Gaussian 09 GINC-KIMIK2019 CBGUSER 000095459 EM64L-G09RevD.01 20-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 184.10459999999995 0 1 AuxInfo=1/0/N:14,12,13,8,9,7,6,5,11,10,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;s3s4s7;s8;s9;s12s13;s5;s7;s7;s8;s9;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32669.inp" -scrdir="/scratch/" chk=000095459.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 000095459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 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 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 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 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 R20 R21 R22 R23 R24 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 12 12 13 13 14 10 23 10 11 24 11 6 7 10 15 8 9 11 16 17 12 18 13 19 14 20 14 21 22 1.3587 0.981 1.2243 1.3596 0.9809 1.2227 1.525 1.5424 1.527 1.0986 1.3785 1.3786 1.516 1.095 1.0981 1.3948 1.0857 1.3949 1.0829 1.3948 1.0861 1.3949 1.0861 1.0861 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 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 A33 A34 A35 A36 A37 A38 10 11 6 6 6 7 7 10 5 5 8 5 5 5 11 11 16 6 6 12 6 6 13 1 1 2 3 3 4 8 8 14 9 9 14 12 12 13 1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 7 10 15 10 15 15 8 9 9 11 16 17 16 17 17 12 18 18 13 19 19 2 5 5 4 7 7 14 20 20 14 21 21 13 22 22 111.8636 111.8442 112.0564 110.2317 108.2695 109.9861 108.9159 107.2369 118.7928 118.798 122.4092 113.5503 112.364 109.2498 110.3894 105.4566 105.2546 118.7978 121.66 119.5421 118.7883 123.8943 117.2908 122.3939 112.2535 125.351 122.891 111.2863 125.8202 120.0006 120.0037 119.9957 119.9995 120.0396 119.9596 120.0047 120.0002 119.995 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|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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 23 23 24 24 7 7 10 10 15 15 6 6 6 10 10 10 15 15 15 6 6 7 7 15 15 5 5 9 9 5 5 8 8 5 5 16 16 17 17 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 21 1 1 3 3 5 5 5 5 5 5 5 5 5 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 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 5 4 7 8 9 8 9 8 9 11 16 17 11 16 17 11 16 17 1 2 1 2 1 2 12 18 12 18 13 19 13 19 3 4 3 4 3 4 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 22 -0.2086 -179.7655 0.2652 179.7211 147.1835 -32.8411 -89.9721 90.0033 27.0442 -152.9804 -61.5403 64.6374 -178.9369 175.4763 -58.3459 58.0798 58.2216 -175.6007 -59.175 175.5742 -3.9671 -60.3769 120.0819 57.9184 -121.6229 179.9901 0.124 0.0156 -179.8504 -179.9908 -1.9192 -0.0164 178.0553 153.3705 -27.1929 26.1556 -154.4078 -87.0483 92.3883 -0.0074 -179.9457 179.8615 -0.0768 0.009 179.5814 -178.1899 1.3825 0.0006 -179.886 179.9389 0.0523 -0.0014 179.8852 -179.5742 0.3124 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|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-06 127 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5097 LenP2D= 17698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.36D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00293 