Gaussian 09 GINC-KIMIK2125 CBGUSER 000012021 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 84.0303 0 1 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.1/rA:12OOO1C3CCHHHHHH/rB:;;s1s2s3;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12234.inp" -scrdir="/scratch/" chk=000012021.chk nprocshared=8 mem=31GB #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 000012021 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 5 5 5 6 6 6 4 5 4 6 4 7 8 9 10 11 12 1.3625 1.4314 1.3625 1.4313 1.2236 1.0942 1.0932 1.0942 1.0933 1.0943 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 1 1 2 1 1 1 7 7 8 2 2 2 10 10 11 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 6 2 3 3 7 8 9 8 9 9 10 11 12 11 12 12 115.5752 115.5733 108.0046 126.0024 125.993 110.2423 108.1223 110.2464 108.7204 110.7151 108.7269 108.1202 110.248 110.2521 108.7209 108.717 110.715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 6 6 4 4 4 1 1 1 1 1 2 2 2 2 2 4 4 5 5 5 4 4 6 6 6 2 3 7 8 9 1 3 10 11 12 -179.9532 0.0029 -61.2758 179.9981 61.2618 179.9532 -0.0029 -179.9926 61.2788 -61.2663 estimate D2E/DX2|estimate D2E/DX2|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 48 100 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1158 LenP2D= 4426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 1.01D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01277 0.01278 0.02188 0.02188 0.09943 0.09966 0.10236 0.10765 0.10781 0.11703 0.16000 0.16000 0.16000 0.16211 0.16557 0.22368 0.25000 0.25000 0.26674 0.33752 0.34326 0.34327 0.34338 0.34441 0.34814 0.38394 0.40796 0.51066 0.52450 0.86574 RFO step: Lambda=-4.76969821D-07. 1 2 0.00062771 0.00000047 0.00000259 0.00000257 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.61146 2.79980 2.61146 2.79979 2.36728 2.08427 2.07556 2.08427 2.07556 2.08427 2.08427 1.99601 1.99601 1.87532 2.20393 2.20393 1.92667 1.82447 1.92669 1.93889 1.90731 1.93889 1.82447 1.92668 1.92670 1.93889 1.93889 1.90731 -3.14102 -0.00047 -1.05536 3.14155 1.05527 3.14102 0.00047 -3.14154 1.05537 -1.05526 0.00006 0.00022 0.00006 0.00022 0.00005 0.00006 0.00012 0.00006 0.00011 0.00006 0.00006 0.00003 0.00003 -0.00014 0.00007 0.00007 0.00002 -0.00012 0.00001 0.00002 0.00005 0.00002 -0.00012 0.00002 0.00001 0.00002 0.00002 0.00005 -0.00006 0.00005 -0.00004 0.00000 0.00004 0.00006 -0.00005 0.00000 0.00004 -0.00004 0.00015 0.00048 0.00015 0.00049 0.00015 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00002 -0.00022 -0.00022 0.00015 -0.00009 -0.00009 -0.00016 -0.00009 -0.00018 0.00025 -0.00007 0.00025 -0.00009 -0.00017 -0.00018 0.00025 0.00025 -0.00007 -0.00048 0.00040 0.00015 -0.00001 -0.00016 0.00048 -0.00040 0.00001 -0.00015 0.00016 -0.00002 0.00046 -0.00002 0.00046 -0.00008 0.00010 0.00030 0.00010 0.00029 0.00010 0.00010 0.00006 0.00006 -0.00064 0.00032 0.00032 0.00006 -0.00083 0.00005 -0.00002 0.00070 -0.00002 -0.00083 0.00006 0.00005 -0.00003 -0.00002 0.00071 -0.00008 0.00006 -0.00047 0.00000 0.00048 0.00008 -0.00006 -0.00001 0.00047 -0.00048 0.00013 0.00094 0.00013 0.00094 0.00007 0.00008 0.00025 0.00008 0.00025 0.00008 0.00008 -0.00016 -0.00016 -0.00048 0.00024 0.00024 -0.00011 -0.00092 -0.00013 0.00022 0.00064 0.00023 -0.00092 -0.00011 -0.00013 0.00022 0.00023 0.00064 -0.00056 0.00046 -0.00032 0.00000 0.00032 0.00056 -0.00046 0.00000 0.00032 -0.00033 2.61159 2.80074 2.61159 2.80074 2.36735 2.08435 2.07581 2.08435 2.07581 2.08435 2.08435 1.99585 1.99585 1.87484 2.20417 2.20417 1.92657 1.82354 1.92657 1.93911 1.90795 1.93911 1.82354 1.92657 1.92657 