Gaussian 09 GINC-KIMIK2025 CBGUSER 000070610 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.0618 0 1 AuxInfo=1/0/N:10,8,6,5,9,7,3,4,2,1/CRV:5.3,6.3,8.1,9.1/rA:20OO1OO1CCC3CC3CHHHHHHHHHH/rB:;;;;s5;s1s2s5;s1;s3s4s6;s8;s5;s5;s6;s6;s8;s8;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10768.inp" -scrdir="/scratch/" chk=000070610.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 4 5 5 5 5 6 6 6 8 8 8 10 10 10 7 8 7 9 20 9 6 7 11 12 9 13 14 10 15 16 17 18 19 1.3666 1.4313 1.2231 1.3559 0.9809 1.2242 1.5239 1.5135 1.0964 1.0968 1.5088 1.0957 1.0956 1.5138 1.0958 1.0958 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 7 9 6 6 6 7 7 11 5 5 5 9 9 13 1 1 2 1 1 1 10 10 15 3 3 4 8 8 8 17 17 18 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 8 20 7 11 12 11 12 12 9 13 14 13 14 14 2 5 5 10 15 16 15 16 16 4 6 6 17 18 19 18 19 19 115.5165 111.923 113.1221 109.8255 109.5656 107.9929 107.8179 108.3886 111.2831 110.0299 109.9947 108.3224 108.4989 108.6462 125.7841 108.7725 125.4433 109.0167 109.4596 109.4637 109.7412 109.747 109.3984 123.3588 112.6767 123.9557 110.9586 110.6011 110.6049 108.8452 108.8485 106.8686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 8 8 7 7 7 20 20 7 7 7 11 11 11 12 12 12 6 6 11 11 12 12 5 5 13 13 14 14 1 1 1 15 15 15 16 16 16 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 8 8 8 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 5 10 15 16 4 6 9 13 14 9 13 14 9 13 14 1 2 1 2 1 2 3 4 3 4 3 4 17 18 19 17 18 19 17 18 19 -0.0013 -179.8881 -179.9941 -59.9484 59.9507 -0.3993 -179.3572 177.7112 57.638 -62.0177 -61.5594 178.3674 58.7117 57.3888 -62.6844 177.6599 -176.4414 3.6713 61.7945 -118.0928 -55.1278 124.985 179.9514 1.0007 -58.9702 122.079 58.8011 -120.1497 179.997 -59.1051 59.0925 60.1253 -178.9769 -60.7792 -60.1228 60.775 178.9727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 98 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 2971 LenP2D= 10351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.34D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00583 0.00590 0.00635 0.01281 0.02129 0.02263 0.03736 0.03833 0.04556 0.04630 0.04973 0.05329 0.05429 0.05504 0.05701 0.05817 0.09319 0.09379 0.10806 0.12987 0.13200 0.13574 0.15675 0.15998 0.16087 0.16680 0.20946 0.21927 0.22669 0.22789 0.24909 0.25224 0.25694 0.27651 0.30108 0.30479 0.31198 0.33418 0.33863 0.34049 0.34111 0.34155 0.34167 0.34193 0.34240 0.34792 0.35942 0.40887 0.50085 0.51435 0.57937 0.84737 0.93258 RFO step: Lambda=-1.15384474D-06. 1 2 0.00015064 0.00000002 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.63310 2.83187 2.36963 2.65041 1.88187 2.36435 2.90313 2.87307 2.08883 2.08829 2.86221 2.08882 2.08908 2.88125 2.08841 2.08839 2.08909 2.08518 2.08515 2.02717 1.90697 1.94532 1.93781 1.94084 1.90016 1.90127 1.83470 1.95314 1.94206 1.93920 1.89667 1.89677 1.83133 2.15164 1.92706 2.20448 1.86268 1.88823 1.88837 1.96711 1.96704 1.88742 2.12912 1.93453 2.21953 1.91550 1.93646 1.93645 1.89143 1.89148 1.89131 0.00269 -3.13695 3.14049 -1.02155 1.01935 0.00183 -3.13835 -3.10026 1.05726 -0.97650 -0.97859 -3.10426 1.14517 1.05771 -1.06796 -3.10171 -3.11461 0.02900 1.02519 -2.11439 -0.96663 2.17698 -3.12129 0.02181 -0.96976 2.17334 1.01391 -2.12617 3.14142 -1.05194 1.05152 1.07107 -3.12229 -1.01882 -1.07129 1.01854 3.12201 0.00030 -0.00019 -0.00004 0.00002 -0.00006 -0.00012 -0.00019 -0.00030 0.00001 -0.00003 -0.00032 -0.00002 0.00001 0.00001 -0.00005 -0.00005 -0.00013 -0.00007 -0.00007 -0.00001 -0.00012 0.00018 -0.00009 -0.00005 -0.00004 -0.00004 0.00003 0.00008 -0.00002 -0.00005 -0.00001 -0.00002 0.00001 -0.00003 0.00014 -0.00011 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00012 0.00022 -0.00010 0.00004 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00003 0.00004 0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00005 0.00003 0.00005 0.00000 0.00003 0.00003 0.00005 0.00003 0.00006 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00012 0.00083 -0.00036 0.00094 0.00012 -0.00040 0.00033 0.00001 0.00015 0.00009 0.00012 0.00024 -0.00006 -0.00046 0.00000 0.00000 0.00008 0.00019 0.00018 -0.00064 0.00083 0.00033 -0.00005 -0.00025 -0.00013 0.00063 -0.00058 0.00040 -0.00093 0.00035 0.00023 0.00054 -0.00063 -0.00015 -0.00015 0.00030 -0.00043 -0.00012 -0.00019 -0.00006 -0.00013 0.00089 -0.00093 0.00051 0.00042 0.00017 0.00012 0.00008 0.00004 0.00004 -0.00046 -0.00056 0.00054 0.00045 0.00007 0.00095 -0.00096 -0.00147 -0.01529 -0.01521 -0.01406 -0.01526 -0.01518 -0.01404 -0.01616 -0.01608 -0.01494 -0.00205 -0.00091 -0.00211 -0.00097 -0.00169 -0.00055 -0.01026 -0.01080 -0.01101 -0.01155 -0.01135 -0.01189 -0.00004 0.00019 -0.00026 0.00041 0.00064 0.00020 -0.00063 -0.00039 -0.00084 0.00009 -0.00122 0.00031 -0.00115 -0.00014 0.00038 -0.00038 -0.00003 -0.00018 -0.00014 -0.00009 -0.00029 0.00002 0.00043 -0.00001 -0.00001 -0.00008 -0.00025 -0.00024 0.00065 -0.00068 -0.00029 0.00001 0.00022 0.00008 -0.00065 0.00066 -0.00039 0.00093 -0.00038 -0.00027 -0.00058 0.00073 0.00013 0.00016 -0.00028 0.00062 0.00023 0.00029 -0.00009 -0.00001 -0.00098 0.00093 -0.00038 -0.00054 -0.00010 -0.00021 -0.00017 0.00000 0.00000 0.00049 0.00048 -0.00041 -0.00045 -0.00007 -0.00095 0.00084 0.00162 0.01501 0.01497 0.01372 0.01493 0.01489 0.01364 0.01589 0.01585 0.01460 0.00210 0.00117 0.00222 0.00129 0.00174 0.00081 0.01016 0.01099 0.01089 0.01172 0.01131 0.01214 0.00005 -0.00014 0.00022 -0.00058 -0.00078 -0.00041 0.00080 0.00061 0.00097 -0.00003 -0.00039 -0.00005 -0.00022 -0.00002 -0.00002 -0.00005 -0.00002 -0.00004 -0.00005 0.00003 -0.00005 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00006 -0.00006 0.00001 0.00015 0.00005 -0.00004 -0.00002 -0.00005 -0.00002 0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00010 -0.00003 0.00000 0.00002 0.00019 0.00011 0.00010 -0.00014 -0.00014 -0.00009 0.00000 0.00012 -0.00012 0.00007 -0.00009 -0.00009 0.00004 0.00004 0.00004 -0.00008 0.00012 0.00000 0.00000 0.00000 -0.00012 0.00015 -0.00028 -0.00024 -0.00034 -0.00033 -0.00029 -0.00040 -0.00027 -0.00023 -0.00033 0.00006 0.00027 0.00010 0.00031 0.00004 0.00025 -0.00010 0.00019 -0.00012 0.00017 -0.00004 0.00025 0.00000 0.00004 -0.00003 -0.00017 -0.00013 -0.00021 0.00017 0.00021 0.00013 2.63307 2.83148 2.36958 2.65019 1.88186 2.36433 2.90309 2.87305 2.08880 2.08824 2.86224 2.08877 2.08904 2.88122 2.08840 2.08837 2.08909 2.08512 2.08509 2.02719 1.90712 1.94537 1.93777 1.94081 1.90011 1.90125 1.83478 1.95314 1.94206 1.93917 1.89664 1.89673 1.83143 2.15162 1.92707 2.20450 1.86287 1.88834 1.88848 1.96697 1.96690 1.88733 2.12912 1.93465 2.21941 1.91558 1.93637 1.93636 1.89147 1.89152 1.89134 0.00262 -3.13683 3.14049 -1.02155 1.01935 0.00170 -3.13820 -3.10054 1.05702 -0.97684 -0.97892 -3.10455 1.14478 1.05744 -1.06818 -3.10204 -3.11455 0.02927 1.02529 -2.11407 -0.96659 2.17723 -3.12139 0.02200 -0.96988 2.17351 1.01387 -2.12592 3.14142 -1.05190 1.05149 1.07090 -3.12242 -1.01904 -1.07111 1.01876 3.12214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000317 0.000084 0.000541 0.000151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.365894e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 4 5 5 5 5 6 6 6 8 8 8 10 10 10 7 8 7 9 20 9 6 7 11 12 9 13 14 10 15 16 17 18 19 1.3934 1.4986 1.254 1.4025 0.9958 1.2512 1.5363 1.5204 1.1054 1.1051 1.5146 1.1054 1.1055 1.5247 1.1051 1.1051 1.1055 1.1034 1.1034 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 7 9 6 6 6 7 7 11 5 5 5 9 9 13 1 1 2 1 1 1 10 10 15 3 3 4 8 8 8 17 17 18 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 8 20 7 11 12 11 12 12 9 13 14 13 14 14 2 5 5 10 15 16 15 16 16 4 6 6 17 18 19 18 19 19 116.1485 109.2612 111.4585 111.0281 111.2018 108.8712 108.9345 105.1205 111.9066 111.2717 111.1081 108.6712 108.677 104.9274 123.28 110.4125 126.3074 106.7237 108.1875 108.1959 112.7074 112.7031 108.1413 121.9898 110.8404 127.1697 109.7502 110.9508 110.9505 108.3708 108.374 108.364 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 7 7 7 20 20 7 7 7 11 11 11 12 12 12 6 6 11 11 12 12 5 5 13 13 14 14 1 1 1 15 15 15 16 16 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 8 8 8 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 5 10 15 16 4 6 9 13 14 9 13 14 9 13 14 1 2 1 2 1 2 3 4 3 4 3 4 17 18 19 17 18 19 17 18 0.1543 -179.7342 179.9366 -58.5306 58.4044 0.1046 -179.814 -177.6319 60.5763 -55.9492 -56.069 -177.8608 65.6137 60.6025 -61.1893 -177.7149 -178.4541 1.6615 58.7389 -121.1455 -55.3841 124.7316 -178.8368 1.2498 -55.5632 124.5234 58.093 -121.8203 179.99 -60.2717 60.2478 61.3679 -178.8938 -58.3743 -61.3801 58.3582 -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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:10,8,6,5,9,7,3,4,2,1/CRV:5.3,6.3,8.1,9.1/rA:20OO1OO1CCC3CC3CHHHHHHHHHH/rB:;;;;s5;s1s2s5;s1;s3s4s6;s8;s5;s5;s6;s6;s8;s8;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.306162 0.000000 6.033349 5.145083 0.000000 4.976564 5.026885 2.272095 0.000000 2.343035 2.435922 3.716853 2.775444 0.000000 3.710746 2.851147 2.385886 2.416301 1.523875 0.000000 1.366637 1.223078 4.917547 4.282182 1.513542 2.534650 0.000000 1.431346 2.714967 7.272628 6.383079 3.677862 4.896773 2.366799 0.000000 4.844575 4.344767 1.355887 1.224163 2.503586 1.508834 3.864206 6.160028 0.000000 2.398420 4.204422 8.427661 7.226846 4.723923 6.106580 3.662848 1.513806 7.216351 0.000000 2.596059 3.101602 4.018731 2.743260 1.096381 2.158133 2.125570 3.945739 2.762136 4.808163 0.000000 2.541438 3.133973 3.991799 2.694389 1.096796 2.155134 2.123604 3.905571 2.725169 4.742490 1.778679 0.000000 4.002582 2.805341 2.636466 3.109883 2.160216 1.095698 2.771446 5.038110 2.125221 6.321446 3.066530 2.507633 0.000000 4.059165 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5.153167 2.141919 6.425403 3.113954 2.561427 0.000000 4.065860 2.757482 2.639956 3.174914 2.192141 1.105492 2.763071 5.124259 2.142094 6.415562 2.585173 3.113878 1.753132 0.000000 2.121522 2.699099 7.495569 6.952438 4.108572 5.123617 2.708372 1.105139 6.497151 2.201570 4.631613 4.272254 5.056371 5.316865 0.000000 2.121621 2.699374 7.502084 6.918645 4.105301 5.133917 2.707588 1.105127 6.487646 2.201507 4.268283 4.614973 5.379831 5.037896 1.789744 0.000000 3.399307 4.890833 9.485659 8.506787 5.793057 7.094170 4.585909 2.164708 8.319601 1.105497 5.904533 5.881637 7.277975 7.259717 2.551541 2.551549 0.000000 2.679464 4.667930 8.621489 7.358946 