -0.000186281 0.000032641 0.000085734 -0.000199233 -0.000031055 0.000090753 -0.000007548 0.000057220 0.000054784 -0.000047371 -0.000048271 87.48450000000001 AuxInfo=1/0/N:5,4,3,1,2/rA:10ClOCCCHHHHH/rB:;s2;s2s3;s1s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000149428 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H5ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 87.48450000000001 0 1 AuxInfo=1/0/N:5,4,3,1,2/rA:10ClOCCCHHHHH/rB:;s2;s2s3;s1s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31880.inp" -scrdir="/scratch/" chk=000149428-Freq.chk nprocshared=4 mem=3GB #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 000149428 1 2 3 4 5 6 7 8 9 10 35 16 12 12 12 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (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| 0.000554 0.000172 0.007649 0.003000 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.042519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 209.2394007429 68 152 68 24 24 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 87.48450000000001 AuxInfo=1/0/N:5,4,3,1,2/rA:10ClOCCCHHHHH/rB:;s2;s2s3;s1s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; 0.000000 3.540118 0.000000 2.799854 1.507849 0.000000 4.180505 1.506243 1.504267 0.000000 1.892096 2.559119 1.502479 2.603201 0.000000 3.010354 2.190512 1.097084 2.244402 2.215633 0.000000 4.563318 2.202791 2.257118 1.097670 2.816705 3.177955 0.000000 5.045745 2.210134 2.250329 1.096409 3.542767 2.558157 1.859871 0.000000 2.434814 2.691793 2.167197 2.767772 1.099584 3.119602 2.597814 3.837742 0.000000 2.422837 3.482818 2.169582 3.138904 1.101242 2.616085 3.259600 3.934652 1.815469 0.000000 C3H5ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 87.48450000000001 AuxInfo=1/0/N:5,4,3,1,2/rA:10ClOCCCHHHHH/rB:;s2;s2s3;s1s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;; 12.4828907 1.9391896 1.7978537 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= 990 NPrTT= 4775 LenC2= 958 LenP2D= 3582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.74D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -652.163677188232 -652.170494565217 -0.006817376985 -652.201926986428 -0.031432421211 -652.203181860045 -0.001254873617 -652.215940424253 -0.012758564208 -652.216187417486 -0.000246993234 -652.216198643215 -0.000011225728 -652.216199541036 -0.000000897821 -652.216215589398 -0.000016048362 -652.216215632176 -0.000000042778 -652.216215610662 0.000000021514 -652.216215642768 -0.000000032107 -652.216215644643 -0.000000001875 -652.216215644712 -0.000000000069 -652.216215644710 0.000000000002 -652.216215645 15 6.500547548196e+02 -1.961211162568e+03 4.497007913613e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676503. IVT= 33370 IEndB= 33370 NGot= 402653184 MDV= 399866784 LenX= 399866784 LenY= 399861719 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402653012 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3644571. 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.20D-15 3.03D-09 XBig12= 6.88D+01 5.02D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.20D-15 3.03D-09 XBig12= 1.62D+01 8.54D-01. 30 vectors produced by pass 2 Test12= 3.20D-15 3.03D-09 XBig12= 1.13D-01 8.33D-02. 30 vectors produced by pass 3 Test12= 3.20D-15 3.03D-09 XBig12= 4.89D-05 1.56D-03. 17 vectors produced by pass 4 Test12= 3.20D-15 3.03D-09 XBig12= 5.89D-09 1.44D-05. 3 vectors produced by pass 5 Test12= 3.20D-15 3.03D-09 XBig12= 3.34D-13 7.80D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 140 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.220 6.245 35.864 -2.385 -1.157 31.617 94.798 15.366 64.570 -7.329 1.645 48.