Gaussian 09 GINC-KIMIK2077 CBGUSER 000103858 EM64L-G09RevD.01 29-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 112.1066 0 1 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5905.inp" -scrdir="/scratch/" chk=000103858.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 000103858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 4 5 5 5 7 7 7 4 12 6 7 6 5 6 8 9 10 11 13 14 15 1.8215 1.3412 1.3685 1.4314 1.2239 1.5216 1.5167 1.095 1.0958 1.0964 1.0957 1.0932 1.094 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 6 1 1 1 5 5 6 4 4 4 9 9 10 2 2 3 2 2 2 13 13 14 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 12 7 5 6 8 6 8 8 9 10 11 10 11 11 3 4 4 13 14 15 14 15 15 96.6534 115.5745 109.9744 110.1502 107.28 110.4987 110.6555 108.214 111.0337 111.6966 111.5047 106.9515 106.971 108.4523 125.2989 108.8501 125.8443 108.1068 110.2318 110.2419 108.7278 108.7242 110.7402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 12 12 12 7 7 6 6 6 1 1 1 6 6 6 8 8 8 1 1 5 5 8 8 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 6 8 3 4 13 14 15 9 10 11 9 10 11 9 10 11 2 3 2 3 2 3 -62.3717 175.605 58.035 0.0039 -179.101 -179.9828 61.2975 -61.2617 175.6922 -65.0202 56.507 -62.4918 56.7958 178.323 57.3468 176.6344 -61.8384 -177.5827 3.3185 60.705 -118.3938 -60.5922 120.309 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 70 100 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 15 15 15 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= 1953 NPrTT= 9486 LenC2= 1884 LenP2D= 6693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.59D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00442 0.00550 0.01259 0.02076 0.04241 0.04985 0.05171 0.05695 0.05759 0.07822 0.10115 0.10753 0.13616 0.15106 0.16001 0.16017 0.16046 0.16107 0.16899 0.18999 0.19308 0.21072 0.24755 0.25386 0.25932 0.26893 0.30811 0.30968 0.34090 0.34172 0.34247 0.34266 0.34348 0.34421 0.36499 0.40846 0.50664 0.88142 RFO step: Lambda=-4.15122119D-08. 1 2 3 0.00282398 0.00000409 0.00000000 0.00000332 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3.59989 2.62443 2.64293 2.80576 2.35864 2.92081 2.88563 2.08407 2.08829 2.08494 2.08614 2.07633 2.08417 2.08383 1.63231 2.01539 1.95843 1.87007 1.88717 1.93769 1.92081 1.88719 1.92215 1.92904 1.92630 1.90390 1.89281 1.88885 2.15292 1.90452 2.22549 1.82819 1.92336 1.92182 1.94191 1.94169 1.90598 -1.13087 3.02119 0.99075 0.01403 -3.10481 3.13797 1.04767 -1.05598 -3.12056 -1.01561 1.07324 -1.02840 1.07655 -3.11778 1.06038 -3.11786 -1.02901 -2.86905 0.29651 1.27010 -1.84752 -0.83863 2.32693 0.00002 -0.00001 -0.00005 -0.00005 0.00008 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00007 -0.00005 -0.00020 0.00012 0.00004 -0.00008 -0.00007 -0.00005 -0.00007 -0.00004 -0.00007 0.00001 0.00001 0.00024 0.00002 0.00010 -0.00008 0.00004 -0.00019 0.00004 0.00011 -0.00015 -0.00004 -0.00011 0.00018 0.00013 0.00000 -0.00009 0.00016 -0.00007 0.00011 0.00006 0.00002 0.00007 0.00005 -0.00028 -0.00158 -0.00134 -0.00144 0.00019 0.00037 -0.00049 -0.00065 -0.00035 -0.00010 