Gaussian 09 GINC-KIMIK2032 CBGUSER 000128159 EM64L-G09RevD.01 3-Jul-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 136.0618 0 1 AuxInfo=1/0/N:10,7,5,6,8,9,1,3,2,4/CRV:2.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s5;s2s4s6;s7;s5;s5;s7;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28019.inp" -scrdir="/scratch/" chk=000128159.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 000128159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 10 10 10 8 17 9 18 8 9 6 8 11 12 7 9 10 13 14 15 16 1.3598 0.9811 1.3529 0.981 1.2233 1.2207 1.5045 1.5153 1.0966 1.0942 1.3452 1.4807 1.4957 1.089 1.0917 1.095 1.0942 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 8 9 6 6 6 8 8 11 5 5 7 6 6 10 1 1 3 2 2 4 7 7 7 14 14 15 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 17 18 8 11 12 11 12 12 7 9 9 10 13 13 3 5 5 4 6 6 14 15 16 15 16 16 111.8411 112.0078 111.0687 109.811 111.8285 108.2041 108.98 106.7926 122.4578 116.142 121.3359 128.2409 118.7345 113.021 122.8889 111.1659 125.9413 124.8267 110.6754 124.3662 113.8145 109.3775 109.8081 107.241 108.3627 108.0592 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 17 17 18 18 8 8 11 11 12 12 6 6 11 11 12 12 5 5 9 9 5 5 7 7 6 6 6 13 13 13 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 9 9 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 3 5 4 6 7 9 7 9 7 9 1 3 1 3 1 3 10 13 10 13 2 4 2 4 14 15 16 14 15 16 0.2657 179.5847 -1.9047 -177.878 -90.059 87.0599 150.2961 -32.5849 31.9306 -150.9504 179.0598 -1.6465 -60.3412 118.9525 55.4265 -125.2798 -3.026 177.7127 -179.9978 0.7409 148.8493 -27.1462 -33.9968 150.0076 8.3087 128.2202 -113.3578 -172.3951 -52.4835 65.9384 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 83 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2794 LenP2D= 10069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.65D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00301 0.00528 0.00710 0.01550 0.01783 0.02162 0.02193 0.03013 0.03954 0.04996 0.06089 0.06422 0.07011 0.07419 0.10145 0.13778 0.14265 0.15973 0.16047 0.16105 0.16135 0.16193 0.21211 0.22232 0.24176 0.24996 0.25137 0.25416 0.26346 0.29503 0.31121 0.32358 0.33606 0.34068 0.34255 0.34298 0.34432 0.34726 0.35231 0.38556 0.47913 0.51255 0.51572 0.53818 0.57532 0.90852 0.94347 RFO step: Lambda=-6.14327003D-08. 1 2 3 0.00186659 0.00000182 0.00000000 0.00000097 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.65480 1.88155 2.65614 1.87852 2.35829 2.37895 2.86439 2.87851 2.08905 2.09092 2.58474 2.80605 2.84103 2.07400 2.08430 2.09465 2.08859 1.90414 1.88964 1.98973 1.91267 1.95306 1.87550 1.87196 1.85444 2.17140 2.00663 2.10501 2.19905 2.04502 2.03880 2.12875 1.91521 2.23921 2.11055 1.98955 2.18307 1.97433 1.91055 1.93545 1.87134 1.89961 1.86854 -0.02075 3.12426 -0.01045 3.13459 -1.19150 1.93237 2.98914 -0.17017 0.93672 -2.22260 -3.13678 0.00851 -1.01356 2.13173 0.97409 -2.16380 0.00632 3.11981 -3.11661 -0.00311 -3.13298 0.01223 -0.00838 3.13683 -0.30724 1.77832 -2.44708 2.86236 -1.33526 0.72253 -0.00005 0.00001 -0.00006 0.00001 0.00009 0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00005 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00008 