Gaussian 09 GINC-KIMIK2030 CBGUSER 000207755 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.1347 0 1 AuxInfo=1/0/N:7,5,9,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17SOO1N2CC3CC3C3C3HHHHHHH/rB:;;;;s1s4s5;s5;s1;s4s8;s2s3s8;s5;s5;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20032.inp" -scrdir="/scratch/" chk=000207755.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 4 5 5 5 5 7 7 7 8 8 9 6 8 10 17 10 6 9 6 7 11 12 13 14 15 9 10 16 1.7671 1.7324 1.3823 0.9958 1.2099 1.3284 1.3983 1.4802 1.5226 1.1183 1.1183 1.0982 1.0988 1.0981 1.3784 1.446 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 6 10 6 6 6 6 7 7 11 1 1 4 5 5 5 13 13 14 1 1 9 4 4 8 2 2 3 1 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 8 17 9 7 11 12 11 12 12 4 5 5 13 14 15 14 15 15 9 10 10 8 16 16 3 8 8 90.0868 111.935 112.0835 114.1581 108.8842 108.8906 110.0517 110.0471 104.3403 112.771 122.0492 125.1798 112.295 110.698 112.2872 106.6516 107.8992 106.686 110.2347 119.6941 130.0712 114.8241 118.9351 126.2408 119.5529 110.9778 129.4692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 8 8 6 6 17 17 9 9 6 6 7 7 11 11 12 12 6 6 6 11 11 11 12 12 12 1 1 10 10 1 1 9 9 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 6 6 8 8 10 10 6 6 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 4 5 9 10 3 8 1 5 8 16 1 4 1 4 1 4 13 14 15 13 14 15 13 14 15 4 16 4 16 2 3 2 3 -0.0012 179.9853 -0.0014 179.9897 -0.0033 179.9964 0.0034 -179.9825 -0.0046 -179.9981 -0.0029 179.9818 123.4044 -56.6109 -123.4091 56.5756 -60.915 -179.9926 60.8914 176.311 57.2334 -61.8825 61.8639 -57.2137 -176.3297 0.0036 179.9966 -179.9862 0.0067 179.9222 -0.0782 -0.0887 179.9109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 87 102 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2880 LenP2D= 9959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.70D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00467 0.01027 0.01307 0.01481 0.01573 0.01623 0.01786 0.01926 0.02136 0.02210 0.03949 0.05416 0.05498 0.05686 0.10074 0.13205 0.13696 0.16000 0.16000 0.16091 0.16367 0.18252 0.22095 0.23663 0.25000 0.25061 0.25363 0.25445 0.29046 0.31116 0.31611 0.31737 0.31791 0.33828 0.33887 0.33927 0.34685 0.34831 0.39729 0.45542 0.47763 0.48858 0.49367 0.55843 0.95971 RFO step: Lambda=-6.88978555D-06. 1 2 3 0.00211560 0.00000430 0.00000000 0.00000278 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3.47092 3.40813 2.66092 1.87984 2.37337 2.52104 2.62718 2.84471 2.91320 2.09315 2.09321 2.08839 2.08550 2.08842 2.63403 2.76511 2.06000 1.51901 1.88955 1.95590 2.01418 1.87385 1.87387 1.92414 1.92408 1.84529 1.99311 2.12300 2.16707 1.94602 1.91961 1.94597 1.88112 1.88753 1.88118 1.92883 2.10665 2.24770 2.02792 2.09485 2.16041 2.13453 1.94183 2.20682 -0.00084 3.14060 0.00075 -3.14142 -0.00047 -3.14080 0.00068 -3.14075 -0.00006 3.14142 0.00083 -3.14093 2.15384 -0.98792 -2.15211 0.98931 -1.05598 3.14148 1.05571 3.10099 1.01526 -1.07051 1.07022 -1.01552 -3.10129 -0.00058 3.14113 -3.14154 0.00017 3.14078 0.00051 -0.00151 3.14141 0.00070 -0.00049 -0.00021 0.00003 -0.00065 -0.00105 0.00012 -0.00003 -0.00005 0.00007 0.00007 -0.00007 -0.00004 -0.00007 -0.00013 -0.00027 -0.00005 0.00014 0.00036 0.00048 0.00001 0.00008 0.00007 -0.00005 -0.00005 -0.00005 -0.00043 -0.00020 0.00063 0.00002 0.00014 0.00002 -0.00010 0.00001 -0.00010 -0.00008 -0.00012 0.00020 -0.00012 0.00001 0.00011 -0.00041 0.00023 0.00018 0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00008 -0.00006 -0.00004 0.00004 0.00006 0.00008 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00004 -0.00003 0.00122 0.00079 -0.00023 0.00006 0.00028 -0.00047 -0.00032 0.00009 0.00010 0.00000 0.00000 -0.00010 -0.00010 -0.00010 -0.00027 -0.00074 0.00011 -0.00051 -0.00075 0.00023 -0.00025 -0.00016 -0.00015 0.00009 0.00008 0.00045 0.00002 -0.00036 0.00034 -0.00015 0.00001 -0.00015 0.00013 0.00006 0.00013 0.00017 -0.00010 -0.00008 0.00008 0.00037 -0.00046 -0.00031 0.00018 0.00013 -0.00009 -0.00007 0.00009 0.00006 -0.00005 0.00010 0.00007 0.00006 0.00000 -0.00005 0.00003 0.00006 -0.00015 -0.00013 0.00022 0.00024 0.00006 -0.00001 -0.00007 0.00038 0.00032 0.00025 -0.00026 -0.00033 -0.00039 -0.00007 -0.00002 -0.00004 0.00000 -0.00004 0.00012 -0.00007 0.00009 0.00295 -0.00113 -0.00032 0.00007 -0.00048 -0.00192 0.00022 0.00004 -0.00006 0.00018 0.00018 -0.00019 -0.00009 -0.00019 -0.00014 -0.00064 -0.00014 0.00059 0.00219 0.00184 0.00044 0.00093 0.00084 -0.00055 -0.00061 -0.00113 -0.00193 -0.00080 0.00273 0.00015 0.00076 0.00016 -0.00075 0.00035 -0.00074 -0.00007 -0.00058 0.00066 -0.00042 -0.00004 0.00046 -0.00161 0.00101 0.00061 0.00188 0.00100 -0.00171 -0.00096 0.00239 -0.00229 -0.00152 -0.00061 0.00011 0.00081 0.00086 -0.00011 0.00117 0.00020 0.00071 -0.00027 -0.00031 0.00003 0.00035 -0.00144 -0.00109 -0.00077 0.00063 0.00098 0.00130 0.00133 0.00061 0.00051 -0.00021 0.00212 -0.00279 0.00301 -0.00190 0.00417 -0.00034 -0.00054 0.00013 -0.00021 -0.00238 -0.00009 0.00012 0.00004 0.00018 0.00018 -0.00029 -0.00018 -0.00029 -0.00041 -0.00138 -0.00003 0.00009 0.00144 0.00207 0.00019 0.00077 0.00068 -0.00046 -0.00053 -0.00069 -0.00191 -0.00116 0.00307 0.00000 0.00077 0.00001 -0.00063 0.00041 -0.00061 0.00010 -0.00068 0.00058 -0.00034 0.00034 0.00000 -0.00192 0.00119 0.00073 0.00179 0.00093 -0.00162 -0.00090 0.00233 -0.00218 -0.00144 -0.00055 0.00011 0.00077 0.00090 -0.00006 0.00102 0.00007 0.00092 -0.00003 -0.00026 0.00002 0.00028 -0.00105 -0.00077 -0.00052 0.00037 0.00065 0.00090 0.00127 0.00058 0.00047 -0.00021 0.00208 -0.00267 0.00294 -0.00181 3.47509 3.40779 2.66038 1.87997 2.37316 2.51866 2.62708 2.84483 2.91324 2.09334 2.09339 2.08810 2.08531 2.08813 2.63362 2.76373 2.05997 1.51910 1.89099 1.95796 2.01437 1.87462 1.87455 1.92367 1.92355 1.84461 1.99120 2.12185 2.17014 1.94602 1.92038 1.94598 1.88049 1.88794 1.88057 1.92893 2.10597 2.24828 2.02759 2.09519 2.16041 2.13261 1.94302 2.20755 0.00095 3.14153 -0.00087 3.14087 0.00187 3.14020 -0.00076 -3.14131 0.00005 -3.14100 0.00173 -3.14099 2.15486 -0.98786 -2.15119 0.98928 -1.05623 3.14150 1.05598 3.09994 1.01449 -1.07103 1.07059 -1.01486 -3.10038 0.00068 -3.14148 -3.14106 -0.00004 -3.14033 -0.00217 0.00144 3.13960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001055 0.000225 0.007944 0.002115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.891258e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 4 5 5 5 5 7 7 7 8 8 9 6 8 10 17 10 6 9 6 7 11 12 13 14 15 9 10 16 1.8367 1.8035 1.4081 0.9948 1.2559 1.3341 1.3902 1.5054 1.5416 1.1076 1.1077 1.1051 1.1036 1.1051 1.3939 1.4632 1.0901 -DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0011|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 6 10 6 