0.00351 0.00592 0.01755 0.02156 0.02159 0.02163 0.02175 0.02208 0.02212 0.02240 0.02278 0.02282 0.02341 0.03945 0.04517 0.04623 0.04704 0.05307 0.05949 0.06331 0.09176 0.12483 0.14675 0.15553 0.15989 0.16003 0.16015 0.16033 0.16196 0.18966 0.19779 0.21686 0.22006 0.22354 0.23210 0.24349 0.24697 0.25102 0.25650 0.28389 0.28666 0.30817 0.32445 0.33782 0.34002 0.34318 0.34628 0.35267 0.35271 0.35328 0.35640 0.36891 0.39277 0.42496 0.44553 0.46151 0.46613 0.49265 0.50881 0.51229 0.51900 0.52899 0.89724 0.93768 RFO step: Lambda=-3.69600294D-08. 1 2 3 0.00131616 0.00000236 0.00000000 0.00000216 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A33 A34 A35 A36 A37 A38 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.66258 1.88075 2.35607 2.64345 1.88229 2.36293 2.88411 2.94874 2.89193 2.09427 2.67705 2.68052 2.86764 2.08350 2.09160 2.67122 2.07159 2.66707 2.07014 2.67012 2.07049 2.67341 2.07071 2.07077 1.90382 1.90821 1.95705 1.98169 1.90227 1.91822 1.85025 1.84623 2.08663 2.11918 2.07643 1.94150 1.94798 1.91710 1.90763 1.86866 1.87820 2.10561 2.08370 2.09377 2.10213 2.09494 2.08579 2.11843 1.91959 2.24495 2.13399 1.93836 2.21031 2.09553 2.09053 2.09712 2.09933 2.09023 2.09360 2.08733 2.09853 2.09732 0.01521 -3.10540 -0.00661 3.10257 1.82583 -1.26851 -2.27014 0.91870 -0.21720 2.97165 -1.28583 0.84992 2.93160 2.77572 -1.37172 0.70996 0.78813 2.92388 -1.27762 3.07818 -0.04049 -0.99719 2.16733 0.99297 -2.12570 -3.09821 0.02786 -0.00271 3.12337 3.09747 -0.07191 0.00286 3.11666 2.72785 -0.44790 0.56895 -2.60680 -1.46064 1.64679 0.00124 -3.14148 -3.12474 0.01572 -0.00155 3.13249 -3.11550 0.01854 0.00011 -3.13932 -3.14035 0.00340 0.00005 3.13948 -3.13398 0.00545 0.00008 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 -0.00001 -0.00012 0.00014 0.00000 -0.00009 0.00016 -0.00007 0.00007 0.00005 -0.00005 0.00005 0.00001 0.00003 0.00002 0.00010 0.00000 0.00008 0.00002 0.00000 0.00002 0.00007 0.00002 0.00003 -0.00009 0.00015 -0.00003 -0.00014 -0.00009 0.00024 0.00018 -0.00014 0.00005 -0.00013 0.00007 0.00012 -0.00005 -0.00004 0.00001 0.00004 -0.00008 -0.00002 0.00006 -0.00003 -0.00005 0.00016 -0.00011 0.00001 -0.00009 0.00007 0.00008 -0.00017 0.00008 -0.00001 0.00002 -0.00002 -0.00001 0.00005 -0.00004 0.00002 -0.00002 0.00000 0.00006 0.00059 0.00005 -0.00011 0.00011 0.00023 0.00028 0.00041 -0.00003 0.00009 -0.00026 -0.00019 -0.00035 -0.00023 -0.00016 -0.00032 -0.00027 -0.00021 -0.00037 0.00192 0.00250 0.00195 0.00253 0.00220 0.00278 0.00014 0.00015 0.00001 0.00002 -0.00015 -0.00016 -0.00002 -0.00003 0.00055 0.00038 0.00052 0.00035 0.00059 0.00042 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00008 0.00002 0.00009 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00008 -0.00006 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00001 -0.00012 0.00003 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00008 -0.00012 0.00000 -0.00007 0.00024 0.00005 -0.00011 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00005 0.00003 -0.00008 0.00013 -0.00005 