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00005 -0.00002 0.00003 0.00010 -0.00014 -0.00002 0.00005 0.00016 -0.00001 -0.00002 -0.00009 0.00004 0.00005 0.00003 0.00004 -0.00007 0.00004 0.00002 -0.00006 0.00006 -0.00003 -0.00003 0.00010 -0.00007 -0.00003 -0.00004 0.00007 -0.00005 -0.00002 0.00000 0.00062 0.00067 0.00147 0.00157 0.00138 0.00148 0.00139 0.00149 -0.00030 -0.00028 -0.00031 -0.00029 -0.00026 -0.00025 0.00008 -0.00021 -0.00002 -0.00032 0.00131 0.00136 0.00141 0.00145 -0.00106 -0.00109 -0.00121 -0.00077 -0.00080 -0.00092 -0.00008 0.00002 -0.00011 0.00002 0.00009 0.00007 -0.00004 0.00001 0.00003 0.00002 -0.00003 0.00010 0.00006 0.00001 0.00000 0.00002 0.00003 -0.00012 0.00006 -0.00004 -0.00002 0.00014 -0.00006 0.00007 -0.00008 0.00009 -0.00014 0.00005 0.00001 0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00004 0.00006 -0.00010 -0.00003 0.00003 -0.00003 0.00006 -0.00002 0.00000 -0.00045 -0.00034 -0.00013 -0.00021 0.00058 0.00058 0.00071 0.00071 0.00074 0.00074 -0.00218 -0.00206 -0.00229 -0.00217 -0.00238 -0.00226 -0.00003 -0.00011 -0.00004 -0.00011 -0.00013 -0.00021 -0.00013 -0.00021 0.00028 0.00035 0.00036 0.00036 0.00043 0.00043 -0.00012 0.00002 -0.00018 0.00001 0.00009 0.00005 0.00000 0.00003 0.00003 0.00002 -0.00005 0.00014 0.00005 0.00002 -0.00001 0.00007 0.00000 -0.00009 0.00016 -0.00018 -0.00005 0.00019 0.00010 0.00006 -0.00010 0.00000 -0.00010 0.00010 0.00003 0.00005 -0.00010 0.00010 -0.00002 -0.00008 0.00010 0.00003 -0.00013 0.00007 -0.00004 -0.00005 0.00002 0.00005 -0.00005 -0.00047 -0.00034 0.00050 0.00046 0.00205 0.00215 0.00209 0.00219 0.00213 0.00223 -0.00248 -0.00235 -0.00260 -0.00246 -0.00265 -0.00251 0.00005 -0.00032 -0.00006 -0.00043 0.00118 0.00115 0.00128 0.00124 -0.00078 -0.00074 -0.00085 -0.00042 -0.00038 -0.00049 2.65468 1.88157 2.65596 1.87853 2.35838 2.37901 2.86439 2.87855 2.08907 2.09093 2.58469 2.80618 2.84108 2.07401 2.08429 2.09472 2.08859 1.90405 1.88980 1.98955 1.91262 1.95325 1.87559 1.87202 1.85434 2.17141 2.00653 2.10512 2.19908 2.04507 2.03871 2.12885 1.91519 2.23914 2.11065 1.98958 2.18294 1.97440 1.91051 1.93540 1.87136 1.89966 1.86849 -0.02122 3.12392 -0.00996 3.13505 -1.18945 1.93452 2.99123 -0.16799 0.93885 -2.22036 -3.13926 0.00616 -1.01616 2.12927 0.97145 -2.16631 0.00636 3.11949 -3.11667 -0.00354 -3.13180 0.01338 -0.00710 3.13808 -0.30802 1.77758 -2.44793 2.86194 -1.33564 0.72204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000021 0.008070 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.837205e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 5 5 5 5 6 6 7 7 10 10 10 8 17 9 18 8 9 6 8 11 12 7 9 10 13 14 15 16 1.4049 0.9957 1.4056 0.9941 1.248 1.2589 1.5158 1.5232 1.1055 1.1065 1.3678 1.4849 1.5034 1.0975 1.103 1.1084 1.1052 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 8 9 6 6 6 8 8 11 5 5 7 6 6 10 1 1 3 2 2 4 7 7 7 14 14 15 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 17 18 8 11 12 11 12 12 7 9 9 10 13 13 3 5 5 4 6 6 14 15 16 15 16 16 109.0993 108.2683 114.0033 109.5879 111.902 107.458 107.2556 106.2518 124.4122 114.9715 120.6085 125.9961 117.1709 116.8148 121.9686 109.7336 128.2975 120.9259 113.9929 125.0809 113.1209 109.4666 110.8931 107.22 108.8397 