6 6 6 7 7 11 1 1 4 5 5 5 13 13 14 1 1 9 4 4 8 2 2 3 1 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 8 17 9 7 11 12 11 12 12 4 5 5 13 14 15 14 15 15 9 10 10 8 16 16 3 8 8 87.033 108.2633 112.0645 115.4042 107.3638 107.3646 110.2449 110.2417 105.7274 114.197 121.6391 124.1639 111.4987 109.9856 111.4956 107.78 108.1472 107.7834 110.5139 120.7023 128.7837 116.1915 120.0263 123.7822 122.2998 111.2587 126.4414 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 8 8 6 6 17 17 9 9 6 6 7 7 11 11 12 12 6 6 6 11 11 11 12 12 12 1 1 10 10 1 1 9 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 6 6 8 8 10 10 6 6 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 4 5 9 10 3 8 1 5 8 16 1 4 1 4 1 4 13 14 15 13 14 15 13 14 15 4 16 4 16 2 3 2 -0.048 179.9433 0.0431 180.0101 -0.0267 180.0454 0.039 -179.952 -0.0035 -180.0098 0.0477 -179.9619 123.4058 -56.6039 -123.3068 56.6835 -60.5029 179.9934 60.4875 177.6739 58.1702 -61.3357 61.3189 -58.1848 -177.6907 -0.0333 -180.0268 -179.9969 0.0097 -180.0468 0.029 -0.0865 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:7,5,9,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17SOO1N2CC3CC3C3C3HHHHHHH/rB:;;;;s1s4s5;s5;s1;s4s8;s2s3s8;s5;s5;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.956002 0.000000 3.125823 2.241544 0.000000 2.589291 4.220679 4.737499 0.000000 2.844259 6.219433 5.925959 2.494279 0.000000 1.767114 4.742578 4.619525 1.328386 1.480224 0.000000 3.043013 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2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74106 1.22730 0.97842 1.00595 1.09401 0.87793 1.79154 1.80203 1.80321 0.21097 0.20924 0.20931 0.62338 0.75885 0.77055 0.26563 0.61618 0.69227 1.13230 0.85947 0.94900 0.87747 0.99815 1.22010 1.24853 0.21582 0.44717 0.48409 1.13245 0.85922 0.97350 0.83756 1.28138 1.07947 1.04874 0.41696 0.27906 0.30718 1.15978 0.83032 0.88784 0.75069 0.96092 1.00549 0.95575 0.00259 0.20644 0.25559 1.17421 0.81426 0.72414 0.62372 0.85476 0.91377 0.92559 0.09945 0.11566 0.15362 1.17453 0.81396 0.78423 0.47866 0.93816 0.81572 0.79744 -0.06895 0.16139 0.22009 1.17419 0.81439 0.72359 0.68826 0.92921 0.88933 0.91070 0.22353 0.15351 0.18586 1.17424 0.81405 0.75362 0.52925 0.88274 0.89339 0.89418 -0.01207 0.10449 0.20311 1.17444 0.81409 0.77155 0.46794 0.86389 0.88740 0.83054 0.14266 0.14853 0.16412 1.17451 0.81389 0.80574 0.16510 0.88807 0.81257 0.79641 0.09688 0.12688 0.13984 0.50164 0.25263 0.50163 0.25265 0.51170 0.25694 0.51204 0.25339 0.51171 0.25694 0.50791 0.19935 0.46949 0.14207 -1.3981 0.2004 0.2799 1.4398 -50.3404 -70.5516 -69.2859 6.6226 3.8277 -4.4299 13.0522 -7.1589 -5.8933 6.6226 3.8277 -4.4299 52.7983 2.8938 39.5273 8.3796 9.1550 13.8068 6.9703 3.7241 15.0506 -4.0542 -1498.3450 -358.4151 -254.8465 -9.7950 31.0833 -37.4154 -103.9331 48.6496 -105.3693 -399.6555 -375.0608 -108.0267 -60.1957 32.6260 -0.6727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:7,5,9,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17SOO1N2CC3CC3C3C3HHHHHHH/rB:;;;;s1s4s5;s5;s1;s4s8;s2s3s8;s5;s5;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.071303 0.000000 3.176390 2.334542 0.000000 2.676191 4.236815 4.787890 0.000000 2.922408 6.297110 6.028322 2.510255 0.000000 1.836729 4.792488 4.683160 1.334075 1.505358 0.000000 3.134872 7.062439 6.278022 3.838525 1.541599 2.575608 0.000000 1.803504 