4.888815 6.319067 4.000251 2.178386 7.356354 1.103429 4.709896 4.999491 6.746733 6.511012 3.115276 2.549828 1.791252 0.000000 2.679252 4.667763 8.615717 7.390558 4.891431 6.310608 4.000703 2.178369 7.364611 1.103412 5.041298 4.684863 6.491707 6.729087 2.549983 3.115209 1.791274 1.789483 0.000000 6.880027 6.073607 0.995844 2.396922 4.490956 3.271290 5.771056 8.209201 1.969844 9.293561 4.671108 4.699565 3.540918 3.553562 8.365081 8.360900 10.274512 9.316703 9.320336 0.000000 4.0250812 0.4501919 0.4091474 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16530 LenC2= 2956 LenP2D= 10264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.69D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.603949323134 -534.695587126604 -0.091637803471 -534.775100278262 -0.079513151658 -534.279587439747 0.495512838515 -534.858133387362 -0.578545947615 -534.893269995230 -0.035136607868 -534.901287859958 -0.008017864728 -534.901460275585 -0.000172415628 -534.901465641933 -0.000005366348 -534.901466890671 -0.000001248738 -534.901485007209 -0.000018116538 -534.901484976649 0.000000030560 -534.901485070285 -0.000000093635 -534.901485087201 -0.000000016916 -534.901485093445 -0.000000006244 -534.901485093508 -0.000000000063 -534.901485093523 -0.000000000015 -534.901485093530 -0.000000000007 -534.901485094 18 5.331593344701e+02 -2.299832381330e+03 7.089280585115e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27387664. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46212025e-01 -9.93353622e-02 -2.47907769e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006065027 -0.018389770 0.000093772 0.010210188 0.043393073 -0.000428465 -0.014830725 0.027182931 -0.001830929 -0.006535503 -0.045953598 0.000622487 -0.001132993 0.000747075 -0.001756847 0.000507255 0.001475915 -0.000640875 -0.030780279 -0.030563339 0.001109675 0.030627407 0.007789076 -0.000546728 0.025641851 0.017263928 0.002584632 -0.003714049 -0.008408483 0.000062265 0.000325528 -0.007256090 0.001445156 0.000431167 -0.007350063 -0.000012996 -0.000562124 0.007858330 -0.001785915 -0.001164674 0.007833805 0.001268846 -0.000719833 0.007380538 -0.003303897 -0.000515969 0.007382844 0.003313815 0.005584439 0.003214401 -0.000132358 0.000978618 -0.002942903 0.005783070 0.000694556 -0.002916321 -0.005792758 -0.008979834 -0.007741348 -0.000051950 0.045953598 0.012944573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -534.910606692170 -534.911021417920 -0.000414725750 -534.911022642566 -0.000001224646 -534.911021842317 0.000000800249 -534.911025365243 -0.000003522926 -534.911054737244 -0.000029372001 -534.911054781087 -0.000000043843 -534.911054779475 0.000000001612 -534.911054808006 -0.000000028531 -534.911054812846 -0.000000004840 -534.911054812928 -0.000000000082 -534.911054812941 -0.000000000013 -534.911054812945 -0.000000000004 -534.911054813 13 5.324995953717e+02 -2.282315829714e+03 7.006545592013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27386023. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 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 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 -18.815618 -18.807700 -18.774054 -18.764710 -10.045426 -10.032905 -9.960090 -9.926438 -9.923875 -9.898946 -1.022415 -1.010150 -0.942512 -0.932820 -0.743860 -0.707297 -0.649575 -0.582308 -0.544983 -0.504934 -0.473102 -0.452519 -0.433323 -0.425755 -0.410029 -0.404547 -0.396452 -0.361142 -0.356904 -0.355880 -0.344094 -0.337167 -0.326227 -0.312813 -0.303601 -0.282071 -0.259785 -0.242099 -0.230207 -0.058517 -0.047636 0.032466 0.051400 0.080236 0.091141 0.105880 0.112719 0.142158 0.149217 0.155074 0.161105 0.168754 0.174147 0.179403 0.184741 0.186647 0.201357 0.224982 0.247986 0.248970 0.259649 0.266619 0.269067 0.272412 0.297823 0.299088 0.311453 0.359263 0.369143 0.372301 0.392200 0.420266 0.422163 0.439486 0.465661 0.494535 0.512325 0.519682 0.573166 0.618701 0.634909 0.650039 0.698955 0.701776 0.754222 0.772981 0.801792 0.810735 0.832614 0.857108 0.879831 0.898134 0.912822 0.928037 0.949578 1.021828 1.033064 1.053616 1.058879 1.074515 1.082107 1.115310 1.126136 1.252049 1.267645 1.410425 1.555615 1.636874 1.675776 1.732000 22.356382 22.416493 22.487587 22.579413 22.613242 22.651145 41.445544 41.499547 41.519170 41.538759 29.116129 29.115669 29.117262 29.117192 15.958002 15.957348 15.959818 15.955931 15.955785 15.956590 2.510475 2.486115 2.855393 2.812790 1.497631 1.533978 1.621153 1.674151 1.771426 1.753368 1.397184 1.057092 1.106070 2.252288 2.114323 1.921620 1.371239 1.294368 1.520855 1.635981 1.458784 2.142930 1.201742 1.399318 2.127871 2.408525 2.249627 2.392357 2.471417 2.250625 2.285376 1.630110 2.129445 1.289054 1.162603 1.134172 1.268258 2.582948 1.286737 1.360876 1.131006 1.531952 1.354699 1.566635 1.173928 1.431594 2.203363 1.731725 1.095975 1.326115 1.594393 1.406523 1.171323 1.511573 1.731706 1.657140 1.201911 1.938202 2.407708 1.152549 2.610558 1.685782 2.007385 2.604072 2.872814 2.314632 3.100290 2.311102 2.538979 2.437025 2.693160 2.309001 2.706646 2.321634 2.795718 2.632445 2.635930 2.739008 2.677951 2.995287 3.010914 2.803384 2.906400 2.946975 3.077351 2.752984 2.722632 2.503904 2.463980 2.629438 2.605789 2.838246 2.757874 2.760685 2.798134 2.913875 4.804673 5.050484 5.187274 5.327972 57.405410 57.403902 57.404589 57.400777 57.382553 57.377316 105.854713 105.849514 105.843847 105.841547 5.324995953717D+02 PT783S Fri Jun 9 03:08:48 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C H H H H H H H H H H -0.227787 -0.219225 -0.391260 -0.222740 -0.500503 -0.480470 0.231139 -0.235632 0.170323 -0.682041 0.261841 0.261207 0.264814 0.266664 0.224191 0.224258 0.215583 0.229615 0.229525 0.380497 0.00000 -10.03291 -9.96009 -9.92644 -9.92388 -9.89895 -1.02242 -1.01015 -0.94251 -0.93282 -0.74386 -0.70730 -0.64958 -0.58231 -0.54498 -0.50493 -0.47310 -0.45252 -0.43332 -0.42575 -0.41003 -0.40455 -0.39645 -0.36114 -0.35690 -0.35588 -0.34409 -0.33717 -0.32623 -0.31281 -0.30360 -0.28207 -0.25978 -0.24210 -0.23021 -0.05852 -0.04764 0.03247 0.05140 0.08024 0.09114 0.10588 0.11272 0.14216 0.14922 0.15507 0.16111 0.16875 0.17415 0.17940 0.18474 0.18665 0.20136 0.22498 0.24799 0.24897 0.25965 0.26662 0.26907 0.27241 0.29782 0.29909 0.31145 0.35926 0.36914 0.37230 0.39220 0.42027 0.42216 0.43949 0.46566 0.49453 0.51233 0.51968 0.57317 0.61870 0.63491 0.65004 0.69895 0.70178 0.75422 0.77298 0.80179 0.81074 0.83261 0.85711 0.87983 0.89813 0.91282 0.92804 0.94958 1.02183 1.03306 1.05362 1.05888 1.07451 1.08211 1.11531 1.12614 1.25205 1.26765 1.41043 1.55561 1.63687 1.67578 1.73200 22.35638 22.41649 22.48759 22.57941 22.61324 22.65114 41.44554 41.49955 41.51917 41.53876 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 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 -18.81562 -18.80770 -18.77405 -18.76471 -10.04543 -10.03291 -9.96009 -9.92644 -9.92388 -9.89895 -1.02242 -1.01015 -0.94251 -0.93282 -0.74386 