1.93911 1.93911 1.90795 -3.14158 -0.00001 -1.05568 3.14155 1.05560 3.14158 0.00001 -3.14154 1.05569 -1.05559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000078 0.001366 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.307503e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 5 5 5 6 6 6 4 5 4 6 4 7 8 9 10 11 12 1.3819 1.4816 1.3819 1.4816 1.2527 1.1029 1.0983 1.1029 1.0983 1.1029 1.1029 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 4 4 1 1 2 1 1 1 7 7 8 2 2 2 10 10 11 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 6 2 3 3 7 8 9 8 9 9 10 11 12 11 12 12 114.363 114.3631 107.4478 126.2762 126.276 110.3903 104.5343 110.3914 111.0901 109.281 111.09 104.5343 110.3904 110.3916 111.0901 111.0899 109.2808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 5 5 4 4 4 6 6 4 4 1 1 1 1 1 2 2 2 2 4 4 5 5 5 4 4 6 6 2 3 7 8 9 1 3 10 11 -179.9672 -0.027 -60.4678 179.9977 60.4627 179.9672 0.0271 -179.997 60.4684 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.1/rA:12OOO1C3CCHHHHHH/rB:;;s1s2s3;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 2.204600 0.000000 2.305099 2.305003 0.000000 1.362478 1.362478 1.223600 0.000000 1.431392 3.529794 2.716416 2.364117 0.000000 3.529696 1.431304 2.716155 2.364017 4.722100 0.000000 2.080890 3.895506 2.718404 2.665119 1.094244 4.942252 0.000000 2.053607 4.257582 3.786945 3.272785 1.093162 5.566700 1.777697 0.000000 2.080938 3.895023 2.718300 2.665077 1.094242 4.941391 1.800500 1.777768 0.000000 4.257584 2.053611 3.786834 3.272812 5.566813 1.093304 5.847894 6.309400 5.846913 0.000000 3.895506 2.080890 2.718223 2.665119 4.942349 1.094253 4.919200 5.847855 5.237507 1.777824 0.000000 3.894966 2.080832 2.718113 2.665025 4.941458 1.094112 5.237472 5.846867 4.917400 1.777667 1.800400 0.000000 10.1578091 2.2933715 1.9173369 -9.95199 -1.06575 -0.98480 -0.95473 -0.70235 -0.64122 -0.53040 -0.49508 -0.45993 -0.42971 -0.41777 -0.39561 -0.39488 -0.36676 -0.32454 -0.30108 -0.26659 -0.25840 -0.24401 -0.01958 0.03180 0.08403 0.09975 0.10292 0.15530 0.17626 0.17810 0.17986 0.18011 0.20691 0.23188 0.24686 0.24692 0.26926 0.27979 0.32236 0.32684 0.33712 0.44419 0.44872 0.56037 0.60358 0.65850 0.70655 0.73048 0.74570 0.81344 0.82895 0.83460 0.85427 0.86165 0.98808 1.04038 1.05840 1.06673 1.08340 1.08474 1.31958 1.61348 1.63756 1.72322 22.33066 22.48375 22.51979 41.47807 41.50686 41.52182 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 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 -18.81247 -18.81246 -18.76442 -10.07046 -9.95201 -9.95199 -1.06575 -0.98480 -0.95473 -0.70235 -0.64122 -0.53040 -0.49508 -0.45993 -0.42971 -0.41777 -0.39561 -0.39488 -0.36676 -0.32454 -0.30108 -0.26659 -0.25840 -0.24401 -0.01958 0.03180 0.08403 0.09975 0.10292 0.15530 0.17626 0.17810 0.17986 0.18011 0.20691 0.23188 0.24686 0.24692 0.26926 0.27979 0.32236 0.32684 0.33712 0.44419 0.44872 0.56037 0.60358 0.65850 0.70655 0.73048 0.74570 0.81344 0.82895 0.83460 0.85427 0.86165 0.98808 1.04038 1.05840 1.06673 1.08340 1.08474 1.31958 1.61348 1.63756 1.72322 22.33066 22.48375 22.51979 41.47807 41.50686 41.52182 0.56396 0.13774 0.00001 -0.00002 -0.00001 0.00000 -0.07046 -0.09068 0.05222 0.00076 -0.02563 -0.03465 -0.02582 -0.00001 -0.01809 0.00000 0.01948 -0.00337 -0.00001 -0.03183 0.02424 0.00000 -0.00001 0.00467 0.00008 -0.05206 0.02874 0.00407 0.01286 0.01681 -0.00814 0.00009 0.00838 -0.00022 0.00000 0.00004 -0.02780 -0.01463 -0.01914 0.02231 0.00001 -0.02685 -0.00583 -0.00576 -0.00090 0.00755 0.00773 0.00001 0.01676 0.01331 -0.00003 -0.01507 -0.00003 0.00572 0.00090 0.00212 -0.01712 0.00000 0.00001 -0.00080 0.00547 0.00006 -0.01083 -0.01809 0.10306 -0.10738 0.00061 -0.00106 -0.00132 -1.19720 0.25473 1.22362 0.44614 0.10898 0.00001 -0.00004 -0.00003 0.00001 -0.09346 -0.12067 0.06961 0.00101 -0.03450 -0.04664 -0.03448 -0.00001 -0.02448 0.00000 0.02622 -0.00460 -0.00001 -0.04263 0.03265 0.00001 -0.00001 0.00645 0.00011 -0.06987 0.03839 0.00514 0.01724 0.02233 -0.01091 0.00013 0.01120 -0.00030 0.00000 0.00005 -0.03729 -0.02021 -0.02667 0.03203 0.00001 -0.03767 -0.00541 -0.00605 -0.00121 0.00952 0.01001 0.00001 0.02312 0.01923 -0.00004 -0.02161 -0.00005 0.00957 0.00049 0.00242 -0.02863 0.00000 0.00001 -0.00047 0.00924 0.00071 -0.01668 -0.02949 0.17401 -0.18072 0.00025 0.00031 0.00012 1.30523 -0.27796 -1.33586 0.00880 0.00203 0.00000 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4.281441 2.053829 3.819560 3.287588 5.628153 1.098340 5.903037 6.333746 5.902358 0.000000 3.955970 2.133142 2.741944 2.702659 5.018042 1.102949 4.981442 5.903038 5.295743 1.815122 0.000000 3.955617 2.133155 2.741560 2.702630 5.017430 1.102947 5.295729 5.902356 4.980175 1.815118 1.798988 0.000000 9.7175461 2.2259384 1.8544362 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= 71 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1154 LenP2D= 4411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 1.10D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 71 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -343.011545357287 -342.954297960104 0.057247397183 -343.115072989691 -0.160775029587 -343.132817762392 -0.017744772701 -343.162125186343 -0.029307423952 -343.168692333182 -0.006567146838 -343.168981957449 -0.000289624267 -343.168983981269 -0.000002023821 -343.168986485997 -0.000002504727 -343.168986401111 0.000000084885 -343.168986517923 -0.000000116812 -343.168986520457 -0.000000002534 -343.168986521386 -0.000000000929 -343.168986521410 -0.000000000024 -343.168986521411 -0.000000000001 -343.168986521 15 3.421051414133e+02 -1.304039621940e+03 3.697009207535e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4384034. IVT= 35134 IEndB= 35134 NGot= 4160749568 MDV= 4157259929 LenX= 4157259929 LenY= 4157254304 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68397593e-04 3.60026977e-02 -7.83705626e-04 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 6 6 6 1 1 1 1 1 1 0.008092182 -0.025910597 0.000027366 -0.008132160 -0.025939537 0.000028346 -0.000014673 0.044086522 0.000024658 0.000003018 -0.023015996 -0.000085925 -0.018384631 0.008411234 0.000015264 0.018504498 0.008312153 0.000075641 -0.001449083 0.006954231 0.003183140 0.000466301 -0.006926179 -0.000003810 -0.001440688 0.006945242 -0.003191248 -0.000529437 -0.006861707 0.000008363 0.001446907 0.006945678 0.003180614 0.001437765 0.006998955 -0.003262409 0.044086522 0.011912003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -343.174030546842 -343.174226476296 -0.000195929454 -343.174186951300 0.000039524996 -343.174234065782 -0.000047114482 -343.174236071346 -0.000002005564 -343.174223789332 0.000012282014 -343.174223786186 0.000000003146 -343.174223812239 -0.000000026053 -343.174223818847 -0.000000006609 -343.174223822727 -0.000000003879 -343.174223822825 -0.000000000098 -343.174223822828 -0.000000000003 -343.174223823 12 3.417157888487e+02 -1.295013512175e+03 3.655180929582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4384034. IVT= 35134 IEndB= 35134 NGot= 4160749568 MDV= 4157259929 LenX= 4157259929 LenY= 4157254304 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 