Gaussian 09 GINC-KIMIK2069 CBGUSER 000025188 EM64L-G09RevD.01 29-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 68.0309 -1 1 AuxInfo=1/0/N:5,3,4,1,2/E:(4,5)/CRV:1.3,2.3,3.3,4.1,5.1/rA:8O1O1C3C3C3HHH/rB:;;s1s2s3;s3;s3;s5;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15306.inp" -scrdir="/scratch/" chk=000025188.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 000025188 1 2 3 4 5 6 7 8 16 16 12 12 12 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 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 1 2 3 3 3 5 5 4 4 4 5 6 7 8 1.2663 1.2628 1.5346 1.3364 1.0887 1.0852 1.084 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 4 4 5 1 1 2 3 3 7 3 3 3 4 4 4 5 5 5 5 6 6 2 3 3 7 8 8 121.9253 119.9967 118.078 129.0366 113.9738 116.9896 119.9899 122.7321 117.278 estimate D2E/DX2|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 5 5 6 6 4 4 6 6 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 1 2 1 2 7 8 7 8 179.9787 0.0567 -0.0245 -179.9464 179.9961 -0.0023 -0.0008 -179.9992 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 34 100 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 8 8 8 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= 666 NPrTT= 3517 LenC2= 657 LenP2D= 2739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 3.27D-03 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.01694 0.02922 0.02930 0.10722 0.11047 0.16006 0.16044 0.21989 0.24222 0.26000 0.31011 0.34855 0.35165 0.35468 0.57580 0.70291 0.77437 RFO step: Lambda=-5.06517097D-07. 1 2 0.00079188 0.00000032 0.00000032 0.00000006 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 D7 D8 2.47170 2.45984 2.91326 2.57092 2.08433 2.07955 2.07567 2.15937 2.00694 2.11688 2.24584 1.99008 2.04727 2.14917 2.05922 2.07480 3.14144 0.00088 0.00001 -3.14055 -3.14146 0.00011 -0.00005 3.14153 -0.00002 -0.00032 -0.00022 -0.00001 -0.00008 -0.00003 -0.00007 -0.00020 0.00014 0.00006 0.00017 -0.00014 -0.00003 -0.00007 0.00002 0.00005 0.00005 -0.00006 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 0.00009 -0.00024 -0.00023 0.00009 -0.00006 0.00006 -0.00003 -0.00009 0.00012 0.00021 -0.00022 0.00001 0.00004 -0.00013 0.00009 0.00004 -0.00009 0.00002 -0.00011 -0.00002 -0.00001 0.00000 0.00001 -0.00010 -0.00057 -0.00033 0.00032 -0.00036 0.00003 -0.00028 -0.00083 0.00085 -0.00002 0.00041 -0.00023 -0.00018 -0.00049 0.00037 0.00012 -0.00010 -0.00109 -0.00039 -0.00137 -0.00023 -0.00023 0.00007 0.00007 -0.00008 -0.00047 -0.00057 0.00010 -0.00027 -0.00003 -0.00022 -0.00085 0.00076 0.00010 0.00062 -0.00045 -0.00017 -0.00045 0.00024 0.00021 -0.00007 -0.00117 -0.00037 -0.00148 -0.00025 -0.00024 0.00007 0.00008 2.47162 2.45937 2.91269 2.57102 2.08406 2.07953 2.07545 2.15851 2.00769 2.11698 2.24646 1.98963 2.04710 2.14872 2.05946 2.07501 3.14137 -0.00030 -0.00036 3.14116 3.14147 -0.00013 0.00003 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000111 0.002071 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.771520e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 3 3 5 5 4 4 4 5 6 7 8 1.308 1.3017 1.5416 1.3605 1.103 1.1005 1.0984 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 4 4 5 1 1 2 3 3 7 3 3 3 4 4 4 5 5 5 5 6 6 2 3 3 7 8 8 123.7226 114.9889 121.2885 128.6769 114.023 117.3001 123.1385 117.9845 