Gaussian 09 GINC-KIMIK2150 CBGUSER 000000127 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0838 0 1 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19OOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26280.inp" -scrdir="/scratch/" chk=000000127.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 18 11 19 11 5 6 7 11 12 13 8 14 9 15 10 16 10 17 1.3611 0.9727 1.3593 0.981 1.2233 1.4911 1.3949 1.3948 1.5161 1.0968 1.0969 1.3949 1.0869 1.3949 1.0868 1.3948 1.0867 1.3948 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 5 6 4 4 4 11 11 12 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 6 7 7 11 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 8 9 9 3 5 5 108.9032 111.8451 120.0094 119.9854 120.0052 113.507 109.9157 109.7525 108.1099 108.1612 107.1806 119.9907 120.7144 119.2948 119.9956 120.7266 119.2777 120.0071 119.27 120.7229 120.0005 119.6652 120.3343 119.9647 120.0343 120.001 122.9795 111.8781 125.1423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 13 13 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 17 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 8 9 3 5 11 12 13 11 12 13 8 14 8 14 9 15 9 15 2 3 2 3 2 3 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 8 -0.0298 -179.9923 0.0301 179.9584 -90.0295 148.7642 31.1243 89.9961 -31.2101 -148.85 -179.9585 0.1493 0.0158 -179.8764 179.9674 -0.1496 -0.007 179.8761 177.6998 -2.3738 -60.0868 119.8396 55.6574 -124.4162 -0.0203 -179.9652 179.8735 -0.0714 0.0025 179.9568 -179.8822 0.072 -179.9467 0.0158 -0.0026 179.9599 179.9555 -0.007 0.0016 -179.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3196 LenP2D= 11537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.79D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00126 0.00749 0.01619 0.01964 0.02012 0.02130 0.02154 0.02165 0.02168 0.02171 0.02197 0.02299 0.03677 0.05184 0.05786 0.09233 0.12972 0.13923 0.14842 0.15550 0.15878 0.16025 0.17382 0.17704 0.19281 0.21652 0.22377 0.22709 0.23924 0.24355 0.26141 0.28728 0.32772 0.33552 0.34050 0.35138 0.35210 0.35337 0.35448 0.36655 0.40116 0.42177 0.43563 0.46553 0.47610 0.48138 0.50711 0.53176 0.53925 0.75872 RFO step: Lambda=-3.11659311D-09. 1 2 3 0.00201615 0.00000193 0.00000000 0.00000117 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 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 2.65764 1.86949 2.64982 1.88277 2.36331 2.89215 2.67805 2.67888 2.87537 2.08023 2.08803 2.66580 2.07078 2.66415 2.07152 2.67680 2.07489 2.67020 2.06698 1.93468 1.90698 2.10547 2.10678 2.07093 1.93777 1.92884 1.92358 1.90524 1.86873 1.89828 2.10880 2.08717 2.08714 2.11490 2.08806 2.08023 2.08795 2.09386 2.10138 2.08384 2.12125 2.07810 2.14385 2.03940 2.09994 2.13143 1.94499 2.20660 0.00746 -3.13430 -0.02986 3.09407 -1.15736 3.00900 0.91028 1.97964 -0.13718 -2.23591 -3.13988 0.01502 0.00622 -3.12207 3.13884 -0.00460 -0.00726 3.13248 -1.78348 1.33953 0.34714 -2.81304 2.39923 -0.76095 -0.00124 3.14065 3.12705 -0.01425 0.00326 -3.13890 -3.13649 0.00454 3.13853 -0.00289 -0.00336 3.13841 -3.13954 0.00189 0.00261 -3.13915 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 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 -0.00001 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 -0.00001 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 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00008 -0.00001 0.00033 0.00001 -0.00006 -0.00002 -0.00012 -0.00015 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00005 -0.00003 0.00024 0.00051 0.00236 0.00216 0.00237 0.00260 0.00240 0.00261 0.00022 0.00034 -0.00002 0.00011 -0.00022 -0.00021 0.00001 0.00002 -0.00297 -0.00268 -0.00275 -0.00247 -0.00301 -0.00272 0.00002 0.00004 -0.00010 -0.00009 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00026 0.00023 -0.00002 -0.00006 0.00024 0.00025 0.00026 0.00023 0.00024 0.00025 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00006 0.00000 0.00003 0.00001 0.00003 0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00005 0.00003 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00005 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00013 -0.00013 -0.00001 0.00037 -0.00002 -0.00004 -0.00004 -0.00014 -0.00015 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00021 0.00021 0.00021 0.00045 0.00260 0.00241 0.00264 0.00283 0.00264 0.00286 0.00019 0.00031 -0.00003 0.00009 -0.00022 -0.00022 0.00000 0.00001 -0.00294 -0.00270 -0.00275 -0.00250 -0.00302 -0.00278 0.00002 0.00006 -0.00010 -0.00006 0.00003 -0.00003 0.00002 -0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 0.00004 0.00003 2.65766 1.86949 2.64983 1.88278 2.36331 2.89217 2.67805 2.67891 2.87536 2.08023 2.08808 2.66581 2.07076 2.66414 2.07152 2.67678 2.07489 2.67021 2.06698 1.93467 1.90699 2.10560 2.10665 2.07092 1.93814 1.92883 1.92354 1.90520 1.86859 1.89813 2.10879 2.08715 2.08717 2.11491 2.08806 2.08021 2.08797 2.09383 2.10139 2.08383 2.12126 2.07810 2.14385 2.03940 2.09994 2.13141 1.94498 2.20665 0.00768 -3.13410 -0.02965 3.09452 -1.15476 3.01141 0.91291 1.98247 -0.13454 -2.23305 -3.13968 0.01534 0.00619 -3.12198 3.13862 -0.00482 -0.00725 3.13249 -1.78643 1.33683 0.34439 -2.81554 2.39621 -0.76372 -0.00121 3.14071 3.12695 -0.01431 0.00329 -3.13894 -3.13646 0.00450 3.13853 -0.00288 -0.00340 3.13838 -3.13956 0.00186 0.00265 -3.13912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.006620 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.625210e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 18 11 19 11 5 6 7 11 12 13 8 14 9 15 10 16 10 17 1.4064 0.9893 1.4022 0.9963 1.2506 1.5305 1.4172 1.4176 1.5216 1.1008 1.1049 1.4107 1.0958 1.4098 1.0962 1.4165 1.098 1.413 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 5 5 6 4 4 4 11 11 12 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 6 7 7 11 12 13 12 13 13 8 14 14 9 15 15 10 16 16 10 17 17 8 9 9 3 5 5 110.8489 109.2619 120.6346 120.7096 118.6553 111.0262 110.5146 110.2131 109.162 107.0703 108.7634 120.8254 119.5859 119.5844 121.1748 119.6368 119.1882 119.6307 119.9693 120.3999 119.395 121.5385 119.0665 122.8335 116.8491 120.3174 122.1222 111.44 126.4291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 19 19 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 13 13 4 4 14 14 4 4 15 15 6 6 16 16 7 7 17 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 8 9 3 5 11 12 13 11 12 13 8 14 8 14 9 15 9 15 2 3 2 3 2 3 10 16 10 16 10 17 10 17 1 9 1 9 1 8 1 0.4277 -179.5823 -1.7111 177.2774 -66.3118 172.4032 52.155 113.425 -7.86 -128.1082 -179.9017 0.8608 0.3561 -178.8813 179.8423 -0.2638 -0.4157 179.4781 -102.1861 76.7492 19.8896 -161.1751 137.4657 -43.599 -0.0709 179.9458 179.1666 -0.8167 0.1869 -179.8458 -179.7075 0.2599 179.8243 -0.1653 -0.1925 179.8178 -179.8822 