Gaussian 09 GINC-KIMIK2020 CBGUSER 000165762 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:8,7,3,5,6,4,2,1/CRV:1.3,2.3/rA:20OOCCCCC3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1806.inp" -scrdir="/scratch/" chk=000165762.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000165762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 4 6 5 18 4 5 9 10 11 12 13 14 7 15 16 8 17 19 20 1.4213 1.4213 1.4209 0.9724 1.5206 1.5198 1.0976 1.0975 1.0965 1.0965 1.0946 1.0946 1.4927 1.0964 1.0961 1.3375 1.0869 1.0845 1.0844 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 4 5 4 4 4 5 5 9 1 1 1 3 3 11 2 2 2 3 3 13 1 1 1 7 7 15 6 6 8 7 7 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 6 18 5 9 10 9 10 10 3 11 12 11 12 12 3 13 14 13 14 14 7 15 16 15 16 16 8 17 17 19 20 20 111.5408 107.0481 112.0023 109.9302 109.9936 110.0099 110.0843 104.563 109.8368 109.2939 109.482 109.88 109.7229 108.6037 108.8652 108.5035 108.5668 110.9255 110.9059 109.0103 108.7478 109.6723 109.6388 111.2291 108.9822 108.553 123.9604 117.3861 118.6528 120.4136 121.5841 118.0024 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 6 6 6 4 4 4 18 18 18 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 1 1 15 15 16 16 6 6 17 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 4 4 4 6 6 6 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 3 11 12 7 15 16 3 13 14 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 8 17 8 17 8 17 19 20 19 20 179.029 -60.3536 58.4872 -179.9961 -58.1641 60.9368 -179.9815 59.1976 -59.1464 179.1864 58.924 -60.4175 56.565 -63.6975 176.961 -58.0516 -178.3141 62.3444 -179.3635 -60.0416 61.2486 -56.7873 62.5346 -176.1752 57.926 177.2479 -61.4619 120.133 -60.1691 -0.7462 178.9517 -120.3895 59.3085 179.857 -0.1691 0.1626 -179.8635 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 98 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2461 LenP2D= 8708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.23D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00464 0.00497 0.00574 0.01401 0.01415 0.01795 0.02931 0.03286 0.03705 0.04860 0.05423 0.05543 0.05810 0.06155 0.06632 0.07404 0.08351 0.11169 0.11250 0.11535 0.12166 0.13514 0.13544 0.13858 0.15578 0.15902 0.16003 0.16804 0.20935 0.21785 0.21938 0.22175 0.24401 0.24711 0.30354 0.31341 0.33186 0.33957 0.34055 0.34076 0.34109 0.34161 0.34212 0.34291 0.35061 0.35371 0.35459 0.36531 0.40837 0.42286 0.46293 0.53297 0.58804 RFO step: Lambda=-4.08369692D-08. 1 2 3 0.00259782 0.00000404 0.00000000 0.00000266 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 D37 2.77240 2.78234 2.78231 1.87140 2.89597 2.89501 2.08763 2.08736 2.10809 2.10700 2.10310 2.10304 2.84762 2.10189 2.10956 2.56124 2.07614 2.07007 2.07362 1.95873 1.91014 1.95848 1.90801 1.90837 1.90615 1.90724 1.87366 1.87167 1.91814 1.92024 1.93732 1.93582 1.88103 1.85961 1.93312 1.93314 1.92425 1.92453 1.88954 1.88408 1.93242 1.90262 1.93846 1.92342 1.88285 2.17295 2.00585 2.10423 2.12073 2.12490 2.03756 -3.13489 -1.02728 1.04129 3.05027 -1.10765 0.96096 -3.14054 1.04964 -1.04719 3.13779 1.04238 -1.04829 1.02029 -1.07513 3.11739 -1.02627 -3.12169 1.07083 -3.13949 -1.04075 1.04478 -1.02093 1.07781 -3.11983 1.02393 3.12266 -1.07498 2.32197 -0.83876 0.20045 -2.96027 -1.88509 1.23737 3.10477 -0.03828 -0.01667 3.12346 0.00006 0.00007 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00008 0.00007 0.00012 0.00015 -0.00005 -0.00006 0.00005 0.00003 0.00001 0.00000 0.00000 0.00007 0.00005 -0.00005 0.00001 0.00001 0.00003 -0.00009 -0.00005 -0.00002 -0.00005 -0.00002 -0.00014 -0.00008 0.00031 0.00000 -0.00004 -0.00017 0.00010 0.00023 -0.00012 -0.00003 -0.00008 -0.00009 0.00008 0.00012 0.00000 -0.00004 0.00010 -0.00012 0.00008 0.00012 -0.00015 -0.00013 -0.00002 0.00015 0.00015 -0.00007 -0.00008 0.00096 0.00106 0.00079 0.00226 0.00239 0.00220 -0.00006 -0.00010 0.00002 0.00001 0.00000 -0.00006 0.00023 0.00022 0.00015 -0.00011 -0.00012 -0.00019 0.00030 0.00023 0.00036 0.00013 0.00007 0.00019 0.00038 0.00032 0.00044 0.00045 0.00044 0.00031 0.00029 0.00036 0.00035 -0.00007 -0.00004 -0.00005 -0.00003 0.00010 0.00010 0.00005 -0.00005 -0.00016 -0.00011 0.00002 0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00009 -0.00010 -0.00003 0.00000 0.00002 0.00005 0.00005 -0.00010 -0.00003 0.00011 0.00004 -0.00014 -0.00010 0.00011 -0.00010 0.00006 0.00007 -0.00006 -0.00006 0.00009 -0.00001 -0.00002 0.00000 -0.00005 0.00000 0.00008 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00078 0.00066 0.00089 0.00134 0.00127 0.00135 0.00001 0.00012 -0.00008 0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00010 0.00007 0.00008 0.00014 0.00011 0.00015 0.00015 0.00013 0.00016 0.00009 0.00007 0.00010 0.00023 0.00031 0.00028 0.00037 0.00021 0.00030 0.00024 0.00004 0.00015 -0.00005 0.00013 0.00007 0.00013 0.00002 -0.00004 0.00004 -0.00004 -0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00018 -0.00015 -0.00004 -0.00005 0.00001 -0.00009 -0.00003 0.00021 -0.00003 0.00007 -0.00013 -0.00003 0.00013 -0.00001 -0.00013 -0.00002 -0.00002 0.00002 0.00007 0.00009 -0.00005 0.00009 -0.00012 0.00003 0.00012 -0.00007 -0.00010 -0.00002 0.00012 0.00013 -0.00007 -0.00007 0.00174 0.00172 0.00167 0.00360 0.00366 0.00355 -0.00005 0.00002 -0.00006 0.00005 0.00001 -0.00005 0.00022 0.00018 0.00012 -0.00001 -0.00006 -0.00011 0.00044 0.00034 0.00050 0.00028 0.00019 0.00035 0.00048 0.00038 0.00054 0.00068 0.00076 0.00059 0.00066 0.00058 0.00065 0.00017 0.00000 0.00010 -0.00008 2.77253 2.78241 2.78243 1.87142 2.89592 2.89505 2.08759 2.08733 2.10811 2.10699 2.10307 2.10301 2.84760 2.10193 2.10958 2.56120 2.07613 2.07006 2.07363 1.95854 1.90999 1.95844 1.90796 1.90838 1.90607 1.90721 1.87387 1.87164 1.91821 1.92011 1.93729 1.93596 1.88102 1.85948 1.93310 1.93312 1.92427 1.92459 1.88963 1.88403 1.93250 1.90250 1.93849 1.92354 1.88277 2.17285 2.00583 2.10435 2.12086 2.12483 2.03749 -3.13315 -1.02556 1.04297 3.05387 -1.10399 0.96451 -3.14059 1.04966 -1.04725 3.13784 1.04238 -1.04834 1.02051 -1.07495 3.11752 -1.02628 -3.12174 1.07072 -3.13906 -1.04041 1.04529 -1.02064 1.07800 -3.11948 1.02440 3.12304 -1.07444 2.32265 -0.83800 0.20104 -2.95961 -1.88451 1.23802 