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT80.200S 2017-07-30T16:15:57.000+02:00 -100.68983 -18.78722 -9.97764 -9.96940 -9.96719 -9.16844 -6.99445 -6.98054 -6.98021 -0.97838 -0.77465 -0.67080 -0.61103 -0.55339 -0.46853 -0.43994 -0.41531 -0.37062 -0.36474 -0.34357 -0.28932 -0.25775 -0.25437 -0.22742 -0.04045 0.01795 0.03652 0.08469 0.09746 0.10781 0.14899 0.15702 0.19626 0.22906 0.25424 0.27276 0.29745 0.30411 0.31501 0.34534 0.36585 0.39954 0.41100 0.52720 0.61396 0.68621 0.71769 0.73647 0.77932 0.80983 0.83250 0.91348 0.95940 1.00010 1.07495 1.12554 1.14161 1.26457 1.56143 5.89867 5.90701 5.92095 8.64450 22.36141 22.52570 22.58667 41.45456 217.51613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C H H H H H -0.049122 -0.279274 0.040249 -0.348754 -0.606344 0.259026 0.219746 0.230210 0.273395 0.260868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Cl O C C C -0.049122 -0.279274 0.299275 0.101202 -0.072081 0.00000 7.85557037e-01 1.29694113e+00 2.87067621e-01 6.02203574e+01 6.24466928e+00 3.58639926e+01 -2.38549254e+00 -1.15683111e+00 3.16173183e+01 -20.3622 -0.0025 -0.0025 -0.0022 3.1237 13.8324 93.3044 196.5504 344.9784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 93.2611 196.5495 344.9762 405.0334 670.6060 701.7781 809.0222 880.5928 899.3551 1018.0196 1079.0785 1099.4200 1124.1565 1193.0918 1234.6012 1259.2661 1377.9762 1432.1621 1477.9058 3055.3560 3065.8426 3116.0816 3144.2444 3174.5289 4.6010 3.9125 3.3115 3.0235 5.0811 5.5951 3.0837 2.0657 1.4834 1.1608 1.6057 1.3151 1.3089 1.4468 1.6737 1.1613 1.7625 1.1641 1.1748 1.0575 1.0528 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12.269 9.460 1 0.602 1.954 3.590 2 0.636 1.845 2.165 3 0.723 1.585 1.189 4 0.770 1.459 0.944 0.129414e-20 -20.888020 -48.096443 0.345106e+14 13.537953 31.172288 0.283595e-33 -33.547301 -77.245516 1 0.220334e+01 0.343082 0.789976 2 0.101581e+01 0.006811 0.015683 3 0.536553e+00 -0.270387 -0.622589 4 0.438426e+00 -0.358103 -0.824563 0.756260e+01 0.878671 2.023216 1 0.275936e+01 0.440809 1.015000 2 0.163219e+01 0.212772 0.489925 3 0.123341e+01 0.091107 0.209782 4 0.116499e+01 0.066324 0.152716 0.100000e+01 0.000000 0.000000 0.346863e+08 7.540157 17.361854 0.131560e+06 5.119124 11.787218 000149428 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9967 3.2965 0.7297 3.9225 -37.3974 -37.9708 -35.0992 3.1884 1.2268 -1.6573 -0.5749 -1.1484 1.7233 3.1884 1.2268 -1.6573 14.5366 1.8256 0.0270 -5.5116 3.9297 2.5013 1.8809 0.2609 -0.1372 -2.0614 -595.2924 -111.5378 -63.1660 17.0353 4.7069 0.6899 1.1392 0.2648 -2.7231 -128.0668 -113.8947 -30.1135 -3.5480 -2.2181 0.5591 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -652.2162156 9.576E-9 1.724E-4 0.0748444 0.0802613 C01 [X(C3H5Cl1O1)] 0.6184365 -1.4124587 -0.063723 -0.5497803 0.127383 0.0224297 0.2192562 -0.2621478 -0.003835 -0.0094951 0.0298807 -0.1810409 -0.3216283 -0.0720808 0.0461857 -0.1788195 -0.5872993 -0.0375068 0.0292553 -0.056753 -0.3584803 0.0633972 0.0767567 -0.0198066 0.2184722 0.1769186 0.0189103 -0.0702518 0.0245362 0.2815112 0.1320116 -0.0059248 -0.06003 -0.0644427 0.2154874 -0.0535552 0.0207181 -0.0356993 0.283755 0.6765737 -0.2655593 0.0500326 -0.3148148 0.3252897 -0.0073004 0.0052579 0.0018934 0.1024676 0.0328145 -0.0352458 -0.0403203 -0.065692 0.0894383 0.0202702 -0.0169906 -0.0207094 -0.0894751 0.0813541 0.0399114 0.0078187 0.0753944 0.0223594 0.0754843 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