0.00000 -0.00010 -0.00027 -0.00018 -0.00028 -0.00024 -0.00014 -0.00024 0.00398 0.00417 0.00404 0.00423 0.00404 0.00422 0.00012 -0.00008 -0.00008 0.00000 0.00002 -0.00007 -0.00014 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 0.00011 -0.00011 -0.00001 -0.00009 0.00007 0.00009 0.00005 0.00009 0.00001 -0.00003 -0.00006 -0.00007 0.00006 0.00009 0.00003 -0.00012 0.00006 0.00009 -0.00001 -0.00002 -0.00006 -0.00005 -0.00027 -0.00028 -0.00029 0.00002 0.00016 -0.00066 -0.00071 -0.00070 0.00048 0.00047 0.00054 0.00044 0.00043 0.00050 0.00061 0.00060 0.00066 0.00078 0.00092 0.00088 0.00102 0.00069 0.00083 0.00007 -0.00001 -0.00013 -0.00020 0.00014 -0.00003 -0.00022 -0.00006 -0.00002 -0.00006 -0.00005 -0.00007 0.00000 0.00000 0.00017 0.00013 -0.00001 -0.00009 -0.00005 -0.00013 0.00013 0.00016 -0.00007 -0.00003 -0.00014 0.00012 0.00006 0.00006 0.00000 0.00018 -0.00019 0.00017 0.00014 0.00000 0.00005 -0.00001 -0.00032 -0.00185 -0.00162 -0.00173 0.00021 0.00053 -0.00114 -0.00137 -0.00106 0.00038 0.00047 0.00044 0.00017 0.00025 0.00022 0.00037 0.00046 0.00042 0.00476 0.00509 0.00491 0.00524 0.00473 0.00506 3.59996 2.62442 2.64279 2.80557 2.35877 2.92079 2.88541 2.08402 2.08827 2.08488 2.08609 2.07626 2.08417 2.08383 1.63248 2.01552 1.95841 1.86998 1.88711 1.93757 1.92095 1.88735 1.92209 1.92901 1.92616 1.90403 1.89287 1.88891 2.15292 1.90471 2.22530 1.82836 1.92350 1.92183 1.94196 1.94168 1.90566 -1.13272 3.01957 0.98903 0.01424 -3.10428 3.13683 1.04631 -1.05704 -3.12017 -1.01514 1.07368 -1.02823 1.07680 -3.11756 1.06075 -3.11740 -1.02858 -2.86429 0.30160 1.27502 -1.84228 -0.83390 2.33198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000019 0.009659 0.002824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.946174e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 4 5 5 5 7 7 7 4 12 6 7 6 5 6 8 9 10 11 13 14 15 1.905 1.3888 1.3986 1.4847 1.2481 1.5456 1.527 1.1028 1.1051 1.1033 1.1039 1.0987 1.1029 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 6 1 1 1 5 5 6 4 4 4 9 9 10 2 2 3 2 2 2 13 13 14 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 12 7 5 6 8 6 8 8 9 10 11 10 11 11 3 4 4 13 14 15 14 15 15 93.5247 115.4733 112.2095 107.1471 108.1267 111.0216 110.0545 108.128 110.1313 110.526 110.3687 109.0857 108.4503 108.223 123.3531 109.1211 127.5111 104.7478 110.2003 110.1122 111.2635 111.2504 109.2046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 12 12 12 7 7 6 6 6 1 1 1 6 6 6 8 8 8 1 1 5 5 8 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 5 6 8 3 4 13 14 15 9 10 11 9 10 11 9 10 11 2 3 2 3 2 -64.7943 173.1013 56.766 0.8036 -177.8924 179.7924 60.0273 -60.5032 -178.7948 -58.1902 61.4924 -58.9229 61.6817 -178.6358 60.7552 -178.6402 -58.9577 -164.3845 16.9887 72.7715 -105.8553 -48.0501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 3.964333 0.000000 2.950570 2.303550 0.000000 1.821482 2.348311 2.443875 0.000000 2.743489 2.848007 3.465964 1.521630 0.000000 2.742580 1.368495 1.223894 1.516748 2.496456 0.000000 5.111529 1.431431 2.709453 3.683304 4.170602 