Gaussian 09 GINC-KIMIK2076 CBGUSER 000201877 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.06119999999999 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;;s1;s1;s2s4s6;s3s5s7;s2;s3;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14363.inp" -scrdir="/scratch/" chk=000201877.chk nprocshared=4 mem=3GB #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 000201877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R18 R19 R20 1 1 2 2 3 3 4 5 6 6 6 7 7 7 10 10 10 11 11 11 6 7 8 10 9 11 8 9 8 12 13 9 14 15 16 17 18 19 20 21 1.4441 1.4441 1.3872 1.4518 1.3872 1.4518 1.1981 1.1981 1.5174 1.1077 1.1077 1.5174 1.1077 1.1077 1.0947 1.0951 1.0947 1.0947 1.0951 1.0947 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 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 A28 A29 A30 A31 A32 A33 6 8 9 1 1 1 8 8 12 1 1 1 9 9 14 2 2 4 3 3 5 2 2 2 16 16 17 3 3 3 19 19 20 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 10 11 8 12 13 12 13 13 9 14 15 14 15 15 4 6 6 5 7 7 16 17 18 17 18 18 19 20 21 20 21 21 111.7599 116.5442 116.5444 104.4457 110.4347 110.3793 110.7304 110.7172 110.02 104.4457 110.4375 110.3762 110.7292 110.7186 110.02 122.3563 105.4221 132.2216 122.3562 105.4221 132.2217 109.591 102.5726 109.5895 112.0109 110.746 112.0105 109.5904 102.5726 109.5901 112.0109 110.7461 112.0106 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 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 7 7 7 6 6 6 10 10 8 8 8 11 11 9 9 9 1 1 12 12 13 13 1 1 14 14 15 15 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 7 7 7 8 8 10 10 10 9 9 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 8 12 13 9 14 15 4 6 16 17 18 5 7 19 20 21 2 4 2 4 2 4 3 5 3 5 3 5 -179.6114 -60.5298 61.3503 -179.5766 -60.4949 61.3851 -0.0221 179.9755 -60.8578 -179.9989 60.8611 -0.0021 179.9487 -60.8725 179.9867 60.8464 179.6279 -0.3749 60.7467 -119.2561 -61.563 118.4342 179.6633 -0.3928 60.7793 -119.2767 -61.5306 118.4133 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 91 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3349 LenP2D= 11358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.66D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00536 0.00537 0.00840 0.01006 0.01007 0.01096 0.01108 0.01859 0.01861 0.04159 0.06343 0.06421 0.06830 0.07545 0.10121 0.10165 0.10648 0.10648 0.11081 0.11083 0.13790 0.14059 0.14176 0.16000 0.16000 0.16000 0.16031 0.16116 0.19842 0.21919 0.22022 0.24767 0.25000 0.25000 0.25000 0.25511 0.29681 0.30618 0.31582 0.32846 0.32847 0.32877 0.32920 0.33416 0.34226 0.34272 0.34272 0.34273 0.34275 0.35193 0.38009 0.39024 0.41282 0.46197 0.47810 0.83340 1.05772 RFO step: Lambda=-1.11544541D-06. 1 2 3 0.00133063 0.00000163 0.00000000 0.00000091 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A28 A29 A30 A31 A32 A33 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 2.74724 2.74724 2.65216 2.80317 2.65216 2.80317 2.34779 2.34779 2.88073 2.10231 2.10243 2.88073 2.10231 2.10243 2.08405 2.07627 2.08403 2.08405 2.07627 2.08403 1.93194 2.01361 2.01361 1.89984 1.95239 1.95224 1.89220 1.89194 1.87344 1.89984 1.95238 1.95225 1.89224 1.89190 1.87344 2.16427 1.87841 2.24051 2.16426 1.87841 2.24051 1.92392 1.82902 1.92385 1.94059 1.90511 1.94059 1.92390 1.82902 1.92387 1.94059 1.90511 1.94059 3.14052 -1.05209 1.05036 3.14054 -1.05202 1.05042 0.00000 3.14016 -1.05175 -3.14124 1.05249 -0.00112 3.14139 -1.05188 -3.14137 1.05235 3.13728 -0.00583 1.00973 -2.13339 -1.01869 2.12138 3.13605 -0.00457 1.00848 -2.13214 -1.01993 2.12263 0.00009 0.00009 -0.00008 -0.00002 -0.00008 -0.00002 -0.00036 -0.00036 0.00028 -0.00004 -0.00004 0.00028 -0.00005 -0.00003 0.00007 0.00002 0.00007 0.00007 0.00002 0.00007 0.00005 0.00008 0.00008 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00017 -0.00018 0.00001 0.00017 -0.00018 0.00001 0.00000 0.00005 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00005 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00005 -0.00002 0.00003 -0.00004 0.00040 0.00040 0.00046 -0.00048 0.00046 -0.00048 -0.00033 -0.00033 0.00020 -0.00011 -0.00012 0.00020 -0.00012 -0.00011 0.00015 0.00005 0.00015 0.00015 0.00005 0.00015 -0.00010 0.00015 0.00015 -0.00040 0.00010 0.00007 -0.00013 -0.00015 0.00050 -0.00040 0.00011 0.00006 -0.00017 -0.00011 0.00050 0.00057 -0.00086 0.00029 0.00057 -0.00086 0.00028 0.00027 0.00018 0.00027 -0.00031 -0.00008 -0.00031 0.00027 0.00018 0.00026 -0.00031 -0.00008 -0.00031 0.00024 -0.00012 0.00064 0.00027 -0.00013 0.00063 -0.00041 0.00039 -0.00014 -0.00001 0.00011 0.00063 -0.00074 -0.00014 -0.00002 0.00010 -0.00051 0.00034 -0.00031 0.00054 -0.00075 0.00010 0.00076 -0.00069 0.00097 -0.00048 0.00053 -0.00092 -0.00002 -0.00002 -0.00046 0.00017 -0.00046 0.00017 -0.00030 -0.00030 0.00082 -0.00007 -0.00007 0.00082 -0.00007 -0.00007 0.00006 0.00000 0.00006 0.00006 0.00000 0.00006 0.00038 0.00034 0.00034 0.00009 -0.00019 -0.00014 0.00012 0.00009 0.00004 0.00009 -0.00019 -0.00014 0.00012 0.00010 0.00004 0.00007 -0.00007 0.00000 0.00008 -0.00008 0.00000 -0.00017 0.00019 -0.00018 -0.00003 0.00020 -0.00003 -0.00017 0.00019 -0.00018 -0.00002 0.00020 -0.00003 -0.00041 -0.00032 -0.00050 -0.00043 -0.00034 -0.00052 -0.00006 0.00009 0.00005 0.00006 0.00008 0.00004 0.00002 0.00007 0.00008 0.00009 -0.00019 -0.00003 -0.00008 0.00008 -0.00025 -0.00009 -0.00009 -0.00012 0.00001 -0.00001 -0.00015 -0.00018 0.00038 0.00038 0.00000 -0.00031 0.00000 -0.00031 -0.00063 -0.00063 0.00103 -0.00019 -0.00019 0.00102 -0.00019 -0.00018 0.00020 0.00006 0.00020 0.00020 0.00006 0.00020 0.00028 0.00049 0.00049 -0.00031 -0.00009 -0.00007 -0.00001 -0.00005 0.00054 -0.00031 -0.00008 -0.00007 -0.00005 -0.00001 0.00054 0.00064 -0.00093 0.00029 0.00065 -0.00093 0.00029 0.00010 0.00037 0.00009 -0.00033 0.00012 -0.00034 0.00011 0.00037 0.00008 -0.00034 0.00012 -0.00034 -0.00017 -0.00044 0.00014 -0.00015 -0.00047 0.00011 -0.00048 0.00048 -0.00008 0.00005 0.00019 0.00067 -0.00072 -0.00007 0.00006 0.00020 -0.00069 0.00032 -0.00039 0.00061 -0.00100 0.00001 0.00066 -0.00081 0.00098 -0.00049 0.00038 -0.00110 2.74762 2.74762 2.65216 2.80286 2.65217 2.80286 2.34717 2.34717 2.88176 2.10212 2.10224 2.88175 2.10212 2.10224 2.08425 2.07633 2.08424 2.08425 2.07633 2.08424 1.93222 2.01410 2.01410 1.89953 1.95230 1.95217 1.89219 1.89188 1.87398 1.89953 1.95230 1.95217 1.89219 1.89189 1.87398 2.16491 1.87748 2.24080 2.16491 1.87748 2.24080 1.92401 1.82939 1.92395 1.94026 1.90523 1.94025 1.92401 1.82939 1.92395 1.94026 1.90523 1.94026 3.14034 -1.05253 1.05050 3.14039 -1.05249 1.05054 -0.00047 3.14063 -1.05183 -3.14119 1.05268 -0.00045 3.14067 -1.05196 -3.14131 1.05255 3.13659 -0.00552 1.00933 -2.13277 -1.01969 2.12139 3.13672 -0.00538 1.00946 -2.13263 -1.01956 