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H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13242 0.85925 0.95303 0.89826 0.97484 1.18195 1.25425 0.14982 0.38977 0.46894 1.13254 0.85916 0.97634 0.85820 1.31292 1.05096 1.01180 0.44690 0.21455 0.38327 1.13238 0.85936 0.95524 0.89025 0.98941 1.18685 1.26618 0.20196 0.41540 0.51564 1.13255 0.85916 0.97789 0.85405 1.30735 1.05327 1.01289 0.44937 0.21262 0.37642 1.17421 0.81421 0.72427 0.65215 0.84016 0.90553 0.95019 0.07639 0.12726 0.23354 1.17421 0.81424 0.72665 0.63304 0.83964 0.90696 0.95117 0.06596 0.11981 0.23760 1.17467 0.81397 0.80720 0.24708 0.86419 0.85009 0.71271 0.03758 0.06186 0.17717 1.17444 0.81422 0.75087 0.60128 0.69663 0.89810 0.97820 0.02598 0.09311 0.19578 1.17472 0.81395 0.81126 0.24240 0.86240 0.84759 0.70175 0.10033 0.07646 0.18373 1.17422 0.81437 0.72613 0.68253 0.89371 0.89070 0.93652 0.16416 0.15756 0.23124 0.50383 0.22944 0.50451 0.23143 0.50351 0.22619 0.50278 0.22340 0.51300 0.25792 0.51300 0.25785 0.50703 0.28074 0.50857 0.26037 0.50859 0.26051 0.47286 0.14904 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C H H H H H H H H H H -0.262521 -0.246637 -0.412659 -0.235573 -0.497904 -0.469294 0.253485 -0.228624 0.185409 -0.671144 0.266736 0.264064 0.270304 0.273826 0.229086 0.229157 0.212235 0.231061 0.230899 0.378096 0.00000 4.26712488e-01 -9.93447344e-02 -4.16793089e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0846 -0.2525 -0.1059 1.1186 -42.7744 -70.6819 -56.7494 -3.6009 0.1352 0.3847 13.9608 -13.9467 -0.0141 -3.6009 0.1352 0.3847 -27.5378 0.4610 -0.5515 8.2229 6.3878 -0.0714 -5.2174 1.4186 -0.7889 -1.5115 -2177.6333 -370.0721 -77.0357 45.4438 3.5097 -4.9042 3.7411 7.0520 2.5455 -601.5177 -477.4249 -63.5279 5.4910 4.0066 8.4305 0 -534.9110548 6.566E-9 1.468E-4 10.3795341,-10.3690236,-0.0105105,-2.6771856,0.1005287,0.2860381 C01 [X(C6H10O4)] 0.4267125 -0.0993447 -0.0416793 @ 0.000448525 -0.000051749 -0.000026974 -0.000037846 -0.000040903 0.000070625 -0.000152556 -0.000029423 -0.000034478 0.000001370 0.000123606 0.000062679 0.000160560 0.000509896 -0.000070967 -0.000176086 -0.000516581 -0.000031306 -0.000404384 -0.000117338 -0.000053856 -0.000256239 -0.000105819 0.000003639 0.000264672 0.000216886 -0.000069871 0.000078479 -0.000000667 -0.000004093 -0.000059332 0.000020050 0.000026908 0.000004990 0.000002801 0.000033532 -0.000009356 0.000016135 0.000038657 0.000048216 -0.000020374 0.000036853 0.000022899 0.000002542 0.000071120 0.000030013 -0.000002767 -0.000060890 -0.000108998 -0.000086521 -0.000002876 0.000033052 0.000047873 -0.000051354 0.000029127 0.000054790 0.000043285 0.000082894 -0.000022436 0.000019364 136.0618 AuxInfo=1/0/N:10,8,6,5,9,7,3,4,2,1/CRV:5.3,6.3,8.1,9.1/rA:20OO1OO1CCC3CC3CHHHHHHHHHH/rB:;;;;s5;s1s2s5;s1;s3s4s6;s8;s5;s5;s6;s6;s8;s8;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000070610 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:10,8,6,5,9,7,3,4,2,1/CRV:5.3,6.3,8.1,9.1/rA:20OO1OO1CCC3CC3CHHHHHHHHHH/rB:;;;;s5;s1s2s5;s1;s3s4s6;s8;s5;s5;s6;s6;s8;s8;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21140.inp" -scrdir="/scratch/" chk=000070610-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000510 0.000147 0.190586 0.038209 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.325506e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 514.2506119745 120 280 120 