Gaussian 09 GINC-KIMIK2032 CBGUSER 000142795 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0965 0 1 AuxInfo=1/0/N:3,5,4,2,1/rA:11SOCCCHHHHHH/rB:;;s1s2s3;s1s3;s3;s3;s4;s5;s5;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31355.inp" -scrdir="/scratch/" chk=000142795.chk nprocshared=4 mem=7GB #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 000142795 1 2 3 4 5 6 7 8 9 10 11 32 16 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 3 3 3 4 5 5 4 5 4 11 4 5 6 7 8 9 10 1.8239 1.824 1.4415 0.9723 1.548 1.5479 1.0954 1.0986 1.0958 1.0933 1.0951 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 4 4 4 4 4 5 5 6 1 1 1 2 2 3 1 1 1 3 3 9 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 11 5 6 7 6 7 7 2 3 8 3 8 8 3 9 10 9 10 10 75.6288 104.8407 92.5114 114.5871 114.1347 114.1516 113.9837 107.2323 112.597 89.3076 112.9838 115.6857 110.8753 113.8741 89.3044 115.6287 113.4413 114.6206 114.1957 108.7691 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 5 5 5 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 3 8 3 9 10 1 3 8 1 2 8 1 2 8 1 2 8 1 9 10 1 9 10 1 9 10 142.8344 25.1579 -90.5977 -25.1586 -142.3057 91.0406 -171.6289 -70.9299 60.6819 -29.0605 -143.9328 85.8808 -147.124 98.0036 -32.1827 88.6816 -26.1908 -156.3772 29.0584 147.1099 -86.4535 147.4892 -94.4593 31.9773 -88.8114 29.24 155.6766 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 68 100 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 11 11 11 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= 1081 NPrTT= 5172 LenC2= 1068 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 5.86D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00448 0.02536 0.03786 0.04202 0.04724 0.05665 0.06290 0.07303 0.08134 0.08937 0.09882 0.10586 0.12197 0.14043 0.18347 0.19781 0.22652 0.27173 0.28279 0.33894 0.33947 0.34256 0.34373 0.34566 0.40244 0.52392 RFO step: Lambda=-4.38690052D-08. 1 2 3 0.00270727 0.00000478 0.00000000 0.00000691 0.00000571 0.00000571 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 A18 A19 A20 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 3.72745 3.63509 2.70088 1.87182 2.91482 2.93634 2.08460 2.08388 2.08828 2.07751 2.07879 1.29125 1.93967 1.71810 2.00402 1.87948 2.01745 1.93443 1.90128 2.06007 1.59791 1.86618 1.93751 1.96482 2.01188 1.62438 1.95781 1.91377 2.02156 1.99297 1.93183 2.20999 0.20487 -1.83792 -0.20357 -2.28988 1.83944 1.39239 -3.08029 -0.79535 -0.24724 -2.35795 1.66500 -2.40010 1.77237 -0.48786 1.76221 -0.34851 -2.60874 0.25393 2.28687 -1.72106 2.39709 -1.85316 0.42209 -1.71216 0.32078 2.59603 0.00006 -0.00002 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00063 0.00007 -0.00022 0.00006 -0.00010 -0.00001 0.00008 0.00002 0.00009 0.00004 0.00005 -0.00039 0.00019 -0.00032 0.00030 -0.00022 0.00057 -0.00037 -0.00005 0.00055 -0.00028 -0.00070 0.00034 0.00017 -0.00018 -0.00011 0.00033 -0.00019 0.00017 -0.00005 -0.00014 0.00268 0.00230 0.00272 -0.00228 -0.00251 -0.00242 -0.00006 0.00010 0.00030 -0.00276 -0.00333 -0.00373 -0.00338 -0.00395 -0.00435 -0.00336 -0.00393 -0.00433 0.00287 0.00324 0.00316 0.00330 0.00367 0.00358 0.00338 0.00375 0.00367 0.00028 -0.00001 -0.00023 -0.00006 -0.00005 -0.00018 -0.00005 0.00001 -0.00006 -0.00001 -0.00002 -0.00010 -0.00014 0.00002 0.00004 -0.00008 0.00006 -0.00011 