Gaussian 09 GINC-KIMIK2106 CBGUSER 000011874 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.07189999999997 0 1 AuxInfo=1/0/N:9,11,6,10,7,8,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s2s7;s6;s3s8;s9s10;s4s5s6;s9;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20190.inp" -scrdir="/scratch/" chk=000011874.chk nprocshared=8 mem=21GB #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 000011874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 8 9 9 10 11 7 15 8 16 10 17 12 18 12 7 9 12 8 10 11 13 11 14 1.3642 0.973 1.3636 0.973 1.3623 0.9726 1.3605 0.981 1.2341 1.3949 1.3949 1.4565 1.395 1.395 1.3948 1.0868 1.3948 1.0868 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 7 8 10 12 7 7 9 1 1 6 2 2 7 6 6 11 3 3 8 9 9 10 4 4 5 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 17 18 9 12 12 6 8 8 7 10 10 11 13 13 8 11 11 10 14 14 5 6 6 108.4297 108.4045 109.0241 111.8492 120.0052 120.9229 119.0718 120.2909 119.7201 119.989 120.0825 119.9211 119.9964 120.0067 121.7444 118.2439 120.5943 119.3938 120.0119 119.9906 119.2508 120.7583 122.2675 112.393 125.3394 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 D34 D35 D36 15 15 16 16 17 17 18 18 9 9 12 12 7 7 12 12 7 7 9 9 1 1 6 6 2 2 7 7 6 6 13 13 3 3 8 8 1 1 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 8 8 10 10 12 12 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 6 8 7 10 8 11 5 6 1 8 1 8 11 13 11 13 4 5 4 5 2 10 2 10 3 11 3 11 10 14 10 14 9 14 9 14 -179.9964 -0.0261 -179.9881 -0.0138 -179.9899 0.0073 -0.0511 -179.9849 179.9708 0.0006 -0.0982 179.9316 -0.0006 179.1761 -179.9329 -0.7562 150.0023 -29.9291 -30.0661 150.0025 -0.001 -179.9753 179.9693 -0.0049 0.0322 -179.965 -179.9935 0.0093 0.0051 179.8198 -179.2003 0.6145 179.9934 0.1815 -0.0094 -179.8213 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 89 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3345 LenP2D= 12049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.01880 0.02106 0.02137 0.02155 0.02157 0.02159 0.02162 0.02163 0.02166 0.02172 0.02180 0.02184 0.02210 0.06059 0.13554 0.15621 0.16002 0.16013 0.16109 0.18011 0.20965 0.21830 0.23828 0.24551 0.24982 0.25088 0.25302 0.26107 0.27381 0.32230 0.35179 0.35277 0.39939 0.42498 0.43402 0.46432 0.46487 0.46697 0.48979 0.50463 0.52163 0.52523 0.52685 0.52792 0.53137 0.54155 0.89604 RFO step: Lambda=-2.77243291D-07. 1 2 0.00066981 0.00000039 0.00000082 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 D34 D35 D36 2.61816 1.88356 2.65733 1.87199 2.66202 1.86497 2.68538 1.87885 2.36601 2.69679 2.69333 2.79748 2.67804 2.65529 2.65545 2.06296 2.67207 2.07071 1.89435 1.91919 1.95522 1.87350 2.06528 2.12076 2.09715 2.13882 2.06257 2.08180 2.02465 2.14193 2.11660 2.13235 2.05323 2.09760 1.99236 2.19335 2.09748 2.07286 2.10288 2.10744 2.09978 1.94257 2.24084 3.14134 -0.00034 3.14155 0.00019 -3.13579 0.00639 0.00003 -3.14114 -3.14109 0.00059 0.00123 -3.14028 -0.00001 3.14128 3.14086 -0.00103 3.14142 0.00030 0.00057 -3.14055 -0.00023 3.14113 3.14128 -0.00055 0.00022 3.14127 -3.14112 -0.00007 -0.00060 3.14130 3.14129 0.00002 -3.14156 -0.00028 0.00065 -3.14126 0.00008 0.00007 0.00011 0.00005 0.00017 0.00002 -0.00020 -0.00001 0.00006 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00003 0.00000 -0.00006 0.00004 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00008 -0.00010 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00016 0.00010 0.00011 0.00006 0.00012 0.00007 -0.00034 0.00013 0.00012 -0.00013 -0.00005 0.00020 0.00005 0.00005 0.00000 0.00005 -0.00004 -0.00001 -0.00028 -0.00017 0.00013 0.00011 0.00000 -0.00002 0.00001 -0.00013 0.00017 -0.00004 -0.00027 0.00023 0.00004 0.00008 -0.00016 0.00008 -0.00037 0.00040 -0.00003 -0.00005 