3.10495 -0.03828 -0.01658 3.12339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.008285 0.002598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.262881e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 4 6 5 18 4 5 9 10 11 12 13 14 7 15 16 8 17 19 20 1.4671 1.4723 1.4723 0.9903 1.5325 1.532 1.1047 1.1046 1.1156 1.115 1.1129 1.1129 1.5069 1.1123 1.1163 1.3553 1.0986 1.0954 1.0973 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 4 5 4 4 4 5 5 9 1 1 1 3 3 11 2 2 2 3 3 13 1 1 1 7 7 15 6 6 8 7 7 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 6 18 5 9 10 9 10 10 3 11 12 11 12 12 3 13 14 13 14 14 7 15 16 15 16 16 8 17 17 19 20 20 112.2267 109.4429 112.2129 109.3208 109.3414 109.2146 109.2766 107.3526 107.2389 109.9013 110.0215 111.0005 110.9145 107.7753 106.548 110.7598 110.7607 110.2515 110.2674 108.2628 107.9497 110.7194 109.0118 111.0654 110.2036 107.8792 124.5009 114.9265 120.5635 121.5088 121.7477 116.7434 -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 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 6 6 6 4 4 4 18 18 18 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 1 1 15 15 16 16 6 6 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 4 4 4 6 6 6 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 3 11 12 7 15 16 3 13 14 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 8 17 8 17 8 17 19 20 19 -179.6161 -58.8591 59.6617 174.7678 -63.4639 55.059 -179.9396 60.1398 -59.9993 179.7824 59.7238 -60.0626 58.4584 -61.6002 178.6135 -58.801 -178.8596 61.3541 -179.8796 -59.6309 59.8618 -58.4947 61.754 -178.7534 58.6666 178.9153 -61.5921 133.039 -48.0571 11.485 -169.6112 -108.0078 70.896 177.8903 -2.1933 -0.9552 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 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0.08858 -0.89887 0.27607 -0.13466 -0.52055 0.08898 0.03081 -0.23399 -0.46001 -1.21299 0.25208 0.10198 -0.12759 -0.03809 -0.37186 0.05429 0.24314 -0.60284 0.46578 -0.98603 -0.79656 -0.35878 -0.64199 0.31425 -0.46580 0.51454 -0.53828 -0.38794 0.32499 0.20165 -0.44438 -0.45147 -0.82580 3.17866 -0.24609 -0.33223 0.15023 0.05524 -0.10187 -0.19415 0.72346 -0.29137 0.19671 0.38400 0.41065 -0.21672 -0.33056 0.08179 0.02656 -1.35254 -0.40381 -0.80435 0.59847 -1.33620 -1.15791 -1.32570 0.02941 -1.73625 2.10207 0.04791 0.14046 -0.08165 0.00434 0.05070 0.07311 0.02533 0.05307 -0.00363 0.00767 0.00002 0.00000 -0.00002 -0.00021 -0.00001 -0.00017 -0.00034 -0.00003 0.00156 -0.00019 0.04058 0.04950 -0.06344 0.05095 -0.01818 -0.14037 -0.02714 -0.00495 -0.02141 -0.04130 0.14156 0.07020 0.07358 0.05192 0.13089 -0.14012 0.01140 0.00943 0.02200 0.00033 0.00239 0.00987 0.00194 0.00285 0.02157 0.00598 -0.02901 -0.01287 -0.07877 -0.03008 0.02124 -0.02360 0.01566 0.05854 -0.00897 -0.02231 -0.02647 0.02109 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0.47680 0.53837 -0.37724 -0.26714 0.40810 0.43508 0.87438 -2.89764 -0.12793 0.32611 -0.11360 -0.10850 -0.08886 -0.02289 0.48494 -0.47411 -0.63664 0.38553 0.39919 0.04557 0.06749 0.45525 -0.04810 -0.42079 -0.69754 -0.94763 -0.04040 0.40522 