Gaussian 09 GINC-KIMIK2062 CBGUSER 000104160 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.08259999999996 0 1 AuxInfo=1/0/N:13,11,10,7,6,8,9,12,4,5,2,1,3/CRV:8.3,10.1/rA:29OOOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1;s3s8;s2;s4s10;s3s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19858.inp" -scrdir="/scratch/" chk=000104160.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104160 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 6 8 7 10 9 12 11 26 12 7 14 15 16 17 9 18 19 20 21 11 22 23 24 25 13 27 28 29 1.4207 1.4226 1.4225 1.4207 1.4311 1.3635 1.4224 0.9725 1.2236 1.5164 1.0968 1.0969 1.0968 1.0968 1.5166 1.0955 1.0962 1.0955 1.0962 1.5165 1.0955 1.0962 1.0934 1.0945 1.4987 1.0929 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 7 9 11 1 1 1 7 7 14 2 2 2 6 6 16 1 1 1 9 9 18 3 3 3 8 8 20 2 2 2 11 11 22 4 4 4 10 10 24 3 3 5 12 12 12 27 27 28 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 8 10 12 26 7 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 5 13 13 27 28 29 28 29 29 111.4936 111.4977 115.4472 107.4598 109.0434 110.1483 110.2775 109.8976 109.8172 107.6448 109.0448 110.1116 110.2426 109.9205 109.839 107.6708 109.0371 109.8917 108.8535 109.8867 109.7476 109.4064 109.0474 109.6255 108.5908 109.9605 109.7971 109.7952 109.0482 109.9449 108.8948 109.822 109.7391 109.3749 109.0438 108.5153 107.829 111.0309 111.2683 109.0596 126.4089 109.5322 124.0589 109.8354 109.832 109.3624 110.6478 108.5581 108.5712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 8 8 8 6 6 6 10 10 10 7 7 7 12 12 12 9 9 26 26 26 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 19 2 2 2 22 22 22 23 23 23 3 3 3 5 5 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 8 8 8 7 7 7 10 10 10 9 9 9 12 12 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 14 15 9 18 19 6 16 17 11 22 23 8 20 21 5 13 10 24 25 2 16 17 2 16 17 2 16 17 3 20 21 3 20 21 3 20 21 4 24 25 4 24 25 4 24 25 27 28 29 27 28 29 179.0323 -60.2932 58.3768 179.9994 -59.5016 60.2958 179.0402 -60.279 58.3786 -179.9986 -59.5395 60.2769 -179.9973 -59.5643 60.3881 0.0081 179.9852 58.0981 179.1606 -62.8402 179.1217 58.3238 -59.9696 58.2937 -62.5042 179.2024 -59.941 179.2611 60.9677 -60.8848 178.8882 57.9795 178.6131 58.3862 -62.5225 58.2637 -61.9633 177.128 -60.8794 179.6065 57.9326 178.5859 59.0719 -62.602 58.3212 -61.1928 177.1332 60.822 -61.0884 179.8599 -119.2002 118.8894 -0.1624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5179 LenP2D= 16796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.78D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00110 0.00163 0.00307 0.00377 0.00840 0.00921 0.01267 0.01367 0.01392 0.02248 0.04048 0.04742 0.05057 0.05136 0.05207 0.05452 0.05545 0.05599 0.05639 0.05826 0.05948 0.05985 0.06019 0.06129 0.06357 0.10753 0.10842 0.10965 0.11072 0.11195 0.11676 0.12572 0.13097 0.13324 0.13511 0.13633 0.13651 0.15677 0.15984 0.16728 0.17252 0.20733 0.21395 0.21856 0.22040 0.22131 0.22271 0.22961 0.23752 0.24500 0.25382 0.28863 0.30062 0.30535 0.31153 0.31967 0.33032 0.33520 0.33831 0.34020 0.34034 0.34040 0.34050 0.34105 0.34170 0.34193 0.34258 0.34407 0.34553 0.34643 0.34830 0.36968 0.38909 0.41693 0.42152 0.42579 0.44214 0.50511 0.53027 0.82770 RFO step: Lambda=-1.57824699D-09. 1 2 3 0.00165878 0.00000451 0.00000000 0.00000437 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.76951 2.76678 2.77195 2.78424 2.81427 2.64569 2.76881 1.87643 2.36630 2.88703 2.09970 2.10033 2.09783 2.09780 2.86782 2.10427 2.10016 2.08889 2.08610 2.88930 2.10101 2.09972 2.08407 2.09833 2.85890 2.08904 2.08029 2.07968 1.96130 1.97081 2.01806 1.85577 1.85262 1.93351 1.93760 1.92436 1.92229 1.89363 1.85919 1.93341 1.93108 1.92400 1.92135 1.89497 1.88888 1.91995 1.93334 1.90635 1.92361 1.89170 1.87787 1.89554 1.90838 1.94395 1.94000 1.89737 1.84272 1.92741 1.91534 1.94453 1.92767 1.90554 1.93558 1.85156 1.93685 1.92799 1.90855 1.90260 2.14326 1.93214 2.20758 1.90611 1.93934 1.91379 1.88365 1.88888 1.93100 3.13916 -1.05491 1.05028 3.06794 -1.13372 0.95733 3.13236 -1.05822 1.04425 3.01725 -1.16188 0.93966 3.06966 -1.10720 0.96073 0.03082 -3.09063 0.85898 2.95298 -1.26602 -3.13881 1.04569 -1.04439 1.04929 -1.04939 -3.13948 -1.03996 -3.13865 1.05445 -1.34668 2.86094 0.74226 2.84642 0.77085 -1.34783 0.76996 -1.30561 2.85889 -1.06367 -3.11146 1.07781 3.12669 1.07890 -1.01502 1.00572 -1.04207 -3.13599 1.53422 -0.54175 -2.68193 -1.58630 2.62091 0.48073 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 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 -0.00002 0.00003 0.00000 0.00002 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00008 -0.00007 -0.00001 0.00004 -0.00002 0.00014 -0.00012 -0.00002 0.00007 0.00008 0.00008 -0.00008 -0.00008 -0.00009 0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 0.00022 0.00024 0.00023 0.00000 0.00003 0.00007 0.00008 0.00008 0.00013 0.00012 0.00014 0.00012 0.00011 0.00013 0.00014 0.00013 0.00015 0.00007 0.00005 0.00005 0.00008 0.00006 0.00006 0.00006 0.00004 0.00005 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00002 -0.00004 -0.00003 0.00239 0.00220 0.00222 0.00243 0.00224 0.00226 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00003 -0.00003 0.00005 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00004 -0.00002 0.00004 0.00000 0.00004 -0.00011 0.00005 0.00002 0.00001 0.00001 -0.00017 -0.00016 -0.00016 0.00011 0.00010 0.00010 0.00000 -0.00007 -0.00007 0.00018 0.00020 0.00017 0.00004 -0.00004 -0.00008 -0.00011 -0.00010 0.00005 0.00007 0.00005 0.00007 0.00009 0.00007 0.00006 0.00007 0.00005 0.00011 0.00008 0.00008 0.00010 0.00007 0.00006 0.00009 0.00006 0.00006 -0.00005 -0.00004 -0.00003 0.00001 0.00003 0.00004 -0.00001 0.00001 0.00002 0.00286 0.00279 0.00270 0.00277 0.00270 0.00261 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00004 0.00003 -0.00003 0.00002 -0.00002 0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00009 -0.00011 -0.00004 0.00008 -0.00003 0.00018 -0.00024 0.00003 0.00009 0.00009 0.00009 -0.00025 -0.00024 -0.00025 0.00014 0.00014 0.00015 -0.00001 -0.00007 -0.00007 0.00040 0.00044 0.00040 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00018 0.00019 0.00018 0.00019 0.00020 0.00019 0.00020 0.00021 0.00020 0.00018 0.00013 0.00013 0.00018 0.00013 0.00013 0.00015 0.00010 0.00011 -0.00008 -0.00008 -0.00006 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 0.00524 0.00499 0.00492 0.00519 0.00494 0.00487 2.76950 2.76681 2.77193 2.78422 2.81431 2.64565 2.76882 1.87642 2.36632 2.88704 2.09969 2.10032 2.09782 2.09779 2.86778 2.10426 2.10015 2.08889 2.08610 2.88930 2.10100 2.09972 2.08407 2.09833 2.85885 2.08907 2.08025 2.07971 1.96127 1.97083 2.01804 1.85583 1.85263 1.93350 1.93761 1.92435 1.92228 1.89363 1.85918 1.93341 1.93109 1.92400 1.92135 1.89497 1.88889 1.91994 1.93331 1.90635 1.92362 1.89170 1.87788 1.89557 1.90832 1.94397 1.94002 1.89734 1.84271 1.92739 1.91537 1.94450 1.92771 1.90554 1.93556 1.85158 1.93687 1.92798 1.90855 1.90259 2.14328 1.93224 2.20748 1.90607 1.93942 1.91376 1.88383 1.88864 1.93103 3.13925 -1.05482 1.05037 3.06768 -1.13396 0.95708 3.13250 -1.05808 1.04440 3.01724 -1.16195 0.93959 3.07006 -1.10676 0.96113 0.03085 -3.09064 0.85897 2.95295 -1.26603 -3.13862 1.04588 -1.04421 1.04948 -1.04919 -3.13929 -1.03976 -3.13844 1.05465 -1.34650 2.86107 0.74239 2.84659 0.77098 -1.34770 0.77011 -1.30551 2.85900 -1.06374 -3.11154 1.07775 3.12666 1.07887 -1.01503 1.00569 -1.04210 -3.13600 1.53947 -0.53675 -2.67701 -1.58111 2.62585 0.48559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.009358 0.001659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165580e-08 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 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 6 8 7 10 9 12 11 26 12 7 14 15 16 17 9 18 19 20 21 11 22 23 24 25 13 27 28 29 1.4656 1.4641 1.4669 1.4734 1.4892 1.4 1.4652 0.993 1.2522 1.5278 1.1111 1.1114 1.1101 1.1101 1.5176 1.1135 1.1114 1.1054 1.1039 1.529 1.1118 1.1111 1.1028 1.1104 1.5129 1.1055 1.1008 1.1005 -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 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 7 9 11 1 1 1 7 7 14 2 2 2 6 6 16 1 1 1 9 9 18 3 3 3 8 8 20 2 2 2 11 11 22 4 4 4 10 10 24 3 3 5 12 12 12 27 27 28 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 8 10 12 26 7 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 5 13 13 27 28 29 28 29 29 112.3742 112.9189 115.6262 106.3277 106.1472 110.7821 111.016 110.2576 110.1393 108.4968 106.5235 110.7764 110.6429 110.2368 110.0852 108.5736 108.2246 110.0049 110.7723 109.2256 110.2148 108.3862 107.5942 108.6063 109.3419 111.3803 111.1536 108.7112 105.5802 110.4327 109.7408 111.4133 110.4474 109.1795 110.9007 106.0868 110.9731 110.4659 109.352 109.0107 122.7998 110.7037 126.4852 109.2119 111.1161 109.6519 107.925 108.2249 110.6383 -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|-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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 8 8 8 6 6 6 10 10 10 7 7 7 12 12 12 9 9 26 26 26 1 1 1 14 14 14 15 15 15 1 1 1 18 18 18 19 19 19 2 2 2 22 22 22 23 23 23 3 3 3 5 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 6 6 6 8 8 8 7 7 7 10 10 10 9 9 9 12 12 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 7 14 15 9 18 19 6 16 17 11 22 23 8 20 21 5 13 10 24 25 2 16 17 2 16 17 2 16 17 3 20 21 3 20 21 3 20 21 4 24 25 4 24 25 4 24 25 27 28 29 27 28 179.8606 -60.4416 60.1764 175.7799 -64.9576 54.851 179.471 -60.6317 59.8312 172.8757 -66.5706 53.8384 175.8788 -63.4377 55.046 1.7656 -177.08 49.2158 169.1932 -72.5373 -179.8404 59.9138 -59.8393 60.12 -60.1258 -179.8789 -59.5854 -179.8312 60.4157 -77.159 163.9198 42.5282 163.0877 44.1665 -77.225 44.1152 -74.806 163.8024 -60.9435 -178.2733 61.754 179.146 61.8162 -58.1565 57.6236 -59.7062 -179.6789 87.9046 -31.0397 -153.6633 -90.8885 150.1672 -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|-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 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:13,11,10,7,6,8,9,12,4,5,2,1,3/CRV:8.3,10.1/rA:29OOOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1;s3s8;s2;s4s10;s3s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.632689 0.000000 2.803386 6.265052 0.000000 6.261363 2.797905 8.679475 0.000000 4.780987 8.348816 2.310097 10.884337 0.000000 1.420747 2.393854 4.112136 4.976413 6.177363 0.000000 2.392468 1.422452 4.978622 4.108871 6.996666 1.516401 0.000000 1.422551 4.742865 2.400973 7.261341 4.214038 2.350152 3.679460 0.000000 2.393989 6.010903 1.431074 8.585990 2.722033 3.679159 4.781682 1.516606 0.000000 4.741330 1.420679 7.262983 2.393875 9.281635 3.678880 2.350071 5.984867 7.131736 0.000000 6.009576 2.392574 8.587881 1.422387 10.668295 4.781657 3.679578 7.131790 8.396711 1.516509 0.000000 4.069816 7.522891 1.363466 9.941057 1.223564 5.426941 6.188173 3.662024 2.363009 8.435878 9.811592 0.000000 4.886979 7.994674 2.339166 10.184709 2.407773 6.136045 