0.00013 -0.00008 0.00018 -0.00002 -0.00016 0.00010 -0.00003 0.00007 0.00010 -0.00012 -0.00023 -0.00053 -0.00031 -0.00012 0.00001 -0.00054 -0.00041 0.00006 0.00024 0.00048 0.00067 -0.00105 -0.00082 -0.00149 -0.00125 0.00004 0.00001 -0.00009 -0.00012 0.00002 0.00012 0.00005 0.00015 -0.00003 -0.00010 -0.00022 -0.00028 0.00004 0.00011 -0.00007 -0.00001 0.00008 0.00007 0.00012 0.00004 0.00023 -0.00002 -0.00042 -0.00011 0.00002 -0.00003 0.00011 -0.00002 -0.00002 -0.00003 0.00004 -0.00005 -0.00008 0.00000 0.00006 -0.00013 -0.00015 0.00016 0.00001 -0.00017 0.00017 0.00016 -0.00005 -0.00012 0.00014 -0.00025 0.00011 0.00007 0.00001 -0.00008 0.00001 -0.00007 0.00005 -0.00013 0.00001 0.00011 0.00004 0.00036 -0.00040 -0.00034 -0.00020 0.00031 0.00001 -0.00047 -0.00074 0.00033 -0.00029 -0.00008 -0.00023 -0.00026 -0.00041 -0.00003 0.00000 0.00015 0.00018 0.00052 -0.00016 0.00034 -0.00035 -0.00018 0.00011 -0.00004 0.00025 0.00005 0.00030 -0.00026 -0.00001 0.00027 0.00014 0.00023 0.00011 0.00004 0.00016 -0.00025 -0.00013 0.00024 0.00017 0.00024 0.00010 0.00034 0.00005 -0.00077 0.00002 0.00015 -0.00016 0.00006 0.00018 0.00003 0.00002 0.00004 0.00000 -0.00012 -0.00001 -0.00022 -0.00030 -0.00002 0.00027 0.00001 -0.00019 0.00018 0.00003 0.00012 -0.00015 -0.00013 -0.00002 0.00015 0.00015 -0.00015 -0.00001 -0.00035 0.00033 0.00002 -0.00018 0.00015 0.00003 0.00022 0.00034 -0.00056 -0.00024 -0.00023 0.00038 0.00011 -0.00059 -0.00097 -0.00020 -0.00061 -0.00020 -0.00021 -0.00081 -0.00082 0.00003 0.00025 0.00063 0.00085 -0.00053 -0.00098 -0.00115 -0.00160 -0.00015 0.00012 -0.00013 0.00013 0.00007 0.00042 -0.00021 0.00014 0.00023 0.00005 0.00002 -0.00017 0.00008 0.00026 -0.00032 -0.00013 2.61841 1.88372 2.65757 1.87210 2.66236 1.86502 2.68461 1.87888 2.36616 2.69663 2.69340 2.79766 2.67807 2.65531 2.65548 2.06297 2.67196 2.07070 1.89413 1.91889 1.95520 1.87377 2.06529 2.12057 2.09733 2.13885 2.06269 2.08165 2.02452 2.14191 2.11675 2.13251 2.05309 2.09760 1.99201 2.19368 2.09750 2.07268 2.10303 2.10748 2.10000 1.94291 2.24028 3.14109 -0.00057 -3.14126 0.00031 -3.13638 0.00542 -0.00017 3.14144 -3.14129 0.00037 0.00042 -3.14110 0.00002 3.14153 3.14150 -0.00018 3.14088 -0.00069 -0.00059 3.14103 -0.00038 3.14124 3.14114 -0.00042 0.00029 -3.14150 -3.14133 0.00007 -0.00037 3.14135 3.14131 -0.00015 -3.14148 -0.00002 0.00032 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000043 0.003430 0.000670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.047196e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 5 6 6 6 7 8 9 9 10 11 7 15 8 16 10 17 12 18 12 7 9 12 8 10 11 13 11 14 1.3855 0.9967 1.4062 0.9906 1.4087 0.9869 1.421 0.9942 1.252 1.4271 1.4253 1.4804 1.4172 1.4051 1.4052 1.0917 1.414 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 7 8 10 12 7 7 9 1 1 6 2 2 7 6 6 11 3 3 8 9 9 10 4 4 5 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 17 18 9 12 12 6 8 8 7 10 10 11 13 13 8 11 11 10 14 14 5 6 6 108.5381 109.9614 112.0259 107.3436 118.3317 121.5105 120.1578 122.5451 118.1765 119.2783 116.0038 122.7238 121.2724 122.1748 117.6416 120.1836 114.1538 125.6697 120.1765 118.7663 120.4862 120.7475 120.3084 111.301 128.3905 -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 = 0.0|-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 = 0.0|-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 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 D34 D35 15 15 16 16 17 17 18 18 9 9 12 12 7 7 12 12 7 7 9 9 1 1 6 6 2 2 7 7 6 6 13 13 3 3 8 1 1 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 8 8 10 10 12 12 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 6 8 7 10 8 11 5 6 1 8 1 8 11 13 11 13 4 5 4 5 2 10 2 10 3 11 3 11 10 14 10 14 9 14 9 179.9853 -0.0197 -180.0027 0.011 -179.6673 0.366 0.0015 180.0261 -179.9715 0.0337 0.0702 -179.9246 -0.0008 179.9821 179.9581 -0.0591 179.9899 0.017 0.0324 180.0595 -0.0132 179.9733 179.9819 -0.0316 0.0126 -180.0187 -179.973 -0.0043 -0.0346 179.9834 179.9829 0.001 -179.9981 -0.0163 0.037 -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|-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 0 164.07189999999997 AuxInfo=1/0/N:9,11,6,10,7,8,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s2s7;s6;s3s8;s9s10;s4s5s6;s9;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.754877 0.000000 4.781087 2.768495 0.000000 4.081018 5.925401 6.240393 0.000000 2.745548 5.221059 6.412361 2.272997 0.000000 2.393003 3.661687 4.151865 2.341388 2.392443 0.000000 1.364213 2.390120 3.664491 3.586939 2.948391 1.394897 0.000000 2.386244 1.363641 2.394997 4.713686 4.321706 2.416010 1.395026 0.000000 3.663919 4.153394 3.654729 2.729561 3.568980 1.394931 2.416126 2.789754 0.000000 3.659481 2.388111 1.362272 4.917876 5.068477 2.789643 2.416147 1.394950 2.415784 0.000000 4.154247 3.660465 2.380435 4.099102 4.766675 2.416083 2.790045 2.416150 1.394827 1.394811 0.000000 2.832379 4.871099 5.608173 1.360470 1.234084 1.456519 2.480986 3.756312 2.457997 4.246034 3.741125 0.000000 4.561125 5.239741 4.514111 2.466514 3.854377 2.173083 3.412405 3.876155 1.086823 3.388532 2.135764 2.697156 0.000000 5.240955 4.546866 2.631413 4.738502 5.684901 3.395817 3.876742 3.406024 2.146625 2.162640 1.086768 4.603451 2.440210 0.000000 0.972978 2.228518 4.683090 5.026282 3.688201 3.188864 1.909718 2.380950 4.325738 3.769921 4.553524 3.793408 5.305374 5.624005 0.000000 3.713192 0.972975 2.245590 6.610193 6.086569 4.324775 3.186786 1.908925 4.554256 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13227 0.85942 0.95217 0.88800 1.18179 0.99226 1.30060 0.36828 0.20197 0.50355 1.13218 0.85959 0.93853 0.88737 1.02432 1.14790 1.32560 0.22875 0.38913 0.52608 1.13217 0.85959 0.93866 0.88222 1.07328 1.10368 1.32174 0.30298 0.30953 0.52663 1.13227 0.85947 0.94889 0.86984 1.04782 1.18771 1.24628 0.24686 0.40141 0.48209 1.13250 0.85917 0.97500 0.85299 1.25091 1.10017 1.03735 0.37246 0.28504 0.35400 1.17416 0.81395 0.75128 0.38453 0.89705 0.92640 0.85975 -0.06629 -0.20116 0.23996 1.17430 0.81384 0.77114 0.29773 0.92655 0.82481 0.83673 0.11060 0.00236 0.18674 1.17418 0.81402 0.76225 0.25223 0.89832 0.82862 0.90145 0.03988 0.06878 0.22738 1.17434 0.81402 0.75267 0.53477 0.93215 0.93917 0.75884 0.07331 0.11675 0.21910 1.17429 0.81399 0.77116 0.25752 0.77433 0.96849 0.85076 0.00731 -0.05316 0.20495 1.17425 0.81413 0.74102 0.52908 0.92669 0.90978 0.83315 0.11941 0.09531 0.28336 1.17451 0.81387 0.80558 0.19102 0.92517 0.80568 0.76176 0.15571 0.11587 0.15376 0.51484 0.21644 0.51751 0.25864 0.48522 0.13092 0.47828 0.12255 0.48471 0.13495 0.47739 0.14064 -3.9231 -3.4171 0.4967 5.2262 -57.1852 -61.5106 -71.2122 -3.1223 3.1687 2.7629 6.1174 1.7921 -7.9096 -3.1223 3.1687 2.7629 1.2700 -4.1559 -0.3114 -28.2841 -44.1011 12.2371 2.3729 4.4943 -1.5844 2.7502 -1361.6010 -619.2582 -88.4486 -69.9498 56.8125 36.2873 9.5489 -3.7648 -2.1991 -343.9147 -301.9395 -142.3019 11.2472 1.6019 -0.8448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:9,11,6,10,7,8,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s2s7;s6;s3s8;s9s10;s4s5s6;s9;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.688222 0.000000 4.762381 2.743619 0.000000 4.347534 6.094215 6.394188 0.000000 2.818234 5.279402 6.571399 2.320069 0.000000 2.466453 3.708744 4.247919 2.395666 2.461943 0.000000 1.385473 2.394400 3.690008 3.738414 3.012976 1.427079 0.000000 2.404599 1.406200 2.361905 4.844654 4.423523 2.454181 1.417157 0.000000 3.739502 4.201597 3.758191 