0.1081 0.1497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 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AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19OOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.108071 0.000000 6.831029 2.322750 0.000000 4.242379 3.347337 3.210800 0.000000 5.772643 2.416861 2.477746 1.530460 0.000000 3.751286 4.234925 3.324328 1.417162 2.561452 0.000000 3.697841 3.968616 4.440536 1.417603 2.562785 2.438177 0.000000 2.478827 5.393445 4.591581 2.459107 3.862364 1.410682 2.820023 0.000000 2.401972 5.187340 5.461235 2.462976 3.865187 2.827236 1.409806 2.454338 0.000000 1.406364 5.791979 5.518861 2.837235 4.367693 2.443845 2.437145 1.416500 1.413010 0.000000 6.484794 1.402225 1.250610 2.515667 1.521581 3.153446 3.566643 4.454363 4.759579 5.115993 0.000000 6.231006 2.443474 3.311787 2.175986 1.100810 3.464547 2.651315 4.632208 4.057666 4.862899 2.150947 0.000000 6.248045 3.226976 2.699912 2.175260 1.104937 2.819650 3.327152 4.168329 4.530716 4.861515 2.126767 1.793085 0.000000 4.644638 4.325966 2.835365 2.177752 2.762186 1.095810 3.432921 2.171911 3.922966 3.435656 3.048954 3.820945 2.723415 0.000000 4.567658 3.856393 4.848781 2.179021 2.765202 3.433609 1.096199 3.916199 2.167154 3.427318 3.777773 2.396848 3.600094 4.341814 0.000000 2.744700 6.209016 5.087167 3.451369 4.738327 2.177858 3.918002 1.097985 3.450554 2.187717 5.185108 5.599962 4.910324 2.500209 5.014178 0.000000 2.596816 5.900825 6.439409 3.460766 4.751666 3.920881 2.190237 3.438004 1.093796 2.166729 5.654484 4.756527 5.458202 5.016574 2.516660 4.344232 0.000000 0.989291 7.586904 7.026104 4.714761 6.227326 3.939409 4.419396 2.540430 3.243284 1.986681 6.848651 6.814728 6.607157 4.661979 5.373848 2.383635 3.568777 0.000000 7.688160 0.996318 2.398999 4.134098 3.283652 4.824734 4.802235 5.941671 5.924976 6.418210 1.969932 3.425694 4.000649 4.788108 4.754543 6.658206 6.642408 8.102583 0.000000 2.7256525 0.5589874 0.5071574 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3202 LenP2D= 11509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.46D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -534.404047964437 -534.382192062294 0.021855902142 -534.561730427698 -0.179538365404 -534.509041714135 0.052688713563 -534.638706727804 -0.129665013669 -534.656474084086 -0.017767356282 -534.656880347922 -0.000406263837 -534.657011644513 -0.000131296591 -534.657020265535 -0.000008621021 -534.657021898583 -0.000001633049 -534.657016384038 0.000005514546 -534.657016513076 -0.000000129038 -534.657016513014 0.000000000062 -534.657016598129 -0.000000085116 -534.657016605591 -0.000000007461 -534.657016605930 -0.000000000339 -534.657016605939 -0.000000000008 -534.657016605950 -0.000000000011 -534.657016606 18 5.328828888322e+02 -2.392302705966e+03 7.541471800678e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104613. IVT= 68484 IEndB= 68484 NGot= 2818572288 MDV= 2786491804 LenX= 2786491804 LenY= 2786475487 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18418189e-01 -6.57445936e-01 -4.96502111e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.027367771 0.016660492 0.006196564 0.022889772 -0.002061851 -0.022106275 -0.008225823 0.002671373 0.041075352 0.012566106 -0.000700986 -0.003502329 0.006497735 -0.001317539 -0.005932633 -0.003139347 -0.005883719 0.001010260 -0.005512137 0.003859070 