2.370213 2.429331 2.363525 3.989903 2.506647 4.692801 0.000000 2.637686 2.855817 3.727990 1.390242 3.704082 2.259637 4.810360 1.393871 0.000000 2.844023 1.408100 1.255934 3.775320 5.406591 3.948744 5.948982 1.463236 2.576631 0.000000 3.635917 6.726898 6.633668 2.781032 1.107649 2.118542 2.187500 4.515635 4.048794 5.940972 0.000000 3.635291 6.725521 6.632325 2.781544 1.107677 2.118574 2.187480 4.514785 4.048595 5.939870 1.766062 0.000000 3.011885 6.969088 5.996469 4.148993 2.201490 2.872283 1.105129 4.649432 4.950391 5.789277 3.114647 2.557302 0.000000 4.237818 8.131813 7.379731 4.673223 2.181148 3.510328 1.103597 5.762146 5.769921 7.044074 2.513624 2.513682 1.784401 0.000000 3.012396 6.970220 5.997714 4.148542 2.201464 2.872130 1.105146 4.650055 4.950400 5.790185 2.557407 3.114636 1.789818 1.784454 0.000000 3.696285 2.648560 4.175462 2.153558 4.637587 3.269789 5.843409 2.195669 1.090104 2.925972 4.870597 4.870532 6.003396 6.762842 6.003307 0.000000 4.797760 0.994770 2.393810 5.218923 7.203581 5.705602 7.873619 3.223756 3.844221 1.962205 7.655846 7.654232 7.722844 8.959582 7.724238 3.618900 0.000000 2.8279020 0.6637670 0.5412535 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2865 LenP2D= 9878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.88D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -835.187588713184 -835.122542865827 0.065045847356 -835.386989614703 -0.264446748875 -835.415244304117 -0.028254689415 -835.456120624509 -0.040876320392 -835.461417601367 -0.005296976858 -835.462688136510 -0.001270535143 -835.462726798108 -0.000038661598 -835.462732520066 -0.000005721959 -835.462755753993 -0.000023233927 -835.462755301337 0.000000452656 -835.462755840556 -0.000000539218 -835.462755878977 -0.000000038421 -835.462755887189 -0.000000008212 -835.462755888092 -0.000000000903 -835.462755888138 -0.000000000046 -835.462755888128 0.000000000009 -835.462755888131 -0.000000000002 -835.462755888 18 8.330203973311e+02 -3.155038059760e+03 8.931608270668e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29179767. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.50040322e-01 7.88474821e-02 1.10106361e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.011409836 -0.039029337 -0.028311376 0.012475091 0.022887321 0.016016393 0.008430226 -0.058157099 -0.044509101 0.006526170 0.012633320 0.008921749 -0.016103249 0.008102535 0.007618085 0.002761211 0.011914255 0.008701797 -0.007962573 -0.006223134 -0.003997711 0.010490559 0.005158652 0.002879644 -0.011564154 0.014087027 0.011696225 0.001423201 0.038690484 0.028945273 0.003583409 0.000446078 -0.005115206 0.004210936 -0.004444918 0.001373038 0.002223031 0.001093507 -0.004138963 -0.003623504 0.000593257 0.000833071 0.002753635 -0.003501719 0.001895118 0.001036118 -0.001669797 -0.001358076 -0.005250273 -0.002580432 -0.001449959 0.058157099 0.015944632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.473196910542 -835.473233811938 -0.000036901396 -835.473220388660 0.000013423278 -835.473252639314 -0.000032250654 -835.473255159272 -0.000002519957 -835.473255270147 -0.000000110876 -835.473255329274 -0.000000059126 -835.473255330735 -0.000000001461 -835.473255331268 -0.000000000533 -835.473255331362 -0.000000000094 -835.473255331358 0.000000000004 -835.473255331 11 8.324424763943e+02 -3.132733130507e+03 8.823984021160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29178635. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.140586 -18.816988 -18.773087 -14.023733 -10.052805 -9.989159 -9.961940 -9.959384 -9.930421 -9.906113 -7.741668 -5.763080 -5.758836 -5.753782 -1.021913 -0.942548 -0.908324 -0.758296 -0.742617 -0.685987 -0.630234 -0.583559 -0.535485 -0.510232 -0.476885 -0.430579 -0.430542 -0.412143 -0.409088 -0.394064 -0.366357 -0.353691 -0.349834 -0.348074 -0.326495 -0.326375 -0.283310 -0.266567 -0.253671 -0.238183 -0.232581 -0.108678 -0.040911 -0.026894 0.019241 0.026833 0.047700 0.093560 0.097360 0.121416 0.139327 0.146412 0.154234 0.158002 0.173414 0.178093 0.188054 0.210359 0.243170 0.251416 0.258133 0.261904 0.289989 0.290807 0.303807 0.318752 0.330883 0.342808 0.351486 0.366188 0.372836 0.411784 0.423478 0.437389 0.445879 0.455359 0.469184 0.485575 0.531434 0.561575 0.578330 0.578659 0.591658 0.614550 0.653797 0.656457 0.721846 0.753262 0.782013 0.795884 0.824234 0.832981 0.850178 0.882597 0.916959 0.943547 0.971474 1.034020 1.050376 1.064333 1.080282 1.116640 1.164943 1.221141 1.348232 1.404164 1.563208 1.700569 5.071334 5.104165 5.232403 7.468400 22.297433 22.416194 22.518266 22.563367 22.636464 22.641031 31.500253 41.443095 41.531629 191.737074 121.095787 29.116414 29.117258 22.046028 15.957424 15.955605 15.953631 15.955004 15.957175 15.957488 18.392771 17.455466 17.460688 17.470184 2.502636 2.843534 1.847128 2.083552 1.554590 1.832265 1.733590 1.630323 1.819473 1.759807 1.416469 1.079724 1.681304 2.161390 1.423810 1.496717 1.308900 1.847754 2.057591 1.468515 1.121881 1.519796 2.310262 1.884771 2.239036 1.470868 2.234631 1.926813 2.023892 2.100888 2.273262 2.047332 1.741807 1.162795 1.237670 1.510711 2.178899 1.801143 1.151337 1.089366 1.343694 1.071938 1.310443 2.172248 1.408122 1.287478 1.359550 1.503414 1.816075 1.279029 1.494443 1.213921 2.124658 1.802960 1.734358 2.460990 1.513634 2.021616 2.204772 1.418022 2.495116 2.721684 2.930561 2.872281 2.861521 2.616419 2.201396 2.183209 2.680427 2.269906 2.608475 2.097273 2.722882 2.436911 2.623772 2.835865 2.714567 2.972886 2.721552 2.977087 2.978260 2.911520 2.919603 2.877280 2.455939 2.758053 2.655241 2.889047 2.676048 2.838949 2.700617 3.929024 4.794714 5.189464 13.836840 13.888945 13.870645 29.817329 57.409023 57.413109 57.395964 57.401163 57.378359 57.392423 80.068766 105.854702 105.841717 495.348319 8.324424763943D+02 PT279.400S 2017-11-13T06:24:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C C C H H H H H H H 0.322147 -0.432090 -0.215512 -0.015396 -0.399180 -0.115231 -0.692579 -0.237016 -0.265164 0.180113 0.245729 0.245720 0.231361 0.234572 0.231349 0.292741 0.388434 0.00000 -9.98916 -9.96194 -9.95938 -9.93042 -9.90611 -7.74167 -5.76308 -5.75884 -5.75378 -1.02191 -0.94255 -0.90832 -0.75830 -0.74262 -0.68599 -0.63023 -0.58356 -0.53549 -0.51023 -0.47688 -0.43058 -0.43054 -0.41214 -0.40909 -0.39406 -0.36636 -0.35369 -0.34983 -0.34807 -0.32650 -0.32637 -0.28331 -0.26657 -0.25367 -0.23818 -0.23258 -0.10868 -0.04091 -0.02689 0.01924 0.02683 0.04770 0.09356 0.09736 0.12142 0.13933 0.14641 0.15423 0.15800 0.17341 0.17809 0.18805 0.21036 0.24317 0.25142 0.25813 0.26190 0.28999 0.29081 0.30381 0.31875 0.33088 0.34281 0.35149 0.36619 0.37284 0.41178 0.42348 0.43739 0.44588 0.45536 0.46918 0.48557 0.53143 0.56157 0.57833 0.57866 0.59166 