118.8771 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 5 5 6 6 4 4 6 3 3 3 3 3 3 3 4 4 4 4 5 5 5 1 2 1 2 7 8 7 179.991 0.0502 0.0006 180.0599 180.0076 0.0064 -0.0026 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:5,3,4,1,2/E:(4,5)/CRV:1.3,2.3,3.3,4.1,5.1/rA:8O1O1C3C3C3HHH/rB:;;s1s2s3;s3;s3;s5;s5;/rC:;;;;;;;; 0.000000 2.283069 0.000000 2.353269 2.389251 0.000000 1.266332 1.262760 1.534618 0.000000 3.583970 2.814403 1.336377 2.511965 0.000000 2.602282 3.363056 1.088707 2.282743 2.083452 0.000000 4.453368 3.899076 2.100806 3.502329 1.085208 2.391330 0.000000 3.994004 2.549882 2.127799 2.761796 1.083996 3.071632 1.852295 0.000000 10.9659604 4.4482293 3.1645588 -0.73816 -0.65350 -0.52606 -0.36491 -0.27475 -0.22024 -0.18289 -0.15459 -0.14621 -0.12203 -0.06481 0.00360 0.01746 0.02935 0.12432 0.26381 0.27567 0.29035 0.34018 0.37146 0.39776 0.44238 0.44440 0.46601 0.51872 0.52732 0.54643 0.57269 0.60367 0.68075 0.71479 0.72601 0.79007 0.84761 0.89407 0.97346 1.00027 1.01722 1.02051 1.07088 1.08411 1.23920 1.35148 1.46909 1.78407 1.91253 22.50621 22.70262 22.85913 41.74992 41.81136 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 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 -18.49638 -18.49508 -9.77573 -9.72739 -9.72670 -0.73816 -0.65350 -0.52606 -0.36491 -0.27475 -0.22024 -0.18289 -0.15459 -0.14621 -0.12203 -0.06481 0.00360 0.01746 0.02935 0.12432 0.26381 0.27567 0.29035 0.34018 0.37146 0.39776 0.44238 0.44440 0.46601 0.51872 0.52732 0.54643 0.57269 0.60367 0.68075 0.71479 0.72601 0.79007 0.84761 0.89407 0.97346 1.00027 1.01722 1.02051 1.07088 1.08411 1.23920 1.35148 1.46909 1.78407 1.91253 22.50621 22.70262 22.85913 41.74992 41.81136 0.58057 0.00102 -0.00004 0.00000 0.00000 -0.07936 -0.09360 0.01234 -0.02689 -0.01773 0.03505 0.02774 -0.00003 -0.03756 -0.03584 0.00000 0.00000 -0.00257 0.00309 0.00000 -0.00006 0.00967 -0.00222 0.01337 -0.02065 -0.03348 0.00012 -0.01335 0.04130 0.00014 0.02747 0.00002 -0.00968 0.02297 -0.00314 -0.01383 -0.01453 -0.01827 -0.00797 0.00001 -0.00089 -0.00981 0.00006 -0.00372 0.00517 0.00836 0.00147 0.00533 0.00509 -0.10371 0.11340 -0.00349 -0.00506 0.00022 -1.16398 -1.28072 0.45928 0.00082 -0.00001 0.00000 0.00001 -0.10534 -0.12456 0.01650 -0.03606 -0.02380 0.04701 0.03698 -0.00004 -0.05011 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-0.02173 -0.83321 0.57239 2.45460 0.76795 2.85431 0.61751 -0.41790 -0.10447 0.09351 0.06806 -0.05794 -0.04934 0.00002 0.00000 -0.00038 -0.00054 -0.00008 0.00415 -0.00467 0.08127 0.12893 -0.15615 0.01661 -0.17281 -0.00020 -0.15055 0.04719 -0.00001 0.00000 0.01509 0.01254 0.00002 -0.00003 -0.06080 -0.03042 0.12846 -0.07820 0.09678 0.00018 -0.01643 0.07439 -0.00050 -0.12644 -0.00014 -0.02708 -0.10529 -0.12277 -0.11510 0.04849 -0.05488 0.01810 0.00003 -0.21431 -0.00721 -0.00106 -0.14684 -0.01052 -0.35982 -0.18123 1.30859 0.68166 0.01678 -0.06563 0.03400 -0.00040 -0.00597 -0.00081 -0.00258 -0.00065 -0.00032 0.00245 0.00076 -0.00067 0.02014 0.00449 0.01099 0.07024 -0.04624 -0.00040 -0.09953 -0.00018 -0.11146 0.01746 0.00003 0.00000 0.07082 -0.02088 0.00004 -0.00038 -0.59932 -0.50806 1.26220 -1.12771 0.86442 0.00435 -0.57379 0.78600 -0.01012 -2.19817 -0.00154 0.64423 -0.44460 -2.28081 1.59272 -0.44146 -0.64565 -0.61139 -0.00061 -0.02580 -0.44446 0.00292 0.90692 0.08076 0.99500 0.16522 -2.79091 -2.83377 -0.51818 0.28619 -0.07642 -0.06549 0.05043 0.05686 0.02419 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.13243 0.85936 0.95818 0.83978 1.16170 1.19226 1.05243 0.35705 0.41464 0.44732 1.13242 0.85938 0.95846 0.83176 1.29115 1.04321 1.07789 0.50137 0.25981 0.44662 1.17462 0.81403 0.77527 0.49290 0.93470 0.91961 0.69723 0.06179 0.13563 0.24226 1.17455 0.81421 0.79997 0.17393 0.86996 0.86503 0.75481 0.18163 0.10680 0.20711 1.17445 0.81430 0.75635 0.53678 0.92459 0.94377 0.75736 0.14435 0.21255 0.31698 0.52153 0.28365 0.52342 0.32078 0.51373 0.24217 4.5859 1.4732 -0.0011 4.8168 -41.2135 -37.5363 -31.9217 1.1996 0.0015 0.0014 -4.3230 -0.6458 4.9688 1.1996 0.0015 0.0014 2.3751 5.4555 -0.0024 5.7391 -5.1272 -0.0018 -6.5010 -0.8508 -0.0009 0.0019 -373.8592 -154.0659 -32.7981 8.7396 0.0050 -3.2215 0.0000 0.0001 -0.0029 -87.2994 -68.5869 -30.5665 0.0025 0.0008 -0.7743 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:5,3,4,1,2/E:(4,5)/CRV:1.3,2.3,3.3,4.1,5.1/rA:8O1O1C3C3C3HHH/rB:;;s1s2s3;s3;s3;s5;s5;/rC:;;;;;;;; 0.000000 2.352264 0.000000 2.393568 2.431418 0.000000 1.307968 1.301691 1.541630 0.000000 3.662904 2.894057 1.360472 2.560524 0.000000 2.547524 3.381440 1.102981 2.242726 2.150835 0.000000 4.560986 3.994509 2.167658 3.577282 1.100453 2.534968 0.000000 4.022066 2.553451 2.111812 2.749536 1.098398 3.107081 1.893396 0.000000 10.4317954 4.2806490 3.0351759 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= 56 56 56 56 56 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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= 666 NPrTT= 3517 LenC2= 657 LenP2D= 2724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 3.70D-03 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 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= 56 56 56 56 56 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -266.056077669612 -266.056837562185 -0.000759892573 -266.136231349894 -0.079393787709 -264.654246340667 1.481985009227 -266.213519016968 -1.559272676301 -266.204794990835 0.008724026134 -266.232936957886 -0.028141967051 -266.251890575391 -0.018953617505 -266.265163991083 -0.013273415692 -266.265797411990 -0.000633420908 -266.265804030254 -0.000006618264 -266.265804474931 -0.000000444677 -266.265804968384 -0.000000493452 -266.265853518195 -0.000048549812 -266.265853530960 -0.000000012764 -266.265853520157 0.000000010803 -266.265853535074 -0.000000014917 -266.265853535650 -0.000000000576 -266.265853535654 -0.000000000004 -266.265853535657 -0.000000000004 -266.265853536 20 2.654349235736e+02 -9.378190889967e+02 2.542534610926e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2180558. IVT= 28646 IEndB= 28646 NGot= 402653184 MDV= 401350133 LenX= 401350133 LenY= 401346556 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80425034e+00 5.79609483e-01 -4.21192403e-04 1 2 3 4 5 6 7 8 8 8 6 6 6 1 1 1 -0.040462112 0.032830036 -0.000045881 0.000378994 -0.048011419 -0.000056263 -0.011264769 -0.002152004 -0.000064987 0.027288277 0.016992481 0.000160127 0.022877045 -0.004889542 0.000001020 -0.006259402 0.009736967 0.000000212 0.012418756 0.003602635 0.000009580 -0.004976789 -0.008109153 -0.000003809 0.048011419 