0.001381916 0.005901660 -0.012152049 -0.001006580 -0.004187374 0.016676967 0.000623091 0.014551350 -0.002126744 -0.003304683 -0.017257680 -0.000603471 -0.019960213 0.005129407 0.003050730 -0.004392288 0.005434329 -0.003020529 -0.004244384 0.003983082 -0.004808645 -0.000874442 0.003473072 0.004816403 -0.001032455 -0.005162289 -0.006690063 0.001513710 -0.005285399 0.003186412 0.001219766 -0.010068676 -0.012108304 0.003242143 0.005779983 0.000552450 0.010093480 0.041075352 0.010500375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.667259814001 -534.667280287651 -0.000020473650 -534.667280241064 0.000000046587 -534.667280382575 -0.000000141511 -534.667280435363 -0.000000052788 -534.667280444547 -0.000000009185 -534.667280444559 -0.000000000012 -534.667280444582 -0.000000000023 -534.667280444579 0.000000000003 -534.667280445 9 5.321607460587e+02 -2.375064019031e+03 7.459352524750e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104613. IVT= 68484 IEndB= 68484 NGot= 2818572288 MDV= 2786491804 LenX= 2786491804 LenY= 2786475487 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= 8001 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 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 -18.815525 -18.796447 -18.770773 -10.043042 -9.972752 -9.924502 -9.922778 -9.914709 -9.913401 -9.912384 -9.908187 -1.020498 -0.973881 -0.940448 -0.785742 -0.722648 -0.684658 -0.654514 -0.575885 -0.563247 -0.537165 -0.497887 -0.449671 -0.445997 -0.423707 -0.416906 -0.401842 -0.382879 -0.380014 -0.364726 -0.357521 -0.342428 -0.331481 -0.319440 -0.299365 -0.290756 -0.279931 -0.238753 -0.232571 -0.199035 -0.059225 -0.045077 -0.027196 0.028481 0.035642 0.085168 0.091944 0.108460 0.120210 0.135913 0.150943 0.151376 0.158973 0.162873 0.177558 0.190467 0.205913 0.218666 0.241704 0.262755 0.287749 0.301509 0.303649 0.320305 0.326929 0.332049 0.346527 0.357139 0.360313 0.365163 0.379538 0.391499 0.406349 0.410925 0.417911 0.432521 0.442450 0.461939 0.481902 0.486282 0.504524 0.522575 0.542514 0.592607 0.620584 0.636945 0.643661 0.671830 0.680305 0.691747 0.712779 0.728348 0.772267 0.787059 0.802591 0.832906 0.857251 0.891319 0.911548 0.928587 0.955619 0.957634 0.988815 1.037416 1.045243 1.070856 1.112438 1.169389 1.186496 1.296385 1.322128 1.443395 1.581120 1.652256 1.710592 22.256613 22.414533 22.521425 22.568309 22.611077 22.650275 22.687800 22.771054 41.441313 41.511978 41.514294 29.116281 29.116971 29.117252 15.958036 15.957535 15.955111 15.956114 15.954859 15.955296 15.955008 15.954785 2.513330 2.582364 2.857671 1.526978 1.580006 1.605781 1.774804 1.717823 1.612083 1.694240 1.431711 1.499333 1.469812 1.400501 2.137540 1.436624 1.226856 1.645175 1.382604 1.384757 2.146680 1.876843 1.635337 1.776395 1.537072 2.395334 2.235417 1.307987 1.692067 2.210490 1.372715 1.774100 1.471119 1.551706 1.364347 1.680533 1.785300 1.535735 1.481669 1.446718 1.280936 1.326142 1.768561 1.384359 1.803734 1.356528 1.084765 1.526816 1.368356 1.444568 1.347863 1.421833 1.576254 1.518789 2.047225 1.677974 1.725367 1.725128 1.812344 2.131965 1.743374 1.567740 1.822922 1.785496 2.325589 2.009552 1.852783 2.696933 2.338049 2.153725 2.147725 2.221122 2.723574 3.359193 2.586526 2.062757 2.279843 2.327049 2.628926 2.547678 2.339877 2.723180 2.664033 2.774668 2.774987 2.935958 2.845878 2.816734 2.988896 2.964539 2.600040 3.044204 2.875289 2.904387 