0.61455 0.65380 0.65646 0.72185 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H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74111 1.22724 0.97928 1.00571 1.09686 0.89514 1.79067 1.80077 1.80270 0.21140 0.20984 0.20976 0.60737 0.73669 0.75826 0.30825 0.63270 0.71335 1.13237 0.85938 0.95416 0.89062 1.00165 1.20142 1.23959 0.22640 0.44221 0.48092 1.13255 0.85913 0.97781 0.85890 1.28193 1.05336 1.03298 0.43082 0.29289 0.32121 1.15979 0.83030 0.88989 0.74991 0.96510 0.99994 0.95414 0.00059 0.20284 0.25483 1.17424 0.81425 0.72563 0.63091 0.84186 0.91448 0.92786 0.09943 0.12018 0.15555 1.17466 0.81394 0.78317 0.51310 0.92162 0.79573 0.77592 -0.04790 0.15578 0.21448 1.17423 0.81441 0.72317 0.69427 0.92218 0.88346 0.90638 0.21637 0.15664 0.18748 1.17436 0.81408 0.75053 0.55160 0.86446 0.87049 0.87546 -0.00679 0.10496 0.19863 1.17445 0.81411 0.77333 0.46788 0.86683 0.88392 0.82683 0.13148 0.14420 0.16456 1.17461 0.81392 0.80336 0.22851 0.87530 0.79468 0.77926 0.09972 0.11817 0.14107 0.50571 0.24686 0.50570 0.24689 0.50895 0.26272 0.50990 0.25882 0.50894 0.26274 0.50792 0.20114 0.47201 0.13953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C C C H H H H H H H 0.272905 -0.428719 -0.241580 -0.007326 -0.404391 -0.100500 -0.678592 -0.197787 -0.247578 0.171389 0.247429 0.247416 0.228333 0.231287 0.228317 0.290938 0.388459 0.00000 -6.31937602e-01 1.64512930e-01 1.82590316e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6062 0.4182 0.4641 1.7234 -50.5585 -70.5368 -69.6031 6.9044 4.0604 -4.1475 13.0076 -6.9706 -6.0370 6.9044 4.0604 -4.1475 47.4891 6.2278 42.8437 6.3967 12.3954 16.5034 4.8424 4.7435 15.8722 -4.7593 -1562.9375 -368.0860 -261.8323 -8.8399 35.3848 -47.3034 -106.7480 47.0069 -108.2929 -414.9362 -391.2303 -110.2557 -63.6449 30.8801 -3.8501 0 -835.4732553 7.216E-9 4.192E-4 9.6708363,-5.1824977,-4.4883386,5.13323,3.0187849,-3.0835852 C01 [X(C6H7N1O2S1)] -0.6319376 0.1645129 0.1825903 @ 0.000857783 -0.000062733 -0.000195141 0.000050006 -0.000476100 -0.000312934 0.000054165 0.000527997 0.000455105 -0.000124379 -0.001135349 -0.000878913 0.000442178 -0.000332262 -0.000269582 -0.000580710 0.001528658 0.001266857 0.000089139 0.000103079 0.000078611 -0.000091137 -0.000220123 -0.000048529 0.000239580 0.000101357 0.000024103 -0.000499120 -0.000170639 -0.000265537 -0.000158066 0.000034757 0.000035671 -0.000153738 0.000021765 0.000037705 -0.000097330 0.000002559 0.000054177 0.000036197 -0.000095796 -0.000069781 -0.000098680 0.000040567 0.000002077 -0.000067141 -0.000007933 0.000000416 0.000101255 0.000140195 0.000085698 150.1347 AuxInfo=1/0/N:7,5,9,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17SOO1N2CC3CC3C3C3HHHHHHH/rB:;;;;s1s4s5;s5;s1;s4s8;s2s3s8;s5;s5;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000207755 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H7NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1347 0 1 AuxInfo=1/0/N:7,5,9,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17SOO1N2CC3CC3C3C3HHHHHHH/rB:;;;;s1s4s5;s5;s1;s4s8;s2s3s8;s5;s5;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20372.inp" -scrdir="/scratch/" chk=000207755-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 000207755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001524 0.000420 0.006576 0.002375 