6.692267 4.724694 3.669231 8.775330 10.152787 1.498744 0.000000 2.072412 2.637129 4.283586 4.759565 6.492455 1.096768 2.152775 2.615841 4.008339 3.973721 4.885345 5.639913 6.220900 0.000000 2.074072 2.648895 4.745350 5.190680 6.633979 1.096859 2.151823 2.602809 4.001218 3.971559 4.891318 6.038394 6.921894 1.770677 0.000000 2.636730 2.073494 4.760797 4.280891 6.822057 2.153119 1.096840 3.975212 4.886293 2.615645 4.008387 5.894432 6.163763 2.503577 3.061497 0.000000 2.648393 2.075064 5.194310 4.740245 6.973623 2.152041 1.096782 3.972861 4.892141 2.602719 4.001301 6.293147 6.887564 3.061352 2.491118 1.770966 0.000000 2.069837 4.894579 3.351031 7.433438 4.828718 2.605686 3.994846 1.095495 2.151863 6.185578 7.226284 4.494222 5.689498 2.980413 2.374624 4.541348 4.171746 0.000000 2.057428 4.885614 2.639581 7.134696 4.624854 2.596598 3.992605 1.096157 2.150594 6.186827 7.221781 3.930871 4.799117 2.378704 2.957830 4.180390 4.537631 1.788760 0.000000 3.343915 6.875578 2.073966 9.393302 2.693305 4.491535 5.728613 2.152831 1.095539 8.069262 9.267828 2.642188 4.014787 4.692815 4.673065 5.885605 5.879304 2.476230 2.497592 0.000000 2.633004 6.167148 2.061525 8.871072 2.691794 3.965497 4.872700 2.151257 1.096202 7.180859 8.507394 2.632687 4.001463 4.544917 4.187754 5.038853 4.734084 2.500906 3.058334 1.793119 0.000000 4.894194 2.068900 7.436761 3.342602 9.290216 3.995140 2.606255 6.186787 7.227471 1.095533 2.150985 8.539383 8.952862 4.540747 4.171345 2.980901 2.375253 6.314786 6.567785 8.197058 7.109328 0.000000 4.884508 2.056360 7.135548 2.634725 9.173957 3.992344 2.596553 6.187430 7.222236 1.096198 2.150432 8.244704 8.400109 4.179434 4.536754 2.378461 2.957654 6.567213 6.323816 8.201531 7.315792 1.788477 0.000000 6.883998 3.348900 9.404341 2.050998 11.441521 5.735838 4.502160 8.077367 9.277775 2.164622 1.093442 10.577382 10.844952 5.887773 5.885671 4.702582 4.687938 8.203926 8.206135 10.191018 9.330343 2.494564 2.507161 0.000000 6.190179 2.653330 8.896939 2.043106 10.931894 4.896045 3.989679 7.204436 8.531836 2.168346 1.094452 10.153392 10.636318 5.057230 4.757658 4.565428 4.214196 7.132275 7.336368 9.341979 8.610027 2.521154 3.069571 1.781859 0.000000 5.644340 2.393393 8.055319 0.972549 10.285589 4.309722 3.691449 6.528348 7.905339 2.527792 1.949139 9.354549 9.662937 3.977743 4.489251 3.958591 4.455828 6.672884 6.333908 8.653449 8.259941 3.535050 2.870376 2.847602 2.294197 0.000000 4.670843 7.483734 2.612978 9.613645 3.102953 5.857920 6.176512 4.833459 3.965818 8.123797 9.531201 2.133579 1.092869 6.006833 6.728675 5.536658 6.331112 5.842312 4.983088 4.557930 4.174674 8.270356 7.668717 10.148309 10.084306 9.175609 0.000000 5.105731 8.077167 2.614991 10.094979 3.101336 6.226527 6.871343 4.835792 3.967129 8.917814 10.215026 2.133552 1.092890 6.117724 7.044193 6.313297 7.228948 5.836572 4.658738 4.193094 4.547661 9.222763 8.514510 10.943831 10.717184 9.529074 1.797528 0.000000 5.884792 9.032881 3.276801 11.240498 2.546681 7.174859 7.706242 5.676538 4.479474 9.774519 11.176139 2.128248 1.093735 7.298717 7.928339 7.173042 7.830772 6.582224 5.797653 4.694162 4.681933 9.901543 9.381715 11.839749 11.665838 10.737530 1.775239 1.775401 0.000000 2.1999090 0.1862730 0.1792992 -10.02674 -9.95842 -9.95564 -9.94701 -9.94675 -9.94363 -9.94025 -9.89804 -1.03288 -0.97571 -0.96774 -0.95004 -0.93409 -0.73642 -0.70778 -0.67840 -0.64933 -0.58791 -0.56606 -0.55498 -0.52194 -0.47783 -0.46764 -0.45695 -0.45165 -0.44258 -0.43026 -0.42475 -0.41571 -0.40827 -0.39113 -0.37887 -0.37375 -0.36899 -0.35499 -0.34233 -0.33263 -0.32715 -0.30482 -0.28739 -0.27815 -0.26741 -0.26166 -0.22762 -0.22041 -0.21396 -0.21148 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80819 -18.77468 -18.77099 -18.75895 -18.74677 -10.02674 -9.95842 -9.95564 -9.94701 -9.94675 -9.94363 -9.94025 -9.89804 -1.03288 -0.97571 -0.96774 -0.95004 -0.93409 -0.73642 -0.70778 -0.67840 -0.64933 -0.58791 -0.56606 -0.55498 -0.52194 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13227 0.85947 0.93790 0.90060 0.96728 1.23112 1.25649 0.14683 0.39547 0.42218 1.13224 0.85953 0.93355 0.89598 0.97195 1.24513 1.24546 0.16178 0.41328 0.42331 1.13233 0.85932 0.95155 0.86825 1.12215 1.08276 1.25016 0.26625 0.23439 0.44225 1.13227 0.85958 0.94243 0.88992 1.22409 1.25527 0.99134 0.43206 0.46979 0.23895 1.13249 0.85920 0.97530 0.84191 1.14147 1.23383 1.02241 0.32667 0.36006 0.34017 1.17432 0.81414 0.74808 0.58250 0.74276 0.94495 0.93959 0.01098 0.15419 0.16024 1.17433 0.81414 0.74820 0.58501 0.73619 0.95005 0.93757 0.00898 0.16038 0.15699 1.17433 0.81414 0.74771 0.58781 0.83137 0.88265 0.91299 0.02497 0.12991 0.14765 1.17430 0.81417 0.74797 0.59575 0.92627 0.73170 0.97288 0.09389 0.03586 0.18741 1.17434 0.81417 0.75122 0.56327 0.84215 0.88226 0.90204 0.02036 0.13426 0.15612 1.17433 0.81422 0.74653 0.59030 0.91919 0.96207 0.74191 0.12915 0.21001 0.05857 1.17458 0.81406 0.81262 0.18431 0.79552 0.91508 0.76008 0.08414 0.04735 0.13738 1.17413 0.81429 0.72869 0.70179 0.95476 0.87072 0.93897 0.21773 0.15169 0.20959 0.52035 0.27911 0.52067 0.28195 0.51932 0.27196 0.51998 0.27736 0.51947 0.28980 0.51915 0.27922 0.51510 0.26423 0.51389 0.24663 0.52059 0.29615 0.51849 0.27070 0.51890 0.26703 0.51992 0.27762 0.49238 0.15422 0.50764 0.24296 0.50816 0.24775 0.50851 0.24899 0.3228 0.9726 0.1488 1.0355 -106.2859 -71.8401 -76.6433 7.4343 18.0781 -4.0929 -21.3628 13.0830 8.2798 7.4343 18.0781 -4.0929 -11.1204 4.6932 -3.0873 -30.3068 -2.5425 32.4319 -2.8767 