2.798360 2.699075 2.492249 2.725637 2.700379 2.703763 2.944850 4.815301 5.113439 5.074233 57.410197 57.400540 57.406573 57.407737 57.401080 57.384069 57.396298 57.382745 105.854854 105.844736 105.845421 5.321607460587D+02 PT3297.800S 2017-04-15T02:35:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C H H H H H H H H -0.411160 -0.395340 -0.206776 0.534771 -0.679915 -0.377416 -0.369845 -0.423300 -0.356954 0.314557 0.177048 0.259073 0.256780 0.235692 0.238799 0.219262 0.251972 0.353471 0.379283 0.00000 -9.92450 -9.92278 -9.91471 -9.91340 -9.91238 -9.90819 -1.02050 -0.97388 -0.94045 -0.78574 -0.72265 -0.68466 -0.65451 -0.57589 -0.56325 -0.53716 -0.49789 -0.44967 -0.44600 -0.42371 -0.41691 -0.40184 -0.38288 -0.38001 -0.36473 -0.35752 -0.34243 -0.33148 -0.31944 -0.29937 -0.29076 -0.27993 -0.23875 -0.23257 -0.19904 -0.05923 -0.04508 -0.02720 0.02848 0.03564 0.08517 0.09194 0.10846 0.12021 0.13591 0.15094 0.15138 0.15897 0.16287 0.17756 0.19047 0.20591 0.21867 0.24170 0.26275 0.28775 0.30151 0.30365 0.32031 0.32693 0.33205 0.34653 0.35714 0.36031 0.36516 0.37954 0.39150 0.40635 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13231 0.85944 0.94883 0.89878 1.04522 1.13232 1.27599 0.30416 0.34246 0.49369 1.13239 0.85935 0.95787 0.88206 1.15294 1.16353 1.12262 0.39235 0.39624 0.34811 1.13254 0.85916 0.97768 0.85031 1.13304 1.08499 1.15644 0.40413 0.26074 0.37789 1.17438 0.81407 0.75186 0.39350 0.86198 0.91334 0.81083 -0.10392 -0.22879 0.16852 1.17419 0.81417 0.72453 0.71497 0.86745 0.96281 0.87789 0.09173 0.24800 0.14066 1.17439 0.81406 0.75331 0.54887 0.90254 0.93397 0.77361 0.07409 0.14832 0.20466 1.17441 0.81407 0.75398 0.54563 0.90470 0.92422 0.77709 0.09983 0.14539 0.24393 1.17433 0.81416 0.74515 0.53117 0.90877 0.90462 0.82007 0.11285 0.09873 0.26896 1.17434 0.81414 0.75038 0.53320 0.91021 0.91873 0.79971 0.08772 0.12569 0.22410 1.17448 0.81406 0.77695 0.31937 0.75875 0.95882 0.80485 0.00731 -0.06829 0.17181 1.17473 0.81394 0.81414 0.24011 0.77544 0.80635 0.82573 0.13895 0.06255 0.13358 0.50939 0.24981 0.50613 0.24898 0.51296 0.23059 0.51576 0.24801 0.51302 0.26655 0.51108 0.23666 0.48476 0.16119 0.47340 0.15021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C H H H H H H H H -0.433199 -0.407471 -0.236908 0.444246 -0.616402 -0.327832 -0.383265 -0.378790 -0.338235 0.281883 0.214477 0.240797 0.244891 0.256449 0.236231 0.220428 0.252261 0.354046 0.376394 0.00000 -8.15928304e-02 -7.95961532e-02 -4.19705080e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2074 -0.2023 -0.1067 0.3087 -58.9443 -63.3021 -62.2269 11.4161 -1.9185 -0.8679 2.5468 -1.8110 -0.7358 11.4161 -1.9185 -0.8679 4.6250 23.7202 16.4285 -29.5241 -11.2394 29.0772 12.9179 6.0092 -0.8931 15.9793 -1862.2302 -406.7808 -197.2729 238.7381 61.7621 80.2142 19.4059 36.4267 30.5929 -434.6423 -322.8789 -106.3782 2.0431 -9.5224 36.4897 0 -534.6672804 4.1E-9 5.486E-6 1.8934745,-1.3464223,-0.5470522,8.4876071,-1.426348,-0.6452627 C01 [X(C8H8O3)] -0.0815928 -0.0795962 -0.0419705 @ -0.000003664 0.000002458 -0.000002321 -0.000003785 0.000003807 -0.000003239 -0.000000200 0.000004348 0.000001142 -0.000003581 -0.000013160 -0.000005754 -0.000004904 0.000002961 0.000002637 0.000003794 -0.000004090 -0.000003227 -0.000014359 0.000012205 0.000003134 -0.000009799 0.000005683 0.000000530 0.000010407 0.000005913 -0.000006578 0.000007044 -0.000011071 