2.12154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000089 0.003702 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.112094e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 5 6 6 6 7 7 7 10 10 10 11 11 11 6 7 8 10 9 11 8 9 8 12 13 9 14 15 16 17 18 19 20 21 1.4538 1.4538 1.4035 1.4834 1.4035 1.4834 1.2424 1.2424 1.5244 1.1125 1.1126 1.5244 1.1125 1.1126 1.1028 1.0987 1.1028 1.1028 1.0987 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 A28 A29 A30 A31 A32 A33 6 8 9 1 1 1 8 8 12 1 1 1 9 9 14 2 2 4 3 3 5 2 2 2 16 16 17 3 3 3 19 19 20 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 10 11 8 12 13 12 13 13 9 14 15 14 15 15 4 6 6 5 7 7 16 17 18 17 18 18 19 20 21 20 21 21 110.6918 115.3713 115.3713 108.8529 111.8638 111.8551 108.4151 108.3999 107.3403 108.853 111.8633 111.8555 108.4172 108.3979 107.3403 124.0035 107.6248 128.3716 124.0032 107.6251 128.3716 110.2322 104.795 110.2287 111.1878 109.1546 111.1877 110.2314 104.795 110.2294 111.1878 109.1546 111.1878 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D27 7 7 7 6 6 6 10 10 8 8 8 11 11 9 9 9 1 1 12 12 13 13 1 1 14 14 15 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 6 6 6 7 7 7 8 8 10 10 10 9 9 11 11 11 8 8 8 8 8 8 9 9 9 9 9 8 12 13 9 14 15 4 6 16 17 18 5 7 19 20 21 2 4 2 4 2 4 3 5 3 5 3 179.9383 -60.2803 60.1811 179.9398 -60.2763 60.1849 0.0002 179.9177 -60.2608 -179.9799 60.303 -0.0644 179.9883 -60.2684 -179.9871 60.2953 179.7531 -0.3342 57.853 -122.2342 -58.3667 121.5461 179.6826 -0.2616 57.7818 -122.1624 -58.4379 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;;s1;s1;s2s4s6;s3s5s7;s2;s3;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.539930 0.000000 3.539938 6.989305 0.000000 2.731080 2.266890 6.163102 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0.37503 0.38620 0.46704 1.03038 -1.19740 0.24026 -0.53030 0.69244 0.33381 -0.09835 0.07751 0.51469 -0.03173 0.05468 0.18930 -0.10410 0.18905 -0.09061 0.15998 0.10129 0.03701 0.17712 0.23604 -0.11323 0.07189 0.04013 -0.30587 0.23528 0.02807 -0.16815 -0.17467 -0.07966 0.14471 -0.12669 -0.19062 -0.54320 0.49567 -0.06204 0.00123 0.34292 0.10986 -0.90214 -0.06294 -0.90332 -0.40297 -0.05881 -0.65508 -0.01094 -0.19541 0.62425 -0.34498 1.27426 -1.25830 -0.55192 0.78499 -0.67741 -0.07173 -0.37256 -0.08922 -0.11540 0.24841 0.32361 0.27680 0.26650 -0.29633 0.01445 0.01776 -0.00301 -0.12396 0.12578 -0.01999 0.01009 0.03952 0.04234 -0.01880 -0.01152 0.00134 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85932 0.94822 0.91341 0.93279 1.11534 1.37088 0.13881 0.35018 0.47122 1.13235 0.85934 0.94890 0.87453 0.97799 1.19865 1.26329 0.13235 0.40256 0.48161 1.13235 0.85934 0.94890 0.87453 0.97799 1.19864 1.26329 0.13235 0.40256 0.48161 1.13248 0.85918 0.98024 0.82636 1.30968 1.08731 1.00897 0.41851 0.17968 0.35391 1.13248 0.85918 0.98024 0.82636 1.30969 1.08729 1.00897 0.41853 0.17966 0.35391 1.17434 0.81412 0.74742 0.62734 0.76546 0.87968 0.97496 0.03797 0.11703 0.19401 1.17434 0.81412 0.74742 0.62734 0.76539 0.87974 0.97497 0.03795 0.11705 0.19401 1.17457 0.81396 0.80763 0.21651 0.85519 0.88299 0.73610 0.06581 0.07572 0.16410 1.17457 0.81396 0.80763 0.21651 0.85514 0.88304 0.73610 0.06582 0.07571 0.16410 1.17433 0.81434 0.75421 0.65895 0.74072 0.92521 0.98328 0.09328 0.15688 0.20030 1.17433 0.81434 0.75422 0.65895 0.74083 0.92510 