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.082665e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.4189819325 122 280 122 41 41 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:7,5,9,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17SOO1N2CC3CC3C3C3HHHHHHH/rB:;;;;s1s4s5;s5;s1;s4s8;s2s3s8;s5;s5;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.071303 0.000000 3.176390 2.334541 0.000000 2.676190 4.236815 4.787891 0.000000 2.922407 6.297109 6.028322 2.510255 0.000000 1.836730 4.792488 4.683161 1.334074 1.505357 0.000000 3.134872 7.062439 6.278022 3.838525 1.541599 2.575609 0.000000 1.803504 2.370212 2.429332 2.363525 3.989904 2.506647 4.692801 0.000000 2.637686 2.855817 3.727991 1.390242 3.704082 2.259636 4.810360 1.393871 0.000000 2.844023 1.408099 1.255934 3.775320 5.406591 3.948744 5.948983 1.463235 2.576631 0.000000 3.635917 6.726897 6.633669 2.781032 1.107648 2.118542 2.187499 4.515635 4.048793 5.940971 0.000000 3.635291 6.725520 6.632325 2.781544 1.107677 2.118574 2.187479 4.514785 4.048595 5.939870 1.766061 0.000000 3.011885 6.969088 5.996469 4.148993 2.201490 2.872284 1.105129 4.649433 4.950391 5.789277 3.114647 2.557302 0.000000 4.237818 8.131813 7.379731 4.673223 2.181149 3.510329 1.103596 5.762146 5.769921 7.044075 2.513624 2.513682 1.784402 0.000000 3.012396 6.970220 5.997714 4.148542 2.201464 2.872130 1.105146 4.650055 4.950399 5.790185 2.557406 3.114635 1.789818 1.784454 0.000000 3.696286 2.648560 4.175462 2.153558 4.637586 3.269789 5.843410 2.195669 1.090104 2.925972 4.870597 4.870532 6.003397 6.762842 6.003308 0.000000 4.797760 0.994770 2.393810 5.218923 7.203581 5.705602 7.873619 3.223755 3.844221 1.962205 7.655845 7.654232 7.722844 8.959582 7.724238 3.618900 0.000000 C6H7NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:7,5,9,8,6,10,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:17SOO1N2CC3CC3C3C3HHHHHHH/rB:;;;;s1s4s5;s5;s1;s4s8;s2s3s8;s5;s5;s7;s7;s7;s9;s2;/rC:;;;;;;;;;;;;;;;;; 2.8279018 0.6637670 0.5412534 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= 3081 NPrTT= 15455 LenC2= 2865 LenP2D= 9878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.88D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -835.198773423521 -835.069516528791 0.129256894730 -835.375329768716 -0.305813239925 -835.414166347048 -0.038836578333 -835.457726260088 -0.043559913040 -835.469718689726 -0.011992429638 -835.473017925490 -0.003299235764 -835.473117582620 -0.000099657130 -835.473135317549 -0.000017734928 -835.473136370919 -0.000001053371 -835.473261092850 -0.000124721930 -835.473261007685 0.000000085165 -835.473261112861 -0.000000105176 -835.473261173245 -0.000000060384 -835.473261203596 -0.000000030351 -835.473261204073 -0.000000000477 -835.473261204298 -0.000000000226 -835.473261204296 0.000000000002 -835.473261204289 0.000000000007 -835.473261204 19 8.324424366903e+02 -3.132733048674e+03 8.823983688469e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29178835. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29166709. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.15D-15 1.85D-09 XBig12= 2.82D+02 1.25D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 1.44D+02 3.11D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 1.10D+00 1.32D-01. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 7.99D-04 4.07D-03. 39 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 9.10D-08 3.99D-05. 