107.0593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 17 17 18 18 8 8 11 11 12 12 6 6 11 11 12 12 5 5 9 9 5 5 7 7 6 6 6 13 13 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 9 9 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 3 5 4 6 7 9 7 9 7 9 1 3 1 3 1 3 10 13 10 13 2 4 2 4 14 15 16 14 15 -1.1888 179.0071 -0.5989 179.599 -68.268 110.7165 171.2653 -9.7502 53.6701 -127.3454 -179.7242 0.4875 -58.0726 122.1392 55.8115 -123.9768 0.3619 178.7519 -178.5684 -0.1785 -179.5067 0.7008 -0.4801 179.7273 -17.6038 101.8901 -140.2072 164.0012 -76.5049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:10,7,5,6,8,9,1,3,2,4/CRV:2.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s5;s2s4s6;s7;s5;s5;s7;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.770379 0.000000 2.269767 4.602112 0.000000 4.339897 2.281877 3.324188 0.000000 2.373411 3.636353 2.443046 2.905322 0.000000 3.691407 2.331817 2.804985 2.392276 1.504456 0.000000 4.507132 2.752357 3.427180 3.545975 2.499068 1.345231 0.000000 1.359781 4.563033 1.223265 3.301874 1.515297 2.489690 3.312153 0.000000 4.486485 1.352945 3.384844 1.220705 2.533505 1.480653 2.464486 3.297233 0.000000 4.669272 4.212069 3.936907 4.904983 3.080549 2.556845 1.495675 3.722524 3.898528 0.000000 2.627354 3.735486 3.114505 2.704006 1.096626 2.141096 3.337263 2.130014 2.629351 4.059601 0.000000 2.601779 4.332042 3.152634 3.949629 1.094213 2.164463 2.701349 2.138213 3.425140 2.764357 1.758760 0.000000 5.496179 2.458428 4.141856 3.804024 3.479624 2.098615 1.089016 4.231792 2.656956 2.167246 4.209517 3.769041 0.000000 3.911657 4.819701 3.633990 5.085695 2.717550 2.773749 2.178892 3.210522 4.242937 1.091736 3.719134 2.143760 3.093134 0.000000 5.172498 4.776987 4.126685 5.467866 3.882677 3.283067 2.126666 4.197955 4.503336 1.094953 4.926143 3.670485 2.455829 1.760517 0.000000 5.507107 4.527239 4.977237 5.564806 3.767414 3.213093 2.131563 4.644246 4.464292 1.094223 4.611341 3.284403 2.545173 1.772537 1.771744 0.000000 0.981070 6.458238 2.391865 4.886825 3.249791 4.432655 5.184379 1.950415 5.146218 5.304804 3.532609 3.520398 6.122967 4.547832 5.651503 6.214426 0.000000 6.413955 0.980952 5.212274 2.419660 4.403170 3.208846 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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 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 1.13229 0.85945 0.95102 0.86871 1.01491 1.25398 1.20966 0.20515 0.49151 0.41272 1.13229 0.85944 0.95224 0.86485 1.02392 1.18830 1.26833 0.21479 0.39669 0.50648 1.13250 0.85918 0.97659 0.83761 1.29696 1.02716 1.07110 0.44317 0.36047 0.20014 1.13247 0.85921 0.97374 0.84181 1.27369 1.10346 1.02418 0.42317 0.21700 0.36564 1.17416 0.81411 0.72277 0.71843 0.86617 0.95359 0.90718 0.09250 0.24592 0.17377 1.17432 0.81404 0.75455 0.36220 0.87567 0.90744 0.83074 -0.06480 -0.06537 0.09922 1.17446 0.81403 0.75980 0.52435 0.89869 0.91023 0.77165 0.13300 0.02425 0.21036 1.17461 0.81402 0.81102 0.19475 0.83528 0.73373 0.88636 0.08606 0.17569 0.09715 1.17453 0.81389 0.80970 0.19110 0.82484 0.92223 0.74422 0.09253 0.15835 0.18261 1.17416 0.81432 0.72718 0.70332 0.92616 0.89408 0.93275 0.19318 0.16376 0.21434 0.50727 0.21239 0.51055 0.22753 0.51759 