0.00005 -0.00024 -0.00016 0.00005 0.00038 0.00012 -0.00024 -0.00002 -0.00003 0.00010 -0.00002 0.00005 -0.00006 0.00076 0.00048 0.00078 -0.00049 -0.00044 -0.00042 0.00143 0.00135 0.00145 -0.00059 -0.00035 -0.00066 -0.00070 -0.00046 -0.00077 -0.00073 -0.00049 -0.00080 0.00063 0.00058 0.00052 0.00072 0.00067 0.00061 0.00074 0.00069 0.00063 0.00092 0.00007 -0.00044 -0.00001 -0.00015 -0.00019 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00050 0.00005 -0.00032 0.00035 -0.00029 0.00064 -0.00047 -0.00001 0.00032 -0.00046 -0.00065 0.00072 0.00029 -0.00042 -0.00015 0.00031 -0.00008 0.00015 0.00000 -0.00020 0.00344 0.00278 0.00351 -0.00276 -0.00295 -0.00284 0.00138 0.00144 0.00175 -0.00335 -0.00368 -0.00439 -0.00408 -0.00441 -0.00513 -0.00409 -0.00442 -0.00513 0.00350 0.00382 0.00367 0.00402 0.00434 0.00419 0.00412 0.00444 0.00429 3.72837 3.63516 2.70043 1.87181 2.91467 2.93614 2.08463 2.08390 2.08831 2.07754 2.07883 1.29075 1.93972 1.71778 2.00437 1.87919 2.01809 1.93396 1.90127 2.06039 1.59746 1.86553 1.93823 1.96511 2.01146 1.62423 1.95812 1.91369 2.02171 1.99297 1.93163 2.21343 0.20765 -1.83442 -0.20633 -2.29283 1.83660 1.39377 -3.07885 -0.79360 -0.25058 -2.36163 1.66061 -2.40418 1.76796 -0.49299 1.75812 -0.35292 -2.61387 0.25744 2.29069 -1.71739 2.40111 -1.84881 0.42629 -1.70804 0.32522 2.60032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000016 0.009123 0.002708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.613746e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 3 3 3 4 5 5 4 5 4 11 4 5 6 7 8 9 10 1.9725 1.9236 1.4292 0.9905 1.5425 1.5538 1.1031 1.1027 1.1051 1.0994 1.1 -DE/DX = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 4 4 4 4 4 5 5 6 1 1 1 2 2 3 1 1 1 3 3 9 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 11 5 6 7 6 7 7 2 3 8 3 8 8 3 9 10 9 10 10 73.9832 111.135 98.4397 114.8218 107.6862 115.5911 110.8348 108.9353 118.0336 91.5538 106.9244 111.011 112.5757 115.2723 93.0701 112.1743 109.6512 115.8269 114.1886 110.6858 -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 5 5 5 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 3 8 3 9 10 1 3 8 1 2 8 1 2 8 1 2 8 1 9 10 1 9 10 1 9 126.6233 11.7382 -105.3052 -11.6636 -131.2005 105.3923 79.7783 -176.4875 -45.5703 -14.1656 -135.1008 95.3974 -137.5155 101.5494 -27.9524 100.9672 -19.9679 -149.4697 14.5493 131.0283 -98.6096 137.343 -106.178 24.1841 -98.0997 18.3793 -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 84.0965 AuxInfo=1/0/N:3,5,4,2,1/rA:11SOCCCHHHHHH/rB:;;s1s2s3;s1s3;s3;s3;s4;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 2.724889 0.000000 2.377922 2.531482 0.000000 1.823896 1.441505 1.547951 0.000000 1.824015 3.513814 1.547914 2.236555 0.000000 3.361038 3.154219 1.095380 2.237634 2.232347 0.000000 2.854522 2.688870 1.098637 2.234699 2.232834 1.766319 0.000000 2.467414 2.098667 2.229331 1.095786 2.722772 2.509097 3.131611 0.000000 2.499505 4.326159 2.236400 3.201686 1.093318 2.855096 2.501338 3.799736 0.000000 2.472972 4.150345 2.232682 2.731443 1.095124 2.506132 3.130917 2.788718 1.779080 0.000000 3.545274 0.972303 2.747579 1.934242 3.997008 3.046778 2.891713 2.306481 4.825356 4.537543 0.000000 6.6446046 3.8730489 2.6842120 -7.67645 -5.69897 -5.69578 -5.68450 -0.95443 -0.80105 -0.62457 -0.61370 -0.51682 -0.48231 -0.42616 -0.40422 -0.37773 -0.34030 -0.32866 -0.30365 -0.26081 -0.23018 -0.18863 -0.01581 0.03963 0.04532 0.09508 0.10003 0.12139 0.14105 0.17149 0.19012 0.20893 0.23180 0.25756 0.28121 0.28486 0.29653 0.33130 0.35594 0.38390 0.39735 0.41494 0.51945 0.57773 0.59690 0.62809 0.65627 0.75514 0.85299 0.87614 0.89655 0.91234 0.99298 1.03551 1.06995 1.08823 1.16324 1.26691 1.65869 5.13435 5.15441 5.18697 7.35720 22.46110 22.53126 22.62505 41.48890 191.59677 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 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 -88.07254 -18.77030 -9.97675 -9.92442 -9.91207 -7.67645 -5.69897 -5.69578 -5.68450 -0.95443 -0.80105 -0.62457 -0.61370 -0.51682 -0.48231 -0.42616 -0.40422 -0.37773 -0.34030 -0.32866 -0.30365 -0.26081 -0.23018 -0.18863 -0.01581 0.03963 0.04532 0.09508 0.10003 0.12139 0.14105 0.17149 0.19012 0.20893 0.23180 0.25756 0.28121 0.28486 0.29653 0.33130 0.35594 0.38390 0.39735 0.41494 0.51945 0.57773 0.59690 0.62809 0.65627 0.75514 0.85299 0.87614 0.89655 0.91234 0.99298 1.03551 1.06995 1.08823 1.16324 1.26691 1.65869 5.13435 5.15441 5.18697 7.35720 22.46110 22.53126 22.62505 41.48890 191.59677 0.39616 0.00000 0.00000 0.00000 0.00000 -0.11460 0.00002 0.00185 -0.00003 0.00245 0.01647 0.02060 0.00692 0.01372 -0.00063 0.01345 0.00147 -0.00355 0.00169 0.00316 0.00537 -0.00691 0.00067 0.00031 -0.00030 0.01311 -0.00368 0.00229 0.00386 -0.00095 0.00534 -0.00010 0.00043 -0.00322 0.00010 -0.00144 0.00018 -0.00227 0.00034 0.00307 0.00252 -0.00198 -0.00958 -0.00319 0.01491 0.00444 -0.00218 -0.01327 -0.00744 -0.00811 0.00555 0.00841 0.01027 0.00009 0.00343 -0.01048 0.00416 0.00032 -0.00014 -0.00180 0.00007 -0.00021 -0.00350 0.00180 0.10872 -0.00061 -0.00014 0.00035 -0.00004 -1.52045 0.67075 0.00000 0.00001 0.00001 0.00000 -0.32336 0.00006 0.00527 -0.00010 0.00731 0.04918 0.06178 0.02075 0.04123 -0.00188 0.04059 0.00443 -0.01074 0.00509 0.00955 0.01621 -0.02095 0.00201 0.00091 -0.00086 0.04015 -0.01107 0.00717 0.01115 -0.00282 0.01602 -0.00025 0.00139 -0.00962 0.00053 -0.00415 0.00076 -0.00685 0.00090 0.00930 0.00736 -0.00590 -0.02856 -0.00940 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5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 S 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|11 H 1S|2S 0.74106 1.22734 0.97755 1.00882 1.07839 0.86746 1.78916 1.79734 1.81011 0.21247 0.21102 0.20903 0.57938 0.68606 0.85103 0.32429 0.51445 0.85363 1.13236 0.85943 0.95095 0.89462 1.03195 1.13587 1.27712 0.26581 0.36527 0.47964 1.17431 0.81422 0.73105 0.58510 0.83210 0.89938 0.93289 0.06066 0.16562 0.18863 1.17443 0.81415 0.73451 0.71274 0.76903 0.85596 0.93136 0.05082 0.12222 0.23501 1.17424 0.81431 0.72018 0.75900 0.90941 0.80904 0.95999 0.12949 0.10697 0.32179 0.52025 0.25636 0.50844 0.22873 0.51792 0.22285 0.51517 0.21407 0.51361 0.22172 0.49921 0.16145 0.7504 3.4754 1.3493 3.8029 -35.8190 -39.2272 -37.6648 -2.9026 -2.3747 0.0101 1.7514 -1.6569 -0.0945 -2.9026 -2.3747 0.0101 -13.0445 26.0394 2.6218 -9.7894 16.0506 2.8371 -3.7523 9.4558 -0.9564 0.3698 -311.4376 -239.4718 -70.3006 -11.4442 -5.4010 14.1166 1.2614 1.5010 -4.3438 -89.8829 -66.3419 -52.5943 1.0028 -0.5393 5.3805 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:3,5,4,2,1/rA:11SOCCCHHHHHH/rB:;;s1s2s3;s1s3;s3;s3;s4;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 