3.2726 1.6625 -13.6146 -7943.4573 -530.7742 -226.8437 334.0626 598.0970 -0.1222 -0.4847 -26.0968 5.1442 -1129.9843 -1153.0969 -135.2174 -93.5223 7.9459 10.4888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:13,11,10,7,6,8,9,12,4,5,2,1,3/CRV:8.3,10.1/rA:29OOOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1;s3s8;s2;s4s10;s3s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.667843 0.000000 2.992561 6.426707 0.000000 6.238528 2.826747 8.645307 0.000000 4.798988 8.367632 2.329683 10.756535 0.000000 1.465563 2.400083 4.258173 4.926813 6.227900 0.000000 2.393171 1.466854 5.148974 4.135219 6.974863 1.527751 0.000000 1.464120 4.831000 2.426364 7.272374 4.224745 2.434154 3.735199 0.000000 2.415886 6.070575 1.489247 8.552395 2.738121 3.747526 4.799636 1.517588 0.000000 4.841104 1.473356 7.523029 2.466346 9.350732 3.753411 2.450653 6.134805 7.250071 0.000000 6.047790 2.391352 8.722344 1.465190 10.675148 4.775819 3.737850 7.209103 8.452952 1.528953 0.000000 4.220953 7.654976 1.400038 9.871401 1.252190 5.564579 6.311526 3.721438 2.445707 8.649697 9.918118 0.000000 5.128282 8.206840 2.397183 10.127331 2.471762 6.327316 6.927956 4.807704 3.775231 9.101321 10.324641 1.512865 0.000000 2.130262 2.651583 4.323846 4.648757 6.508701 1.111113 2.178092 2.714231 4.073796 4.041944 4.833109 5.686687 6.270714 0.000000 2.133430 2.645464 4.921915 5.173566 6.762105 1.111445 2.176832 2.715853 4.123252 4.031227 4.889765 6.233640 7.147520 1.803735 0.000000 2.641178 2.130559 4.908165 4.267934 6.737786 2.177082 1.110122 4.019719 4.873189 2.731971 4.059484 5.968526 6.373989 2.522616 3.100311 0.000000 2.638254 2.128881 5.435956 4.840205 6.975848 2.175134 1.110108 4.015252 4.908032 2.723663 4.134042 6.485034 7.232014 3.099704 2.520580 1.802713 0.000000 2.121102 5.044015 3.380281 7.551450 4.855429 2.739541 4.102292 1.113529 2.157762 6.389607 7.383819 4.566571 5.776320 3.149258 2.549679 4.635544 4.246050 0.000000 2.129065 4.978261 2.551051 7.113162 4.634584 2.670709 4.069500 1.111356 2.168813 6.345410 7.270826 3.920377 4.771475 2.472710 3.029926 4.262350 4.603169 1.804368 0.000000 3.376604 6.966034 2.119019 9.432300 2.737122 4.588365 5.766173 2.179009 1.105395 8.207826 9.354351 2.738299 4.133667 4.850205 4.787615 5.920601 5.862922 2.417399 2.625941 0.000000 2.553203 6.144504 2.127319 8.769573 2.654124 3.982997 4.777155 2.175045 1.103916 7.189916 8.501575 2.687991 4.077752 4.551823 4.335125 4.854206 4.644777 2.626234 3.082145 1.795395 0.000000 5.073575 2.133218 7.851688 3.437700 9.493025 4.133480 2.776617 6.407009 7.440284 1.111805 2.194322 8.917485 9.479410 4.666615 4.269655 3.191758 2.585161 6.562941 6.789837 8.387860 7.227968 0.000000 4.966690 2.123976 7.371994 2.717363 9.172292 4.069676 2.665986 6.324483 7.303446 1.111124 2.181577 8.408159 8.698622 4.270414 4.602680 2.471605 3.015699 6.754444 6.499618 8.325885 7.230366 1.811741 0.000000 6.963257 3.369066 9.599599 2.063622 11.491272 5.765667 4.593493 8.191402 9.374587 2.175573 1.102843 10.740026 11.088834 5.860540 5.916889 4.789403 4.865671 8.394137 8.288307 10.310661 9.357380 2.552118 2.523649 0.000000 6.229963 2.638289 9.041472 2.131758 10.981111 4.884423 4.049378 7.284639 8.606892 2.166983 1.110388 10.288919 10.824061 5.002165 4.743255 4.621996 4.347795 7.292230 7.374311 9.430681 8.663802 2.515480 3.095879 1.801951 0.000000 5.486090 2.341705 7.838112 0.992962 10.002145 4.144853 3.584343 6.422576 7.738625 2.532433 1.987655 9.103443 9.391159 3.751018 4.406148 3.771690 4.428796 6.705796 6.196860 8.581709 8.033751 3.574717 2.840908 2.866506 2.444853 0.000000 5.162899 7.984079 2.886063 9.846146 3.001108 6.330203 6.688049 5.153110 4.214383 8.725265 9.995797 2.147441 1.105475 6.339356 7.236804 6.009330 6.943554 6.172921 5.217412 4.779599 4.313851 9.072887 8.219904 10.677890 10.576933 9.189055 0.000000 5.103935 7.967906 2.499257 9.684627 3.302387 6.130154 6.806350 4.732119 3.971678 8.913892 10.027284 2.168084 1.100844 5.883699 6.977408 6.236895 7.271873 5.740784 4.447092 4.334623 4.510523 9.410665 8.510371 10.819531 10.536487 8.914683 1.784102 0.000000 6.147626 9.300556 3.297988 11.221221 2.672339 7.382935 8.009713 5.720008 4.558633 10.193187 11.424321 2.149361 1.100519 7.330572 8.164042 7.463440 8.277094 6.619458 5.685226 4.718102 4.819562 10.551669 9.781170 12.183262 11.920989 10.481863 1.787230 1.810256 0.000000 1.9431978 0.1831245 0.1763166 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= 154 154 154 154 154 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5145 LenP2D= 16625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.37D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -689.398400762712 -689.487733253334 -0.089332490622 -689.568755955236 -0.081022701902 -689.034816603111 0.533939352125 -689.618310114559 -0.583493511448 -689.665258782992 -0.046948668434 -689.669438955828 -0.004180172836 -689.669829738908 -0.000390783080 -689.669835513823 -0.000005774915 -689.669764486825 0.000071026998 -689.669764467456 0.000000019369 -689.669764567818 -0.000000100361 -689.669764568035 -0.000000000218 -689.669764578360 -0.000000010324 -689.669764578536 -0.000000000176 -689.669764578543 -0.000000000008 -689.669764579 16 6.875663601813e+02 -3.213455511029e+03 1.037778618831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27018286e-01 3.82637517e-01 5.85455182e-02 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 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005295233 -0.017679655 0.022608232 0.005618900 0.023366193 -0.021375468 0.012014120 -0.009835112 -0.012198197 0.018317451 -0.017894732 -0.022075595 -0.023314114 0.032939239 0.020178448 0.016177795 0.002506277 -0.005188854 -0.017094219 -0.002922268 0.003444264 -0.013653541 -0.003776616 -0.005218247 0.013510911 0.022124908 0.007381435 0.014880899 -0.007375618 0.014657001 -0.006128469 0.005788273 0.006216803 0.001187138 -0.038726336 -0.012847312 -0.006771401 -0.004931468 0.001435615 0.003267302 -0.001800341 -0.010557249 0.004967823 0.010210144 0.001565661 -0.004649954 -0.009286795 -0.001403703 -0.002458421 0.001838530 0.009920393 -0.000917043 0.012404884 0.000125258 -0.000732356 0.001906102 -0.012068055 -0.004828208 0.005993733 -0.000483631 -0.002066177 0.003811229 0.005636219 -0.001141417 -0.000456400 0.012909382 0.000370473 -0.011265063 0.000441604 0.003019773 -0.004590024 0.001503889 0.000917629 0.010340376 0.010340240 -0.011723065 0.006755714 -0.009037979 0.006321375 -0.004962913 -0.001341988 0.004322944 -0.003697319 -0.005944202 -0.004120916 -0.000784942 0.001376034 0.038726336 0.011348970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.686423533666 -689.686432864665 -0.000009330999 -689.686432649591 0.000000215075 -689.686432888245 -0.000000238655 -689.686432889050 -0.000000000804 -689.686432889414 -0.000000000364 -689.686432889408 0.000000000006 -689.686432889 7 6.865466561121e+02 -3.184585239987e+03 1.024164257591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.806178 -18.777019 -18.773038 -18.759925 -18.750049 -10.030589 -9.961237 -9.959423 -9.951834 -9.951698 -9.951664 -9.944423 -9.908763 -1.007800 -0.950806 -0.942893 -0.928384 -0.915182 -0.727603 -0.701135 -0.676505 -0.646768 -0.577191 -0.558461 -0.550727 -0.515681 -0.470083 -0.455083 -0.449702 -0.439815 -0.435493 -0.420386 -0.414833 -0.410503 -0.395407 -0.386979 -0.377238 -0.367104 -0.362375 -0.356468 -0.338873 -0.329083 -0.324686 -0.305224 -0.286516 -0.279687 -0.272058 -0.258595 -0.227016 -0.221993 -0.213674 -0.212347 -0.045244 0.013908 0.048805 0.059372 0.079798 0.085956 0.091180 0.096785 0.104769 0.115257 0.119316 0.127181 0.134233 0.136756 0.149157 0.150757 0.158438 0.158897 0.169967 0.171446 0.176835 0.177482 0.187200 0.194558 0.200119 0.206126 0.217930 0.222827 0.235424 0.245372 0.261081 0.263625 0.272142 0.276850 0.291022 0.304271 0.308669 0.320326 0.324432 0.330464 0.338836 0.344484 0.363219 0.370794 0.381716 0.401018 0.428910 0.442760 0.459690 0.467536 0.475033 0.501224 0.533881 0.599864 0.645511 0.648626 0.678873 0.703772 0.725193 0.764949 0.789884 0.812881 0.822878 0.841169 0.857264 0.865188 0.868154 0.881097 0.892566 0.902723 0.918967 0.941817 0.947420 0.955391 0.960423 0.991685 0.996143 1.035939 1.054774 1.061691 1.074153 1.090769 1.100979 1.113197 1.130703 1.143712 1.152440 1.190555 1.203997 1.237467 1.296906 1.325581 1.624486 1.634396 1.701072 1.714812 1.770808 22.362972 22.455585 22.475859 22.516685 22.557570 22.583168 22.604264 22.618656 41.482204 41.496664 41.510758 41.516876 41.523499 29.115894 29.118458 29.118040 29.117349 29.119227 15.958359 15.958222 15.958437 15.958797 15.958879 15.958132 15.959261 15.955013 2.481770 2.416295 2.497905 2.813794 2.593917 1.592384 1.634937 1.589304 1.750006 1.748585 1.607232 1.501434 1.675688 1.371381 1.273928 1.239090 1.454231 1.487519 1.393853 1.518024 1.642152 1.446887 1.395336 1.281320 1.526644 1.415069 1.360018 1.605029 1.344238 1.574926 2.191875 2.145511 2.059200 2.090191 2.296196 2.436502 2.084462 2.253783 2.228644 2.264937 1.958701 2.113012 1.623147 1.434418 1.275297 1.532146 1.543261 1.332053 1.713161 1.502933 1.513740 1.244345 1.488228 1.169608 1.418997 1.411259 1.469792 1.321563 1.423496 1.403267 1.501865 1.601917 1.639880 1.594641 1.633420 1.778536 1.571628 1.343787 1.230961 1.199621 1.204547 1.206345 1.536991 1.219061 1.614575 2.158482 1.619695 1.754666 1.942861 2.087503 1.995444 2.300421 1.507744 2.149368 1.917697 1.954941 2.467746 2.516526 2.021896 2.215382 3.028382 1.898175 2.591378 2.482814 2.383266 2.413110 2.693753 2.639646 2.555550 2.734621 2.864334 2.944612 2.878195 2.923841 2.849228 2.759691 2.815610 2.819954 2.935559 2.805422 2.873750 2.857861 2.844548 2.681610 2.847808 2.571011 2.919957 2.634458 2.655581 2.613948 2.658127 2.649532 2.688545 2.653391 2.618740 2.697214 2.731593 2.922061 3.039981 2.876883 3.025039 5.099367 4.731254 5.204133 5.133369 5.043770 57.405554 57.402712 57.407274 57.411952 57.378457 57.381009 57.385919 57.382096 105.853086 105.849846 105.848155 105.845980 105.846062 6.865466561121D+02 PT5074S 2017-07-28T23:24:28.000+02:00 Mulliken charges: 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 O O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.249611 -0.282216 -0.209419 -0.435712 -0.233515 -0.271767 -0.271829 -0.253521 -0.280220 -0.240202 -0.346298 0.274878 -0.762354 0.200540 0.197379 0.208724 0.202661 0.190722 0.201634 0.220673 0.239474 0.183265 0.210805 0.214070 0.202455 0.353399 0.249406 0.244088 0.242491 0.00000 -10.03059 -9.96124 -9.95942 -9.95183 -9.95170 -9.95166 -9.94442 -9.90876 -1.00780 -0.95081 -0.94289 -0.92838 -0.91518 -0.72760 -0.70114 -0.67650 -0.64677 -0.57719 -0.55846 -0.55073 -0.51568 -0.47008 -0.45508 -0.44970 -0.43981 -0.43549 -0.42039 -0.41483 -0.41050 -0.39541 -0.38698 -0.37724 -0.36710 -0.36237 -0.35647 -0.33887 -0.32908 -0.32469 -0.30522 -0.28652 -0.27969 -0.27206 -0.25860 -0.22702 -0.22199 -0.21367 -0.21235 -0.04524 0.01391 0.04880 0.05937 0.07980 0.08596 0.09118 0.09679 0.10477 0.11526 0.11932 0.12718 0.13423 