0.23130 0.51646 0.25239 0.51001 0.24562 0.50922 0.25036 0.47749 0.14224 0.47856 0.14173 -0.4434 -2.4476 -1.3240 2.8179 -44.8565 -56.8179 -61.6306 -1.6941 -1.0036 -1.6064 9.5785 -2.3829 -7.1956 -1.6941 -1.0036 -1.6064 10.2069 -11.0368 -2.6933 -4.8631 33.4685 15.8024 -9.5132 2.7034 0.8056 2.2864 -747.2993 -712.2073 -182.7261 -38.8131 39.6723 13.7483 -1.7533 -1.6997 -2.8131 -246.7996 -227.5629 -140.6773 6.3506 2.6589 -6.1353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:10,7,5,6,8,9,1,3,2,4/CRV:2.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s5;s2s4s6;s7;s5;s5;s7;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.964428 0.000000 2.321096 4.811964 0.000000 4.723341 2.319303 4.357280 0.000000 2.395619 3.786308 2.496766 2.869048 0.000000 3.763249 2.424434 2.941328 2.436889 1.515771 0.000000 4.520840 2.754960 3.289871 3.648395 2.551815 1.367785 0.000000 1.404859 4.725052 1.247951 3.854886 1.523244 2.548784 3.241244 0.000000 4.691506 1.405568 3.899332 1.258888 2.530390 1.484895 2.478711 3.564222 0.000000 4.494284 4.249644 3.355087 4.988851 3.108207 2.558948 1.503407 3.398643 3.907109 0.000000 2.609814 3.934185 3.174614 2.359839 1.105477 2.154803 3.428348 2.133710 2.539636 4.177031 0.000000 2.589252 4.489306 3.181576 3.704087 1.106466 2.184731 2.872758 2.131771 3.327521 3.045600 1.769457 0.000000 5.549034 2.318225 4.116326 3.900607 3.519564 2.108640 1.097512 4.221102 2.642293 2.225630 4.261242 3.902585 0.000000 3.799219 4.866090 3.205835 5.137401 2.744029 2.761058 2.186100 2.966364 4.231990 1.102966 3.822557 2.381219 3.132294 0.000000 4.621719 4.707131 3.067650 5.501466 3.650535 3.155635 2.144664 3.499274 4.431932 1.108442 4.728320 3.767943 2.679700 1.780180 0.000000 5.505046 4.701677 4.452959 5.731051 4.038824 3.368167 2.160306 4.473452 4.587843 1.105232 5.065572 3.815636 2.496607 1.795933 1.780158 0.000000 0.995671 6.641633 2.394372 5.474340 3.267788 4.505386 5.143471 1.969865 5.428733 4.988876 3.520501 3.512644 6.141800 4.329990 4.908908 6.016388 0.000000 6.597172 0.994070 5.533635 2.368085 4.486750 3.267939 3.741967 5.425487 1.959534 5.240207 4.426151 5.234256 3.288323 5.826236 5.677849 5.686408 7.272322 0.000000 1.7706792 0.9211587 0.6908696 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2786 LenP2D= 10021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.63D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -533.392390275225 -533.304834317392 0.087555957834 -533.573951316416 -0.269116999024 -533.551120297357 0.022831019059 -533.654549726477 -0.103429429120 -533.688774176596 -0.034224450119 -533.689140628790 -0.000366452194 -533.689327564062 -0.000186935272 -533.689355859851 -0.000028295790 -533.689357235620 -0.000001375769 -533.689314337657 0.000042897962 -533.689314464595 -0.000000126938 -533.689314426725 0.000000037870 -533.689314473332 -0.000000046607 -533.689314474885 -0.000000001554 -533.689314474902 -0.000000000017 -533.689314474913 -0.000000000011 -533.689314474921 -0.000000000008 -533.689314475 18 5.319635782921e+02 -2.312935509091e+03 7.168078022020e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24053511. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74429574e-01 -9.62966953e-01 -5.20888962e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019170929 -0.000171482 -0.025207176 -0.034705114 -0.012118050 0.001198469 -0.002631292 0.002306604 0.039362767 0.013909335 0.050536147 0.003208063 -0.002553653 0.004646074 0.001091775 0.008485852 0.000769832 -0.006036975 -0.009989316 -0.014413765 0.004138838 -0.015248303 -0.002382222 -0.017303756 0.018071893 -0.039283112 -0.007537891 0.005445248 0.004727165 0.002046580 0.002769517 0.004567192 -0.003743583 0.002120845 -0.004014310 -0.003096570 -0.007254686 0.003097331 0.001393088 0.006237387 0.000264549 -0.003406825 -0.000288076 -0.005272305 0.005686217 -0.004411922 -0.006512852 -0.003596243 0.006902689 0.003295251 0.008593748 -0.006031333 0.009957953 0.003209473 0.050536147 0.013783459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -533.703650936142 -533.703710248381 -0.000059312239 -533.703708760963 0.000001487418 -533.703710790827 -0.000002029863 -533.703642918485 0.000067872342 -533.703642844076 0.000000074410 -533.703643016756 -0.000000172681 -533.703643023768 -0.000000007012 -533.703643042185 -0.000000018417 -533.703643042874 -0.000000000689 -533.703643042932 -0.000000000058 -533.703643042946 -0.000000000014 -533.703643042950 -0.000000000004 -533.703643043 13 5.313146408488e+02 -2.292707746003e+03 7.070476039552e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24052257. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -18.815795 -18.810005 -18.774345 -18.766070 -10.046352 -10.038328 -9.935741 -9.933618 -9.928432 -9.907708 -1.022821 -1.015628 -0.943230 -0.934101 -0.766692 -0.697818 -0.659308 -0.575792 -0.566304 -0.505075 -0.466747 -0.451809 -0.418089 -0.416369 -0.414699 -0.394811 -0.383274 -0.377990 -0.368006 -0.348145 -0.344078 -0.332735 -0.323192 -0.282714 -0.275905 -0.243727 -0.239284 -0.234753 -0.091566 -0.057021 0.016138 0.032704 0.040005 0.080561 0.112195 0.115026 0.133563 0.137337 0.141803 0.153139 0.169253 0.177568 0.190792 0.205414 0.219672 0.225142 0.251284 0.267595 0.271350 0.291619 0.300672 0.326772 0.346460 0.361906 0.365772 0.372748 0.381019 0.415569 0.445174 0.458939 0.466993 0.470005 0.489563 0.502364 0.543416 0.577564 0.602608 0.609542 0.638886 0.660342 0.695407 0.710001 0.729037 0.770168 0.791233 0.819185 0.832463 0.843652 0.868536 0.880016 0.915361 0.934979 0.973181 1.001630 1.025774 1.056330 1.094584 1.108230 1.134123 1.228691 1.320172 1.370185 1.561881 1.575555 1.677196 1.719341 22.291652 22.416005 22.525354 22.600118 22.633108 22.700571 41.442745 41.456731 41.523549 41.543976 29.116221 29.116338 29.116988 29.117210 15.958230 15.957219 15.955298 15.956119 15.954700 15.956053 2.510923 2.502306 2.857989 2.845010 1.548860 1.520892 1.577875 1.900916 1.712908 1.775287 1.149980 1.540198 2.141881 2.332966 1.497796 1.580568 1.499680 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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 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 1.13238 0.85937 0.95466 0.89241 0.99615 1.25897 1.18705 0.21574 0.50515 0.41087 1.13235 0.85940 0.95255 0.88759 1.02853 1.16917 1.25028 0.26610 0.39823 0.49363 1.13255 0.85914 0.97801 0.85279 1.30000 1.02033 1.05379 0.45345 0.36508 0.21201 1.13254 0.85916 0.97529 0.85906 