2.929739 0.000000 2.536701 2.450055 0.000000 1.972483 1.429242 1.542455 0.000000 1.923608 3.501384 1.553842 2.344594 0.000000 3.470095 3.107692 1.103120 2.241568 2.260990 0.000000 3.083577 2.441454 1.102740 2.151442 2.202123 1.795102 0.000000 2.526054 2.115798 2.248497 1.105070 2.945815 2.523998 3.070837 0.000000 2.550533 4.146752 2.260852 3.223848 1.099372 2.968862 2.446707 3.975300 0.000000 2.516667 4.292198 2.241714 2.961495 1.100050 2.516149 3.095468 3.203017 1.809179 0.000000 3.267523 0.990523 3.324979 2.011164 4.229929 3.939089 3.422158 2.337047 4.932209 4.943697 0.000000 6.0555335 3.6549295 2.4898616 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1081 NPrTT= 5172 LenC2= 1064 LenP2D= 3937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 6.01D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -590.714751383180 -590.731061941560 -0.016310558380 -590.821324288224 -0.090262346664 -590.822230242489 -0.000905954266 -590.825778294391 -0.003548051901 -590.825865827519 -0.000087533128 -590.825875130022 -0.000009302503 -590.825875643437 -0.000000513415 -590.825921972455 -0.000046329018 -590.825922011915 -0.000000039459 -590.825921998548 0.000000013367 -590.825922024273 -0.000000025725 -590.825922024346 -0.000000000073 -590.825922024352 -0.000000000006 -590.825922024355 -0.000000000002 -590.825922024 15 5.892809695254e+02 -1.864327699116e+03 4.506310824903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.95232138e-01 1.36734361e+00 5.30854111e-01 1 2 3 4 5 6 7 8 9 10 11 16 8 6 6 6 1 1 1 1 1 1 0.002088652 -0.059946432 -0.001473350 0.001794352 -0.011638813 -0.002359909 0.006564368 0.020439588 0.023744826 -0.015475635 0.016925801 -0.018302694 0.018360817 0.023904956 -0.014153556 -0.000041111 0.008420192 0.003656795 -0.002130683 -0.008738883 -0.002599395 0.002784768 0.000121927 0.007753091 0.003392773 -0.002965778 -0.003582505 -0.001083181 -0.000074020 0.005166189 -0.016255120 0.013551461 0.002150508 0.059946432 0.015067749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.846099996787 -590.846120899066 -0.000020902278 -590.846120984009 -0.000000084944 -590.846121004543 -0.000000020534 -590.846121020507 -0.000000015964 -590.846121020842 -0.000000000335 -590.846121020909 -0.000000000067 -590.846121020912 -0.000000000003 -590.846121020911 0.000000000002 -590.846121021 9 5.888634468077e+02 -1.849477970147e+03 4.435691420998e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 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 -88.063751 -18.785747 -9.985965 -9.926087 -9.912394 -7.664435 -5.687074 -5.684284 -5.673359 -0.958459 -0.762768 -0.618922 -0.605852 -0.510416 -0.485322 -0.416019 -0.403222 -0.367336 -0.327332 -0.319264 -0.303668 -0.268879 -0.228439 -0.185259 -0.035320 0.013229 0.034018 0.093486 0.112979 0.121695 0.136119 0.162953 0.197696 0.217188 0.247729 0.270759 0.281741 0.291329 0.314163 0.319938 0.349347 0.373901 0.405896 0.432371 0.512695 0.590601 0.609895 0.637194 0.655689 0.739824 0.807380 0.866041 0.922060 0.929035 0.944124 1.034862 1.047823 1.071469 1.170389 1.310232 1.620065 5.146278 5.158343 5.174879 7.328548 22.442270 22.533378 22.628026 41.461955 191.556746 121.096347 29.118048 15.961380 15.958286 15.957125 18.393027 17.455731 17.458002 