9 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 1.52D-11 6.77D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 3.05D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 254 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.873 5.318 98.175 -0.001 0.001 46.394 244.106 34.128 258.522 -0.009 0.001 71.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT393.800S 2017-11-13T06:25:45.000+01:00 -88.14059 -18.81699 -18.77309 -14.02373 -10.05280 -9.98916 -9.96194 -9.95938 -9.93042 -9.90612 -7.74167 -5.76308 -5.75884 -5.75378 -1.02191 -0.94255 -0.90832 -0.75830 -0.74262 -0.68599 -0.63023 -0.58356 -0.53549 -0.51023 -0.47688 -0.43058 -0.43054 -0.41214 -0.40909 -0.39406 -0.36636 -0.35369 -0.34984 -0.34808 -0.32650 -0.32638 -0.28331 -0.26657 -0.25367 -0.23818 -0.23258 -0.10868 -0.04091 -0.02690 0.01923 0.02683 0.04770 0.09356 0.09735 0.12141 0.13932 0.14641 0.15423 0.15800 0.17342 0.17809 0.18805 0.21036 0.24317 0.25143 0.25813 0.26191 0.28998 0.29083 0.30380 0.31874 0.33089 0.34281 0.35147 0.36619 0.37284 0.41180 0.42349 0.43740 0.44589 0.45535 0.46919 0.48557 0.53142 0.56158 0.57833 0.57866 0.59166 0.61455 0.65380 0.65645 0.72185 0.75325 0.78203 0.79587 0.82423 0.83298 0.85017 0.88260 0.91694 0.94355 0.97147 1.03402 1.05037 1.06432 1.08028 1.11665 1.16494 1.22114 1.34824 1.40417 1.56321 1.70059 5.07132 5.10414 5.23239 7.46839 22.29743 22.41620 22.51826 22.56336 22.63646 22.64103 31.50025 41.44309 41.53163 191.73707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C C C H H H H H H H 0.272880 -0.428713 -0.241585 -0.007333 -0.404431 -0.100422 -0.678593 -0.197833 -0.247627 0.171413 0.247440 0.247432 0.228335 0.231291 0.228319 0.290977 0.388450 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O N C C C C C C 0.272880 -0.040263 -0.241585 -0.007333 0.090441 -0.100422 0.009351 -0.197833 0.043351 0.171413 0.00000 6.25984676e-01 2.60831457e-01 7.31411841e-04 1.38873217e+02 5.31819709e+00 9.81750522e+01 -1.26768507e-03 1.30054717e-03 4.63935989e+01 -31.2171 -3.0630 0.0016 0.0021 0.0024 6.4273 13.4127 77.3788 100.6822 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 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 -30.6897 77.3677 100.6812 123.4676 203.8241 219.6597 277.2553 330.9081 394.4092 465.3104 468.6744 534.9922 561.0864 591.0965 598.3088 656.1660 713.1867 739.4629 771.9270 889.0228 935.5060 965.3541 1059.2674 1072.1584 1117.1003 1141.0701 1208.6094 1242.5802 1253.7837 1311.7077 1322.5094 1396.9485 1439.6582 1460.7579 1481.2929 1485.0546 1495.7883 1644.3904 2987.2480 2988.6047 3032.2976 3084.7856 3092.4991 3212.9255 3530.3401 2.3063 8.6351 4.1174 5.0910 4.7684 1.4658 2.3225 8.7907 5.4307 6.7018 3.4890 5.2831 1.3687 5.8760 2.9307 6.4932 7.7378 6.6160 1.2381 1.4479 1.8684 7.7568 3.2831 1.4651 2.3461 1.8332 2.8719 1.1625 2.1114 1.7635 2.5767 1.2154 1.1954 3.8320 1.0393 1.1310 6.6803 8.6384 1.0604 1.0360 1.0992 1.1007 1.0993 1.0964 1.0643 0.0013 0.0305 0.0246 0.0457 0.1167 0.0417 0.1052 0.5671 0.4977 0.8549 0.4515 0.8909 0.2539 1.2096 0.6181 1.6472 2.3189 2.1315 0.4347 0.6743 0.9634 4.2590 2.1704 0.9923 1.7250 1.4063 2.4717 1.0576 1.9556 1.7877 2.6553 1.3974 1.4597 4.8176 1.3436 1.4695 8.8061 13.7624 5.5753 5.4521 5.9551 6.1713 6.1944 6.6681 7.8154 0.0539 1.8374 1.0442 2.2064 1.1658 0.0713 1.1792 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