1.26312 1.06759 1.04234 0.44987 0.23328 0.37563 1.17417 0.81415 0.71963 0.72739 0.85442 0.96529 0.89667 0.07903 0.27194 0.15721 1.17436 0.81408 0.75221 0.39050 0.86507 0.89706 0.83433 -0.09384 -0.08685 0.14697 1.17451 0.81401 0.76178 0.56129 0.92431 0.90359 0.72426 0.12833 0.03056 0.18342 1.17472 0.81398 0.81200 0.23781 0.82990 0.70965 0.86993 0.08533 0.17373 0.08889 1.17466 0.81389 0.80874 0.24033 0.80703 0.89347 0.73451 0.10338 0.14344 0.17128 1.17419 0.81435 0.72513 0.71950 0.91337 0.89250 0.93066 0.17342 0.16931 0.22699 0.49842 0.19313 0.50316 0.23304 0.51100 0.22464 0.51114 0.25985 0.50006 0.23807 0.50705 0.26287 0.47286 0.14795 0.47243 0.14277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C H H H H H H H H -0.412751 -0.437833 -0.227159 -0.257863 -0.659890 0.306098 -0.206062 0.204049 0.109270 -0.739415 0.308454 0.263800 0.264358 0.229011 0.261868 0.230079 0.379186 0.384799 0.00000 1.04485330e-02 -9.28609209e-01 -1.92432725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0266 -2.3603 -0.4891 2.4106 -46.6916 -57.4908 -62.9306 -0.7875 -1.1757 3.1075 9.0127 -1.7865 -7.2262 -0.7875 -1.1757 3.1075 15.4408 -2.5939 4.8848 -1.8083 27.8729 18.2136 -4.6803 7.1312 13.0082 0.0706 -837.8031 -674.5166 -205.2128 -15.1026 27.2078 69.5082 56.4631 -24.9009 46.6663 -273.1952 -249.7233 -145.7420 34.7656 -17.1211 16.1367 0 -533.703643 4.446E-9 3.447E-5 6.7007553,-1.3282159,-5.3725394,-0.5854612,-0.8740981,2.3103755 C01 [X(C6H8O4)] 0.0104485 -0.9286092 -0.1924327 @ -0.000050467 -0.000029853 -0.000018095 0.000064537 0.000013326 -0.000019868 -0.000025934 -0.000027396 0.000086727 0.000024151 0.000056514 -0.000027071 -0.000020469 0.000000630 0.000002347 0.000032820 -0.000073162 0.000000711 0.000004946 0.000032953 -0.000024963 0.000065266 0.000059106 -0.000068189 -0.000113145 -0.000051647 0.000034560 0.000035370 0.000010544 -0.000014755 -0.000002421 0.000010712 0.000008998 0.000009594 0.000015908 -0.000022097 0.000004119 -0.000007721 0.000019999 0.000000900 0.000001573 0.000007031 -0.000003224 -0.000013591 0.000017476 -0.000005297 -0.000007557 -0.000002851 -0.000002451 0.000009792 0.000019283 -0.000018295 -0.000000132 0.000000757 136.0618 AuxInfo=1/0/N:10,7,5,6,8,9,1,3,2,4/CRV:2.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s5;s2s4s6;s7;s5;s5;s7;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000128159 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:10,7,5,6,8,9,1,3,2,4/CRV:2.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s5;s2s4s6;s7;s5;s5;s7;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28703.inp" -scrdir="/scratch/" chk=000128159-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 000128159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000109 0.000039 0.051673 0.014189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.843771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.6418440269 116 272 116 38 38 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:10,7,5,6,8,9,1,3,2,4/CRV:2.