0.98328 0.09334 0.15682 0.20030 0.50968 0.26188 0.50968 0.26148 0.50969 0.26190 0.50968 0.26145 0.51364 0.24574 0.51513 0.25280 0.51364 0.24572 0.51364 0.24574 0.51513 0.25280 0.51364 0.24572 -0.0009 4.1406 0.0001 4.1406 -40.2649 -71.4162 -61.2843 0.0068 -0.0341 0.0004 17.3902 -13.7611 -3.6292 0.0068 -0.0341 0.0004 0.0034 6.5715 -0.0115 -0.0087 -11.6669 -0.0116 -0.0015 -1.7272 -0.0055 0.0097 -2741.4998 -314.7294 -79.7210 -0.1370 0.2970 -0.3876 0.0042 1.8946 0.0038 -704.0972 -596.4186 -57.9241 -0.0042 0.6386 -0.1162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;;s1;s1;s2s4s6;s3s5s7;s2;s3;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635180 0.000000 3.635184 7.117040 0.000000 2.794457 2.337418 6.364710 0.000000 2.794458 6.364713 2.337417 4.924294 0.000000 1.453776 2.364135 4.755141 2.493742 4.242217 0.000000 1.453776 4.755135 2.364144 4.242214 2.493745 2.391752 0.000000 2.422720 1.403462 6.036229 1.242398 5.038934 1.524416 3.729158 0.000000 2.422723 6.036228 1.403465 5.038936 1.242399 3.729161 1.524418 4.842803 0.000000 4.859163 1.483376 8.447772 2.751425 7.444803 3.748988 6.107235 2.440122 7.281296 0.000000 4.859164 8.447772 1.483376 7.444793 2.751423 6.107239 3.748996 7.281292 2.440124 9.718151 0.000000 2.134406 2.587364 4.943988 3.188527 4.733565 1.112493 2.682551 2.152430 4.085592 3.996521 6.339977 0.000000 2.134351 2.591305 4.940888 3.185099 4.736029 1.112560 2.681664 2.152281 4.085645 3.998513 6.337649 1.792547 0.000000 2.134402 4.943635 2.586833 4.733305 3.188215 2.682514 1.112497 4.085555 2.152462 6.339424 3.995771 3.069527 2.490176 0.000000 2.134352 4.941223 2.591858 4.736280 3.185418 2.681699 1.112556 4.085675 2.152253 6.338185 3.999288 2.490259 3.067053 1.792547 0.000000 5.064386 2.132633 8.657606 2.737623 7.499925 4.113253 6.370688 2.731074 7.442089 1.102831 9.867432 4.611948 4.249051 6.533957 6.775801 0.000000 5.676325 2.059116 9.174857 3.815463 8.358620 4.420083 6.811834 3.320446 8.088216 1.098714 10.505269 4.508269 4.511916 6.951908 6.949291 1.816394 0.000000 5.063285 2.132582 8.658277 2.738145 7.495278 4.114273 6.370695 2.731323 7.440309 1.102823 9.867017 4.250600 4.614725 6.777010 6.534760 1.797384 1.816386 0.000000 5.065053 8.658724 2.132623 7.500982 2.738094 6.371467 4.113668 7.442987 2.731119 9.868776 1.102832 6.535253 6.776020 4.611622 4.250149 10.058285 10.697627 9.894806 0.000000 5.676328 9.174857 2.059116 8.358608 3.815461 6.811840 4.420093 8.088213 3.320449 10.505267 1.098714 6.952583 6.948637 4.507364 4.512851 10.696191 11.231923 10.697400 1.816395 0.000000 5.062616 8.657156 2.132591 7.494197 2.737667 6.369920 4.113869 7.439398 2.731280 9.865673 1.102822 6.776803 6.533476 4.249524 4.615068 9.892076 10.695970 10.052467 1.797383 1.816387 0.000000 4.6733202 0.3334355 0.3137404 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= 126 126 126 126 126 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3311 LenP2D= 11234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.40D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 126 126 126 126 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.743603758998 -609.604973246060 0.138630512939 -609.906623708503 -0.301650462444 -609.942166007206 -0.035542298702 -609.978540642554 -0.036374635348 -609.984755451607 -0.006214809053 -609.984951439550 -0.000195987943 -609.984957551239 -0.000006111690 -609.984922573484 0.000034977756 -609.984922527508 0.000000045976 -609.984922656263 -0.000000128755 -609.984922664670 -0.000000008407 -609.984922676540 -0.000000011870 -609.984922677132 -0.000000000591 -609.984922677137 -0.000000000005 -609.984922677 15 6.080445216532e+02 -2.660378424656e+03 8.282120072444e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.62528726e-04 1.62903181e+00 3.07859969e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000002787 -0.004143986 0.000008347 -0.001280184 0.019890713 0.000021551 0.001271541 0.019892034 0.000009304 -0.009702473 -0.069467507 -0.000019510 0.009732987 -0.069462422 0.000046977 -0.011249293 -0.011795794 -0.000019884 0.011258197 -0.011792858 0.000039727 0.009428798 0.065404553 0.000037697 -0.009458395 0.065398633 -0.000130750 0.005440159 0.004233894 -0.000005442 -0.005440821 0.004230717 0.000010225 0.004841690 0.002951166 0.000060906 0.004812523 0.003025238 -0.000033493 -0.004834345 0.002951779 -0.000056681 -0.004822140 0.003019942 0.000037953 0.003695966 -0.004856184 0.003053235 0.006696774 -0.002462495 -0.000024023 0.003669790 -0.004846677 -0.003080129 -0.003692342 -0.004857975 -0.003055667 -0.006696238 -0.002464771 0.000022200 -0.003669405 -0.004847998 0.003077459 0.069467507 0.018006975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.997661440917 -609.997820252872 -0.000158811955 -609.997820473574 -0.000000220702 -609.997772490276 0.000047983298 -609.997766467209 0.000006023066 -609.997772751861 -0.000006284652 -609.997773057359 -0.000000305498 -609.997773066228 -0.000000008868 -609.997773066236 -0.000000000008 -609.997773066367 -0.000000000131 -609.997773066375 -0.000000000009 -609.997773066 11 6.073491472161e+02 -2.636942408214e+03 8.169284849555e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 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 V V V V V V -18.812628 -18.812628 -18.784236 -18.768194 -18.768193 -10.035486 -10.035471 -9.973118 -9.973106 -9.955090 -9.955090 -1.015271 -1.013820 -0.961349 -0.938228 -0.936491 -0.721462 -0.688453 -0.648077 -0.612693 -0.515691 -0.515367 -0.472872 -0.460796 -0.460521 -0.437868 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6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13242 0.85930 0.95072 0.91856 0.92293 1.10916 1.37226 0.14511 0.35343 0.46695 1.13242 0.85929 0.95192 0.89019 0.96673 1.18180 1.26355 0.15125 0.40038 0.48089 1.13242 0.85929 0.95192 0.89020 0.96673 1.18180 1.26355 0.15123 0.40040 0.48089 1.13257 0.85911 0.98286 0.85070 1.30967 1.05558 1.00302 0.43378 0.19751 0.36781 1.13257 0.85911 0.98286 0.85071 1.30967 1.05557 1.00302 0.43380 0.19749 0.36781 1.17434 0.81416 0.74415 0.63066 0.76967 0.87237 0.97278 0.03558 0.12068 0.18760 1.17434 0.81416 0.74415 0.63066 0.76960 0.87243 0.97278 0.03556 0.12070 0.18760 1.17465 0.81397 0.80729 0.24365 0.84950 0.86079 0.72289 0.06347 0.06144 0.17604 1.17465 0.81397 0.80729 0.24366 0.84944 0.86084 0.72289 0.06347 0.06143 0.17604 1.17437 0.81435 0.75227 0.66963 0.72421 0.92383 0.98021 0.09129 0.16375 0.20400 1.17437 0.81435 0.75227 0.66963 0.72432 0.92372 0.98021 0.09134 0.16370 0.20400 0.50715 0.26465 0.50713 0.26480 0.50714 0.26462 0.50714 0.26483 0.50976 0.24558 0.51301 0.25259 0.50976 0.24552 0.50976 0.24559 0.51301 0.25259 0.50975 0.24551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C H H H H H H H H H H -0.230835 -0.278421 -0.278423 -0.192608 -0.192609 -0.321984 -0.321983 0.226305 0.226306 -0.497925 -0.497925 0.228199 0.228062 0.228233 0.228028 0.244660 0.234409 0.244722 0.244650 0.234409 0.244731 0.00000 -3.62431153e-04 1.74996008e+00 1.03279650e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0009 4.4480 0.0026 4.4480 -36.6100 -72.7860 -61.8598 0.0080 -0.0572 -0.0065 20.4753 -15.7007 -4.7745 0.0080 -0.0572 -0.0065 0.0018 8.6840 0.0534 -0.0068 -6.4763 0.0677 -0.0016 -1.2025 0.0272 0.1844 -2719.8329 -316.3849 -80.5615 -0.1033 0.4196 -0.4129 -0.0325 2.1483 -0.0249 -745.7523 -629.4065 -58.8084 0.0018 0.4795 -0.1234 0 -609.9977731 5.772E-9 1.69E-4 15.2228543,-11.6731025,-3.5497518,0.0059231,-0.0425542,-0.0048113 C01 [X(C6H10O5)] -0.0003624 1.7499601 0.0010328 @ -0.000000082 -0.000101078 -0.000004392 -0.000120360 -0.000014396 -0.000031768 0.000121617 -0.000013872 -0.000046053 -0.000081138 0.000356242 -0.000040732 0.000081074 0.000357835 -0.000065094 -0.000111969 0.000371294 -0.000037569 0.000110387 0.000371380 -0.000054366 0.000381567 -0.000619704 0.000114665 -0.000381116 -0.000621661 0.000176383 -0.000078085 0.000108988 -0.000001316 0.000078195 0.000108884 -0.000007093 -0.000002542 -0.000042727 0.000016285 0.000008958 -0.000051488 -0.000017696 -0.000011545 -0.000057331 -0.000017910 0.000004885 -0.000036847 0.000015991 0.000017867 -0.000021498 0.000067789 0.000039984 -0.000014758 -0.000000788 0.000020551 -0.000021501 -0.000067899 -0.000022238 -0.000021443 -0.000066417 -0.000039936 -0.000014717 -0.000001257 -0.000016075 -0.000021601 0.000069237 152.06119999999999 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;;s1;s1;s2s4s6;s3s5s7;s2;s3;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000201877 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;;s1;s1;s2s4s6;s3s5s7;s2;s3;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3315.inp" -scrdir="/scratch/" chk=000201877-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 000201877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000621 0.000169 0.030752 0.007522 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.469970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.6669998479 130 304 130 43 43 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;;s1;s1;s2s4s6;s3s5s7;s2;s3;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635180 0.000000 3.635183 7.117040 0.000000 2.794457 2.337418 6.364710 0.000000 2.794458 6.364714 2.337417 4.924295 0.000000 1.453776 2.364136 4.755140 2.493743 4.242217 0.000000 1.453776 4.755135 2.364143 4.242215 2.493744 2.391753 0.000000 2.422720 1.403463 6.036229 1.242398 5.038934 1.524416 3.729159 0.000000 2.422722 6.036228 1.403465 5.038936 1.242399 3.729160 1.524418 4.842802 0.000000 4.859163 1.483376 8.447772 2.751425 7.444803 3.748988 6.107236 2.440122 7.281295 0.000000 4.859164 8.447773 1.483377 7.444793 2.751423 6.107239 3.748996 7.281292 2.440124 9.718151 0.000000 2.134406 2.587364 4.943987 3.188527 4.733564 1.112493 2.682551 2.152430 4.085592 3.996521 6.339978 0.000000 2.134351 2.591305 4.940888 3.185098 4.736028 1.112560 2.681665 2.152281 4.085645 3.998513 6.337649 1.792547 0.000000 2.134402 4.943635 2.586832 4.733305 3.188215 2.682514 1.112497 4.085555 2.152461 6.339424 3.995771 3.069527 2.490176 0.000000 2.134353 4.941224 2.591857 4.736280 3.185417 2.681699 1.112556 