0.000002256 0.000007306 -0.000014987 -0.000000228 -0.000000323 0.000002303 -0.000001188 0.000008367 0.000001575 0.000005298 -0.000001367 0.000003918 0.000004168 0.000000886 -0.000001471 -0.000000805 0.000001481 -0.000001659 0.000001647 -0.000001800 0.000000105 -0.000001341 -0.000000279 -0.000001164 0.000001827 0.000004776 0.000002327 0.000002043 144.0838 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19OOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000000127 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19OOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30359.inp" -scrdir="/scratch/" chk=000000127-Freq.chk nprocshared=12 mem=21GB #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 000000127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000073 0.000026 0.116617 0.039504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.092476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.3007308805 126 296 126 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19OOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.108071 0.000000 6.831030 2.322751 0.000000 4.242379 3.347336 3.210800 0.000000 5.772643 2.416861 2.477746 1.530460 0.000000 3.751287 4.234924 3.324327 1.417161 2.561451 0.000000 3.697841 3.968616 4.440537 1.417603 2.562785 2.438177 0.000000 2.478828 5.393444 4.591581 2.459107 3.862363 1.410682 2.820022 0.000000 2.401972 5.187339 5.461236 2.462977 3.865187 2.827237 1.409807 2.454338 0.000000 1.406365 5.791978 5.518862 2.837235 4.367693 2.443846 2.437145 1.416500 1.413010 0.000000 6.484794 1.402225 1.250610 2.515667 1.521581 3.153446 3.566642 4.454363 4.759580 5.115993 0.000000 6.231006 2.443474 3.311788 2.175986 1.100810 3.464547 2.651315 4.632207 4.057666 4.862898 2.150948 0.000000 6.248045 3.226976 2.699913 2.175260 1.104937 2.819650 3.327152 4.168329 4.530716 4.861515 2.126768 1.793086 0.000000 4.644639 4.325965 2.835365 2.177751 2.762185 1.095809 3.432920 2.171911 3.922966 3.435656 3.048954 3.820944 2.723415 0.000000 4.567658 3.856392 4.848781 2.179021 2.765202 3.433609 1.096199 3.916198 2.167154 3.427317 3.777773 2.396847 3.600094 4.341813 0.000000 2.744701 6.209016 5.087167 3.451369 4.738327 2.177858 3.918002 1.097986 3.450554 2.187717 5.185108 5.599962 4.910324 2.500209 5.014177 0.000000 2.596816 5.900824 6.439410 3.460767 4.751666 3.920882 2.190237 3.438004 1.093796 2.166729 5.654483 4.756526 5.458203 5.016574 2.516660 4.344232 0.000000 0.989292 7.586904 7.026105 4.714762 6.227327 3.939411 4.419396 2.540431 3.243284 1.986682 6.848651 6.814728 6.607158 4.661980 5.373848 2.383636 3.568777 0.000000 7.688160 0.996318 2.398999 4.134098 3.283652 4.824733 4.802234 5.941670 5.924977 6.418209 1.969931 3.425694 4.000649 4.788107 4.754543 6.658206 6.642407 8.102583 0.000000 C8H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:6,7,8,9,5,4,10,11,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:19OOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s1s8s9;s2s3s5;s5;s5;s6;s7;s8;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.7256527 0.5589874 0.5071574 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= 3403 NPrTT= 17646 LenC2= 3202 LenP2D= 11509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.46D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -534.432080424610 -534.403239045915 0.028841378695 -534.571737542619 -0.168498496704 -534.480046074495 