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 -18.815167 -18.815162 -18.765544 -10.070295 -9.956593 -9.956582 -1.046428 -0.966355 -0.939005 -0.690070 -0.637645 -0.525545 -0.484760 -0.446879 -0.425708 -0.409082 -0.395174 -0.387434 -0.361742 -0.330265 -0.305903 -0.264144 -0.258916 -0.241968 -0.027630 0.013884 0.064784 0.090826 0.100048 0.144177 0.168547 0.170471 0.174485 0.174932 0.212150 0.228763 0.235518 0.243024 0.259177 0.267577 0.302332 0.324040 0.335608 0.422809 0.437861 0.533339 0.607329 0.657098 0.707987 0.739505 0.741504 0.808035 0.813970 0.824007 0.848723 0.862804 0.973912 1.028892 1.046671 1.060786 1.082489 1.087420 1.298982 1.616263 1.632385 1.707971 22.316674 22.476029 22.512983 41.472804 41.505071 41.511819 29.115845 29.116600 29.117639 15.959448 15.958005 15.959159 2.444403 2.670143 2.844869 1.698152 1.674310 1.929155 1.764265 1.382979 2.072468 1.165474 1.622334 1.638109 1.351328 1.977484 2.238009 2.323712 2.315316 2.518688 2.543933 2.194885 1.961021 1.647746 1.113858 2.161635 1.149284 1.100614 1.412663 1.339400 1.083603 2.733027 1.188864 1.579468 1.697905 1.797660 2.316252 1.289261 1.388498 3.020278 1.617333 3.281098 2.297816 2.720832 2.567889 2.535884 2.810385 2.531634 2.867946 2.680252 3.082051 2.803998 2.660944 2.492912 2.520682 2.658960 2.612925 2.721037 2.995962 5.121988 5.105961 5.405539 57.395254 57.391936 57.391218 105.850398 105.847470 105.843365 3.417157888487D+02 PT257.800S 2017-04-17T02:04:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C H H H H H H -0.220725 -0.220691 -0.256207 0.302813 -0.521198 -0.521232 0.238973 0.240699 0.238962 0.240647 0.238962 0.238999 0.00000 -9.95658 -1.04643 -0.96635 -0.93901 -0.69007 -0.63764 -0.52554 -0.48476 -0.44688 -0.42571 -0.40908 -0.39517 -0.38743 -0.36174 -0.33027 -0.30590 -0.26414 -0.25892 -0.24197 -0.02763 0.01388 0.06478 0.09083 0.10005 0.14418 0.16855 0.17047 0.17448 0.17493 0.21215 0.22876 0.23552 0.24302 0.25918 0.26758 0.30233 0.32404 0.33561 0.42281 0.43786 0.53334 0.60733 0.65710 0.70799 0.73950 0.74150 0.80803 0.81397 0.82401 0.84872 0.86280 0.97391 1.02889 1.04667 1.06079 1.08249 1.08742 1.29898 1.61626 1.63238 1.70797 22.31667 22.47603 22.51298 41.47280 41.50507 41.51182 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 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 -18.81517 -18.81516 -18.76554 -10.07030 -9.95659 -9.95658 -1.04643 -0.96635 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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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13240 0.85930 0.95571 0.87841 0.96015 1.17457 1.28389 0.14075 0.38416 0.47263 1.13240 0.85930 0.95571 0.87841 0.96015 1.17457 1.28389 0.14075 0.38416 0.47263 1.13254 0.85917 0.97622 0.85278 1.29145 1.02818 1.05876 0.44398 0.22500 0.40802 1.17454 0.81440 0.80872 0.13341 0.81492 0.84578 0.78667 0.02685 0.10633 0.16528 1.17437 0.81434 0.75209 0.67548 0.72521 0.92221 0.98123 0.09507 0.16469 0.20103 1.17437 0.81434 0.75209 0.67548 0.72520 0.92221 0.98123 0.09507 0.16470 0.20103 0.51020 0.24728 0.51289 0.24798 0.51020 0.24728 0.51289 0.24798 0.51020 0.24728 0.51020 0.24727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C H H H H H H -0.241963 -0.241963 -0.276106 0.323116 -0.505717 -0.505717 0.242519 0.239131 0.242525 0.239131 0.242519 0.242526 0.00000 -3.57073974e-06 7.07703891e-02 -2.44674843e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.1799 -0.0006 0.1799 -21.8078 -42.6696 -34.4242 -0.0002 0.0000 0.0005 11.1594 -9.7024 -1.4570 -0.0002 0.0000 