Gaussian 09 GINC-KIMIK2076 CBGUSER 000037714 EM64L-G09RevD.01 6-May-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 96.041 0 1 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9932.inp" -scrdir="/scratch/" chk=000037714.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 000037714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 4 4 5 5 6 6 6 5 7 7 15 7 5 6 8 9 10 11 12 13 14 1.4208 1.3641 1.3557 0.981 1.2223 1.5209 1.5181 1.0966 1.0966 1.0964 1.0965 1.0947 1.0945 1.0947 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 5 7 5 5 5 6 6 8 1 1 1 4 4 10 4 4 4 12 12 13 1 1 2 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 15 6 8 9 8 9 9 4 10 11 10 11 11 12 13 14 13 14 14 2 3 3 115.8081 111.9271 111.8467 109.6129 109.598 109.8166 109.8648 105.9287 108.8663 109.4191 109.472 110.0082 110.0126 109.0483 111.013 110.2795 111.0025 108.0618 108.3083 108.068 109.2339 126.6804 124.0857 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 7 7 7 5 5 15 15 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 10 11 2 3 1 3 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 14 179.998 59.7425 -59.7092 179.9849 0.0011 -179.9925 -0.0082 -179.3895 -59.4985 60.6521 -57.3437 62.5474 -177.3021 58.5137 178.4047 -61.4447 60.2929 -179.9705 -60.2329 -61.6361 58.1005 177.8381 -177.7634 -58.0267 61.7109 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 72 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1646 LenP2D= 6092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 5.88D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00488 0.00527 0.01417 0.02166 0.02277 0.03804 0.04656 0.04937 0.05470 0.05559 0.05658 0.08155 0.10228 0.10844 0.12036 0.13618 0.15177 0.15986 0.16001 0.16089 0.20327 0.22013 0.22502 0.24985 0.26191 0.29414 0.30926 0.33366 0.34060 0.34074 0.34079 0.34233 0.34279 0.34366 0.35969 0.48770 0.51742 0.52447 0.86191 RFO step: Lambda=-3.05335990D-07. 1 2 0.00061521 0.00000023 0.00000177 0.00000176 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.82933 2.59232 2.63064 1.87547 2.36661 2.88716 2.92001 2.08904 2.08904 2.08943 2.08942 2.08992 2.08610 2.08993 2.00797 1.88681 1.93807 1.90451 1.90445 1.92377 1.92380 1.86773 1.86160 1.89342 1.89350 1.96013 1.96013 1.89286 1.94458 1.92983 1.94452 1.87994 1.88233 1.87994 1.88332 2.21877 2.18109 -3.14094 1.02716 -1.02580 3.14115 0.00020 -3.14124 -0.00027 3.14103 -1.07012 1.06890 -1.01818 1.05385 -3.09031 1.01705 3.08909 -1.05508 1.05203 -3.14106 -1.05101 -1.06065 1.02944 3.11949 -3.11853 -1.02843 1.06162 0.00026 -0.00012 0.00002 -0.00007 -0.00012 -0.00002 0.00009 0.00007 0.00007 0.00001 0.00001 0.00004 0.00005 0.00004 0.00010 0.00012 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00059 -0.00021 0.00006 -0.00005 -0.00015 -0.00019 -0.00006 -0.00008 -0.00008 -0.00013 -0.00013 -0.00008 -0.00008 -0.00008 -0.00018 -0.00006 0.00010 0.00004 0.00002 -0.00006 -0.00006 -0.00004 -0.00007 -0.00026 -0.00026 0.00012 0.00011 0.00034 -0.00001 -0.00005 -0.00002 0.00002 0.00004 0.00002 0.00009 0.00017 -0.00025 0.00000 0.00005 -0.00006 0.00034 -0.00029 -0.00033 0.00028 -0.00007 -0.00037 0.00024 -0.00006 -0.00036 0.00025 -0.00007 -0.00037 0.00023 0.00000 -0.00002 -0.00004 -0.00007 -0.00009 -0.00011 0.00005 0.00003 0.00001 0.00042 -0.00012 0.00007 -0.00008 -0.00001 0.00002 0.00032 0.00026 0.00027 0.00011 0.00011 0.00018 0.00020 0.00017 0.00038 0.00074 0.00011 0.00004 0.00005 0.00006 0.00004 -0.00033 -0.00016 -0.00006 -0.00010 0.00001 -0.00001 0.00031 0.00019 -0.00015 0.00022 -0.00007 -0.00014 -0.00007 -0.00008 -0.00011 0.00019 -0.00009 0.00003 -0.00024 0.00003 0.00002 -0.00003 -0.00002 0.00027 0.00009 0.00049 0.00045 0.00027 0.00067 0.00010 -0.00007 0.00033 -0.00014 -0.00020 -0.00024 -0.00030 -0.00036 -0.00040 0.00004 -0.00002 -0.00006 0.00101 -0.00033 0.00013 -0.00013 -0.00015 -0.00016 0.00027 0.00018 0.00019 -0.00003 -0.00002 0.00009 0.00012 0.00009 0.00019 0.00068 0.00021 0.00007 0.00007 0.00000 -0.00001 -0.00037 -0.00023 -0.00033 -0.00036 0.00012 0.00010 0.00064 0.00018 -0.00019 0.00020 -0.00005 -0.00010 -0.00005 0.00001 0.00006 -0.00007 -0.00009 0.00008 -0.00030 0.00037 -0.00027 -0.00036 0.00026 0.00020 -0.00027 0.00073 0.00039 -0.00009 0.00092 0.00003 -0.00044 0.00056 -0.00014 -0.00022 -0.00027 -0.00037 -0.00045 -0.00051 0.00008 0.00001 -0.00005 2.83034 2.59198 2.63078 1.87534 2.36645 2.88700 2.92027 2.08922 2.08923 2.08940 2.08940 2.09002 2.08623 2.09002 2.00816 1.88749 1.93828 1.90458 1.90453 1.92378 1.92379 1.86737 1.86137 1.89309 1.89313 1.96025 1.96023 1.89350 1.94475 1.92964 1.94472 1.87989 1.88223 1.87989 1.88333 2.21883 2.18102 -3.14102 1.02724 -1.02610 3.14152 -0.00007 3.14158 -0.00001 3.14123 -1.07040 1.06963 -1.01779 1.05377 -3.08939 1.01708 3.08864 -1.05452 1.05189 -3.14128 -1.05129 -1.06103 1.02899 3.11898 -3.11844 -1.02843 1.06157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000051 0.002176 0.000615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.320713e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 4 4 5 5 6 6 6 5 7 7 15 7 5 6 8 9 10 11 12 13 14 1.4972 1.3718 1.3921 0.9925 1.2524 1.5278 1.5452 1.1055 1.1055 1.1057 1.1057 1.1059 1.1039 1.1059 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 5 7 5 5 5 6 6 8 1 1 1 4 4 10 4 4 4 12 12 13 1 1 2 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 15 6 8 9 8 9 9 4 10 11 10 11 11 12 13 14 13 14 14 2 3 3 115.0482 108.1064 111.043 109.1204 109.1172 110.224 110.2257 107.0133 106.662 108.4847 108.4893 112.3073 112.3072 108.4531 111.416 110.5713 111.4126 107.7128 107.8495 107.7126 107.9064 127.1263 124.9673 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 7 7 7 5 5 15 15 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 10 11 2 3 1 3 1 10 11 1 10 11 1 10 11 12 13 14 12 13 14 12 13 -179.9624 58.8518 -58.7741 179.9748 0.0113 180.0199 -0.0155 179.9677 -61.3136 61.2433 -58.3374 60.3813 -177.0618 58.2729 176.9916 -60.4515 60.2768 -179.9696 -60.2187 -60.771 58.9826 178.7335 -178.6784 -58.9248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.217491 0.000000 2.312353 2.278028 0.000000 2.393627 4.599827 4.224200 0.000000 1.420789 3.528528 2.729244 1.520946 0.000000 3.749668 5.961735 5.160259 1.518064 2.517179 0.000000 1.364132 1.355710 1.222320 