0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00015 0.00033 -0.00003 -0.00007 -0.00043 -0.00049 -0.00020 -0.00026 -0.00039 -0.00044 -0.00021 -0.00020 -0.00022 -0.00031 -0.00030 -0.00031 -0.00033 -0.00032 -0.00034 0.00153 0.00173 0.00157 0.00176 0.00169 0.00189 0.00003 0.00011 0.00008 0.00016 -0.00008 -0.00003 -0.00014 -0.00008 0.00009 0.00006 0.00012 0.00008 0.00013 0.00009 0.00008 -0.00001 0.00000 -0.00010 0.00004 0.00001 -0.00002 -0.00005 -0.00018 -0.00008 -0.00009 0.00001 0.00013 0.00002 0.00015 0.00005 0.00037 0.00001 -0.00010 0.00009 -0.00002 -0.00006 0.00015 -0.00019 0.00010 0.00008 -0.00004 0.00004 -0.00002 0.00004 0.00001 0.00009 0.00001 0.00006 0.00004 0.00001 0.00002 0.00007 0.00003 0.00003 -0.00007 0.00006 -0.00016 -0.00015 -0.00016 0.00048 0.00023 -0.00024 0.00005 -0.00011 0.00006 0.00011 -0.00008 -0.00001 0.00005 0.00003 -0.00010 -0.00002 0.00008 -0.00005 -0.00003 0.00011 -0.00008 -0.00007 0.00004 0.00001 0.00012 -0.00018 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00021 0.00092 0.00001 -0.00019 -0.00033 -0.00025 0.00008 0.00015 -0.00042 -0.00034 -0.00047 -0.00039 -0.00057 -0.00054 -0.00046 -0.00064 -0.00060 -0.00053 -0.00070 0.00345 0.00423 0.00352 0.00430 0.00389 0.00466 0.00017 0.00026 0.00009 0.00019 -0.00023 -0.00018 -0.00016 -0.00011 0.00064 0.00043 0.00064 0.00043 0.00072 0.00051 0.00007 0.00000 -0.00002 -0.00010 0.00005 0.00009 0.00000 0.00005 -0.00018 -0.00009 -0.00011 -0.00002 0.00012 0.00003 0.00007 -0.00001 2.66295 1.88076 2.35597 2.64354 1.88227 2.36288 2.88426 2.94855 2.89203 2.09435 2.67700 2.68056 2.86762 2.08354 2.09161 2.67131 2.07160 2.66714 2.07018 2.67014 2.07052 2.67348 2.07073 2.07080 1.90375 1.90827 1.95689 1.98154 1.90211 1.91870 1.85048 1.84599 2.08668 2.11907 2.07649 1.94161 1.94790 1.91709 1.90768 1.86869 1.87810 2.10559 2.08377 2.09371 2.10209 2.09505 2.08571 2.11836 1.91962 2.24496 2.13411 1.93818 2.21037 2.09552 2.09053 2.09713 2.09932 2.09027 2.09357 2.08735 2.09853 2.09731 0.01542 -3.10448 -0.00660 3.10238 1.82550 -1.26876 -2.27006 0.91886 -0.21762 2.97130 -1.28630 0.84952 2.93103 2.77518 -1.37218 0.70933 0.78753 2.92335 -1.27833 3.08163 -0.03626 -0.99367 2.17162 0.99686 -2.12103 -3.09804 0.02813 -0.00261 3.12355 3.09724 -0.07209 0.00270 3.11655 2.72849 -0.44747 0.56960 -2.60636 -1.45992 1.64730 0.00132 -3.14148 -3.12476 0.01563 -0.00150 3.13258 -3.11550 0.01859 -0.00007 -3.13942 -3.14046 0.00338 0.00017 3.13951 -3.13391 0.00544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.008315 0.001316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011623e-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 R20 R21 R22 R23 R24 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 12 12 13 13 14 10 23 10 11 24 11 6 7 10 15 8 9 11 16 17 12 18 13 19 14 20 14 21 22 1.409 0.9953 1.2468 1.3989 0.9961 1.2504 1.5262 1.5604 1.5303 1.1082 1.4166 1.4185 1.5175 1.1025 1.1068 1.4135 1.0962 1.4114 1.0955 1.413 1.0957 1.4147 1.0958 1.0958 -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|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 10 11 6 6 6 7 7 10 5 5 8 5 5 5 