4.085675 2.152253 6.338186 3.999288 2.490260 3.067054 1.792547 0.000000 5.064386 2.132633 8.657605 2.737624 7.499925 4.113253 6.370689 2.731074 7.442089 1.102831 9.867432 4.611948 4.249050 6.533957 6.775802 0.000000 5.676326 2.059116 9.174857 3.815463 8.358620 4.420083 6.811834 3.320447 8.088216 1.098715 10.505270 4.508269 4.511916 6.951908 6.949291 1.816394 0.000000 5.063285 2.132582 8.658276 2.738145 7.495278 4.114272 6.370695 2.731322 7.440308 1.102823 9.867017 4.250599 4.614724 6.777010 6.534760 1.797384 1.816387 0.000000 5.065053 8.658724 2.132624 7.500983 2.738094 6.371467 4.113668 7.442987 2.731119 9.868777 1.102832 6.535254 6.776020 4.611623 4.250149 10.058285 10.697628 9.894806 0.000000 5.676328 9.174857 2.059117 8.358608 3.815461 6.811840 4.420093 8.088214 3.320449 10.505267 1.098714 6.952584 6.948638 4.507364 4.512851 10.696191 11.231923 10.697400 1.816395 0.000000 5.062616 8.657156 2.132591 7.494197 2.737667 6.369919 4.113868 7.439398 2.731280 9.865673 1.102822 6.776802 6.533476 4.249524 4.615067 9.892076 10.695970 10.052466 1.797384 1.816386 0.000000 C6H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.1,8.1/rA:21OOOO1O1CCC3C3CCHHHHHHHHHH/rB:;;;;s1;s1;s2s4s6;s3s5s7;s2;s3;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 4.6733210 0.3334355 0.3137404 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= 3741 NPrTT= 19176 LenC2= 3311 LenP2D= 11234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.40D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 126 126 126 126 126 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.748703320128 -609.513685142499 0.235018177628 -609.902200308542 -0.388515166042 -609.968459405081 -0.066259096539 -609.989874958451 -0.021415553370 -609.997628642030 -0.007753683580 -609.997813710650 -0.000185068620 -609.997820232167 -0.000006521517 -609.997772896103 0.000047336065 -609.997772536114 0.000000359989 -609.997773024184 -0.000000488070 -609.997773045686 -0.000000021501 -609.997773064743 -0.000000019057 -609.997773065575 -0.000000000832 -609.997773065592 -0.000000000017 -609.997773065611 -0.000000000019 -609.997773066 16 6.073491488973e+02 -2.636942400571e+03 8.169284787598e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387181. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 1.24D+02 5.10D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 1.14D+02 2.62D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 4.12D-01 8.49D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 3.25D-04 2.15D-03. 39 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 5.45D-08 3.56D-05. 6 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 5.99D-12 4.18D-07. 1 vectors produced by pass 6 Test12= 5.67D-15 1.52D-09 XBig12= 8.50D-16 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 298 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.767 0.000 77.815 0.060 0.001 54.322 139.619 0.000 171.618 0.154 0.007 82.