3.660192 2.359465 4.870532 0.000000 2.625098 4.676483 4.628800 1.096618 2.153033 2.153095 3.920678 0.000000 2.634000 4.686949 4.630975 1.096594 2.152826 2.153689 3.927317 1.750756 0.000000 2.063165 3.871176 2.701603 2.157913 1.096426 2.762197 2.637860 2.504751 3.062965 0.000000 2.063851 3.871768 2.701811 2.157997 1.096464 2.771434 2.638443 3.062942 2.497372 1.785803 0.000000 4.077714 6.218089 5.195173 2.166691 2.782220 1.094661 5.058805 2.513171 3.070361 2.576309 3.142954 0.000000 4.545643 6.756533 6.171117 2.157386 3.466148 1.094530 5.768729 2.479565 2.479820 3.763094 3.769514 1.771787 0.000000 4.083474 6.226098 5.196661 2.166571 2.781597 1.094675 5.063826 3.069885 2.514215 3.127881 2.585798 1.774666 1.771867 0.000000 3.089709 0.980988 2.409237 5.482661 4.290653 6.782244 1.947704 5.594623 5.603817 4.515344 4.515830 6.976612 7.629798 6.984039 0.000000 8.3879162 1.1507262 1.0314842 -9.89839 -9.88885 -1.07180 -0.98991 -0.95802 -0.73363 -0.66055 -0.58289 -0.53611 -0.50472 -0.46350 -0.42567 -0.41896 -0.40017 -0.36799 -0.36238 -0.33710 -0.32789 -0.30141 -0.29774 -0.28394 -0.26365 -0.24669 -0.02236 0.02188 0.07810 0.08681 0.11988 0.12578 0.14449 0.15663 0.17625 0.18124 0.19357 0.20808 0.22288 0.23900 0.24026 0.25043 0.27189 0.27818 0.30105 0.30863 0.33610 0.34135 0.36802 0.37355 0.45040 0.47024 0.50677 0.59304 0.60482 0.63596 0.63889 0.72955 0.76640 0.78460 0.83642 0.83911 0.86828 0.90007 0.93853 0.95888 0.99593 1.03889 1.08463 1.10314 1.11519 1.16928 1.19846 1.33136 1.56500 1.61739 1.72461 22.33641 22.48016 22.58795 22.65416 41.44254 41.49353 41.50950 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 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 -18.81766 -18.81447 -18.76730 -10.07957 -9.95423 -9.89839 -9.88885 -1.07180 -0.98991 -0.95802 -0.73363 -0.66055 -0.58289 -0.53611 -0.50472 -0.46350 -0.42567 -0.41896 -0.40017 -0.36799 -0.36238 -0.33710 -0.32789 -0.30141 -0.29774 -0.28394 -0.26365 -0.24669 -0.02236 0.02188 0.07810 0.08681 0.11988 0.12578 0.14449 0.15663 0.17625 0.18124 0.19357 0.20808 0.22288 0.23900 0.24026 0.25043 0.27189 0.27818 0.30105 0.30863 0.33610 0.34135 0.36802 0.37355 0.45040 0.47024 0.50677 0.59304 0.60482 0.63596 0.63889 0.72955 0.76640 0.78460 0.83642 0.83911 0.86828 0.90007 0.93853 0.95888 0.99593 1.03889 1.08463 1.10314 1.11519 1.16928 1.19846 1.33136 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5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13227 0.85940 0.94940 0.85902 0.97969 1.20087 1.28508 0.11548 0.37230 0.45104 1.13226 0.85949 0.95230 0.85735 0.99749 1.19654 1.28879 0.18510 0.40264 0.51235 1.13248 0.85923 0.97337 0.83723 1.28746 1.05840 1.05941 0.43568 0.21901 0.39499 1.17423 0.81426 0.72677 0.59293 0.85415 0.89352 0.94143 0.04688 0.13164 0.21495 1.17434 0.81422 0.75085 0.58185 0.76822 0.86670 0.98551 0.01190 0.09326 0.20687 1.17420 0.81439 0.72559 0.67082 0.88951 0.91080 0.92840 0.16103 0.19124 0.21226 1.17444 0.81436 0.80734 0.10984 0.82915 0.85756 0.79947 0.09713 0.11855 0.15089 0.51617 0.26235 0.51628 0.26234 0.51764 0.26344 0.51762 0.26312 0.51457 0.27191 0.51439 0.25552 0.51458 0.27203 0.47668 