2.369184 0.000000 2.387823 2.594529 3.121199 1.094989 2.165603 2.130202 3.952492 0.000000 3.729065 2.566918 3.890562 2.170970 1.095817 2.775886 3.827752 2.502110 0.000000 2.998959 3.201912 3.435559 2.179656 1.096376 2.741035 4.309376 3.085841 1.761657 0.000000 2.919475 3.855791 4.392447 2.176734 1.095670 3.460790 5.221817 2.537129 1.761312 1.778475 0.000000 1.341165 4.728417 4.184343 2.383821 2.878573 3.719066 6.030295 2.587055 3.846743 3.346347 2.539803 0.000000 5.987390 2.053458 3.780532 4.399500 4.682337 3.278318 1.093180 4.523217 4.098179 4.892008 5.683827 6.780093 0.000000 5.297548 2.080616 2.710388 4.043601 4.356666 2.668873 1.094012 4.559724 4.107367 4.214325 5.449960 6.311336 1.777605 0.000000 5.280796 2.080817 2.710007 4.053681 4.855911 2.668811 1.094111 4.199840 4.642386 5.063358 5.871430 6.277916 1.777645 1.800476 0.000000 4.2864560 1.3293563 1.0817030 -9.94927 -9.89863 -7.67928 -5.70270 -5.69731 -5.68720 -1.04006 -0.95935 -0.76817 -0.68589 -0.64745 -0.58834 -0.51577 -0.47108 -0.44381 -0.43363 -0.40633 -0.38887 -0.38553 -0.35342 -0.34723 -0.33580 -0.31162 -0.28185 -0.26953 -0.23815 -0.20071 -0.04821 0.01365 0.03257 0.06488 0.08975 0.10733 0.12359 0.14759 0.16012 0.17059 0.17172 0.18389 0.18833 0.21158 0.22172 0.24030 0.25547 0.28369 0.30159 0.31665 0.33217 0.35410 0.39305 0.40006 0.43382 0.46108 0.50306 0.53363 0.55860 0.57874 0.62115 0.65741 0.69974 0.71682 0.75736 0.81601 0.83748 0.85262 0.89737 0.92696 0.95331 1.02792 1.04755 1.06134 1.09585 1.11873 1.16298 1.18147 1.29913 1.63518 1.69874 5.11846 5.15834 5.20475 7.35435 22.38159 22.50211 22.57610 22.63397 41.49422 41.52784 191.58725 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.07495 -18.81861 -18.77027 -10.03800 -9.95422 -9.94927 -9.89863 -7.67928 -5.70270 -5.69731 -5.68720 -1.04006 -0.95935 -0.76817 -0.68589 -0.64745 -0.58834 -0.51577 -0.47108 -0.44381 -0.43363 -0.40633 -0.38887 -0.38553 -0.35342 -0.34723 -0.33580 -0.31162 -0.28185 -0.26953 -0.23815 -0.20071 -0.04821 0.01365 0.03257 0.06488 0.08975 0.10733 0.12359 0.14759 0.16012 0.17059 0.17172 0.18389 0.18833 0.21158 0.22172 0.24030 0.25547 0.28369 0.30159 0.31665 0.33217 0.35410 0.39305 0.40006 0.43382 0.46108 0.50306 0.53363 0.55860 0.57874 0.62115 0.65741 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74102 1.22740 0.97671 1.00958 1.07262 0.88749 1.78903 1.79857 1.81011 0.21242 0.21098 0.20953 0.58236 0.70361 0.84617 0.32557 0.60593 0.93749 1.13231 0.85936 0.94843 0.87106 0.99159 1.20591 1.25672 0.12790 0.38839 0.45852 1.13251 0.85916 0.97866 0.83981 1.31145 1.06461 1.01536 0.43019 0.22156 0.34372 1.17424 0.81407 0.71092 0.77796 0.83360 0.87545 0.94808 0.12301 0.11350 0.23422 1.17422 0.81432 0.72718 0.66027 0.93816 0.87346 0.91019 0.23529 0.13370 0.18113 1.17457 0.81399 0.80704 0.17723 0.87403 0.83938 0.75364 0.00162 0.07560 0.15137 1.17428 0.81435 0.75114 0.65785 0.72901 0.96315 0.97615 0.07632 0.18548 0.19189 0.51125 0.19034 0.51150 0.24560 0.51009 0.24692 0.51337 0.26088 0.51713 0.39187 0.51582 0.24663 0.51403 0.24336 0.51376 0.24253 1.2469 -3.2673 -0.9104 3.6137 -40.1492 -55.7609 -49.5001 3.7705 2.1782 -1.4727 8.3209 -7.2909 -1.0300 3.7705 2.1782 -1.4727 63.8021 -17.7284 3.3467 19.7144 -11.2695 -5.3794 20.5183 -4.1546 -0.2657 -2.6325 -893.4833 -338.2385 -95.2542 36.4029 8.4166 34.1952 6.7340 -8.5351 8.4597 -229.9466 -192.3417 -74.5011 3.4748 -8.4431 15.5730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.022302 0.000000 2.993568 2.330949 0.000000 1.904982 2.384723 2.492125 0.000000 2.871212 3.024539 3.451991 1.545628 0.000000 2.770556 1.398576 1.248136 1.527011 2.532592 0.000000 5.191867 1.484746 2.739661 3.765841 4.359054 2.438581 0.000000 2.480420 2.532561 3.228070 1.102845 2.185014 2.143825 3.970752 0.000000 3.853243 2.725822 3.826117 2.187664 1.105075 2.775030 3.981606 2.531524 0.000000 3.048450 3.488727 3.380719 2.191371 1.103301 2.802443 4.608801 3.101658 1.798832 0.000000 3.075938 3.985400 4.405763 2.189844 1.103937 3.491542 5.383994 2.523016 1.792217 1.788216 0.000000 1.388790 4.776002 4.249171 2.425490 2.984662 3.744705 6.117946 2.621568 3.975215 3.381250 2.674108 0.000000 6.040747 2.059680 3.804108 4.441727 4.879322 3.317248 1.098744 4.460436 4.283390 5.243464 5.839917 6.827721 0.000000 5.424585 2.133481 2.726750 4.112856 4.477787 2.728791 1.102898 4.566560 4.130934 4.465868 5.566170 6.437882 1.817295 0.000000 5.279749 2.132234 2.722364 4.136416 5.027542 2.730810 1.102714 4.278809 4.817503 5.284100 6.022615 6.309087 1.817002 1.797907 0.000000 3.9879208 1.2691326 1.0528356 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 9486 LenC2= 1880 LenP2D= 6626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.08D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -705.083313992931 -705.041679536071 0.041634456860 -705.182555026029 -0.140875489958 -705.156735890800 0.025819135228 -705.236845935482 -0.080110044681 -705.252237047734 -0.015391112253 -705.252387023813 -0.000149976079 -705.252403894817 -0.000016871004 -705.252405108157 -0.000001213340 -705.252502489152 -0.000097380996 -705.252502576973 -0.000000087820 -705.252502469251 0.000000107722 -705.252502619931 -0.000000150680 -705.252502624045 -0.000000004113 -705.252502624118 -0.000000000073 -705.252502624127 -0.000000000009 -705.252502624131 -0.000000000004 -705.252502624 17 7.032820216078e+02 -2.423653287789e+03 6.360022120224e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.90584924e-01 -1.28546404e+00 -3.58193154e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.004562117 0.042267362 0.012224189 -0.005224336 -0.018765509 -0.008644133 0.009946991 0.033582514 0.013585244 0.005652814 -0.014019328 -0.005057800 0.004339867 -0.015252969 0.003059249 -0.024272985 -0.017174404 -0.009935191 0.023590087 0.003464270 0.003430786 0.003366302 -0.004458650 -0.005210275 0.005224540 -0.003685839 -0.001998749 -0.002294058 0.003488441 0.004243869 -0.005638423 -0.000787598 -0.000679698 -0.013194578 -0.015147307 -0.007792691 -0.000461601 -0.006152670 -0.002386437 0.001508048 0.005288251 0.005365625 0.002019449 0.007353436 -0.000203990 0.042267362 