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT508.300S Wed Nov 8 13:53:39 2017 -18.81263 -18.81263 -18.78424 -18.76819 -18.76819 -10.03549 -10.03547 -9.97312 -9.97311 -9.95509 -9.95509 -1.01527 -1.01382 -0.96135 -0.93823 -0.93649 -0.72146 -0.68845 -0.64808 -0.61269 -0.51569 -0.51537 -0.47287 -0.46080 -0.46052 -0.43787 -0.43501 -0.41539 -0.40939 -0.39956 -0.39557 -0.38338 -0.36770 -0.34691 -0.33368 -0.31526 -0.31171 -0.29079 -0.26408 -0.26288 -0.23559 -0.23113 -0.22403 -0.05164 -0.04779 0.01774 0.03804 0.04841 0.08925 0.09482 0.09954 0.10823 0.12629 0.14365 0.15925 0.16169 0.16400 0.16580 0.17560 0.18176 0.18873 0.19169 0.22404 0.22478 0.22544 0.24351 0.24989 0.26013 0.27241 0.27712 0.29699 0.30503 0.31453 0.33338 0.33648 0.35333 0.37839 0.38179 0.42655 0.44930 0.48367 0.50721 0.51543 0.56274 0.63268 0.63304 0.66664 0.67778 0.69266 0.72222 0.75093 0.78330 0.78612 0.80565 0.83153 0.83448 0.84194 0.84786 0.88546 0.91159 0.93373 0.96748 0.97560 1.00689 1.03802 1.04192 1.04339 1.08326 1.09404 1.10510 1.11282 1.20337 1.26667 1.34268 1.62585 1.64098 1.68272 1.70260 1.74434 22.35446 22.41629 22.49476 22.49485 22.53604 22.59463 41.48617 41.49313 41.50800 41.52328 41.53116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C H H H H H H H H H H -0.230834 -0.278422 -0.278423 -0.192608 -0.192608 -0.321985 -0.321983 0.226306 0.226305 -0.497925 -0.497925 0.228199 0.228062 0.228233 0.228028 0.244660 0.234409 0.244722 0.244650 0.234409 0.244731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.230834 -0.278422 -0.278423 -0.192608 -0.192608 0.134277 0.134278 0.226306 0.226305 0.225865 0.225865 0.00000 -1.22923385e-05 -1.74995827e+00 7.07687512e-04 1.13766744e+02 1.15283504e-04 7.78146365e+01 5.98912117e-02 7.81981711e-04 5.43216638e+01 -9.7266 -2.5184 0.0009 0.0010 0.0011 2.1334 3.8540 18.7371 64.9388 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.7259 18.6005 64.9175 65.5812 85.5564 89.4083 92.0142 162.4372 164.2199 169.1887 230.2958 272.9307 298.3055 384.0885 479.2500 552.8664 560.6734 644.7774 676.5128 831.8667 851.8930 935.6717 950.8099 983.4056 998.6756 1013.7798 1099.6847 1113.9827 1114.0106 1126.3382 1136.0745 1149.3704 1149.6795 1190.4578 1204.2794 1335.4729 1392.8343 1423.7671 1424.6657 1439.8456 1453.2478 1453.2650 1464.7686 1465.5746 1465.8188 1683.9437 1690.2045 2928.1821 2934.9005 2974.0547 2979.8857 3005.9917 3006.1147 3108.3459 3108.3787 3150.7948 3150.8251 8.1306 3.2509 3.6270 4.9611 1.5883 1.0906 1.4611 3.6877 2.8444 4.8481 7.6393 3.8774 5.4768 6.9724 5.6616 3.1149 3.4856 5.6754 4.7697 6.1678 6.1187 5.5862 7.1347 1.8965 6.9015 1.9550 11.5543 1.2619 1.2620 3.7935 5.0063 1.4318 1.4362 1.0550 1.1035 1.4415 1.4943 1.1751 1.1968 1.0722 1.0497 1.0497 1.0820 1.0506 1.0587 10.0701 10.4111 1.0554 1.0547 1.1015 1.1042 1.0295 1.0295 1.1047 1.1048 1.1049 1.1049 0.0005 0.0007 0.0090 0.0126 0.0068 0.0051 0.0073 0.0573 0.0452 0.0818 0.2387 0.1702 0.2871 0.6060 0.7661 0.5610 0.6456 1.3902 1.2861 2.5147 2.6163 2.8815 3.8003 1.0806 4.0555 1.1838 8.2325 0.9226 0.9227 2.8355 3.8070 1.1144 1.1184 0.8809 0.9430 1.5147 1.7080 1.4035 1.4311 1.3097 1.3062 1.3062 1.3678 1.3295 1.3403 16.8244 17.5236 5.3315 5.3526 5.7404 5.7770 5.4810 5.4816 6.2889 6.2890 6.4625 6.4626 0.0001 0.3142 19.1267 1.6790 0.0000 0.0549 0.0000 17.7743 0.0005 1.2495 1.2377 2.8597 33.0213 0.0209 0.2131 0.0005 13.5740 1.5242 20.8132 6.9976 29.3707 7.3362 11.6316 0.0001 1.1997 0.3563 729.9874 0.0002 0.0625 187.8573 14.2337 4.0228 0.2188 0.0000 4.4522 16.7016 0.0112 24.5579 11.7936 17.0418 0.0231 29.3389 31.4918 11.4961 3.1103 26.7508 323.3282 50.3240 40.8531 64.5178 0.0017 58.9433 4.6717 0.0029 53.4934 10.7305 20.8471 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 0.42 0.00 0.00 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