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s5;s2s4s6;s7;s5;s5;s7;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.964428 0.000000 2.321095 4.811965 0.000000 4.723341 2.319303 4.357281 0.000000 2.395619 3.786309 2.496766 2.869048 0.000000 3.763250 2.424434 2.941328 2.436889 1.515772 0.000000 4.520840 2.754960 3.289871 3.648395 2.551816 1.367785 0.000000 1.404859 4.725052 1.247950 3.854886 1.523244 2.548784 3.241244 0.000000 4.691506 1.405569 3.899332 1.258888 2.530390 1.484895 2.478711 3.564221 0.000000 4.494284 4.249644 3.355087 4.988851 3.108207 2.558948 1.503408 3.398643 3.907109 0.000000 2.609814 3.934186 3.174614 2.359839 1.105477 2.154803 3.428348 2.133711 2.539636 4.177032 0.000000 2.589252 4.489306 3.181575 3.704087 1.106465 2.184731 2.872758 2.131771 3.327521 3.045600 1.769457 0.000000 5.549034 2.318225 4.116326 3.900607 3.519564 2.108640 1.097512 4.221102 2.642293 2.225630 4.261243 3.902586 0.000000 3.799219 4.866090 3.205835 5.137401 2.744030 2.761058 2.186100 2.966364 4.231990 1.102966 3.822557 2.381219 3.132294 0.000000 4.621719 4.707130 3.067650 5.501466 3.650535 3.155635 2.144664 3.499274 4.431932 1.108441 4.728320 3.767942 2.679700 1.780180 0.000000 5.505046 4.701677 4.452959 5.731052 4.038824 3.368167 2.160306 4.473452 4.587844 1.105232 5.065572 3.815636 2.496607 1.795933 1.780158 0.000000 0.995671 6.641633 2.394372 5.474341 3.267788 4.505386 5.143471 1.969865 5.428732 4.988876 3.520502 3.512644 6.141800 4.329991 4.908907 6.016388 0.000000 6.597172 0.994070 5.533636 2.368085 4.486750 3.267939 3.741967 5.425487 1.959534 5.240208 4.426152 5.234256 3.288322 5.826236 5.677849 5.686408 7.272323 0.000000 C6H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:10,7,5,6,8,9,1,3,2,4/CRV:2.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s1s3s5;s2s4s6;s7;s5;s5;s7;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 1.7706792 0.9211587 0.6908695 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= 2926 NPrTT= 15112 LenC2= 2786 LenP2D= 10021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.63D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -533.413568750595 -533.300862312083 0.112706438512 -533.585158845200 -0.284296533117 -533.559095630314 0.026063214887 -533.671765214610 -0.112669584296 -533.702625301637 -0.030860087027 -533.703353838987 -0.000728537349 -533.703616353755 -0.000262514769 -533.703667252889 -0.000050899134 -533.703669166025 -0.000001913136 -533.703668724276 0.000000441748 -533.703668837182 -0.000000112905 -533.703668816901 0.000000020280 -533.703668865255 -0.000000048354 -533.703668874874 -0.000000009619 -533.703668875071 -0.000000000197 -533.703668875101 -0.000000000030 -533.703668875112 -0.000000000011 -533.703668875116 -0.000000000004 -533.703668875 19 5.313145852023e+02 -2.292707593592e+03 7.070474954878e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24052449. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24045421. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.20D-15 1.75D-09 XBig12= 2.26D+02 9.11D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.20D-15 1.75D-09 XBig12= 1.01D+02 1.73D+00. 54 vectors produced by pass 2 Test12= 5.20D-15 1.75D-09 XBig12= 2.34D-01 7.18D-02. 54 vectors produced by pass 3 Test12= 5.20D-15 1.75D-09 XBig12= 1.04D-04 1.25D-03. 36 vectors produced by pass 4 Test12= 5.20D-15 1.75D-09 XBig12= 1.36D-08 1.26D-05. 