0.012199320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -705.261003067594 -705.261151965012 -0.000148897418 -705.261152609059 -0.000000644047 -705.261152432238 0.000000176821 -705.261223939713 -0.000071507475 -705.261223830906 0.000000108807 -705.261223976638 -0.000000145732 -705.261224053515 -0.000000076876 -705.261224085551 -0.000000032036 -705.261224085834 -0.000000000283 -705.261224085854 -0.000000000019 -705.261224085858 -0.000000000004 -705.261224086 12 7.027552206434e+02 -2.407094957032e+03 6.281160562703e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.082378 -18.816520 -18.770917 -10.038798 -9.958618 -9.957194 -9.906225 -7.683943 -5.707381 -5.702904 -5.691981 -1.017573 -0.940605 -0.753059 -0.672232 -0.645851 -0.586150 -0.504899 -0.463745 -0.431849 -0.423650 -0.398666 -0.386030 -0.383691 -0.347731 -0.345072 -0.332976 -0.312609 -0.289077 -0.266009 -0.236426 -0.203701 -0.056361 -0.009595 0.016846 0.045606 0.086016 0.106100 0.114975 0.138186 0.154488 0.163601 0.166915 0.175718 0.180987 0.210433 0.224337 0.232760 0.253089 0.269169 0.288419 0.310097 0.320684 0.352577 0.391967 0.396594 0.425878 0.451514 0.493565 0.511049 0.558292 0.575517 0.615153 0.654544 0.690858 0.726564 0.749395 0.816491 0.828624 0.846862 0.890826 0.913859 0.960989 1.020944 1.037634 1.068553 1.084348 1.098414 1.120106 1.157913 1.307207 1.637769 1.687462 5.114065 5.149226 5.183211 7.326825 22.371783 22.494703 22.569511 22.618990 41.490924 41.523561 191.550447 121.096247 29.116194 29.116984 15.957171 15.957844 15.958605 15.956998 18.391706 17.452026 17.458741 17.474191 2.492053 2.826249 1.593427 1.802407 1.820084 1.632303 1.866649 1.264867 1.347949 1.646365 1.733554 1.388798 1.246458 1.328597 1.437012 1.510898 2.159956 1.762507 2.302198 2.425836 1.852739 2.291237 1.961870 1.774567 1.946369 1.324255 1.150171 1.358344 1.720232 1.088761 1.108555 1.214224 1.227126 1.329892 1.713831 1.307159 1.558558 1.490544 1.711202 1.631032 1.703540 1.995780 1.852077 1.827723 1.934636 2.088394 2.060555 2.999734 2.955934 2.381474 2.679227 2.346677 2.490836 2.667441 2.499980 2.756870 2.643495 2.876198 2.654141 2.923016 2.882759 3.091999 2.649503 2.505954 2.734512 2.581090 2.623906 2.735933 2.713854 3.027184 5.071254 5.344823 13.842994 13.889367 13.873195 29.667620 57.406930 57.391035 57.402691 57.378510 105.849593 105.842528 495.077978 7.027552206434D+02 PT603.300S 2017-07-29T06:35:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H 0.053405 -0.240194 -0.197041 -0.605064 -0.647929 0.331522 -0.519612 0.298418 0.242904 0.242984 0.225745 0.091001 0.237549 0.242604 0.243710 0.00000 -9.95719 -9.90623 -7.68394 -5.70738 -5.70290 -5.69198 -1.01757 -0.94061 -0.75306 -0.67223 -0.64585 -0.58615 -0.50490 -0.46374 -0.43185 -0.42365 -0.39867 -0.38603 -0.38369 -0.34773 -0.34507 -0.33298 -0.31261 -0.28908 -0.26601 -0.23643 -0.20370 -0.05636 -0.00959 0.01685 0.04561 0.08602 0.10610 0.11498 0.13819 0.15449 0.16360 0.16691 0.17572 0.18099 0.21043 0.22434 0.23276 0.25309 0.26917 0.28842 0.31010 0.32068 0.35258 0.39197 0.39659 0.42588 0.45151 0.49356 0.51105 