17.473677 2.567012 1.571647 1.799393 1.804627 1.759283 1.378684 1.413173 1.106139 1.503812 1.388535 1.408716 1.973299 1.867530 2.167517 1.850733 1.912907 2.059127 1.540642 1.306926 1.166857 1.331428 1.497030 1.579804 1.465947 1.266094 1.348064 1.565473 1.216817 1.388901 1.359976 1.558979 1.284249 1.592139 2.847775 2.315474 2.819952 2.610394 2.676357 2.517528 2.662599 2.673199 2.718537 3.092035 3.011405 2.926171 2.897173 2.682744 2.611158 2.562881 2.731424 2.797064 4.774741 13.845632 13.892622 13.867618 29.675762 57.409428 57.399577 57.375383 105.852059 495.064609 5.888634468077D+02 PT373.500S 2017-07-17T17:30:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O C C C H H H H H H 0.261419 -0.393041 -0.383962 -0.400216 -0.704416 0.223388 0.262821 0.259228 0.270758 0.264674 0.339346 0.00000 -7.66443 -5.68707 -5.68428 -5.67336 -0.95846 -0.76277 -0.61892 -0.60585 -0.51042 -0.48532 -0.41602 -0.40322 -0.36734 -0.32733 -0.31926 -0.30367 -0.26888 -0.22844 -0.18526 -0.03532 0.01323 0.03402 0.09349 0.11298 0.12170 0.13612 0.16295 0.19770 0.21719 0.24773 0.27076 0.28174 0.29133 0.31416 0.31994 0.34935 0.37390 0.40590 0.43237 0.51270 0.59060 0.60990 0.63719 0.65569 0.73982 0.80738 0.86604 0.92206 0.92903 0.94412 1.03486 1.04782 1.07147 1.17039 1.31023 1.62006 5.14628 5.15834 5.17488 7.32855 22.44227 22.53338 22.62803 41.46196 191.55675 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 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 -88.06375 -18.78575 -9.98596 -9.92609 -9.91239 -7.66443 -5.68707 -5.68428 -5.67336 -0.95846 -0.76277 -0.61892 -0.60585 -0.51042 -0.48532 -0.41602 -0.40322 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-0.05678 0.09635 -0.06883 -0.13735 0.14734 -0.03755 -0.06023 -0.00171 0.05946 -0.01667 -0.12570 0.06760 -0.00468 0.00606 -0.01607 0.00127 0.16543 -0.05042 -0.04190 -0.05622 0.02893 0.06234 0.03525 -0.00708 -0.00785 -0.03534 0.01808 -0.02103 0.10322 -0.00337 0.01568 0.04478 0.01403 -0.05162 -0.02778 -0.01081 -0.10342 0.29052 -0.31223 -0.05041 -0.03366 0.50308 -0.63921 -0.79308 -0.59729 -0.18163 -0.09330 -0.27178 -0.11114 0.03949 -0.53769 -0.00844 0.00939 -0.02682 0.00559 -0.00186 -0.00054 -0.00367 -0.02245 0.00059 0.00000 0.00071 0.00032 0.00025 0.00116 0.00006 0.00034 0.00014 0.00013 0.00789 -0.02133 0.04421 -0.02949 -0.07780 0.09355 -0.02598 -0.04027 0.01802 0.07122 -0.00860 -0.08073 0.05454 -0.01306 0.01202 -0.11735 -0.12329 1.13144 -0.65267 -0.26890 -0.66135 0.22303 0.55559 0.50168 -0.06175 0.11306 -0.35111 0.06708 0.02070 0.42063 -0.06272 0.31973 0.26946 0.45051 0.12901 0.07040 -0.23809 0.07383 -0.03530 0.42752 -0.48750 -0.93275 -1.48312 0.53992 0.91081 0.04712 -0.31819 -0.02674 -0.31017 -0.08196 -0.39869 0.10054 -0.00567 -0.02111 -0.01849 -0.00345 -0.03617 -0.01734 -0.03426 -0.03153 -0.00018 1 S 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 11 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 1 S 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|11 H 1S|2S 0.74109 1.22730 0.97815 1.00910 1.07468 0.88412 1.78915 1.79401 1.81105 0.21304 0.21237 0.20945 0.57023 0.63254 0.85529 0.41202 0.52714 0.93354 1.13236 0.85946 0.95008 0.89636 0.99260 1.22926 1.21788 0.20662 0.46192 0.44809 1.17430 0.81426 0.73128 0.58023 0.83026 0.89178 0.93964 0.04953 0.14002 0.18328 1.17459 0.81416 