0.091691468124 -534.645624917001 -0.165578842507 -534.666575904675 -0.020950987674 -534.667167738749 -0.000591834073 -534.667283777768 -0.000116039020 -534.667292707551 -0.000008929783 -534.667294930119 -0.000002222568 -534.667325751498 -0.000030821379 -534.667325728628 0.000000022870 -534.667325856615 -0.000000127986 -534.667325882927 -0.000000026313 -534.667325897732 -0.000000014805 -534.667325897914 -0.000000000182 -534.667325897947 -0.000000000033 -534.667325897955 -0.000000000008 -534.667325898 18 5.321604004798e+02 -2.375063218651e+03 7.459347613931e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104821. IVT= 68692 IEndB= 68692 NGot= 2818572288 MDV= 2786491596 LenX= 2786491596 LenY= 2786475279 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33058404. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 2.35D+02 8.72D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 7.41D+01 2.74D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 3.51D-01 8.77D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 1.49D-04 1.22D-03. 42 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 2.29D-08 2.00D-05. 4 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 2.05D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 1.08D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.798 -2.931 98.320 7.977 1.114 55.125 220.088 -2.324 218.539 27.338 5.413 86.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT430.500S 2017-04-15T02:35:48.000+02:00 -18.81553 -18.79646 -18.77078 -10.04305 -9.97277 -9.92451 -9.92280 -9.91472 -9.91341 -9.91240 -9.90820 -1.02050 -0.97389 -0.94045 -0.78575 -0.72265 -0.68466 -0.65452 -0.57589 -0.56325 -0.53717 -0.49790 -0.44967 -0.44600 -0.42371 -0.41691 -0.40185 -0.38288 -0.38002 -0.36473 -0.35753 -0.34243 -0.33149 -0.31945 -0.29937 -0.29077 -0.27993 -0.23876 -0.23257 -0.19904 -0.05923 -0.04509 -0.02720 0.02847 0.03564 0.08514 0.09194 0.10845 0.12021 0.13591 0.15093 0.15137 0.15896 0.16286 0.17754 0.19045 0.20590 0.21863 0.24168 0.26263 0.28765 0.30145 0.30363 0.32030 0.32690 0.33202 0.34650 0.35713 0.36032 0.36511 0.37952 0.39148 0.40627 0.41076 0.41790 0.43251 0.44242 0.46193 0.48187 0.48625 0.50452 0.52252 0.54250 0.59261 0.62057 0.63692 0.64373 0.67182 0.68029 0.69173 0.71277 0.72837 0.77227 0.78705 0.80257 0.83290 0.85723 0.89132 0.91155 0.92857 0.95562 0.95763 0.98881 1.03741 1.04525 1.07084 1.11243 1.16937 1.18641 1.29638 1.32209 1.44337 1.58111 1.65225 1.71059 22.25660 22.41452 22.52141 22.56830 22.61107 22.65026 22.68779 22.77104 41.44131 41.51197 41.51429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C H H H H H H H H -0.433173 -0.407461 -0.236868 0.444083 -0.616306 -0.327970 -0.383063 -0.378783 -0.338270 0.281854 0.214402 0.240785 0.244891 0.256532 0.236182 0.220442 0.252276 0.354053 0.376394 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.079120 -0.031067 -0.236868 0.444083 -0.130630 -0.071438 -0.146881 -0.158341 -0.085994 0.281854 0.214402 0.00000 -7.50297771e-02 7.25647467e-02 6.21273439e-02 1.25798190e+02 -2.93056979e+00 9.83199125e+01 7.97657903e+00 1.11386502e+00 5.51245719e+01 -6.8085 -0.0004 -0.0003 0.0008 5.5327 9.2657 18.6378 33.0999 79.3886 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 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 16.5550 33.0660 79.3871 162.3881 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