0.13378 -0.7264 -0.0102 0.0007 0.7264 -31.6324 -49.1867 -40.8231 -1.5526 -0.0191 -0.0031 8.9150 -8.6393 -0.2757 -1.5526 -0.0191 -0.0031 63.6227 -4.2079 0.0233 -5.8882 -8.3987 -0.0471 7.3608 0.6860 0.0080 -0.0194 -961.7479 -185.4770 -55.7745 -1.2146 -0.3768 2.4075 0.0634 -0.0611 -0.0178 -245.5943 -202.0211 -35.9604 0.0280 -0.0444 0.9485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.234723 0.000000 2.350332 2.346178 0.000000 2.426446 4.648369 4.275193 0.000000 1.497217 3.620902 2.784671 1.527819 0.000000 3.818918 6.049976 5.245660 1.545201 2.533228 0.000000 1.371796 1.392076 1.252354 3.695334 2.421285 4.943178 0.000000 2.637090 4.701168 4.660447 1.105474 2.159343 2.188773 3.935354 0.000000 2.636496 4.699991 4.659567 1.105474 2.159302 2.188794 3.934515 1.777439 0.000000 2.124595 3.949609 2.733981 2.199811 1.105679 2.823408 2.682140 2.532892 3.099256 0.000000 2.124650 3.949090 2.732864 2.199805 1.105672 2.822842 2.681646 3.099301 2.533287 1.794146 0.000000 4.167296 6.332331 5.296291 2.204250 2.806345 1.105940 5.152033 2.554883 3.115440 2.645168 3.193876 0.000000 4.614786 6.840341 6.261795 2.192032 3.493947 1.103918 5.842919 2.529753 2.529411 3.833866 3.833194 1.784552 0.000000 4.166608 6.331111 5.294881 2.204209 2.805833 1.105943 5.150932 3.115406 2.555209 3.193992 2.643970 1.787742 1.784552 0.000000 3.092018 0.992457 2.419673 5.517258 4.352600 6.852105 1.944630 5.611028 5.609713 4.556008 4.555200 7.068581 7.700860 7.067119 0.000000 7.9743989 1.1193927 1.0003504 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1642 LenP2D= 6067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 6.40D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.204171305099 -382.178035217539 0.026136087560 -382.361371052916 -0.183335835377 -382.325948422772 0.035422630144 -382.407795333831 -0.081846911059 -382.436177792308 -0.028382458477 -382.436398795615 -0.000221003307 -382.436411294085 -0.000012498469 -382.436412915236 -0.000001621152 -382.436465651475 -0.000052736238 -382.436465669581 -0.000000018106 -382.436465677627 -0.000000008046 -382.436465688024 -0.000000010398 -382.436465690011 -0.000000001987 -382.436465690086 -0.000000000075 -382.436465690084 0.000000000002 -382.436465690091 -0.000000000006 -382.436465690 17 3.811990433493e+02 -1.516176254460e+03 4.428675654813e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.85771229e-01 -4.01756734e-03 2.67239678e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 0.022747723 -0.028982703 0.000008912 0.007422559 -0.030185245 -0.000066187 0.003492330 0.047269394 0.000043869 0.005422226 -0.008848164 0.000012124 -0.027523204 0.015546861 -0.000029550 -0.003482953 0.002485893 0.000074202 -0.006762037 -0.018296287 0.000039011 0.001512102 -0.003360334 -0.005652708 0.001383233 -0.003350715 0.005688482 0.000102404 0.006854613 -0.004074523 0.000175549 0.006824346 0.004041753 -0.001661128 0.004992143 -0.005402410 -0.005680557 -0.002432930 0.000014608 -0.001750330 0.005092287 0.005305034 0.004602084 0.006390842 -0.000002617 0.047269394 0.012025713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -382.442376509231 -382.442803103875 -0.000426594644 -382.442787950085 0.000015153790 -382.442807405751 -0.000019455666 -382.442807642739 -0.000000236988 -382.442848514238 -0.000040871499 -382.442848497761 0.000000016477 -382.442848547809 -0.000000050047 -382.442848552287 -0.000000004478 -382.442848555382 -0.000000003096 -382.442848555829 -0.000000000446 -382.442848555837 -0.000000000008 -382.442848555835 0.000000000002 -382.442848556 13 3.807368879832e+02 -1.505273153765e+03 4.377624023786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 402653184 MDV= 395611974 LenX= 395611974 LenY= 395604137 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= 3741 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 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 -18.818680 -18.817487 -18.769981 -10.079241 -9.962880 -9.906897 -9.896545 -1.052630 -0.971884 -0.943832 -0.729377 -0.649726 -0.574393 -0.537296 -0.488552 -0.452967 -0.425928 -0.412622 -0.397498 -0.363865 -0.363723 -0.333485 -0.329033 -0.305692 -0.304084 -0.281124 -0.265710 -0.245930 -0.031481 0.012821 0.061928 0.082593 0.108312 0.113503 0.129443 0.149091 0.166462 0.168546 0.181627 0.202062 0.217660 0.219231 0.244066 0.244314 0.268694 0.270792 0.300501 0.307914 0.328530 0.333503 0.365280 0.375231 0.435758 0.453445 0.475044 0.578343 0.604403 0.634340 0.636484 0.724664 0.761126 0.779921 0.828036 0.836959 0.859730 0.894555 0.936148 0.949012 0.985780 1.034292 1.072985 1.089314 1.105124 1.166696 1.184072 1.317216 1.572029 1.614189 1.705703 22.319816 22.472066 22.580778 22.637106 41.441238 41.485573 41.502329 29.116359 29.115761 29.117726 15.959535 15.959321 15.957839 15.957888 2.453264 2.695823 2.850958 1.475573 1.650315 1.846643 1.410928 1.968113 1.190914 2.451121 1.316539 1.406268 1.198627 2.083747 1.448221 1.771504 1.667524 1.186509 2.331452 2.254443 2.525528 2.586169 1.945411 1.792932 1.284976 1.349335 1.156317 2.177066 1.288316 1.402718 0.865967 1.499057 1.313228 1.554894 2.668072 0.981849 1.418573 1.256556 1.596902 1.302397 1.237370 1.786207 1.925067 1.830170 1.186863 2.508263 2.637724 3.322192 2.731925 2.359977 2.702067 2.320190 2.640447 2.904002 2.562704 2.708366 2.735011 2.899990 2.890511 3.083243 2.792748 2.952646 2.481700 2.575673 2.558975 2.661556 2.861926 2.664884 2.756641 4.869098 5.060514 5.213745 57.394059 57.407897 57.398756 57.376357 105.854368 105.846422 105.847777 3.807368879832D+02 PT229.600S Sat May 6 18:12:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.204563 -0.384310 -0.257266 -0.390744 -0.253733 -0.678238 0.241279 0.221483 0.221380 0.218916 0.219262 0.213512 0.230089 0.213396 0.389537 0.00000 -9.90690 -9.89654 -1.05263 -0.97188 -0.94383 -0.72938 -0.64973 -0.57439 -0.53730 -0.48855 -0.45297 -0.42593 -0.41262 -0.39750 -0.36386 -0.36372 -0.33349 -0.32903 -0.30569 -0.30408 -0.28112 -0.26571 -0.24593 -0.03148 0.01282 0.06193 0.08259 0.10831 0.11350 0.12944 0.14909 0.16646 0.16855 0.18163 0.20206 0.21766 0.21923 0.24407 0.24431 0.26869 0.27079 0.30050 0.30791 0.32853 0.33350 0.36528 0.37523 0.43576 0.45345 0.47504 0.57834 0.60440 0.63434 0.63648 0.72466 0.76113 0.77992 0.82804 0.83696 