11 11 16 6 6 12 6 6 13 1 1 2 3 3 4 8 8 14 9 9 14 12 12 13 1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 7 10 15 10 15 15 8 9 9 11 16 17 16 17 17 12 18 18 13 19 19 2 5 5 4 7 7 14 20 20 14 21 21 13 22 22 109.0811 109.3323 112.1306 113.5422 108.9922 109.906 106.0112 105.781 119.5552 121.42 118.9705 111.2398 111.6112 109.8418 109.2993 107.0665 107.6127 120.6428 119.3871 119.9641 120.4429 120.0313 119.5069 121.3769 109.9841 128.626 122.2688 111.06 126.6416 120.0651 119.7786 120.1562 120.283 119.7613 119.9543 119.5954 120.2368 120.1676 -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|-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 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 23 23 24 24 7 7 10 10 15 15 6 6 6 10 10 10 15 15 15 6 6 7 7 15 15 5 5 9 9 5 5 8 8 5 5 16 16 17 17 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 1 1 3 3 5 5 5 5 5 5 5 5 5 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 8 8 9 9 9 9 12 12 12 12 13 13 13 10 10 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 5 4 7 8 9 8 9 8 9 11 16 17 11 16 17 11 16 17 1 2 1 2 1 2 12 18 12 18 13 19 13 19 3 4 3 4 3 4 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 0.8715 -177.9266 -0.3788 177.7641 104.6123 -72.6803 -130.0697 52.6377 -12.4445 170.2628 -73.6727 48.6967 167.9683 159.0368 -78.5938 40.6779 45.1565 167.5259 -73.2024 176.3666 -2.3199 -57.1349 124.1786 56.893 -121.7935 -177.5142 1.5965 -0.155 178.9557 177.4719 -4.1202 0.1638 178.5717 156.2944 -25.6627 32.5986 -149.3584 -83.6886 94.3544 0.0711 -179.9934 -179.0346 0.9009 -0.089 179.4785 -178.5053 1.0622 0.0063 -179.87 -179.9289 0.1948 0.0027 179.8791 -179.5639 -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|-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 0 0 0 0 0 0 184.10459999999995 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85945 0.94954 0.87056 1.13472 1.09145 1.25497 0.33639 0.28762 0.48757 1.13249 0.85917 0.97633 0.83992 1.16601 1.20892 1.01984 0.32585 0.34072 0.32377 1.13229 0.85943 0.95217 0.86849 1.25290 1.02072 1.20302 0.49255 0.20581 0.41401 1.13249 0.85919 0.97589 0.83791 1.03275 1.28531 1.08001 0.35553 0.41601 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-72.3882 -74.5472 -81.2301 6.1277 3.6253 -7.9091 3.6669 1.5080 -5.1749 6.1277 3.6253 -7.9091 17.7435 13.7864 -0.5278 -51.1903 1.1074 1.2000 14.4530 -10.2761 -6.0018 -9.1031 -1687.1584 -993.3802 -395.1182 31.2597 5.9329 20.0518 -33.0593 -0.1153 -9.3632 -419.6868 -367.7643 -313.7898 5.6906 19.6861 19.1890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,12,13,8,9,7,6,5,11,10,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;s3s4s7;s8;s9;s12s13;s5;s7;s7;s8;s9;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317101 0.000000 5.135092 5.940059 0.000000 4.532507 5.408236 2.321210 0.000000 2.408526 2.505691 3.739095 2.914589 0.000000 3.779040 2.949416 4.201243 3.440003 1.526205 0.000000 2.874910 3.573803 2.405237 2.476120 1.560408 2.560955 0.000000 4.813273 4.114549 4.648941 3.393196 2.543439 1.416632 3.523992 0.000000 4.444959 3.042374 4.787729 4.602325 