1.67646 1.63444 -1.45417 1.11780 -2.44054 0.00719 0.14913 -0.02711 0.00311 -0.03336 -0.04900 -0.00058 0.07201 -0.00082 -0.00007 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13230 0.85943 0.94078 0.89987 0.95156 1.15379 1.34468 0.12304 0.37772 0.45751 1.13230 0.85952 0.94417 0.90184 0.97104 1.14418 1.34840 0.18541 0.42050 0.52124 1.17422 0.81420 0.72790 0.59756 0.85379 0.89533 0.94637 0.04603 0.13179 0.21736 1.17433 0.81421 0.74617 0.58020 0.78747 0.88135 0.95197 0.01044 0.12629 0.16761 1.17434 0.81429 0.74600 0.58647 0.80717 0.85431 0.95562 0.06621 0.12418 0.20421 1.17432 0.81416 0.74987 0.61014 0.79570 0.87736 0.96323 0.03248 0.11565 0.18526 1.17445 0.81410 0.76631 0.42544 0.87527 0.79093 0.92636 0.04141 0.14810 0.09723 1.17445 0.81426 0.76007 0.55565 0.90291 0.80423 0.91611 0.18369 0.27402 0.18582 0.51268 0.25568 0.51285 0.25396 0.52271 0.29754 0.52280 0.30097 0.52427 0.29051 0.52422 0.29059 0.52117 0.28653 0.52044 0.29139 0.51907 0.24633 0.50051 0.15686 0.51790 0.25929 0.51834 0.25776 -0.3528 -3.3038 0.8227 3.4230 -42.1675 -51.5676 -48.1449 8.0974 -2.2483 -0.5577 5.1259 -4.2743 -0.8516 8.0974 -2.2483 -0.5577 -34.8969 3.9955 -2.0432 3.1854 -21.7587 11.6406 4.6570 0.8459 -2.6480 -3.0619 -1938.2320 -151.1348 -101.0760 182.5182 -46.7601 -10.3649 4.1645 -2.2847 -1.3718 -436.8664 -391.8557 -40.9117 -9.8655 -3.4720 -2.8279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,3,5,6,4,2,1/CRV:1.3,2.3/rA:20OOCCCCC3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.821159 0.000000 2.415253 2.408228 0.000000 1.467093 3.796546 1.532480 0.000000 3.799162 1.472333 1.531974 2.543726 0.000000 1.472350 6.153358 3.759118 2.440158 4.979273 0.000000 2.409579 7.213375 4.816348 3.739734 6.196649 1.506898 0.000000 3.576165 8.355988 5.965757 4.855739 7.327715 2.534045 1.355347 0.000000 2.638876 2.626804 1.104725 2.165450 2.163638 4.022131 4.864580 6.113504 0.000000 2.641959 2.629129 1.104584 2.165611 2.164332 4.028485 4.918765 5.932581 1.780004 0.000000 2.123920 4.144396 2.195059 1.115553 2.813188 2.693951 4.038615 5.217681 2.533461 3.102038 0.000000 2.125001 4.145631 2.193531 1.114978 2.814302 2.701937 4.102157 4.999600 3.100670 2.530492 1.801963 0.000000 4.129383 2.137271 2.183077 2.799635 1.112912 5.150728 6.425423 7.619092 2.519798 3.092099 2.608179 3.172151 0.000000 4.133097 2.137260 2.183258 2.801709 1.112882 5.158048 6.469121 7.474927 3.091751 2.519810 3.172184 2.611955 1.803701 0.000000 2.136291 6.441128 4.128541 2.743108 5.196465 1.112273 2.170892 2.684211 4.639938 4.274962 3.114353 2.530081 5.444030 5.134852 0.000000 2.117754 6.356787 4.057617 2.652018 5.096822 1.116333 2.163067 3.185116 4.229227 4.585308 2.418453 3.003888 5.023492 5.333102 1.801600 0.000000 2.638804 7.187397 4.868790 4.020083 6.306913 2.207542 1.098647 2.135025 4.667538 5.014200 4.248257 4.628200 6.495807 6.754219 3.117662 2.637265 0.000000 5.691359 0.990300 3.283487 4.547901 2.029565 6.962330 8.096272 9.234327 3.542346 3.543919 4.779283 4.780860 2.410743 2.409883 7.190210 7.094952 8.103623 0.000000 4.448617 9.183865 6.816925 5.809293 8.236836 3.531088 