0.13676 0.14916 0.15076 0.15844 0.15890 0.16997 0.17145 0.17683 0.17748 0.18720 0.19456 0.20012 0.20613 0.21793 0.22283 0.23542 0.24537 0.26108 0.26363 0.27214 0.27685 0.29102 0.30427 0.30867 0.32033 0.32443 0.33046 0.33884 0.34448 0.36322 0.37079 0.38172 0.40102 0.42891 0.44276 0.45969 0.46754 0.47503 0.50122 0.53388 0.59986 0.64551 0.64863 0.67887 0.70377 0.72519 0.76495 0.78988 0.81288 0.82288 0.84117 0.85726 0.86519 0.86815 0.88110 0.89257 0.90272 0.91897 0.94182 0.94742 0.95539 0.96042 0.99168 0.99614 1.03594 1.05477 1.06169 1.07415 1.09077 1.10098 1.11320 1.13070 1.14371 1.15244 1.19055 1.20400 1.23747 1.29691 1.32558 1.62449 1.63440 1.70107 1.71481 1.77081 22.36297 22.45559 22.47586 22.51669 22.55757 22.58317 22.60426 22.61866 41.48220 41.49666 41.51076 41.51688 41.52350 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 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6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13239 0.85938 0.94408 0.91779 0.94960 1.25435 1.20678 0.17286 0.42227 0.41795 1.13237 0.85943 0.93993 0.91775 0.95385 1.25815 1.20157 0.18530 0.43601 0.42455 1.13244 0.85926 0.95562 0.88896 1.11573 1.07280 1.22081 0.29761 0.27411 0.43894 1.13237 0.85950 0.94760 0.90632 1.15200 1.26048 1.02171 0.37790 0.48994 0.29853 1.13254 0.85917 0.97672 0.85793 1.14742 1.19942 1.02817 0.36099 0.37313 0.31579 1.17441 0.81416 0.74737 0.60449 0.72626 0.94431 0.91755 0.01906 0.16415 0.14888 1.17441 0.81416 0.74790 0.60512 0.71892 0.94760 0.91917 0.01577 0.17326 0.14521 1.17439 0.81418 0.74609 0.60677 0.80941 0.88893 0.89647 0.02394 0.13847 0.14433 1.17440 0.81416 0.74910 0.61671 0.91272 0.73553 0.94356 0.09155 0.06033 0.16944 1.17443 0.81420 0.74984 0.59004 0.81074 0.89009 0.88219 0.03159 0.15882 0.14461 1.17440 0.81424 0.74457 0.60490 0.91452 0.93663 0.73867 0.12974 0.19088 0.06997 1.17470 0.81406 0.81474 0.21629 0.76995 0.87690 0.77517 0.09070 0.05348 0.11631 1.17417 0.81434 0.72770 0.71330 0.94887 0.86670 0.93017 0.21659 0.15335 0.20532 0.51344 0.28373 0.51320 0.28576 0.51300 0.27611 0.51339 0.28152 0.51183 0.29925 0.51039 0.28302 0.51035 0.26951 0.50744 0.24321 0.51246 0.29513 0.51192 0.27892 0.51461 0.27590 0.51227 0.28568 0.48217 0.16829 0.50201 0.24720 0.50510 0.24754 0.50471 0.25016 Mulliken charges: 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 O O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.277447 -0.308900 -0.256268 -0.446338 -0.251278 -0.260629 -0.261528 -0.243002 -0.267510 -0.246555 -0.318515 0.297712 -0.750521 0.202828 0.201037 0.210892 0.205092 0.188927 0.206595 0.220141 0.249352 0.192412 0.209154 0.209490 0.202046 0.349540 0.250786 0.247358 0.245130 0.00000 1.51544534e-02 3.42452522e-01 4.57335722e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0385 0.8704 0.1162 0.8790 -103.0862 -71.7791 -78.1218 7.9672 21.2728 -3.4430 -18.7572 12.5499 6.2073 7.9672 21.2728 -3.4430 -19.0778 6.5142 -3.4794 -40.7372 3.0817 31.3830 0.1067 2.9734 1.2051 -16.5274 -7763.0047 -547.0025 -274.9306 335.6008 695.5262 7.9434 -30.1065 -19.8187 -18.1310 -1159.3829 -1229.5151 -147.8771 -86.5683 14.2509 6.4160 0 -689.6864329 6.891E-9 3.819E-6 -13.9455058,9.3305611,4.6149447,5.9233816,15.8157774,-2.5597778 C01 [X(C8H16O5)] 0.0151545 0.3424525 0.0457336 @ 0.000005065 -0.000003742 0.000002784 0.000000721 0.000001363 0.000004178 -0.000004127 -0.000009838 -0.000001102 -0.000005289 0.000000034 -0.000000733 -0.000005471 -0.000000334 -0.000000365 0.000000342 0.000001331 -0.000005116 0.000001121 -0.000000200 0.000001554 -0.000010372 0.000004417 -0.000004061 0.000011043 0.000010802 -0.000005185 -0.000002484 -0.000004762 -0.000003268 0.000004003 0.000004842 0.000007015 0.000007588 -0.000009630 -0.000003134 -0.000003944 0.000008805 0.000008667 -0.000001070 -0.000001766 0.000001584 -0.000000853 -0.000001223 -0.000001781 0.000001321 0.000001538 0.000000689 0.000000461 0.000001513 -0.000001809 0.000000181 -0.000001808 -0.000001675 0.000001622 -0.000001119 0.000000780 0.000000116 -0.000000213 -0.000000614 -0.000002262 -0.000000091 -0.000002581 0.000000474 0.000002334 -0.000002410 -0.000000869 0.000001800 0.000003397 -0.000002027 0.000002517 0.000002636 0.000000508 0.000000187 0.000000398 0.000000423 -0.000003342 -0.000002591 0.000001453 -0.000003064 0.000002178 0.000000448 -0.000000603 0.000001277 0.000001878 0.000000252 -0.000000712 176.08259999999996 AuxInfo=1/0/N:13,11,10,7,6,8,9,12,4,5,2,1,3/CRV:8.3,10.1/rA:29OOOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1;s3s8;s2;s4s10;s3s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000104160 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:13,11,10,7,6,8,9,12,4,5,2,1,3/CRV:8.3,10.1/rA:29OOOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1;s3s8;s2;s4s10;s3s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24433.inp" -scrdir="/scratch/" chk=000104160-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 000104160 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000071 0.000025 0.116785 0.032056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.750915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.1879029170 162 376 162 52 52 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 29 29 29 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 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:13,11,10,7,6,8,9,12,4,5,2,1,3/CRV:8.3,10.1/rA:29OOOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1;s3s8;s2;s4s10;s3s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.667843 