2.568754 1.418471 3.264241 2.442438 0.000000 1.408977 1.246778 4.930448 4.306087 1.530346 2.556770 2.530400 3.709034 3.106296 0.000000 4.100183 4.927257 1.398853 1.250410 2.540335 3.175653 1.517490 3.590554 4.074955 3.846459 0.000000 6.112658 5.064962 5.549359 4.524113 3.849595 2.458908 4.722462 1.413549 2.824257 4.898626 4.706754 0.000000 5.823903 4.236657 5.663970 5.487731 3.863089 2.456155 4.528813 2.819828 1.411355 4.456184 5.083595 2.443833 0.000000 6.541900 5.118730 6.006057 5.460220 4.368794 2.843463 5.137271 2.448639 2.450925 5.204885 5.354751 1.412969 1.414708 0.000000 2.588300 3.161153 3.988235 2.518834 1.108240 2.158331 2.148730 2.603884 3.458523 2.119585 2.616601 4.014598 4.612385 4.838264 0.000000 3.482030 3.726566 2.486810 3.285277 2.217598 2.755954 1.102539 3.875825 2.959212 2.953910 2.150416 4.855165 4.156793 4.973858 3.079034 0.000000 2.405532 3.755898 2.831780 2.998020 2.198268 3.502446 1.106828 4.487606 4.182374 2.630530 2.124549 5.753795 5.516000 6.188980 2.569673 1.783018 0.000000 4.827480 4.569516 4.659490 2.915829 2.733060 2.175475 3.676103 1.096238 3.435234 3.962981 3.473829 2.178936 3.915982 3.441372 2.332266 4.286385 4.514453 0.000000 4.154871 2.671761 4.941088 5.093343 2.786084 2.183455 3.250692 3.438519 1.095470 2.896036 4.351944 3.919485 2.171398 3.439265 3.835352 2.727567 3.985150 4.344729 0.000000 6.959665 6.023995 6.172096 4.942539 4.718878 3.448046 5.574207 2.176459 3.919899 5.815694 5.343262 1.095658 3.439207 2.179996 4.688014 5.795116 6.588156 2.505276 5.015125 0.000000 6.506311 4.751787 6.361678 6.453771 4.741141 3.446314 5.285742 3.915575 2.174393 5.145266 5.931356 3.437665 1.095770 2.179487 5.583457 4.737683 6.220849 5.011742 2.494895 4.346563 0.000000 7.621986 6.103065 6.892782 6.409272 5.464539 3.939265 6.193397 3.442958 3.443697 6.270564 6.337958 2.180981 2.181807 1.095806 5.912220 5.972307 7.256705 4.348267 4.342664 2.515205 2.512520 0.000000 0.995252 2.386751 6.058764 5.526508 3.279080 4.516174 3.792330 5.586625 5.014934 1.972961 5.076429 6.825782 6.363180 7.161738 3.493910 4.263967 3.274074 5.651654 4.597160 7.691020 6.951041 8.215828 0.000000 5.933862 6.797726 0.996063 2.399062 4.472536 4.843251 3.274059 5.040732 5.516220 5.757859 1.967601 5.855231 6.267514 6.423710 4.546773 3.454987 3.678241 4.915687 5.789349 6.326049 7.000604 7.243668 6.883462 0.000000 0.7511433 0.5803519 0.3907133 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5083 LenP2D= 17544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.03D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.781550526457 -686.690545654190 0.091004872266 -686.985403782177 -0.294858127987 -686.997678085053 -0.012274302876 -687.113955389290 -0.116277304236 -687.119284128881 -0.005328739591 -687.119500228465 -0.000216099584 -687.119567924878 -0.000067696413 -687.119571811655 -0.000003886777 -687.119566684138 0.000005127517 -687.119566684119 0.000000000019 -687.119566840428 -0.000000156309 -687.119566898080 -0.000000057653 -687.119566909290 -0.000000011210 -687.119566909434 -0.000000000143 -687.119566909449 -0.000000000015 -687.119566909437 0.000000000012 -687.119566909 17 6.848026850241e+02 -3.358127738711e+03 1.111205936720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.20764671e-01 1.48879095e-01 -2.94480669e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.030696684 0.003728179 0.011703746 0.026239703 -0.023695302 -0.018006500 -0.010188484 0.006070420 -0.027966113 0.010334502 0.012195749 0.040009189 0.001865844 0.004659145 -0.002115962 -0.044364222 -0.011299677 0.005269885 -0.010459886 -0.002436178 0.002687950 0.014941973 -0.002012677 0.012531968 0.014241384 0.008695912 -0.018783514 0.004451941 0.024578482 0.007791495 0.004464738 -0.027021296 -0.015286659 0.008898647 -0.002728078 0.010124983 0.004599924 0.005034352 -0.009886378 0.012423749 0.004389207 -0.002276250 -0.003866831 0.000813519 0.004576770 0.001359439 0.001490537 -0.003864490 -0.005971162 -0.004143895 0.001209389 -0.004022975 -0.002566278 0.005275060 -0.007750864 -0.000003099 -0.002660536 0.004769230 -0.000702047 0.004693002 0.002092856 0.002926406 -0.005746362 0.006362643 0.002072079 -0.000779199 0.000212711 -0.010847401 -0.003894483 0.000061825 0.010801941 0.005393007 0.044364222 0.012671796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.133989415213 -687.134015096878 -0.000025681665 -687.134014956989 0.000000139889 -687.134015242757 -0.000000285768 -687.134015352976 -0.000000110218 -687.134015356546 -0.000000003570 -687.134015356759 -0.000000000214 -687.134015356799 -0.000000000040 -687.134015356780 0.000000000019 -687.134015357 9 6.839287283644e+02 -3.324466872692e+03 1.094888565857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821392 -18.820181 -18.778599 -18.778394 -10.050167 -10.048914 -9.943303 -9.934158 -9.919875 -9.906450 -9.905956 -9.905838 -9.905430 -9.905106 -1.028112 -1.027038 -0.947967 -0.947395 -0.786770 -0.751345 -0.684085 -0.674252 -0.651322 -0.576928 -0.559524 -0.548061 -0.518177 -0.473746 -0.463976 -0.441040 -0.435660 -0.428450 -0.412651 -0.406221 -0.404347 -0.391974 -0.377143 -0.371161 -0.354259 -0.351588 -0.343048 -0.331680 -0.318232 -0.303399 -0.298858 -0.287047 -0.285560 -0.246226 -0.243269 -0.224545 -0.222793 -0.069139 -0.056789 -0.040694 -0.036177 0.030250 0.031795 0.086644 0.088836 0.102584 0.107400 0.119471 0.131674 0.134084 0.142893 0.146405 0.160593 0.162210 0.174216 0.184540 0.196149 0.210895 0.218603 0.232212 0.241816 0.256338 0.270059 0.273535 0.280791 0.302868 0.304747 0.317894 0.330194 0.340187 0.349612 0.350012 0.360115 0.370431 0.385547 0.387310 0.394047 0.409942 0.416019 0.421495 0.436530 0.446606 0.460919 0.465431 0.473808 0.480707 0.498709 0.505755 0.527766 0.539528 0.568278 0.594566 0.596858 0.615259 0.630306 0.640106 0.655162 0.659393 0.672721 0.691269 0.710433 0.753012 0.773634 0.786101 0.802037 0.816567 0.825174 0.855646 0.879624 0.888998 0.914212 0.920833 0.941331 0.962061 0.968544 0.994989 1.020948 1.052908 1.079817 1.081696 1.124891 1.170723 1.220293 1.247459 1.276863 1.341457 1.391949 1.504149 1.560090 1.581889 1.686767 1.698882 22.288945 22.383393 22.445896 22.540842 22.557733 22.608073 