0.55829 0.57552 0.61515 0.65454 0.69086 0.72656 0.74939 0.81649 0.82862 0.84686 0.89083 0.91386 0.96099 1.02094 1.03763 1.06855 1.08435 1.09841 1.12011 1.15791 1.30721 1.63777 1.68746 5.11407 5.14923 5.18321 7.32682 22.37178 22.49470 22.56951 22.61899 41.49092 41.52356 191.55045 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08238 -18.81652 -18.77092 -10.03880 -9.95862 -9.95719 -9.90623 -7.68394 -5.70738 -5.70290 -5.69198 -1.01757 -0.94061 -0.75306 -0.67223 -0.64585 -0.58615 -0.50490 -0.46374 -0.43185 -0.42365 -0.39867 -0.38603 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74106 1.22733 0.97763 1.00914 1.07895 0.89890 1.78926 1.79626 1.80972 0.21263 0.21157 0.20976 0.57985 0.66952 0.83825 0.39105 0.59673 0.94225 1.13242 0.85927 0.95343 0.88977 0.96959 1.20140 1.23996 0.15378 0.41321 0.45895 1.13256 0.85913 0.98012 0.85254 1.30651 1.04623 1.01837 0.43645 0.24773 0.33595 1.17437 0.81409 0.71111 0.78652 0.80868 0.84939 0.94062 0.12884 0.11284 0.22181 1.17426 0.81434 0.72743 0.67291 0.93083 0.86704 0.90369 0.22857 0.13289 0.17951 1.17467 0.81397 0.80897 0.21117 0.86043 0.81684 0.74983 0.00089 0.08533 0.14246 1.17437 0.81434 0.75205 0.67279 0.70392 0.95708 0.96700 0.08204 0.18509 0.19290 0.50773 0.20489 0.50716 0.25543 0.50678 0.24828 0.50966 0.26276 0.49587 0.41328 0.51290 0.25244 0.50975 0.24648 0.50944 0.24401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H 0.020132 -0.271786 -0.215588 -0.548273 -0.631484 0.335440 -0.501564 0.287381 0.237409 0.244937 0.227570 0.090847 0.234660 0.243769 0.246550 0.00000 4.50580250e-01 -1.23824026e+00 -3.83658110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1453 -3.1473 -0.9752 3.4883 -39.8402 -54.6798 -50.4056 3.9146 2.0818 -1.9685 8.4683 -6.3713 -2.0970 3.9146 2.0818 -1.9685 66.0627 -17.0815 4.7887 19.1736 -9.8760 -6.1621 19.1355 -5.7435 -0.5738 -2.6541 -923.5798 -342.0474 -113.3886 37.3844 8.9000 37.1193 7.2788 -11.4247 10.0152 -232.8897 -197.6234 -80.0888 3.4913 -9.2372 15.5723 0 -705.2612241 5.924E-9 3.727E-5 6.2959851,-4.7368869,-1.5590982,2.9103857,1.5477571,-1.4635654 C01 [X(C4H8O2S1)] 0.4505803 -1.2382403 -0.3836581 @ -0.000013939 0.000001861 0.000002532 0.000014586 0.000090168 0.000016349 -0.000005531 0.000071144 0.000048040 0.000057759 -0.000023978 0.000052085 -0.000010240 -0.000008071 0.000001662 -0.000005241 -0.000152235 -0.000069712 -0.000045843 -0.000069326 -0.000027801 -0.000014277 0.000017701 -0.000004747 0.000000335 0.000011002 -0.000010775 0.000001168 -0.000011995 -0.000018189 0.000016239 0.000006430 -0.000012054 -0.000001779 0.000005588 0.000009466 -0.000002932 0.000027378 0.000005318 0.000007694 0.000024017 -0.000009581 0.000002000 0.000010315 0.000017407 112.1066 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000103858 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.1066 0 1 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26612.inp" -scrdir="/scratch/" chk=000103858-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 000103858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 16 16 