0.017229065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -266.271877322125 -266.271892881937 -0.000015559812 -266.271887733257 0.000005148680 -266.271893911795 -0.000006178538 -266.271894453039 -0.000000541243 -266.271894503280 -0.000000050242 -266.271894506099 -0.000000002819 -266.271894506541 -0.000000000441 -266.271894506563 -0.000000000022 -266.271894506564 -0.000000000002 -266.271894507 10 2.650599725299e+02 -9.312219871622e+02 2.511611982575e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2180558. IVT= 28646 IEndB= 28646 NGot= 402653184 MDV= 401350133 LenX= 401350133 LenY= 401346556 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= 1596 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 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 -18.504424 -18.502448 -9.783746 -9.737093 -9.736530 -0.719232 -0.640308 -0.522044 -0.369365 -0.270054 -0.227755 -0.184557 -0.146196 -0.145434 -0.121532 -0.063432 0.002637 0.014273 0.026367 0.114713 0.246462 0.268321 0.288342 0.323359 0.364867 0.387676 0.440137 0.441578 0.457123 0.518336 0.518837 0.546241 0.559492 0.602094 0.658755 0.683571 0.695714 0.762669 0.839872 0.887662 0.976832 0.990699 1.008112 1.008263 1.063572 1.074081 1.225636 1.328227 1.452513 1.775789 1.907892 22.494330 22.688720 22.837258 41.736930 41.801507 29.119693 29.119656 15.960638 15.956968 15.957868 2.488857 2.811143 1.599778 1.489618 1.278086 1.452339 1.674080 1.352682 1.742486 2.253613 1.290216 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0.04902 0.16780 0.01642 0.00118 0.17927 0.00550 0.00000 0.00002 0.03346 -0.09222 0.00000 -0.00030 -0.78130 -1.10423 -0.54734 -1.10245 -0.01153 1.02215 0.01570 0.07084 1.72405 -0.08859 0.00131 -0.89945 -0.04065 2.24530 -0.78634 -1.27023 -1.52520 -0.53421 0.00015 0.57519 0.00412 -0.00792 -0.09181 0.41848 0.96172 2.30407 0.89673 2.99753 -0.41812 -0.36857 -0.09934 0.09019 0.03379 -0.04973 -0.04521 0.00000 -0.00002 -0.00036 -0.00047 -0.00024 0.00487 -0.00459 0.08329 0.12027 -0.15712 -0.00313 -0.17574 -0.00100 -0.14535 0.05483 0.00000 0.00001 -0.01444 0.00746 0.00001 -0.00004 -0.06809 -0.03278 0.12945 -0.08727 0.09310 -0.02919 -0.00040 0.06132 -0.09359 0.00488 -0.00017 -0.05019 0.09794 -0.10596 -0.11249 -0.11204 0.05392 -0.03962 -0.00001 -0.28368 0.03411 -0.00628 -0.05968 0.20367 -0.31094 -0.22344 1.32761 0.54227 0.03565 -0.05995 0.03144 -0.00167 -0.00841 0.00129 -0.00230 -0.00043 -0.00020 0.00209 0.00040 0.00162 0.01568 0.00143 0.01163 0.07042 -0.05544 -0.00859 -0.11430 -0.00076 -0.10652 0.02527 0.00005 -0.00002 -0.06862 -0.03957 0.00002 -0.00035 -0.76473 -0.47731 1.23565 -1.03152 0.74409 -0.38755 -0.00570 0.61647 -2.07769 0.10729 -0.00204 0.55523 0.16422 -2.31081 0.22972 0.70389 1.32540 0.42296 -0.00046 0.27367 -0.18017 0.07591 0.87764 -0.40224 0.81873 0.20966 -2.69564 -2.52540 0.21755 0.21507 -0.07643 -0.04455 0.07667 0.03642 0.01756 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.13251 0.85930 0.96102 0.86140 1.14747 1.17645 1.04888 0.37248 0.42266 0.45582 1.13250 0.85932 0.96127 0.85245 1.28977 1.01908 1.07096 0.51248 0.27212 0.45391 1.17465 0.81407 0.77498 0.49755 0.92197 0.91407 0.69385 0.04498 0.13289 0.24548 1.17466 0.81423 0.79859 0.22008 0.85468 0.84654 0.73684 0.17058 0.09730 0.21887 1.17447 0.81436 0.75330 0.56067 0.91398 