2.142154 1.095432 6.854686 6.736936 6.166505 6.031249 8.539568 8.446109 3.775746 4.114601 2.486586 10.093878 0.000000 3.959005 8.622810 6.259757 5.050792 7.515661 2.803622 2.146198 1.097312 6.584415 6.188352 5.445025 4.950833 7.833551 7.501602 2.496756 3.459049 3.120552 9.452598 1.867052 0.000000 10.7147721 0.5450023 0.5327874 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= 101 101 102 102 102 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2452 LenP2D= 8649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.48D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 101 101 101 101 102 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.533983467137 -385.582719431093 -0.048735963955 -385.707509344344 -0.124789913251 -385.714469018464 -0.006959674120 -385.716516867398 -0.002047848934 -385.716623524496 -0.000106657097 -385.716630987637 -0.000007463142 -385.716632448350 -0.000001460712 -385.716667802195 -0.000035353845 -385.716667856303 -0.000000054108 -385.716667859918 -0.000000003615 -385.716667869120 -0.000000009202 -385.716667870339 -0.000000001219 -385.716667870376 -0.000000000037 -385.716667870376 0.000000000000 -385.716667870 15 3.844257117257e+02 -1.630083432752e+03 4.956626597839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15901793. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38807651e-01 -1.29983285e+00 3.23670135e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004835659 0.029544187 -0.008670271 -0.012428991 0.028064662 -0.006799594 0.001167188 0.006171585 -0.001792046 -0.016097791 -0.001330775 0.000590827 0.013252019 -0.006892911 0.001009539 0.015742513 -0.002317332 -0.001085114 -0.004193758 -0.000950892 -0.004720441 0.009651667 0.002189328 0.005761728 -0.000917391 -0.001366027 -0.006673217 0.000010181 0.002158293 0.006401708 -0.002449349 -0.011880363 -0.005812996 -0.000636829 -0.006961788 0.011202819 0.005331608 -0.012529371 -0.006091414 0.006186922 -0.007894130 0.010942803 0.003749370 -0.005398242 0.009743784 -0.001041354 -0.012482422 -0.006470895 -0.003613871 0.002344666 -0.007768816 -0.017211081 -0.002181017 0.001656517 0.007332983 0.003540730 0.000277376 0.001001621 -0.001828181 0.008297703 0.029544187 0.008816924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -385.725734596788 -385.725751965904 -0.000017369116 -385.725751676939 0.000000288964 -385.725752098851 -0.000000421912 -385.725752104835 -0.000000005983 -385.725752109351 -0.000000004516 -385.725752109506 -0.000000000156 -385.725752109505 0.000000000001 -385.725752110 8 3.838043234335e+02 -1.616566707759e+03 4.893659452810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15900083. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 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 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 -18.757761 -18.757037 -9.945936 -9.944892 -9.942296 -9.907057 -9.896630 -9.889181 -0.927338 -0.921942 -0.720891 -0.695912 -0.623829 -0.578188 -0.528806 -0.500981 -0.454666 -0.438527 -0.433623 -0.415526 -0.395889 -0.375893 -0.354342 -0.339176 -0.330340 -0.303667 -0.295695 -0.275384 -0.264443 -0.232907 -0.216694 -0.200808 -0.031354 0.036421 0.062724 0.081908 0.103603 0.114180 0.126133 0.133058 0.142849 0.151672 0.155288 0.166022 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-0.83967 -0.07192 -0.17895 0.41726 -0.24408 -0.06835 -0.56882 0.03842 -0.53557 -0.54321 -0.42322 0.13676 -0.71050 2.05286 1.08089 -1.69142 0.92488 -2.12145 0.05489 0.23185 -0.03666 0.00409 -0.03100 -0.04233 0.00054 0.07616 -0.00051 0.00977 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13242 0.85933 0.94657 0.92254 0.93049 1.12625 1.34487 0.15314 0.38298 0.47171 1.13238 0.85947 0.94666 0.91844 0.96295 1.12093 1.34576 0.20243 0.42874 0.53079 1.17426 0.81422 0.72814 0.60386 0.84444 0.88873 0.94454 0.03960 0.12682 0.22598 1.17442 0.81422 0.74380 0.60609 0.77138 0.86517 0.94238 0.01958 0.12615 0.17460 1.17443 0.81430 0.74282 0.61006 0.79569 0.83473 0.94282 0.07617 0.12016 0.20355 1.17441 0.81419 0.74767 0.63111 0.77154 0.87089 0.95059 0.03912 0.11895 0.18694 1.17450 0.81415 0.76664 0.44009 0.88201 0.79960 0.88940 0.01928 0.14403 0.12556 1.17447 0.81431 0.75722 0.57244 0.90812 0.81325 0.88467 0.15930 0.27592 0.20224 0.50965 0.25919 0.50958 0.25666 0.51435 0.30682 0.51468 0.30883 0.51547 0.30118 0.51543 0.30118 0.51356 0.28962 0.51114 0.29991 0.51268 0.25261 0.49068 0.16800 0.51276 0.26731 0.51270 0.27146 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C H H H H H H H H H H H H -0.270301 -0.448557 -0.390589 -0.237801 -0.314726 -0.305424 -0.055246 -0.561926 0.231165 0.233766 0.178826 0.176494 0.183348 0.183399 0.196822 0.188955 0.234707 0.341317 0.219932 0.215839 0.00000 -1.67242485e-01 -1.32886141e+00 2.82743940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4251 -3.3776 0.7187 3.4793 -40.8434 -51.5205 -48.7484 7.3428 -1.5607 -1.0236 6.1940 -4.4831 -1.7110 7.3428 -1.5607 -1.0236 -40.6686 2.3031 -2.9950 4.3844 -20.4465 11.0377 3.7447 0.3424 -3.1515 -5.6515 -1956.8829 -157.3976 -96.3769 151.5749 -27.0325 -11.5606 8.7287 -10.3694 2.5841 -457.4781 -417.3168 -40.2276 -12.0833 -8.1976 -4.0289 0 -385.7257521 5.949E-9 2.569E-5 4.6051036,-3.3330448,-1.2720588,5.4592261,-1.1603533,-0.7610446 C01 [X(C6H12O2)] -0.1672425 -1.3288614 0.2827439 @ -0.000007008 0.000087289 -0.000035538 -0.000033134 0.000037402 -0.000008845 0.000008107 0.000000564 -0.000004395 -0.000065147 -0.000059713 0.000033430 0.000034089 -0.000062598 0.000017274 0.000081479 -0.000063492 0.000016896 -0.000006350 -0.000002327 0.000001750 -0.000003425 -0.000005386 -0.000014793 -0.000000448 -0.000004692 0.000004248 -0.000000418 -0.000005220 -0.000001142 -0.000000137 0.000011418 0.000006900 0.000004581 0.000018715 -0.000010770 -0.000000834 0.000017913 0.000005209 -0.000002872 0.000016767 -0.000011172 -0.000009095 -0.000000155 -0.000010031 -0.000006710 0.000020467 -0.000001907 0.000000281 -0.000005699 0.000005197 0.000011324 -0.000000866 0.000001729 -0.000002596 -0.000001002 0.000008174 -0.000001686 0.000000614 -0.000002215 104.063 AuxInfo=1/0/N:8,7,3,5,6,4,2,1/CRV:1.3,2.3/rA:20OOCCCCC3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000165762 