0.73988 0.68912 0.78335 0.80563 0.89638 0.07022 0.15311 0.23038 1.17437 0.81430 0.72171 0.75949 0.88340 0.77765 0.95701 0.13770 0.11908 0.32138 0.51413 0.24948 0.50725 0.24035 0.51447 0.23168 0.51296 0.22273 0.51227 0.22726 0.48472 0.15631 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O C C C H H H H H H 0.125725 -0.394633 -0.334573 -0.356825 -0.666084 0.236384 0.252399 0.253851 0.264317 0.260472 0.358967 0.00000 -1.17296173e-01 5.43490476e-01 5.44513079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2981 1.3814 1.3840 1.9781 -31.4289 -41.2175 -38.4274 3.9272 -3.2380 1.0144 5.5957 -4.1929 -1.4028 3.9272 -3.2380 1.0144 -27.2551 17.4443 -5.7315 -4.1928 -3.2537 1.7923 -3.1435 7.2450 -2.5609 -0.0899 -270.9055 -267.9466 -73.6995 33.5471 -11.8807 27.8556 11.7300 -8.5421 8.6156 -104.8401 -66.7538 -58.8934 5.9036 -2.8946 9.3795 0 -590.846121 3.792E-9 4.132E-5 4.1602489,-3.1173274,-1.0429215,2.9197719,-2.4074002,0.7541993 C01 [X(C3H6O1S1)] -0.1172962 0.5434905 0.5445131 @ 0.000053420 -0.000042305 -0.000013860 0.000045375 -0.000045839 0.000028939 0.000059971 -0.000011177 0.000014018 -0.000126419 0.000119801 -0.000047633 -0.000072273 -0.000004850 0.000033760 -0.000017820 0.000010757 -0.000025067 -0.000006522 -0.000020107 -0.000010520 0.000014904 0.000004938 0.000006418 0.000029838 -0.000002289 0.000009385 0.000024042 0.000000980 0.000003437 -0.000004516 -0.000009908 0.000001124 84.0965 AuxInfo=1/0/N:3,5,4,2,1/rA:11SOCCCHHHHHH/rB:;;s1s2s3;s1s3;s3;s3;s4;s5;s5;s2;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000142795 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H6OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 84.0965 0 1 AuxInfo=1/0/N:3,5,4,2,1/rA:11SOCCCHHHHHH/rB:;;s1s2s3;s1s3;s3;s3;s4;s5;s5;s2;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31535.inp" -scrdir="/scratch/" chk=000142795-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 000142795 1 2 3 4 5 6 7 8 9 10 11 32 16 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.000161 0.000055 0.018701 0.006919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123956e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 226.1992552104 70 156 70 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:3,5,4,2,1/rA:11SOCCCHHHHHH/rB:;;s1s2s3;s1s3;s3;s3;s4;s5;s5;s2;/rC:;;;;;;;;;;; 0.000000 2.929739 0.000000 2.536702 2.450055 0.000000 1.972483 1.429243 1.542456 0.000000 1.923608 3.501384 1.553842 2.344594 0.000000 3.470095 3.107691 1.103120 2.241568 2.260989 0.000000 3.083576 2.441453 1.102740 2.151442 2.202122 1.795101 0.000000 2.526055 2.115798 2.248497 1.105070 2.945815 2.523998 3.070837 0.000000 2.550533 4.146752 2.260853 3.223848 1.099373 2.968862 2.446707 3.975300 0.000000 2.516668 4.292198 2.241714 2.961496 1.100050 2.516149 3.095467 3.203017 1.809179 0.000000 3.267524 0.990524 3.324979 2.011164 4.229929 3.939089 3.422157 2.337048 4.932210 4.943698 0.000000 C3H6OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 84.0965 AuxInfo=1/0/N:3,5,4,2,1/rA:11SOCCCHHHHHH/rB:;;s1s2s3;s1s3;s3;s3;s4;s5;s5;s2;/rC:;;;;;;;;;;; 6.0555334 3.6549293 2.4898616 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= 1081 NPrTT= 5172 LenC2= 1064 LenP2D= 3937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 6.01D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -590.734937341247 -590.715324259248 0.019613081999 -590.831963143279 -0.116638884031 -590.839743397363 -0.007780254084 -590.845765516432 -0.006022119069 -590.846075686176 -0.000310169744 -590.846088131423 -0.000012445247 -590.846091334203 -0.000003202780 -590.846091462511 -0.000000128307 -590.846123136133 -0.000031673622 -590.846123188794 -0.000000052661 -590.846123183781 0.000000005012 -590.846123191041 -0.000000007259 -590.846123191418 -0.000000000378 -590.846123191418 0.000000000000 -590.846123191419 -0.000000000001 -590.846123191 16 5.888634096821e+02 -1.849477850913e+03 4.435690628291e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013379. IVT= 34228 IEndB= 34228 NGot= 939524096 MDV= 936401014 LenX= 936401014 LenY= 936395673 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= 2485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3980860. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.07D-15 2.78D-09 XBig12= 8.62D+01 5.26D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.07D-15 2.78D-09 XBig12= 1.44D+01 7.48D-01. 33 vectors produced by pass 2 Test12= 3.07D-15 2.78D-09 XBig12= 8.59D-02 5.02D-02. 33 vectors produced by pass 3 Test12= 3.07D-15 2.78D-09 XBig12= 6.47D-05 9.91D-04. 17 vectors produced by pass 4 Test12= 3.07D-15 2.78D-09 XBig12= 2.47D-09 7.22D-06. 3 vectors produced by pass 5 Test12= 3.07D-15 2.78D-09 XBig12= 1.44D-13 8.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 152 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.829 1.241 55.035 -2.569 0.103 35.762 107.670 -5.226 100.511 -5.104 1.596 56.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT109.200S 2017-07-17T17:30:54.000+02:00 -88.06376 -18.78575 -9.98597 -9.92609 -9.91239 -7.66444 -5.68708 -5.68429 -5.67337 -0.95846 -0.76277 -0.61892 -0.60585 -0.51042 -0.48532 -0.41602 -0.40322 -0.36734 -0.32733 -0.31926 -0.30367 -0.26888 -0.22844 -0.18527 -0.03532 0.01323 0.03402 0.09348 0.11298 0.12169 0.13612 0.16296 0.19769 0.21719 0.24772 0.27076 0.28173 0.29132 0.31415 0.31992 0.34934 0.37389 0.40590 0.43237 0.51270 0.59062 0.60990 0.63720 0.65568 0.73982 0.80739 0.86604 0.92206 0.92904 0.94413 1.03486 1.04781 1.07147 1.17039 1.31023 1.62007 5.14625 5.15835 5.17486 7.32853 22.44227 22.53338 22.62803 41.46196 191.55674 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 S O C C C H H H H H H 0.125786 -0.394614 -0.334553 -0.356889 -0.666125 0.236384 0.252397 0.253859 0.264318 0.260475 0.358963 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 S O C C C 0.125786 -0.035651 0.154228 -0.103030 -0.141333 0.00000 -2.74486154e-01 4.28746360e-01 5.88558108e-01 6.08292062e+01 1.24085567e+00 5.50347172e+01 -2.56914643e+00 1.02908287e-01 3.57623856e+01 -12.9408 0.0012 0.0020 0.0022 13.1135 20.4760 91.1926 294.9070 361.3070 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 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 91.1765 294.9062 361.3056 430.0023 496.3192 591.1894 675.5398 813.3571 910.8220 954.7756 995.1851 1034.9403 1070.2500 1170.3500 1212.9911 1217.5781 1246.9287 1285.7031 1381.5096 1451.9200 1469.2232 3022.1947 3028.0977 3052.9730 3098.7276 3133.8254 3566.6369 2.1332 4.4487 1.2503 3.0737 5.4518 5.4426 3.8357 1.2703 2.0971 1.5603 2.2612 2.4874 1.2796 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