0.93553 0.75382 0.15050 0.20116 0.32156 0.51451 0.29283 0.51548 0.32226 0.50618 0.26068 Mulliken charges: 1 1 2 3 4 5 6 7 8 O O C C C H H H -0.437994 -0.423850 -0.214496 0.067630 -0.579353 0.192661 0.162266 0.233135 -1.00000 1.83668519e+00 5.83605505e-01 -2.40039170e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6684 1.4834 -0.0006 4.8984 -41.5451 -37.9340 -32.2069 1.1793 0.0012 0.0025 -4.3165 -0.7053 5.0218 1.1793 0.0012 0.0025 3.1881 5.5378 -0.0013 5.7821 -5.1738 0.0007 -6.6636 -0.9091 -0.0006 0.0015 -384.4395 -160.4146 -33.3581 10.7074 0.0056 -3.0261 0.0058 -0.0004 0.0010 -91.8407 -71.3266 -31.6298 0.0055 0.0004 -0.6168 0 -266.2718945 5.236E-9 1.485E-4 -3.2091757,-0.5243937,3.7335694,0.8767769,0.0008611,0.0018915 C01 [X(C3H3O2)] 1.9076733 0.5838067 -0.0001719 @ 0.000099786 0.000088246 -0.000044724 0.000084376 0.000320643 -0.000054257 -0.000225878 0.000242068 -0.000027773 0.000077993 -0.000439053 0.000133390 -0.000012935 -0.000229512 -0.000002863 0.000040411 -0.000083454 -0.000006934 -0.000048080 0.000034452 0.000000969 -0.000015674 0.000066610 0.000002192 68.0309 AuxInfo=1/0/N:5,3,4,1,2/E:(4,5)/CRV:1.3,2.3,3.3,4.1,5.1/rA:8O1O1C3C3C3HHH/rB:;;s1s2s3;s3;s3;s5;s5;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000025188 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C3H3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 68.0309 -1 1 AuxInfo=1/0/N:5,3,4,1,2/E:(4,5)/CRV:1.3,2.3,3.3,4.1,5.1/rA:8O1O1C3C3C3HHH/rB:;;s1s2s3;s3;s3;s5;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11967.inp" -scrdir="/scratch/" chk=000025188-Freq.chk nprocshared=4 mem=3GB #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 000025188 1 2 3 4 5 6 7 8 16 16 12 12 12 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 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| 0.000443 0.000149 0.002406 0.000894 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.559943e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 148.7289199894 56 132 56 19 19 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:5,3,4,1,2/E:(4,5)/CRV:1.3,2.3,3.3,4.1,5.1/rA:8O1O1C3C3C3HHH/rB:;;s1s2s3;s3;s3;s5;s5;/rC:;;;;;;;; 0.000000 2.352264 0.000000 2.393568 2.431418 0.000000 1.307968 1.301692 1.541629 0.000000 3.662904 2.894057 1.360472 2.560523 0.000000 2.547524 3.381440 1.102980 2.242726 2.150835 0.000000 4.560986 3.994510 2.167659 3.577282 1.100453 2.534969 0.000000 4.022067 2.553451 2.111812 2.749536 1.098398 3.107081 1.893396 0.000000 C3H3O2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 68.0309 AuxInfo=1/0/N:5,3,4,1,2/E:(4,5)/CRV:1.3,2.3,3.3,4.1,5.1/rA:8O1O1C3C3C3HHH/rB:;;s1s2s3;s3;s3;s5;s5;/rC:;;;;;;;; 10.4317955 4.2806493 3.0351760 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= 666 NPrTT= 3517 LenC2= 657 LenP2D= 2724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 3.70D-03 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 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= 56 56 56 56 56 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -266.066179304894 -266.065637794848 0.000541510046 -266.143315576937 -0.077677782089 -264.755858634675 1.387456942262 -266.224080692683 -1.468222058008 -266.205431918945 0.018648773739 -266.239425678342 -0.033993759397 -266.257548147989 -0.018122469648 -266.271116996030 -0.013568848041 -266.271851585995 -0.000734589965 -266.271858485315 -0.000006899320 -266.271858918537 -0.000000433222 -266.271859352941 -0.000000434404 -266.271892899973 -0.000033547031 -266.271892905862 -0.000000005889 -266.271892899228 0.000000006634 -266.271892912023 -0.000000012795 -266.271892912568 -0.000000000545 -266.271892912586 -0.000000000017 -266.271892912589 -0.000000000003 -266.271892912589 0.000000000000 -266.271892913 21 2.650599710021e+02 -9.312219773501e+02 2.511611934461e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2180650. IVT= 28738 IEndB= 28738 NGot= 402653184 MDV= 401350041 LenX= 401350041 LenY= 401346464 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= 1596 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 402653044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2152783. 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.60D-15 3.70D-09 XBig12= 1.31D+02 8.82D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.60D-15 3.70D-09 XBig12= 4.64D+01 2.23D+00. 24 vectors produced by pass 2 Test12= 2.60D-15 3.70D-09 XBig12= 3.23D-01 1.26D-01. 24 vectors produced by pass 3 Test12= 2.60D-15 3.70D-09 XBig12= 1.75D-04 2.63D-03. 18 vectors produced by pass 4 Test12= 2.60D-15 3.70D-09 XBig12= 2.74D-08 2.73D-05. 3 vectors produced by pass 5 Test12= 2.60D-15 3.70D-09 XBig12= 4.00D-12 2.91D-07. 1 vectors produced by pass 6 Test12= 2.60D-15 3.70D-09 XBig12= 7.59D-16 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 118 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 39.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 58.462 -6.905 43.268 0.000 -0.002 18.223 115.569 -35.763 99.841 0.004 0.001 24.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT54.100S 2017-04-29T13:07:52.000+02:00 -18.50442 -18.50245 -9.78375 -9.73709 -9.73653 -0.71923 -0.64031 -0.52204 -0.36936 -0.27005 -0.22775 -0.18456 -0.14620 -0.14543 -0.12153 -0.06343 0.00264 0.01427 0.02637 0.11471 0.24646 0.26832 0.28834 0.32336 0.36487 0.38768 0.44014 0.44158 0.45713 0.51834 0.51884 0.54624 0.55949 0.60209 0.65876 0.68357 0.69572 0.76267 0.83987 0.88766 0.97683 0.99069 1.00811 1.00826 1.06356 1.07408 1.22563 1.32823 1.45251 1.77579 1.90790 22.49433 22.68872 22.83726 41.73693 41.80151 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 O O C C C H H H -0.437995 -0.423854 -0.214479 0.067630 -0.579361 0.192657 0.162266 0.233135 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O O C C C -0.437995 -0.423854 -0.021822 0.067630 -0.183960 -1.00000 -1.89937657e+00 -6.10237730e-01 -1.72268508e-04 5.84623326e+01 -6.90537674e+00 4.32683234e+01 2.27459347e-04 -2.01590790e-03 1.82232144e+01 -0.0005 0.0006 0.0013 4.9718 9.2797 15.7825 106.5783 259.6509 489.8291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 106.5472 259.6507 489.8290 501.5853 599.8459 787.4541 805.7745 911.6268 1011.8497 1016.4571 1211.1387 1254.4930 1365.0682 1523.3212 1610.4801 3037.7377 3077.8681 3163.7973 2.8192 3.5552 5.4818 1.5907 4.2058 3.1498 4.8945 1.4679 1.0844 1.4624 3.1453 1.8778 1.2351 10.8609 4.8873 1.0584 1.0926 1.1129 0.0189 0.1412 0.7749 0.2358 0.8916 1.1507 1.8724 0.7187 0.6542 0.8902 2.7183 1.7411 1.3560 14.8491 7.4685 5.7542 6.0983 6.5635 2.1813 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