0.85973 0.89455 0.93615 0.94901 0.98578 1.03429 1.07299 1.08931 1.10512 1.16670 1.18407 1.31722 1.57203 1.61419 1.70570 22.31982 22.47207 22.58078 22.63711 41.44124 41.48557 41.50233 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 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 -18.81868 -18.81749 -18.76998 -10.07924 -9.96288 -9.90690 -9.89654 -1.05263 -0.97188 -0.94383 -0.72938 -0.64973 -0.57439 -0.53730 -0.48855 -0.45297 -0.42593 -0.41262 -0.39750 -0.36386 -0.36372 -0.33349 -0.32903 -0.30569 -0.30408 -0.28112 -0.26571 -0.24593 -0.03148 0.01282 0.06193 0.08259 0.10831 0.11350 0.12944 0.14909 0.16646 0.16855 0.18163 0.20206 0.21766 0.21923 0.24407 0.24431 0.26869 0.27079 0.30050 0.30791 0.32853 0.33350 0.36528 0.37523 0.43576 0.45345 0.47504 0.57834 0.60440 0.63434 0.63648 0.72466 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0.00063 -0.00487 -0.02964 -0.02026 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13239 0.85929 0.95567 0.88043 0.96821 1.17754 1.27538 0.14205 0.37948 0.45738 1.13236 0.85938 0.95810 0.87918 0.98983 1.16652 1.29001 0.20082 0.39957 0.51793 1.13255 0.85917 0.97635 0.85245 1.28195 1.03426 1.06100 0.44478 0.22941 0.40482 1.17427 0.81428 0.72600 0.60860 0.84451 0.88586 0.93899 0.04731 0.12839 0.20983 1.17447 0.81418 0.75240 0.61149 0.74045 0.84927 0.97896 0.02333 0.09456 0.20999 1.17425 0.81442 0.72374 0.68615 0.87872 0.90409 0.92179 0.16309 0.19569 0.21469 1.17455 0.81435 0.81060 0.13146 0.81596 0.84455 0.78219 0.08922 0.10983 0.16140 0.51186 0.26663 0.51186 0.26664 0.51263 0.26017 0.51263 0.26017 0.51011 0.27669 0.51050 0.25987 0.51011 0.27671 0.47494 0.14233 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.227813 -0.393716 -0.276739 -0.378053 -0.249107 -0.676622 0.265886 0.221509 0.221508 0.227198 0.227200 0.213203 0.229634 0.213185 0.382728 0.00000 -4.64330557e-01 5.12919987e-02 -2.74309856e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1802 0.1304 -0.0007 1.1874 -32.1036 -49.2174 -41.0118 -1.6251 0.0139 0.0240 8.6740 -8.4398 -0.2342 -1.6251 0.0139 0.0240 58.5341 -2.9641 -0.0305 -7.3727 -7.5625 0.0581 6.5912 1.0042 0.0018 0.0392 -994.1106 -192.4996 -56.4267 0.6139 -0.1063 5.5025 0.2653 -0.2970 0.1765 -254.0731 -208.1660 -36.9772 0.1260 -0.1226 1.7893 0 -382.4428486 2.084E-9 7.923E-5 6.4489107,-6.2747754,-0.1741353,-1.2081954,0.0103288,0.017844 C01 [X(C4H8O3)] -0.4643306 0.051292 -0.0002743 @ 0.000316393 -0.000040208 -0.000018758 0.000071592 0.000105944 -0.000021373 -0.000032938 -0.000112021 -0.000028877 0.000078713 0.000112374 -0.000005353 -0.000239619 0.000163666 -0.000013639 0.000001604 0.000017080 0.000002531 -0.000088543 0.000009066 0.000078834 0.000003790 -0.000071100 -0.000032297 0.000001767 -0.000067603 0.000037499 -0.000002634 -0.000025219 -0.000030096 0.000002852 -0.000031517 0.000036785 -0.000019719 0.000032513 -0.000020576 -0.000034431 -0.000032671 -0.000001763 -0.000022834 0.000030069 0.000020915 -0.000035994 -0.000090373 -0.000003831 96.041 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000037714 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.041 0 1 