0.000000 2.992562 6.426707 0.000000 6.238528 2.826747 8.645307 0.000000 4.798988 8.367632 2.329683 10.756536 0.000000 1.465563 2.400083 4.258173 4.926814 6.227900 0.000000 2.393171 1.466854 5.148974 4.135219 6.974863 1.527751 0.000000 1.464120 4.831000 2.426365 7.272374 4.224745 2.434154 3.735199 0.000000 2.415886 6.070575 1.489247 8.552395 2.738121 3.747526 4.799636 1.517587 0.000000 4.841103 1.473355 7.523028 2.466347 9.350732 3.753411 2.450653 6.134805 7.250070 0.000000 6.047790 2.391352 8.722344 1.465190 10.675148 4.775819 3.737850 7.209102 8.452952 1.528954 0.000000 4.220954 7.654977 1.400038 9.871401 1.252190 5.564580 6.311527 3.721438 2.445707 8.649697 9.918118 0.000000 5.128282 8.206840 2.397183 10.127330 2.471762 6.327315 6.927955 4.807704 3.775230 9.101320 10.324641 1.512864 0.000000 2.130262 2.651584 4.323845 4.648758 6.508701 1.111113 2.178092 2.714230 4.073796 4.041944 4.833109 5.686688 6.270713 0.000000 2.133430 2.645464 4.921915 5.173566 6.762105 1.111445 2.176832 2.715853 4.123252 4.031226 4.889764 6.233641 7.147520 1.803735 0.000000 2.641178 2.130559 4.908165 4.267933 6.737786 2.177082 1.110121 4.019719 4.873189 2.731970 4.059483 5.968527 6.373989 2.522615 3.100310 0.000000 2.638254 2.128881 5.435956 4.840205 6.975849 2.175134 1.110108 4.015252 4.908032 2.723663 4.134041 6.485035 7.232014 3.099704 2.520580 1.802713 0.000000 2.121102 5.044016 3.380281 7.551450 4.855429 2.739541 4.102292 1.113529 2.157762 6.389606 7.383819 4.566571 5.776319 3.149258 2.549679 4.635544 4.246050 0.000000 2.129066 4.978261 2.551051 7.113163 4.634584 2.670709 4.069500 1.111357 2.168812 6.345410 7.270826 3.920377 4.771474 2.472710 3.029927 4.262351 4.603169 1.804368 0.000000 3.376605 6.966034 2.119019 9.432301 2.737121 4.588365 5.766173 2.179010 1.105395 8.207826 9.354351 2.738299 4.133666 4.850205 4.787615 5.920601 5.862922 2.417400 2.625941 0.000000 2.553203 6.144504 2.127319 8.769573 2.654124 3.982997 4.777155 2.175045 1.103916 7.189915 8.501575 2.687991 4.077752 4.551822 4.335125 4.854206 4.644777 2.626235 3.082144 1.795395 0.000000 5.073575 2.133218 7.851689 3.437700 9.493026 4.133480 2.776618 6.407009 7.440284 1.111805 2.194322 8.917486 9.479410 4.666615 4.269655 3.191758 2.585161 6.562941 6.789837 8.387861 7.227969 0.000000 4.966689 2.123975 7.371993 2.717363 9.172292 4.069676 2.665985 6.324483 7.303446 1.111124 2.181576 8.408159 8.698622 4.270414 4.602679 2.471605 3.015698 6.754443 6.499618 8.325885 7.230365 1.811741 0.000000 6.963257 3.369066 9.599599 2.063622 11.491273 5.765667 4.593493 8.191402 9.374586 2.175574 1.102843 10.740027 11.088834 5.860540 5.916889 4.789403 4.865671 8.394137 8.288308 10.310662 9.357380 2.552118 2.523649 0.000000 6.229963 2.638289 9.041471 2.131758 10.981111 4.884422 4.049377 7.284638 8.606891 2.166983 1.110388 10.288919 10.824060 5.002164 4.743254 4.621996 4.347794 7.292229 7.374311 9.430680 8.663801 2.515479 3.095878 1.801951 0.000000 5.486090 2.341705 7.838112 0.992962 10.002145 4.144854 3.584343 6.422576 7.738625 2.532434 1.987655 9.103444 9.391159 3.751018 4.406148 3.771690 4.428796 6.705796 6.196861 8.581710 8.033751 3.574717 2.840908 2.866506 2.444853 0.000000 5.162899 7.984079 2.886063 9.846146 3.001109 6.330203 6.688049 5.153111 4.214383 8.725264 9.995796 2.147441 1.105475 6.339355 7.236804 6.009330 6.943554 6.172922 5.217412 4.779599 4.313851 9.072887 8.219904 10.677890 10.576933 9.189055 0.000000 5.103935 7.967906 2.499257 9.684627 3.302387 6.130154 6.806350 4.732120 3.971678 8.913892 10.027284 2.168084 1.100844 5.883699 6.977408 6.236896 7.271873 5.740784 4.447092 4.334622 4.510523 9.410665 8.510371 10.819531 10.536486 8.914684 1.784103 0.000000 6.147627 9.300556 3.297988 11.221221 2.672339 7.382935 8.009712 5.720008 4.558634 10.193186 11.424320 2.149360 1.100519 7.330572 8.164042 7.463440 8.277094 6.619458 5.685226 4.718101 4.819562 10.551670 9.781170 12.183262 11.920988 10.481863 1.787231 1.810257 0.000000 C8H16O5 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 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:13,11,10,7,6,8,9,12,4,5,2,1,3/CRV:8.3,10.1/rA:29OOOOO1CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s1;s3s8;s2;s4s10;s3s5;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9431978 0.1831245 0.1763166 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= 6105 NPrTT= 30702 LenC2= 5145 LenP2D= 16625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.37D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -689.426806767570 -689.506994025724 -0.080187258154 -689.562988228260 -0.055994202536 -689.127992132343 0.434996095917 -689.647922911280 -0.519930778937 -689.672971121581 -0.025048210301 -689.685876109709 -0.012904988128 -689.686398315050 -0.000522205341 -689.686402282469 -0.000003967419 -689.686412441860 -0.000010159390 -689.686412176600 0.000000265260 -689.686412547181 -0.000000370581 -689.686412565789 -0.000000018608 -689.686412578934 -0.000000013145 -689.686412579584 -0.000000000650 -689.686412579605 -0.000000000021 -689.686412579600 0.000000000006 -689.686412580 17 6.865466864351e+02 -3.184585291288e+03 1.024164289357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340074. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.36D-15 1.11D-09 XBig12= 1.11D+02 4.68D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.36D-15 1.11D-09 XBig12= 5.24D+01 3.01D+00. 87 vectors produced by pass 2 Test12= 6.36D-15 1.11D-09 XBig12= 1.36D-01 4.53D-02. 