0.0005 -0.0001 -5.2027 0.0219 0.0000 -0.6148 -0.0014 0.0000 1.6904 0.0067 0.0000 -534.0825 -151.2775 -42.6699 0.0019 0.0000 0.0024 0.0023 0.0003 -0.0014 -123.3601 -110.4076 -30.1161 0.0091 0.0000 0.0009 0 -343.1742238 6.617E-9 1.096E-4 8.2967639,-7.2135279,-1.083236,-0.0001687,-0.0000121,0.000356 C01 [X(C3H6O3)] -0.0000036 0.0707704 -0.0002447 @ 0.000162735 -0.000234895 0.000035000 -0.000163243 -0.000235348 0.000034989 -0.000000224 0.000054732 0.000050424 0.000000213 0.000123687 -0.000134756 -0.000113453 0.000271425 0.000007548 0.000114871 0.000270962 0.000008375 -0.000013605 0.000002023 0.000067210 -0.000032100 -0.000128987 0.000001061 -0.000007384 0.000001358 -0.000068643 0.000031380 -0.000128194 0.000001169 0.000013499 0.000001576 0.000067244 0.000007311 0.000001661 -0.000069620 84.0303 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.1/rA:12OOO1C3CCHHHHHH/rB:;;s1s2s3;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000012021 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0303 0 1 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.1/rA:12OOO1C3CCHHHHHH/rB:;;s1s2s3;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31360.inp" -scrdir="/scratch/" chk=000012021-Freq.chk nprocshared=8 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 000012021 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000272 0.000110 0.002021 0.000845 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.120205e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 244.6054281149 72 168 72 24 24 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.1/rA:12OOO1C3CCHHHHHH/rB:;;s1s2s3;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 0.000000 2.228148 0.000000 2.351080 2.351078 0.000000 1.381925 1.381925 1.252712 0.000000 1.481587 3.593612 2.755334 2.407079 0.000000 3.593612 1.481586 2.755331 2.407078 4.810699 0.000000 2.133141 3.955966 2.741938 2.702654 1.102949 5.018036 0.000000 2.053828 4.281440 3.819560 3.287587 1.098338 5.628151 1.815120 0.000000 2.133156 3.955620 2.741571 2.702635 1.102949 5.017433 1.798992 1.815119 0.000000 4.281441 2.053829 3.819560 3.287588 5.628152 1.098340 5.903037 6.333745 5.902357 0.000000 3.955969 2.133141 2.741944 2.702659 5.018042 1.102950 4.981442 5.903038 5.295742 1.815122 0.000000 3.955618 2.133155 2.741560 2.702630 5.017430 1.102947 5.295730 5.902356 4.980175 1.815118 1.798988 0.000000 C3H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,6,4,3,1,2/E:(1,2)(5,6)/CRV:3.3,4.1/rA:12OOO1C3CCHHHHHH/rB:;;s1s2s3;s1;s2;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;; 9.7175502 2.2259385 1.8544364 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= 1176 NPrTT= 6030 LenC2= 1154 LenP2D= 4411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 1.10D-02 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 71 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -343.017900837225 -342.926608297123 0.091292540102 -343.110608088660 -0.183999791537 -343.144353207255 -0.033745118596 -343.165668015781 -0.021314808525 -343.173908024447 -0.008240008666 -343.174232223667 -0.000324199220 -343.174235680191 -0.000003456524 -343.174223778200 0.000011901992 -343.174223613991 0.000000164209 -343.174223821324 -0.000000207334 -343.174223820631 0.000000000693 -343.174223822061 -0.000000001430 -343.174223822116 -0.000000000055 -343.174223822120 -0.000000000003 -343.174223822 15 3.417157893404e+02 -1.295013562299e+03 3.655181210214e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384154. IVT= 35254 IEndB= 35254 NGot= 2818572288 MDV= 2815082529 LenX= 2815082529 LenY= 2815076904 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= 2628 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4353657. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.95D-15 2.56D-09 XBig12= 5.57D+01 5.20D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.95D-15 2.56D-09 XBig12= 5.44D+01 2.81D+00. 36 vectors produced by pass 2 Test12= 2.95D-15 2.56D-09 XBig12= 4.90D-01 1.29D-01. 36 vectors produced by pass 3 Test12= 2.95D-15 2.56D-09 XBig12= 1.20D-04 2.45D-03. 21 vectors produced by pass 4 Test12= 2.95D-15 2.56D-09 XBig12= 1.68D-08 2.57D-05. 5 vectors produced by pass 5 Test12= 2.95D-15 2.56D-09 XBig12= 6.04D-12 6.61D-07. 1 vectors produced by pass 6 Test12= 2.95D-15 2.56D-09 XBig12= 3.40D-16 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 171 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 58.500 0.000 39.926 0.000 0.001 29.722 78.378 0.000 83.257 0.000 0.007 42.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT95.300S 2017-04-17T02:05:16.000+02:00 -18.81517 -18.81516 -18.76554 -10.07030 -9.95659 -9.95658 -1.04643 -0.96635 -0.93901 -0.69007 -0.63764 -0.52554 -0.48476 -0.44688 -0.42571 -0.40908 -0.39517 -0.38743 -0.36174 -0.33027 -0.30590 -0.26414 -0.25892 -0.24197 -0.02763 0.01388 0.06478 0.09083 0.10005 0.14418 0.16855 0.17047 0.17448 0.17493 0.21215 0.22876 0.23552 0.24302 0.25918 0.26758 0.30233 0.32404 0.33561 0.42281 0.43786 0.53334 0.60733 0.65710 0.70799 0.73950 0.74150 0.80803 0.81397 0.82401 0.84872 0.86280 0.97391 1.02889 1.04667 1.06079 1.08249 1.08742 1.29898 1.61626 1.63238 1.70797 22.31667 22.47603 22.51298 41.47280 41.50507 41.51182 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C H H H H H H -0.241963 -0.241962 -0.276106 0.323116 -0.505717 -0.505717 0.242519 0.239131 0.242525 0.239131 0.242519 0.242526 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O O C C C -0.241963 -0.241962 -0.276106 0.323116 0.218458 0.218458 0.00000 3.11385585e-06 7.07688377e-02 2.45129257e-04 5.85001522e+01 7.31218037e-07 3.99255280e+01 -5.20417331e-06 8.08010809e-04 2.97216713e+01 -14.5300 -7.2920 -6.7940 0.0001 0.0010 0.0011 80.1589 93.0460 122.5127 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 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 80.1367 93.0455 122.5116 188.9449 213.9949 312.5220 475.5749 626.1679 701.0023 830.9524 918.2186 1060.5478 1115.6952 1121.1547 1145.6959 1164.1632 1211.0048 1420.2609 1438.1077 1453.0130 1453.6814 1464.2847 1465.4586 1633.7304 3005.2582 3005.9633 3106.6516 3107.2765 3153.8490 3154.1050 1.0520 1.2835 2.2879 4.2507 3.1210 4.5662 5.1258 6.3988 11.9562 5.9951 8.4372 7.1658 1.2537 1.2550 1.4042 1.5457 6.7157 1.1814 1.1796 1.0499 1.0488 1.0535 1.0511 8.1555 1.0300 1.0302 1.1048 1.1050 1.1043 1.1043 0.0040 0.0065 0.0202 0.0894 0.0842 0.2628 0.6830 1.4782 3.4616 2.4389 4.1912 4.7487 0.9194 0.9294 1.0859 1.2343 5.8027 1.4041 1.4374 1.3060 1.3058 1.3308 1.3300 12.8251 5.4809 5.4845 6.2826 6.2858 6.4718 6.4727 0.0000 2.1174 14.7228 0.0000 8.7886 29.8524 1.0499 1.1669 23.7759 23.2616 40.3666 0.3151 0.0000 0.2326 62.2319 0.1040 642.4919 24.5941 44.8567 0.0000 29.3778 8.3400 15.3132 238.1590 59.2163 6.5095 0.0012 57.2992 10.4222 20.6022 8 8 8 6 6 6 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.13 -0.33 -0.24 0.00 0.00 0.36 -0.13 0.33 -0.24 0.00 0.00 -0.36 0.13 0.33 0.24 -0.13 -0.33 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.06 0.12 -0.32 -0.28 0.00 0.00 0.31 -0.12 0.32 -0.28 0.00 0.00 0.31 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