2.714152 3.707373 1.425251 2.449166 2.796593 0.000000 3.702922 2.467394 1.408681 5.001142 5.208526 2.844817 2.459685 1.405117 2.426187 0.000000 4.235865 3.749355 2.511325 4.117151 4.928582 2.477679 2.851563 2.443599 1.405201 1.414000 0.000000 2.947638 4.931219 5.728198 1.421040 1.252039 1.480364 2.536997 3.823013 2.518485 4.324911 3.822062 0.000000 4.618590 5.292721 4.668968 2.287586 3.945389 2.160273 3.427744 3.888128 1.091672 3.421544 2.169992 2.693668 0.000000 5.331590 4.649046 2.802975 4.729829 5.867325 3.467579 3.947321 3.440265 2.176617 2.187331 1.095772 4.694665 2.509982 0.000000 0.996736 2.117662 4.604007 5.312429 3.796695 3.273413 1.947081 2.390968 4.395301 3.793691 4.620507 3.927581 5.365061 5.695172 0.000000 3.673516 0.990616 2.248264 6.820297 6.198286 4.426599 3.233835 1.977328 4.662423 2.516524 3.921096 5.749724 5.742371 4.651042 3.091529 0.000000 5.618267 3.728495 0.986898 6.709295 7.183529 4.766581 4.445964 3.219746 3.998859 2.000272 2.613804 6.229788 4.749741 2.493971 5.538538 3.209705 0.000000 4.858792 6.869216 7.353371 0.994246 2.352973 3.241415 4.478387 5.689254 3.704552 5.952311 5.108879 1.962201 3.250059 5.717463 5.851801 7.650318 7.694671 0.000000 1.7227045 0.6707348 0.4827689 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3332 LenP2D= 11953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.61D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -645.436785681439 -645.382104415755 0.054681265683 -645.586673898223 -0.204569482468 -645.533176179077 0.053497719147 -645.666075594058 -0.132899414981 -645.689608759424 -0.023533165366 -645.690258409514 -0.000649650090 -645.690454196152 -0.000195786638 -645.690474005173 -0.000019809021 -645.690476158424 -0.000002153251 -645.690504568104 -0.000028409680 -645.690504481143 0.000000086961 -645.690504749482 -0.000000268339 -645.690504768973 -0.000000019490 -645.690504792268 -0.000000023296 -645.690504792841 -0.000000000573 -645.690504792880 -0.000000000039 -645.690504792887 -0.000000000006 -645.690504793 18 6.437937193032e+02 -2.913137649510e+03 9.249160133388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 2818572288 MDV= 2779968552 LenX= 2779968552 LenY= 2779950687 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54346139e+00 -1.34437303e+00 1.95405012e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 0.013764728 0.008449434 0.002028961 -0.001683074 0.032314990 0.002393867 -0.031113866 0.020146827 0.001713020 0.005030519 -0.032808709 0.015354825 0.021154542 0.023457599 -0.010445824 0.010337017 -0.010257376 0.002326811 -0.001342856 0.003639307 -0.003470683 -0.005339684 -0.023067715 -0.001562353 -0.010314151 -0.015155084 -0.000057949 0.027539373 -0.014585155 -0.000970424 0.010154840 -0.008895414 -0.001532259 -0.010757908 0.012585870 -0.005311300 0.006171086 0.000387620 0.001466289 -0.004311655 -0.006406143 -0.000725449 -0.012309750 0.016496016 0.001494660 -0.017773219 0.001149828 0.000273265 -0.009046407 -0.011031240 -0.000716592 0.009840465 0.003579346 -0.002258865 0.032808709 0.012841130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -645.707141980402 -645.707278376828 -0.000136396426 -645.707269133951 0.000009242878 -645.707280560056 -0.000011426105 -645.707290505989 -0.000009945933 -645.707289920323 0.000000585666 -645.707290797934 -0.000000877611 -645.707290769448 0.000000028486 -645.707290813612 -0.000000044163 -645.707290815390 -0.000000001778 -645.707290815459 -0.000000000069 -645.707290815461 -0.000000000002 -645.707290815459 0.000000000002 -645.707290815 13 6.428939730531e+02 -2.887016314904e+03 9.124836390553e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 2818572288 MDV= 2779968552 LenX= 2779968552 LenY= 2779950687 