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000076 0.083667 0.030837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.539840e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 370.9624302209 94 212 94 32 32 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 4.022302 0.000000 2.993567 2.330949 0.000000 1.904983 2.384723 2.492126 0.000000 2.871212 3.024540 3.451991 1.545629 0.000000 2.770555 1.398576 1.248136 1.527011 2.532593 0.000000 5.191867 1.484746 2.739661 3.765841 4.359054 2.438581 0.000000 2.480420 2.532561 3.228070 1.102844 2.185015 2.143825 3.970752 0.000000 3.853243 2.725822 3.826118 2.187664 1.105075 2.775031 3.981606 2.531523 0.000000 3.048449 3.488727 3.380719 2.191370 1.103301 2.802443 4.608800 3.101657 1.798832 0.000000 3.075939 3.985401 4.405763 2.189844 1.103938 3.491543 5.383995 2.523017 1.792217 1.788216 0.000000 1.388791 4.776003 4.249171 2.425489 2.984662 3.744705 6.117946 2.621568 3.975215 3.381250 2.674108 0.000000 6.040747 2.059680 3.804108 4.441728 4.879322 3.317248 1.098743 4.460437 4.283390 5.243463 5.839918 6.827721 0.000000 5.424584 2.133480 2.726750 4.112856 4.477787 2.728791 1.102898 4.566560 4.130934 4.465867 5.566171 6.437882 1.817294 0.000000 5.279748 2.132234 2.722364 4.136416 5.027543 2.730811 1.102715 4.278809 4.817503 5.284100 6.022615 6.309087 1.817002 1.797907 0.000000 C4H8O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:5,7,4,6,3,2,1/CRV:4.3,5.1/rA:15SOO1CCC3CHHHHHHHH/rB:;;s1;s4;s2s3s4;s2;s4;s5;s5;s5;s1;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 3.9879192 1.2691327 1.0528356 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= 1953 NPrTT= 9486 LenC2= 1880 LenP2D= 6626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.08D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -705.094854418778 -705.022977731264 0.071876687514 -705.182948731529 -0.159971000265 -705.151314699265 0.031634032264 -705.245343240066 -0.094028540801 -705.261038725870 -0.015695485804 -705.261245675700 -0.000206949830 -705.261269211664 -0.000023535964 -705.261270569079 -0.000001357415 -705.261222862813 0.000047706266 -705.261222938256 -0.000000075443 -705.261222800268 0.000000137988 -705.261223002109 -0.000000201841 -705.261223006657 -0.000000004548 -705.261223006900 -0.000000000243 -705.261223006915 -0.000000000015 -705.261223006915 0.000000000000 -705.261223007 17 7.027553331442e+02 -2.407095040263e+03 6.281160538907e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932269. IVT= 46372 IEndB= 46372 NGot= 402653184 MDV= 392636468 LenX= 392636468 LenY= 392627191 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10919580. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.13D-15 2.08D-09 XBig12= 8.44D+01 4.23D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.13D-15 2.08D-09 XBig12= 3.75D+01 1.80D+00. 45 vectors produced by pass 2 Test12= 4.13D-15 2.08D-09 XBig12= 1.54D-01 4.74D-02. 45 vectors produced by pass 3 Test12= 4.13D-15 2.08D-09 XBig12= 9.90D-05 1.23D-03. 24 vectors produced by pass 4 Test12= 4.13D-15 2.08D-09 XBig12= 6.23D-09 1.37D-05. 