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26422.inp" -scrdir="/scratch/" chk=000037714-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 000037714 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000312 0.000080 0.003902 0.001281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.213996e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 304.3309804881 86 200 86 28 28 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.234724 0.000000 2.350333 2.346179 0.000000 2.426447 4.648370 4.275194 0.000000 1.497217 3.620902 2.784671 1.527820 0.000000 3.818919 6.049977 5.245661 1.545201 2.533229 0.000000 1.371796 1.392076 1.252354 3.695335 2.421286 4.943179 0.000000 2.637090 4.701169 4.660447 1.105474 2.159343 2.188773 3.935354 0.000000 2.636496 4.699991 4.659567 1.105475 2.159302 2.188795 3.934515 1.777440 0.000000 2.124595 3.949609 2.733981 2.199811 1.105678 2.823408 2.682141 2.532891 3.099256 0.000000 2.124650 3.949090 2.732865 2.199805 1.105672 2.822842 2.681646 3.099301 2.533287 1.794146 0.000000 4.167296 6.332332 5.296291 2.204250 2.806345 1.105941 5.152034 2.554883 3.115441 2.645168 3.193876 0.000000 4.614786 6.840342 6.261796 2.192032 3.493947 1.103918 5.842919 2.529753 2.529412 3.833866 3.833194 1.784552 0.000000 4.166608 6.331112 5.294882 2.204208 2.805833 1.105943 5.150933 3.115406 2.555209 3.193992 2.643970 1.787742 1.784552 0.000000 3.092019 0.992457 2.419673 5.517259 4.352600 6.852105 1.944630 5.611028 5.609713 4.556009 4.555201 7.068582 7.700861 7.067119 0.000000 C4H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:6,4,5,7,2,3,1/CRV:4.3,6.1/rA:15OOO1CCCC3HHHHHHHH/rB:;;;s1s4;s4;s1s2s3;s4;s4;s5;s5;s6;s6;s6;s2;/rC:;;;;;;;;;;;;;;; 7.9743971 1.1193924 1.0003501 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= 1711 NPrTT= 8686 LenC2= 1642 LenP2D= 6067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 6.40D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.215757785898 -382.158094173335 0.057663612563 -382.351580732378 -0.193486559043 -382.307006172899 0.044574559480 -382.421344863670 -0.114338690771 -382.442374314492 -0.021029450823 -382.442794622868 -0.000420308375 -382.442803141181 -0.000008518313 -382.442804002642 -0.000000861461 -382.442849658901 -0.000045656260 -382.442849640650 0.000000018251 -382.442849685863 -0.000000045213 -382.442849691913 -0.000000006049 -382.442849694951 -0.000000003038 -382.442849695059 -0.000000000108 -382.442849695066 -0.000000000007 -382.442849695066 0.000000000000 -382.442849695 17 3.807368739928e+02 -1.505273058605e+03 4.377623544286e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 402653184 MDV= 395611830 LenX= 395611830 LenY= 395603993 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7933316. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.38D-15 2.08D-09 XBig12= 6.54D+01 4.00D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-15 2.08D-09 XBig12= 5.71D+01 2.93D+00. 45 vectors produced by pass 2 Test12= 3.38D-15 2.08D-09 XBig12= 4.10D-01 1.41D-01. 45 vectors produced by pass 3 Test12= 3.38D-15 2.08D-09 XBig12= 1.57D-04 2.62D-03. 