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:10,8,6,5,9,7,3,4,2,1/CRV:5.3,6.3,8.1,9.1/rA:20OO1OO1CCC3CC3CHHHHHHHHHH/rB:;;;;s5;s1s2s5;s1;s3s4s6;s8;s5;s5;s6;s6;s8;s8;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.330539 0.000000 6.115440 5.134057 0.000000 5.155197 5.131641 2.322018 0.000000 2.393890 2.478224 3.765226 2.875912 0.000000 3.752186 2.856017 2.402639 2.479782 1.536273 0.000000 1.393376 1.253953 4.928339 4.382958 1.520361 2.525974 0.000000 1.498559 2.757900 7.382026 6.617589 3.788224 4.980302 2.455113 0.000000 4.921219 4.359860 1.402535 1.251158 2.527939 1.514616 3.874645 6.281686 0.000000 2.425967 4.246245 8.541057 7.451090 4.802654 6.174415 3.722740 1.524690 7.328068 0.000000 2.639987 3.174076 4.078575 2.785273 1.105362 2.191034 2.149521 4.059786 2.767783 4.876358 0.000000 2.615327 3.192050 4.093360 2.861840 1.105074 2.193007 2.150125 4.045004 2.805344 4.848565 1.755071 0.000000 4.077528 2.840420 2.620524 3.187703 2.194102 1.105357 2.801526 5.153168 2.141918 6.425403 3.113955 2.561427 0.000000 4.065860 2.757482 2.639956 3.174914 2.192141 1.105492 2.763071 5.124258 2.142094 6.415562 2.585174 3.113878 1.753132 0.000000 2.121522 2.699099 7.495569 6.952438 4.108572 5.123618 2.708372 1.105140 6.497151 2.201571 4.631614 4.272254 5.056371 5.316865 0.000000 2.121620 2.699374 7.502085 6.918645 4.105301 5.133916 2.707587 1.105126 6.487645 2.201507 4.268283 4.614973 5.379831 5.037896 1.789743 0.000000 3.399307 4.890833 9.485659 8.506787 5.793056 7.094171 4.585909 2.164709 8.319601 1.105498 5.904533 5.881638 7.277975 7.259717 2.551541 2.551549 0.000000 2.679463 4.667931 8.621489 7.358946 4.888815 6.319067 4.000251 2.178386 7.356354 1.103429 4.709896 4.999491 6.746733 6.511012 3.115277 2.549828 1.791252 0.000000 2.679252 4.667763 8.615718 7.390559 4.891431 6.310608 4.000703 2.178369 7.364611 1.103412 5.041299 4.684864 6.491707 6.729087 2.549984 3.115208 1.791274 1.789483 0.000000 6.880026 6.073607 0.995843 2.396922 4.490956 3.271289 5.771056 8.209201 1.969843 9.293560 4.671108 4.699564 3.540917 3.553561 8.365081 8.360899 10.274512 9.316703 9.320336 0.000000 C6H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:10,8,6,5,9,7,3,4,2,1/CRV:5.3,6.3,8.1,9.1/rA:20OO1OO1CCC3CC3CHHHHHHHHHH/rB:;;;;s5;s1s2s5;s1;s3s4s6;s8;s5;s5;s6;s6;s8;s8;s10;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;; 4.0250805 0.4501918 0.4091473 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= 3240 NPrTT= 16530 LenC2= 2956 LenP2D= 10264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.69D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.617134929028 -534.701532505685 -0.084397576657 -534.761098793939 -0.059566288254 -534.292102896312 0.468995897627 -534.876011836263 -0.583908939951 -534.897549230394 -0.021537394131 -534.910799659808 -0.013250429414 -534.910996370725 -0.000196710917 -534.911002198949 -0.000005828225 -534.911010843606 -0.000008644657 -534.911057220037 -0.000046376431 -534.911057189129 0.000000030908 -534.911057277587 -0.000000088458 -534.911057295037 -0.000000017450 -534.911057301856 -0.000000006819 -534.911057302121 -0.000000000266 -534.911057302128 -0.000000000007 -534.911057302126 0.000000000003 -534.911057302 18 5.324995966746e+02 -2.282315817989e+03 7.006545520381e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27386223. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27377304. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.01D-15 1.59D-09 XBig12= 1.18D+02 4.89D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.01D-15 1.59D-09 XBig12= 5.57D+01 1.52D+00. 