3 vectors produced by pass 5 Test12= 4.13D-15 2.08D-09 XBig12= 3.88D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 207 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.653 -3.898 64.512 -0.945 -4.857 46.442 122.347 -13.795 121.474 0.511 -24.668 78.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT209.800S 2017-07-29T06:36:47.000+02:00 -88.08238 -18.81652 -18.77092 -10.03879 -9.95861 -9.95719 -9.90622 -7.68394 -5.70738 -5.70290 -5.69198 -1.01757 -0.94061 -0.75306 -0.67223 -0.64585 -0.58615 -0.50490 -0.46374 -0.43185 -0.42365 -0.39866 -0.38603 -0.38369 -0.34773 -0.34507 -0.33298 -0.31261 -0.28908 -0.26601 -0.23643 -0.20371 -0.05635 -0.00959 0.01684 0.04560 0.08602 0.10611 0.11498 0.13818 0.15449 0.16360 0.16693 0.17572 0.18098 0.21041 0.22434 0.23277 0.25309 0.26917 0.28842 0.31011 0.32072 0.35254 0.39198 0.39662 0.42590 0.45153 0.49358 0.51106 0.55829 0.57550 0.61517 0.65454 0.69086 0.72657 0.74940 0.81651 0.82862 0.84687 0.89081 0.91386 0.96100 1.02094 1.03764 1.06855 1.08434 1.09841 1.12011 1.15790 1.30723 1.63778 1.68747 5.11407 5.14924 5.18324 7.32684 22.37179 22.49470 22.56952 22.61899 41.49093 41.52356 191.55045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C H H H H H H H H 0.020019 -0.271792 -0.215593 -0.548206 -0.631434 0.335498 -0.501602 0.287356 0.237402 0.244916 0.227554 0.090863 0.234671 0.243775 0.246573 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O O C C C C 0.110882 -0.271792 -0.215593 -0.260850 0.078438 0.335498 0.223417 0.00000 -5.43108486e-01 1.17893552e+00 -4.46089611e-01 8.36527119e+01 -3.89844321e+00 6.45121595e+01 -9.44656300e-01 -4.85680968e+00 4.64423016e+01 -8.8713 -0.0034 -0.0023 -0.0012 7.7484 15.0594 26.8901 104.8741 130.1711 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8109 104.8607 130.1667 168.0581 239.7845 251.6779 260.7926 282.5979 323.2381 375.5125 597.4528 686.6915 703.1676 782.9369 886.8105 943.6241 1000.6528 1056.1821 1072.5001 1113.7811 1124.5206 1149.9819 1239.3537 1300.8558 1385.5166 1423.5482 1453.2267 1464.0635 1468.6130 1471.4609 1653.4676 2426.8797 2989.8822 3006.5274 3054.5277 3089.4511 3104.6084 3109.8091 3151.9293 5.6259 1.0878 3.1923 4.0989 1.2297 1.1411 3.1536 2.7056 4.2404 5.8875 4.0750 3.7840 4.9250 3.2659 1.2525 4.9289 1.6550 2.6831 1.8209 1.2661 2.5135 1.4324 1.3253 1.6369 1.1830 1.1749 1.0497 1.0511 1.0428 1.0542 9.9541 1.0381 1.0345 1.0294 1.0853 1.1002 1.1007 1.1048 1.1050 0.0024 0.0070 0.0319 0.0682 0.0417 0.0426 0.1264 0.1273 0.2610 0.4891 0.8570 1.0513 1.4348 1.1795 0.5803 2.5858 0.9764 1.7635 1.2341 0.9253 1.8727 1.1161 1.1994 1.6321 1.3380 1.4028 1.3062 1.3275 1.3252 1.3448 16.0340 3.6022 5.4486 5.4824 5.9662 6.1869 6.2508 6.2949 6.4677 0.4724 0.6313 3.4269 4.1789 8.5266 13.7966 5.4956 9.1323 10.7401 3.6111 7.0367 3.9520 3.3862 15.4223 12.3811 8.0778 6.8433 4.7580 120.5523 0.3551 231.5584 4.0107 2.6181 30.9049 13.3186 15.2363 14.6826 9.3933 17.9584 17.9279 147.2102 39.4469 20.2448 30.7527 4.9897 21.7011 17.1720 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