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,7,3,5,6,4,2,1/CRV:1.3,2.3/rA:20OOCCCCC3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2332.inp" -scrdir="/scratch/" chk=000165762-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 000165762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000125 0.000046 0.017946 0.006443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.354316e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 357.6706788974 104 240 104 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,3,5,6,4,2,1/CRV:1.3,2.3/rA:20OOCCCCC3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.821159 0.000000 2.415253 2.408228 0.000000 1.467093 3.796546 1.532481 0.000000 3.799162 1.472333 1.531973 2.543727 0.000000 1.472350 6.153358 3.759118 2.440157 4.979273 0.000000 2.409580 7.213375 4.816348 3.739733 6.196649 1.506898 0.000000 3.576166 8.355988 5.965757 4.855739 7.327715 2.534045 1.355347 0.000000 2.638876 2.626804 1.104725 2.165450 2.163638 4.022130 4.864580 6.113503 0.000000 2.641959 2.629129 1.104584 2.165612 2.164332 4.028485 4.918765 5.932582 1.780004 0.000000 2.123921 4.144396 2.195060 1.115553 2.813189 2.693951 4.038615 5.217681 2.533461 3.102039 0.000000 2.125001 4.145631 2.193531 1.114978 2.814302 2.701937 4.102157 4.999600 3.100670 2.530492 1.801964 0.000000 4.129382 2.137271 2.183077 2.799635 1.112912 5.150727 6.425422 7.619091 2.519798 3.092099 2.608179 3.172151 0.000000 4.133098 2.137260 2.183258 2.801710 1.112882 5.158049 6.469121 7.474927 3.091752 2.519811 3.172185 2.611955 1.803701 0.000000 2.136292 6.441128 4.128541 2.743108 5.196465 1.112274 2.170892 2.684211 4.639938 4.274963 3.114353 2.530081 5.444029 5.134852 0.000000 2.117754 6.356787 4.057617 2.652017 5.096822 1.116332 2.163067 3.185116 4.229226 4.585308 2.418452 3.003888 5.023491 5.333102 1.801600 0.000000 2.638804 7.187397 4.868790 4.020083 6.306913 2.207542 1.098647 2.135026 4.667538 5.014199 4.248257 4.628199 6.495806 6.754219 3.117662 2.637265 0.000000 5.691359 0.990299 3.283486 4.547901 2.029564 6.962330 8.096272 9.234327 3.542346 3.543919 4.779283 4.780860 2.410743 2.409883 7.190209 7.094952 8.103622 0.000000 4.448617 9.183866 6.816926 5.809293 8.236836 3.531088 2.142155 1.095433 6.854686 6.736937 6.166505 6.031250 8.539568 8.446109 3.775747 4.114602 2.486586 10.093878 0.000000 3.959006 8.622810 6.259757 5.050792 7.515661 2.803622 2.146198 1.097311 6.584415 6.188352 5.445025 4.950833 7.833550 7.501602 2.496756 3.459050 3.120552 9.452597 1.867052 0.000000 C6H12O2 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 0 104.063 AuxInfo=1/0/N:8,7,3,5,6,4,2,1/CRV:1.3,2.3/rA:20OOCCCCC3C3HHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s2;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 10.7147715 0.5450023 0.5327874 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= 2628 NPrTT= 13084 LenC2= 2452 LenP2D= 8649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.48D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.555021848965 -385.595155473298 -0.040133624332 -385.714586746079 -0.119431272781 -385.723062483959 -0.008475737881 -385.725627582682 -0.002565098722 -385.725748821169 -0.000121238488 -385.725754703438 -0.000005882269 -385.725756427789 -0.000001724351 -385.725759320467 -0.000002892678 -385.725759361368 -0.000000040901 -385.725759357228 0.000000004141 -385.725759373913 -0.000000016685 -385.725759375232 -0.000000001320 -385.725759375265 -0.000000000033 -385.725759375265 0.000000000000 -385.725759375 15 3.838042622178e+02 -1.616566621332e+03 4.893659208419e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15900259. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15894623. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.66D-15 1.59D-09 XBig12= 1.04D+02 6.64D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.66D-15 1.59D-09 XBig12= 2.13D+01 1.76D+00. 60 vectors produced by pass 2 Test12= 3.66D-15 1.59D-09 XBig12= 9.66D-02 5.41D-02. 60 vectors produced by pass 3 Test12= 3.66D-15 1.59D-09 XBig12= 1.69D-05 9.18D-04. 23 vectors produced by pass 4 Test12= 3.66D-15 1.59D-09 XBig12= 8.14D-10 3.04D-06. 3 vectors produced by pass 5 Test12= 3.66D-15 1.59D-09 XBig12= 2.42D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 266 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.533 -3.385 59.395 -7.766 -2.802 56.424 142.493 -2.568 95.502 -20.249 -5.641 93.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT356.600S 2017-09-10T20:11:39.000+02:00 -18.75776 -18.75704 -9.94593 -9.94489 -9.94230 -9.90706 -9.89663 -9.88918 -0.92734 -0.92194 -0.72089 -0.69591 -0.62383 -0.57819 -0.52881 -0.50098 -0.45467 -0.43853 -0.43362 -0.41553 -0.39589 -0.37589 -0.35434 -0.33918 -0.33034 -0.30367 -0.29569 -0.27538 -0.26444 -0.23291 -0.21669 -0.20081 -0.03136 0.03642 0.06272 0.08191 0.10360 0.11418 0.12613 0.13306 0.14285 0.15167 0.15529 0.16602 0.17497 0.18336 0.19620 0.19985 0.21661 0.23471 0.23993 0.26119 0.26979 0.29403 0.29792 0.30128 0.30372 0.32920 0.34050 0.34818 0.36123 0.36554 0.38542 0.40918 0.42797 0.45836 0.47547 0.49285 0.55886 0.57170 0.62902 0.67435 0.76959 0.78867 0.83554 0.84112 0.88092 0.89674 0.90268 0.91850 0.97115 0.97390 0.99496 0.99883 1.04027 1.06035 1.12523 1.13811 1.14705 1.17617 1.19945 1.21853 1.29329 1.35290 1.64859 1.75251 22.38778 22.47602 22.55052 22.58495 22.64548 22.68245 41.48177 41.53758 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 O O C C C C C C H H H H H H H H H H H H -0.270312 -0.448564 -0.390625 -0.237838 -0.314671 -0.305455 -0.055201 -0.561968 0.231177 0.233779 0.178837 0.176509 0.183343 0.183383 0.196846 0.188968 0.234691 0.341317 0.219938 0.215847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.270312 -0.107247 0.074331 0.117507 0.052055 0.080359 0.179489 -0.126183 0.00000 -1.71854662e-01 1.35537644e+00 8.39896299e-02 1.05532853e+02 -3.38497957e+00 5.93952433e+01 -7.76557604e+00 -2.80155589e+00 5.64244763e+01 -7.6982 0.0009 0.0010 0.0010 1.9847 14.6783 42.3485 52.0960 80.7282 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 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 42.2868 52.0654 80.6926 98.9033 119.3969 136.7977 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