5 vectors produced by pass 5 Test12= 5.20D-15 1.75D-09 XBig12= 1.17D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.75D-09 XBig12= 3.39D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 259 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.172 -2.924 93.932 4.369 5.679 55.150 123.465 -1.134 205.428 12.661 29.380 104.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT434.900S Mon Jul 3 05:53:01 2017 -18.81580 -18.81001 -18.77435 -18.76607 -10.04636 -10.03833 -9.93574 -9.93362 -9.92844 -9.90771 -1.02282 -1.01563 -0.94323 -0.93410 -0.76669 -0.69782 -0.65931 -0.57579 -0.56631 -0.50508 -0.46675 -0.45181 -0.41809 -0.41637 -0.41470 -0.39481 -0.38327 -0.37799 -0.36801 -0.34815 -0.34408 -0.33274 -0.32319 -0.28272 -0.27591 -0.24373 -0.23928 -0.23475 -0.09157 -0.05702 0.01614 0.03270 0.04000 0.08057 0.11220 0.11503 0.13357 0.13734 0.14180 0.15314 0.16926 0.17757 0.19079 0.20540 0.21967 0.22514 0.25128 0.26759 0.27134 0.29166 0.30068 0.32674 0.34645 0.36189 0.36573 0.37273 0.38098 0.41557 0.44517 0.45895 0.46701 0.47001 0.48958 0.50234 0.54341 0.57757 0.60261 0.60953 0.63889 0.66034 0.69540 0.70999 0.72903 0.77017 0.79125 0.81918 0.83247 0.84366 0.86854 0.88002 0.91537 0.93499 0.97319 1.00164 1.02580 1.05632 1.09459 1.10823 1.13412 1.22871 1.32017 1.37022 1.56186 1.57554 1.67720 1.71932 22.29165 22.41600 22.52535 22.60012 22.63310 22.70057 41.44274 41.45673 41.52355 41.54398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C H H H H H H H H -0.412732 -0.437832 -0.227129 -0.257865 -0.659850 0.306089 -0.206111 0.203978 0.109289 -0.739425 0.308442 0.263801 0.264367 0.229021 0.261875 0.230087 0.379192 0.384803 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 -0.033540 -0.053029 -0.227129 -0.257865 -0.087607 0.306089 0.058256 0.203978 0.109289 -0.018442 0.00000 -1.80251371e-01 8.53242890e-01 -3.72214922e-01 8.51715989e+01 -2.92424398e+00 9.39315169e+01 4.36862229e+00 5.67943788e+00 5.51501233e+01 -7.9739 -3.3309 -0.0001 0.0004 0.0007 10.3180 34.0085 47.2172 67.7117 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 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 33.9144 47.1464 67.7047 107.3496 142.4855 204.6117 225.2156 288.2240 351.4305 406.2413 431.1052 484.1532 521.5093 560.8722 580.0234 619.5331 639.4451 704.7903 795.1455 855.4972 880.5768 915.4126 1019.0411 1023.4277 1051.2556 1053.8631 1090.3379 1166.3150 1210.0260 1252.6195 1325.6579 1336.5751 1382.3219 1396.3963 1436.6422 1457.2533 1470.6019 1619.6555 1667.8796 1673.4245 2975.3414 3005.0156 3053.7077 3060.5450 3090.8450 3139.4759 3515.4139 3539.2067 6.4318 5.5139 10.2289 1.5376 2.1418 3.7802 2.8798 2.5148 6.6637 4.0734 3.3233 2.2174 4.1731 1.8755 1.9801 3.4066 1.4427 4.3083 3.5496 4.5303 1.3619 2.0091 2.8839 2.4446 1.7608 1.9463 2.3377 1.6926 1.2130 1.5584 2.4712 1.4703 1.6576 1.4677 1.1476 1.0568 1.0804 8.3388 6.9587 8.2719 1.0386 1.0611 1.0938 1.0974 1.0992 1.0910 1.0641 1.0643 0.0044 0.0072 0.0276 0.0104 0.0256 0.0932 0.0861 0.1231 0.4849 0.3961 0.3639 0.3062 0.6687 0.3476 0.3925 0.7704 0.3476 1.2609 1.3223 1.9535 0.6222 0.9919 1.7644 1.5086 1.1465 1.2736 1.6374 1.3566 1.0464 1.4407 2.5587 1.5476 1.8662 1.6862 1.3955 1.3223 1.3767 12.8884 11.4053 13.6480 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