87 vectors produced by pass 3 Test12= 6.36D-15 1.11D-09 XBig12= 4.18D-05 8.90D-04. 46 vectors produced by pass 4 Test12= 6.36D-15 1.11D-09 XBig12= 1.75D-09 5.22D-06. 3 vectors produced by pass 5 Test12= 6.36D-15 1.11D-09 XBig12= 9.14D-14 3.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 397 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.215 0.689 96.887 2.336 -0.879 87.293 179.582 -6.857 150.150 15.490 -7.121 147.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT941.900S 2017-07-28T23:28:32.000+02:00 -18.80618 -18.77701 -18.77303 -18.75994 -18.75005 -10.03060 -9.96123 -9.95942 -9.95183 -9.95170 -9.95166 -9.94442 -9.90877 -1.00781 -0.95080 -0.94289 -0.92839 -0.91518 -0.72760 -0.70114 -0.67651 -0.64677 -0.57719 -0.55846 -0.55073 -0.51568 -0.47008 -0.45508 -0.44970 -0.43982 -0.43549 -0.42039 -0.41483 -0.41050 -0.39541 -0.38698 -0.37724 -0.36710 -0.36237 -0.35647 -0.33887 -0.32908 -0.32469 -0.30523 -0.28651 -0.27968 -0.27205 -0.25860 -0.22703 -0.22199 -0.21367 -0.21234 -0.04525 0.01392 0.04881 0.05938 0.07980 0.08596 0.09118 0.09678 0.10477 0.11526 0.11931 0.12718 0.13423 0.13676 0.14916 0.15075 0.15844 0.15890 0.16997 0.17144 0.17684 0.17749 0.18720 0.19456 0.20012 0.20613 0.21793 0.22283 0.23541 0.24537 0.26111 0.26362 0.27221 0.27684 0.29105 0.30429 0.30868 0.32033 0.32445 0.33046 0.33884 0.34450 0.36322 0.37081 0.38171 0.40103 0.42893 0.44275 0.45969 0.46755 0.47505 0.50121 0.53388 0.59985 0.64551 0.64861 0.67889 0.70376 0.72520 0.76496 0.78987 0.81288 0.82288 0.84117 0.85726 0.86518 0.86815 0.88109 0.89257 0.90272 0.91896 0.94183 0.94743 0.95540 0.96043 0.99169 0.99614 1.03594 1.05479 1.06169 1.07415 1.09077 1.10098 1.11319 1.13071 1.14371 1.15245 1.19055 1.20400 1.23747 1.29692 1.32559 1.62451 1.63440 1.70107 1.71481 1.77082 22.36296 22.45559 22.47586 22.51669 22.55757 22.58317 22.60426 22.61866 41.48220 41.49666 41.51076 41.51687 41.52350 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 22 23 24 25 26 27 28 29 O O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.277489 -0.308978 -0.256278 -0.446347 -0.251279 -0.260542 -0.261416 -0.242941 -0.267431 -0.246503 -0.318487 0.297681 -0.750567 0.202777 0.201025 0.210871 0.205049 0.188932 0.206564 0.220113 0.249322 0.192432 0.209131 0.209485 0.202027 0.349529 0.250804 0.247370 0.245147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.277489 -0.308978 -0.256278 -0.096818 -0.251279 0.143260 0.154503 0.152554 0.202004 0.155060 0.093025 0.297681 -0.007246 0.00000 -1.68571097e-02 -3.45020429e-01 -1.32332743e-02 1.35215109e+02 6.89123659e-01 9.68872696e+01 2.33640342e+00 -8.79128052e-01 8.72927598e+01 -10.8218 -0.0008 -0.0005 -0.0005 1.4837 3.4589 15.5535 19.4084 27.1399 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3721 19.2677 26.8693 49.2835 59.1848 72.6976 81.0075 95.2302 122.7893 145.8528 171.7915 181.3567 214.1510 253.1299 295.8135 363.4670 397.9894 415.7207 465.3086 508.1756 533.0960 566.6588 613.4993 788.3281 804.6801 833.8259 849.7788 871.6283 918.0823 977.1140 991.0258 1008.2060 1021.6263 1026.8728 1044.7023 1063.2425 1077.0793 1089.3889 1105.2473 1115.7923 1122.1334 1170.9269 1191.0340 1202.0956 1205.3514 1209.3360 1250.5199 1257.2372 1309.3107 1328.4601 1345.8835 1359.2977 1383.1516 1384.6130 1389.8197 1420.0988 1452.2504 1454.8073 1457.6194 1459.7906 1461.9103 1462.0705 1485.5990 1494.2755 1647.9971 2927.9933 2938.5857 2941.4564 2955.1160 2967.5076 2984.1704 2987.7496 3003.3430 3006.5866 3019.7094 3021.4238 3082.2966 3087.6488 3100.3482 3140.0129 3536.4450 5.7274 5.2007 3.9594 4.7801 1.0417 3.0335 2.2182 4.1132 3.8755 4.0508 4.2215 3.7014 2.6091 2.8977 2.5606 3.5795 3.0297 2.9348 1.1753 3.0660 2.7179 3.0932 4.3635 3.0911 2.7045 1.1218 2.3233 2.7243 5.2964 2.4453 1.7546 3.0895 3.8342 2.8112 1.6623 3.1404 4.0705 1.9566 2.6309 1.8101 2.0845 1.1299 1.2036 1.1088 3.6944 1.2264 1.1021 1.1468 1.1891 1.2054 1.2717 1.3694 1.2504 1.2567 1.4824 1.5676 1.0693 1.0648 1.0593 1.0879 1.0883 1.0897 1.0750 1.0816 9.6920 1.0574 1.0551 1.0557 1.0546 1.0716 1.1015 1.1049 1.1029 1.0382 1.0603 1.1101 1.0963 1.1060 1.0941 1.1025 1.0652 0.0008 0.0011 0.0017 0.0068 0.0021 0.0094 0.0086 0.0220 0.0344 0.0508 0.0734 0.0717 0.0705 0.1094 0.1320 0.2786 0.2827 0.2988 0.1499 0.4665 0.4551 0.5852 0.9676 1.1318 1.0318 0.4595 0.9885 1.2194 2.6303 1.3756 1.0153 1.8503 2.3578 1.7465 1.0689 2.0917 2.7822 1.3681 1.8936 1.3278 1.5464 0.9128 1.0060 0.9440 3.1624 1.0568 1.0155 1.0680 1.2010 1.2534 1.3572 1.4907 1.4094 1.4195 1.6871 1.8626 1.3287 1.3278 1.3260 1.3659 1.3703 1.3724 1.3978 1.4229 15.5088 5.3411 5.3681 5.3816 5.4261 5.5597 5.7791 5.8111 5.8612 5.5297 5.6966 5.9711 6.1367 6.2126 6.1961 6.4044 7.8487 2.2211 1.4865 3.2791 0.1675 0.4701 0.6080 1.9552 2.0635 5.7430 18.6650 8.4901 6.4436 2.3116 2.3708 2.7289 15.3830 4.8231 4.5167 163.4490 22.6854 4.1430 3.0292 2.9454 11.3569 20.5896 0.9287 4.1929 18.4706 37.9277 30.2875 28.7489 29.0258 54.9907 120.0776 13.7136 12.1481 239.8229 11.7475 29.5335 2.8977 18.1896 3.1484 8.4257 5.9175 359.5745 24.0339 5.3001 0.0251 23.1306 10.7401 0.6773 0.8267 46.3472 23.7779 15.4291 0.9093 6.0478 31.6315 16.7376 20.4006 6.6367 6.8082 0.0191 7.9140 211.4415 46.8744 57.3968 41.3011 86.2821 30.8529 42.9404 0.6790 98.2544 2.0167 30.4020 88.3302 37.1921 20.2957 9.8082 9.6569 8.4370 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.14 0.02 0.04 -0.03 -0.02 -0.03 -0.06 -0.09 0.17 0.26 0.06 -0.14 0.18 0.13 0.03 -0.11 0.01 0.03 -0.14 0.03 0.02 -0.13 0.01 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