22 vectors produced by pass 4 Test12= 3.38D-15 2.08D-09 XBig12= 1.23D-08 1.71D-05. 3 vectors produced by pass 5 Test12= 3.38D-15 2.08D-09 XBig12= 1.36D-12 1.86D-07. 1 vectors produced by pass 6 Test12= 3.38D-15 2.08D-09 XBig12= 1.79D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 206 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.738 0.212 51.508 0.007 0.000 38.486 95.390 -1.749 100.654 0.016 -0.007 59.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT185.900S Sat May 6 18:13:57 2017 -18.81868 -18.81749 -18.76998 -10.07924 -9.96288 -9.90690 -9.89654 -1.05263 -0.97188 -0.94383 -0.72938 -0.64973 -0.57439 -0.53730 -0.48855 -0.45297 -0.42593 -0.41262 -0.39750 -0.36386 -0.36372 -0.33349 -0.32903 -0.30569 -0.30408 -0.28112 -0.26571 -0.24593 -0.03148 0.01282 0.06193 0.08259 0.10831 0.11350 0.12944 0.14909 0.16646 0.16855 0.18163 0.20206 0.21766 0.21923 0.24406 0.24431 0.26869 0.27079 0.30050 0.30791 0.32853 0.33350 0.36528 0.37523 0.43576 0.45345 0.47505 0.57834 0.60440 0.63434 0.63648 0.72466 0.76112 0.77992 0.82803 0.83695 0.85973 0.89456 0.93615 0.94901 0.98578 1.03429 1.07299 1.08931 1.10512 1.16670 1.18407 1.31722 1.57203 1.61419 1.70570 22.31982 22.47206 22.58078 22.63711 41.44124 41.48557 41.50233 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.227814 -0.393717 -0.276740 -0.378050 -0.249106 -0.676623 0.265883 0.221509 0.221508 0.227197 0.227200 0.213203 0.229635 0.213186 0.382731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O O C C C C -0.227814 -0.010986 -0.276740 0.064966 0.205291 -0.020600 0.265883 0.00000 4.65212942e-01 4.26035779e-02 -1.35214651e-04 7.27380014e+01 2.12382130e-01 5.15083415e+01 6.97823964e-03 -4.00050921e-04 3.84856085e+01 -5.3366 -1.5181 0.0008 0.0009 0.0011 15.8693 48.4988 77.2655 127.2448 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 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 47.7157 77.1932 127.2441 174.6883 216.3990 300.5899 329.8377 519.0931 520.1811 604.1013 700.0078 760.5842 856.0255 880.7562 902.7128 998.1327 1050.5093 1091.9212 1138.8213 1144.7489 1229.9165 1282.4100 1303.9494 1330.7481 1380.2269 1397.2001 1471.9269 1478.7697 1479.6959 1491.3760 1638.4168 2981.8924 3002.8398 3011.1323 3050.4502 3069.6600 3087.4763 3091.3713 3567.0966 2.5310 2.5644 4.3396 3.5398 1.1094 3.6841 4.6678 4.4320 1.0945 6.9125 11.1853 1.0773 6.2846 1.1521 1.8748 6.5920 2.8818 2.3216 2.2154 1.4645 1.2529 1.0994 1.3396 1.9738 1.6107 1.2365 1.0747 1.0585 1.0411 1.0897 9.0948 1.0361 1.0590 1.0584 1.1017 1.1044 1.0989 1.1059 1.0650 0.0034 0.0090 0.0414 0.0636 0.0306 0.1961 0.2992 0.7036 0.1745 1.4863 3.2293 0.3672 2.7133 0.5266 0.9001 3.8694 1.8738 1.6309 1.6929 1.1307 1.1167 1.0653 1.3420 2.0594 1.8079 1.4222 1.3719 1.3638 1.3430 1.4280 14.3845 5.4281 5.6262 5.6543 6.0402 6.1315 6.1720 6.2268 7.9845 0.0182 0.4053 1.0569 6.5041 0.0071 6.8497 16.3041 29.3231 154.6292 1.1561 33.2819 5.5149 10.0126 2.6768 14.9145 18.7060 18.6475 624.0000 4.0017 0.6588 0.6209 0.0246 23.7972 139.2140 18.9439 5.6959 2.1213 2.5200 13.7627 23.8993 328.4335 28.3899 3.7825 38.9701 1.9206 1.3170 38.6583 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