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= 8778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 V -18.827239 -18.815001 -18.799154 -18.795723 -18.751847 -10.027835 -9.994073 -9.988995 -9.981153 -9.932164 -9.925720 -9.922614 -1.011400 -1.000806 -0.993355 -0.972448 -0.919881 -0.796218 -0.711565 -0.692893 -0.622462 -0.587942 -0.565482 -0.531684 -0.504298 -0.480523 -0.454249 -0.434519 -0.409946 -0.407523 -0.385428 -0.382420 -0.376534 -0.349930 -0.343106 -0.337269 -0.322772 -0.318136 -0.315608 -0.288253 -0.261898 -0.217357 -0.216424 -0.200819 -0.079297 -0.039481 -0.011294 0.011209 0.031630 0.051374 0.080951 0.082716 0.113285 0.135487 0.140456 0.153974 0.163988 0.166435 0.199599 0.217840 0.244627 0.249637 0.260632 0.276408 0.286171 0.288102 0.320897 0.325474 0.358498 0.362445 0.369065 0.378888 0.384433 0.385742 0.399874 0.406491 0.416679 0.429085 0.446053 0.494740 0.502766 0.510832 0.516595 0.530094 0.558497 0.605952 0.614696 0.617788 0.657377 0.666002 0.666440 0.693545 0.708178 0.712764 0.751820 0.777852 0.782089 0.812968 0.821155 0.835575 0.846180 0.880033 0.887333 0.928842 0.967795 1.011289 1.047431 1.065837 1.074297 1.095421 1.121337 1.134347 1.152439 1.250726 1.418583 1.587400 1.662873 1.725153 1.738650 1.756255 22.205527 22.492332 22.547908 22.567751 22.648537 22.679179 22.759797 41.467355 41.480573 41.500755 41.521949 41.558503 29.117225 29.117376 29.116340 29.116548 29.116907 15.957191 15.955962 15.955202 15.954044 15.953924 15.954745 15.954872 2.467036 2.496066 2.588212 2.720868 2.857287 1.636973 1.812429 1.821108 1.793172 1.737243 1.764213 1.737759 1.898773 1.880847 1.654644 1.656284 1.267855 2.002150 2.120864 1.571237 1.772979 1.828721 2.272019 2.145642 2.071946 2.044810 2.344699 1.619330 2.401860 2.527573 1.761598 1.900451 2.013364 1.697257 1.697218 2.154175 1.696509 1.591145 1.883573 1.767659 2.176470 2.319582 1.890646 2.285435 1.929207 2.335253 1.749877 1.997840 1.341173 1.236591 1.466719 1.383400 1.290272 2.116672 1.367356 1.881722 2.305737 2.335826 1.438586 2.264685 1.547019 2.366309 1.946994 1.960623 1.701476 1.531570 2.275883 2.354353 2.370143 1.620229 2.473724 2.293737 2.533982 2.911450 2.603301 2.838638 2.596770 2.346294 2.682592 2.641908 2.633153 2.620516 2.497709 2.642757 2.417862 2.578522 2.637283 3.059375 3.151913 2.941460 3.053815 2.883456 3.013542 2.952188 2.719712 2.853756 2.895332 2.828455 2.972213 2.773905 3.032985 2.760860 2.862889 4.859238 4.985987 5.130764 5.126885 5.103561 57.410923 57.404439 57.405881 57.405539 57.394381 57.397438 57.382952 105.852896 105.846715 105.845326 105.845059 105.841442 6.428939730531D+02 PT645.900S 2017-04-17T02:18:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C C C H H H H H H -0.380312 -0.459456 -0.450483 -0.422658 -0.219600 0.220364 0.055196 0.032896 -0.315118 0.230355 -0.426173 0.097072 0.268719 0.223853 0.383865 0.399171 0.380341 0.381969 0.00000 -10.02784 -9.99407 -9.98900 -9.98115 -9.93216 -9.92572 -9.92261 -1.01140 -1.00081 -0.99335 -0.97245 -0.91988 -0.79622 -0.71156 -0.69289 -0.62246 -0.58794 -0.56548 -0.53168 -0.50430 -0.48052 -0.45425 -0.43452 -0.40995 -0.40752 -0.38543 -0.38242 -0.37653 -0.34993 -0.34311 -0.33727 -0.32277 -0.31814 -0.31561 -0.28825 -0.26190 -0.21736 -0.21642 -0.20082 -0.07930 -0.03948 -0.01129 0.01121 0.03163 0.05137 0.08095 0.08272 0.11328 0.13549 0.14046 0.15397 0.16399 0.16644 0.19960 0.21784 0.24463 0.24964 0.26063 0.27641 0.28617 0.28810 0.32090 0.32547 0.35850 0.36245 0.36907 0.37889 0.38443 0.38574 0.39987 0.40649 0.41668 0.42909 0.44605 0.49474 0.50277 0.51083 0.51659 0.53009 0.55850 0.60595 0.61470 0.61779 0.65738 0.66600 0.66644 0.69354 0.70818 0.71276 0.75182 0.77785 0.78209 0.81297 0.82115 0.83557 0.84618 0.88003 0.88733 0.92884 0.96780 1.01129 