60 vectors produced by pass 2 Test12= 5.01D-15 1.59D-09 XBig12= 2.47D-01 6.85D-02. 60 vectors produced by pass 3 Test12= 5.01D-15 1.59D-09 XBig12= 1.55D-04 1.37D-03. 34 vectors produced by pass 4 Test12= 5.01D-15 1.59D-09 XBig12= 1.11D-08 1.13D-05. 4 vectors produced by pass 5 Test12= 5.01D-15 1.59D-09 XBig12= 1.48D-12 1.56D-07. 1 vectors produced by pass 6 Test12= 5.01D-15 1.59D-09 XBig12= 4.03D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 279 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.756 3.083 76.950 0.006 0.189 52.150 129.056 9.505 165.617 0.076 0.566 81.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT439.800S Fri Jun 9 03:10:48 2017 -18.81562 -18.80770 -18.77405 -18.76471 -10.04543 -10.03290 -9.96009 -9.92644 -9.92387 -9.89895 -1.02241 -1.01015 -0.94251 -0.93282 -0.74386 -0.70730 -0.64958 -0.58231 -0.54498 -0.50493 -0.47310 -0.45252 -0.43332 -0.42575 -0.41003 -0.40455 -0.39645 -0.36114 -0.35690 -0.35588 -0.34409 -0.33717 -0.32623 -0.31281 -0.30360 -0.28207 -0.25978 -0.24210 -0.23021 -0.05852 -0.04764 0.03247 0.05140 0.08024 0.09114 0.10588 0.11272 0.14216 0.14922 0.15508 0.16110 0.16875 0.17415 0.17940 0.18474 0.18665 0.20136 0.22498 0.24799 0.24898 0.25965 0.26662 0.26907 0.27241 0.29783 0.29909 0.31145 0.35926 0.36914 0.37230 0.39220 0.42027 0.42217 0.43949 0.46566 0.49454 0.51233 0.51968 0.57317 0.61870 0.63491 0.65004 0.69895 0.70178 0.75422 0.77298 0.80179 0.81074 0.83261 0.85711 0.87983 0.89813 0.91282 0.92804 0.94958 1.02183 1.03306 1.05362 1.05888 1.07452 1.08211 1.11531 1.12614 1.25205 1.26765 1.41043 1.55561 1.63687 1.67577 1.73200 22.35638 22.41649 22.48759 22.57941 22.61324 22.65115 41.44555 41.49955 41.51917 41.53876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C H H H H H H H H H H -0.262528 -0.246646 -0.412658 -0.235576 -0.497904 -0.469285 0.253506 -0.228632 0.185408 -0.671145 0.266734 0.264061 0.270300 0.273823 0.229087 0.229159 0.212234 0.231064 0.230900 0.378096 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.262528 -0.246646 -0.034561 -0.235576 0.032891 0.074838 0.253506 0.229614 0.185408 0.003054 0.00000 -4.28453077e-01 -9.16327357e-02 4.15165785e-02 1.02756436e+02 3.08322250e+00 7.69499435e+01 5.97546393e-03 1.89464231e-01 5.21498029e+01 -29.5016 -13.6921 -3.5166 0.0004 0.0006 0.0008 7.1973 35.2274 53.6870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.1782 30.9229 53.5755 75.6228 80.9269 147.1188 184.3000 233.5700 251.2263 314.7515 372.2826 495.5441 499.1144 543.4598 566.7215 635.6791 679.2323 786.6336 797.1109 804.7801 876.5694 921.2471 1019.3286 1021.3326 1045.6065 1099.3929 1114.3179 1135.8361 1141.9694 1151.4561 1240.6849 1247.6495 1265.1252 1308.9059 1355.9712 1385.3332 1399.5304 1437.8990 1445.8629 1463.1954 1473.6654 1486.4303 1635.2731 1665.9752 2994.7695 3009.3906 3016.0462 3023.0289 3058.6674 3068.1298 3080.1800 3091.3680 3107.1870 3515.9875 5.9244 3.3718 2.9487 2.4112 3.7535 2.1001 4.9082 7.2767 1.2493 6.2758 3.7776 2.2172 2.6409 2.5969 5.6165 1.3188 6.0174 1.5818 1.1102 3.8470 4.5680 4.7919 2.3338 2.2801 2.7521 2.7525 2.2521 1.4665 2.9020 1.2159 1.5086 1.1352 1.1100 1.9639 1.4282 1.9856 1.2766 1.0954 1.0930 1.0404 1.0599 1.0690 9.8850 8.1674 1.0358 1.0581 1.0634 1.0603 1.0982 1.1067 1.0993 1.0985 1.1027 1.0640 0.0024 0.0019 0.0050 0.0081 0.0145 0.0268 0.0982 0.2339 0.0465 0.3663 0.3085 0.3208 0.3876 0.4519 1.0628 0.3140 1.6357 0.5767 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