1.04743 1.06584 1.07430 1.09542 1.12134 1.13435 1.15244 1.25073 1.41858 1.58740 1.66287 1.72515 1.73865 1.75625 22.20553 22.49233 22.54791 22.56775 22.64854 22.67918 22.75980 41.46735 41.48057 41.50075 41.52195 41.55850 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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|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|V -18.82724 -18.81500 -18.79915 -18.79572 -18.75185 -10.02784 -9.99407 -9.98900 -9.98115 -9.93216 -9.92572 -9.92261 -1.01140 -1.00081 -0.99335 -0.97245 -0.91988 -0.79622 -0.71156 -0.69289 -0.62246 -0.58794 -0.56548 -0.53168 -0.50430 -0.48052 -0.45425 -0.43452 -0.40995 -0.40752 -0.38543 -0.38242 -0.37653 -0.34993 -0.34311 -0.33727 -0.32277 -0.31814 -0.31561 -0.28825 -0.26190 -0.21736 -0.21642 -0.20082 -0.07930 -0.03948 -0.01129 0.01121 0.03163 0.05137 0.08095 0.08272 0.11328 0.13549 0.14046 0.15397 0.16399 0.16644 0.19960 0.21784 0.24463 0.24964 0.26063 0.27641 0.28617 0.28810 0.32090 0.32547 0.35850 0.36245 0.36907 0.37889 0.38443 0.38574 0.39987 0.40649 0.41668 0.42909 0.44605 0.49474 0.50277 0.51083 0.51659 0.53009 0.55850 0.60595 0.61470 0.61779 0.65738 0.66600 0.66644 0.69354 0.70818 0.71276 0.75182 0.77785 0.78209 0.81297 0.82115 0.83557 0.84618 0.88003 0.88733 0.92884 0.96780 1.01129 1.04743 1.06584 1.07430 1.09542 1.12134 1.13435 1.15244 1.25073 1.41858 1.58740 1.66287 1.72515 1.73865 1.75625 22.20553 22.49233 22.54791 22.56775 22.64854 22.67918 22.75980 41.46735 41.48057 41.50075 41.52195 41.55850 -0.00001 -0.00002 0.58056 -0.00013 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.03724 -0.01984 0.07411 -0.09178 0.00672 0.02318 0.00792 -0.02806 -0.01796 -0.00331 -0.01032 -0.00972 0.00126 0.01860 -0.00311 0.01185 -0.00010 -0.01262 0.00658 -0.00011 0.00281 0.00018 -0.00140 -0.00678 -0.01342 -0.00019 -0.04584 0.00003 0.00001 -0.01027 0.00001 0.00001 -0.00002 0.00003 0.01860 -0.00007 -0.03160 0.01186 -0.01431 -0.04432 0.00000 0.00022 -0.00746 0.00043 -0.00314 0.02407 0.00067 -0.01515 0.01831 0.00013 -0.01826 -0.00103 0.00000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13233 0.85938 0.95395 0.89956 1.17578 0.98269 1.29160 0.36751 0.21525 0.50569 1.13224 0.85955 0.93926 0.90332 1.02365 1.11830 1.32627 0.25448 0.39311 0.53613 1.13225 0.85953 0.94107 0.89887 1.02739 1.11594 1.32306 0.29653 0.34116 0.53729 1.13237 0.85939 0.95145 0.89501 1.02650 1.13936 1.27611 0.26195 0.38838 0.53010 1.13255 0.85912 0.97860 0.85580 1.23304 1.12112 1.01553 0.36833 0.28399 0.37343 1.17425 0.81401 0.74650 0.44629 0.87851 0.90861 0.85142 -0.06592 -0.19269 0.25697 1.17439 0.81387 0.76993 0.34916 0.92154 0.80711 0.81670 0.10219 -0.01463 0.19020 1.17427 0.81404 0.76037 0.30761 0.87911 0.81760 0.89037 0.04672 0.05301 0.23412 1.17439 0.81404 0.75350 0.55798 0.92914 0.93260 0.74545 0.03468 0.11965 0.22094 1.17440 0.81401 0.77011 0.30141 0.75084 0.95571 0.84140 -0.00892 -0.02505 0.21375 1.17428 0.81419 0.74067 0.53202 0.91157 0.91055 0.82571 0.06566 0.10149 0.27941 1.17463 0.81388 0.80419 0.23675 0.90653 0.79924 0.73563 0.14362 0.09597 0.17944 0.51012 0.20591 0.51171 0.25879 0.47059 0.13869 0.46718 0.13087 0.47750 0.14297 0.47349 0.14578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C C C H H H H H H -0.383744 -0.486326 -0.473099 -0.460622 -0.221519 0.182056 0.069547 0.022778 -0.282362 0.212343 -0.355555 0.110104 0.283971 0.229503 0.390722 0.401947 0.379532 0.380726 0.00000 -1.83977839e+00 -1.35173504e+00 -7.84480565e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6762 -3.4358 -0.1994 5.8062 -56.0186 -62.9122 -70.9677 -2.8787 0.1163 0.0305 7.2809 0.3873 -7.6682 -2.8787 0.1163 0.0305 -18.7491 -2.4201 -5.2350 -36.0774 -46.0037 -3.2778 3.5260 5.0267 -2.9732 -2.3779 -1375.6682 -665.5150 -70.2133 -52.3738 -13.4858 36.5337 -5.4357 -20.7200 -9.5784 -364.7108 -311.1465 -147.0648 -4.5723 -5.6792 3.5134 0 -645.7072908 4.108E-9 7.456E-5 5.4131619,0.2879641,-5.701126,-2.1402342,0.0864922,0.0226734 C01 [X(C7H6O5)] -1.8397784 -1.351735 -0.0784481 @ 0.000097132 0.000036811 0.000013161 -0.000013922 0.000126062 0.000003835 -0.000175205 0.000057071 0.000023914 -0.000067215 0.000193984 0.000001475 -0.000013569 0.000074224 -0.000016061 -0.000020871 0.000058982 0.000020514 0.000035777 -0.000044126 0.000005252 0.000050542 -0.000142357 -0.000028514 -0.000056674 0.000003946 -0.000021627 0.000216513 -0.000059472 -0.000023938 -0.000046628 -0.000007964 0.000023701 0.000092154 -0.000292075 0.000013435 0.000003496 0.000009591 0.000011803 -0.000001112 0.000006953 0.000002811 -0.000057349 0.000035289 -0.000010608 -0.000036627 -0.000029221 0.000000776 -0.000001113 -0.000015183 -0.000013756 -0.000005328 -0.000012516 -0.000006173 164.07189999999997 AuxInfo=1/0/N:9,11,6,10,7,8,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s2s7;s6;s3s8;s9s10;s4s5s6;s9;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000011874 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.07189999999997 0 1 AuxInfo=1/0/N:9,11,6,10,7,8,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s2s7;s6;s3s8;s9s10;s4s5s6;s9;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10729.inp" -scrdir="/scratch/" chk=000011874-Freq.chk nprocshared=8 mem=31GB #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 000011874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000280 0.000073 0.008792 0.001696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.699832e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 685.9314055084 132 312 132 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:9,11,6,10,7,8,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s2s7;s6;s3s8;s9s10;s4s5s6;s9;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.688222 0.000000 4.762381 2.743618 0.000000 4.347534 6.094216 6.394188 0.000000 2.818234 5.279403 6.571399 2.320069 0.000000 2.466452 3.708744 4.247919 2.395666 2.461944 0.000000 1.385473 2.394400 3.690008 3.738414 3.012976 1.427079 0.000000 2.404599 1.406200 2.361905 4.844655 4.423523 2.454181 1.417157 0.000000 3.739501 4.201596 3.758190 2.714152 3.707373 1.425251 2.449166 2.796593 0.000000 3.702922 2.467393 1.408681 5.001142 5.208526 2.844817 2.459685 1.405117 2.426187 0.000000 4.235865 3.749355 2.511324 4.117152 4.928582 2.477679 2.851564 2.443600 1.405201 1.414000 0.000000 2.947637 4.931219 5.728197 1.421040 1.252040 1.480364 2.536996 3.823013 2.518485 4.324910 3.822062 0.000000 4.618590 5.292722 4.668968 2.287587 3.945390 2.160274 3.427745 3.888129 1.091672 3.421544 2.169992 2.693668 0.000000 5.331590 4.649045 2.802975 4.729830 5.867325 3.467580 3.947321 3.440265 2.176617 2.187331 1.095772 4.694665 2.509983 0.000000 0.996737 2.117663 4.604007 5.312429 3.796696 3.273413 1.947081 2.390968 4.395301 3.793691 4.620508 3.927581 5.365061 5.695172 0.000000 3.673516 0.990616 2.248264 6.820298 6.198286 4.426598 3.233836 1.977328 4.662423 2.516525 3.921096 5.749724 5.742372 4.651042 3.091530 0.000000 5.618267 3.728495 0.986898 6.709296 7.183529 4.766581 4.445964 3.219746 3.998859 2.000272 2.613803 6.229788 4.749741 2.493971 5.538538 3.209705 0.000000 4.858791 6.869216 7.353371 0.994246 2.352973 3.241415 4.478387 5.689254 3.704552 5.952311 5.108879 1.962202 3.250059 5.717463 5.851801 7.650318 7.694671 0.000000 C7H6O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:9,11,6,10,7,8,12,3,1,2,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s2s7;s6;s3s8;s9s10;s4s5s6;s9;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 1.7227046 0.6707348 0.4827689 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= 3570 NPrTT= 18798 LenC2= 3332 LenP2D= 11953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.61D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -645.463114899373 -645.388016934757 0.075097964616 -645.605729258093 -0.217712323336 -645.482811412060 0.122917846033 -645.687086107375 -0.204274695315 -645.705660838279 -0.018574730904 -645.707108914840 -0.001448076561 -645.707271158965 -0.000162244125 -645.707292932353 -0.000021773388 -645.707296350326 -0.000003417973 -645.707287924463 0.000008425863 -645.707287726426 0.000000198037 -645.707288079137 -0.000000352711 -645.707288076383 0.000000002754 -645.707288103723 -0.000000027340 -645.707288104262 -0.000000000539 -645.707288104308 -0.000000000046 -645.707288104327 -0.000000000019 -645.707288104 18 6.428939385423e+02 -2.887016140332e+03 9.124835081773e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780205. IVT= 72922 IEndB= 72922 NGot= 4160749568 MDV= 4122145616 LenX= 4122145616 LenY= 4122127751 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 3.49D+02 1.43D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 9.17D+01 2.33D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 6.50D-01 9.84D-02. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 6.74D-04 3.47D-03. 48 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 1.56D-07 5.69D-05. 12 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 7.33D-12 4.72D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 2.68D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.763 4.602 110.811 -0.011 -0.005 37.833 276.454 22.594 258.999 -0.016 0.010 53.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT378.600S 2017-04-17T02:18:55.000+02:00 -18.82724 -18.81500 -18.79915 -18.79573 -18.75185 -10.02784 -9.99408 -9.98900 -9.98116 -9.93217 -9.92572 -9.92262 -1.01140 -1.00081 -0.99336 -0.97245 -0.91988 -0.79622 -0.71157 -0.69289 -0.62246 -0.58794 -0.56548 -0.53168 -0.50430 -0.48052 -0.45425 -0.43452 -0.40995 -0.40752 -0.38543 -0.38242 -0.37654 -0.34993 -0.34311 -0.33727 -0.32277 -0.31814 -0.31561 -0.28826 -0.26190 -0.21736 -0.21643 -0.20082 -0.07930 -0.03948 -0.01130 0.01121 0.03163 0.05137 0.08095 0.08271 0.11328 0.13548 0.14045 0.15397 0.16399 0.16643 0.19960 0.21783 0.24461 0.24959 0.26063 0.27640 0.28616 0.28810 0.32089 0.32547 0.35849 0.36245 0.36906 0.37889 0.38443 0.38575 0.39987 0.40649 0.41667 0.42908 0.44604 0.49473 0.50277 0.51084 0.51659 0.53009 0.55850 0.60596 0.61469 0.61778 0.65737 0.66601 0.66644 0.69355 0.70818 0.71277 0.75182 0.77785 0.78208 0.81297 0.82114 0.83557 0.84617 0.88003 0.88733 0.92884 0.96779 1.01128 1.04742 1.06583 1.07430 1.09541 1.12133 1.13434 1.15241 1.25071 1.41857 1.58741 1.66287 1.72516 1.73866 1.75627 22.20552 22.49233 22.54791 22.56775 22.64853 22.67918 22.75979 41.46735 41.48057 41.50075 41.52195 41.55850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C C C H H H H H H -0.383744 -0.486314 -0.473090 -0.460628 -0.221533 0.181943 0.069552 0.022797 -0.282257 0.212298 -0.355549 0.110128 0.283951 0.229516 0.390720 0.401940 0.379538 0.380732 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O C C C C C C C 0.006976 -0.084374 -0.093552 -0.079896 -0.221533 0.181943 0.069552 0.022797 0.001694 0.212298 -0.126033 0.110128 0.00000 -1.79578774e+00 -1.41182762e+00 4.07844266e-03 1.40762958e+02 4.60172652e+00 1.10811314e+02 -1.09489253e-02 -5.33913788e-03 3.78326826e+01 -9.7468 -0.0007 -0.0004 0.0003 2.1180 10.5930 43.6774 94.5307 153.8612 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 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 43.6748 94.5300 153.8609 184.8956 266.9826 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