22.647349 22.672523 22.686940 22.779430 41.441246 41.448918 41.521017 41.526813 29.115993 29.116146 29.116763 29.117074 15.957964 15.957008 15.955932 15.955272 15.955402 15.956028 15.954896 15.956431 15.954817 15.954919 2.508449 2.514134 2.854030 2.860441 1.476606 1.495509 1.619096 1.606448 1.701617 1.861348 1.726147 1.437341 1.582854 1.404972 1.101640 1.235539 2.168647 2.137766 1.777256 1.545249 1.709575 1.590137 1.408433 1.263071 1.757704 1.940626 2.142530 1.529543 1.069607 1.521471 1.397948 2.390614 2.355779 2.442912 2.348309 1.221979 1.234395 2.255566 2.313856 1.469514 1.401273 1.582597 1.580816 1.332152 1.616894 1.155497 1.411371 1.944980 1.156872 1.606152 2.026290 1.650520 1.839711 1.305810 1.898992 1.474238 1.508720 1.388045 0.997283 1.319165 1.507502 1.743794 1.462381 1.564715 1.407998 1.377920 1.612955 1.599711 1.683492 1.473665 1.832130 1.678742 1.866181 1.691178 1.491812 1.834041 2.174777 1.801159 1.749072 1.988540 2.056207 2.088357 2.226971 2.757929 2.543347 2.207649 2.252576 1.835683 2.027833 2.464809 2.330999 2.357331 2.664019 2.676155 3.211921 2.276067 2.163139 2.023613 2.284876 2.423122 2.634434 2.802273 2.838109 2.714824 2.735669 2.693663 2.665466 2.867537 2.822588 2.897926 2.908169 2.858682 2.915358 2.953754 2.776222 2.711666 2.967590 3.025344 2.933059 2.852564 2.703160 2.532236 2.752420 2.680588 2.807411 2.741872 2.943939 2.960871 4.796140 4.860455 5.207105 5.188746 57.410377 57.401711 57.401100 57.409197 57.405960 57.397108 57.396376 57.385068 57.397872 57.382508 105.855043 105.853778 105.842035 105.842011 6.839287283644D+02 PT2101.300S 2017-06-20T19:33:09.000+02:00 Mulliken charges: 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 O O O O C C C C C C C C C C H H H H H H H H H H -0.404549 -0.193040 -0.401397 -0.210247 -0.328353 0.553453 -0.572166 -0.420910 -0.379757 0.142505 0.192721 -0.236093 -0.263382 -0.244630 0.284124 0.255001 0.286548 0.241012 0.240162 0.231201 0.229912 0.232672 0.383697 0.381516 0.00000 -10.04891 -9.94330 -9.93416 -9.91987 -9.90645 -9.90596 -9.90584 -9.90543 -9.90511 -1.02811 -1.02704 -0.94797 -0.94739 -0.78677 -0.75134 -0.68409 -0.67425 -0.65132 -0.57693 -0.55952 -0.54806 -0.51818 -0.47375 -0.46398 -0.44104 -0.43566 -0.42845 -0.41265 -0.40622 -0.40435 -0.39197 -0.37714 -0.37116 -0.35426 -0.35159 -0.34305 -0.33168 -0.31823 -0.30340 -0.29886 -0.28705 -0.28556 -0.24623 -0.24327 -0.22455 -0.22279 -0.06914 -0.05679 -0.04069 -0.03618 0.03025 0.03180 0.08664 0.08884 0.10258 0.10740 0.11947 0.13167 0.13408 0.14289 0.14640 0.16059 0.16221 0.17422 0.18454 0.19615 0.21089 0.21860 0.23221 0.24182 0.25634 0.27006 0.27353 0.28079 0.30287 0.30475 0.31789 0.33019 0.34019 0.34961 0.35001 0.36011 0.37043 0.38555 0.38731 0.39405 0.40994 0.41602 0.42149 0.43653 0.44661 0.46092 0.46543 0.47381 0.48071 0.49871 0.50576 0.52777 0.53953 0.56828 0.59457 0.59686 0.61526 0.63031 0.64011 0.65516 0.65939 0.67272 0.69127 0.71043 0.75301 0.77363 0.78610 0.80204 0.81657 0.82517 0.85565 0.87962 0.88900 0.91421 0.92083 0.94133 0.96206 0.96854 0.99499 1.02095 1.05291 1.07982 1.08170 1.12489 1.17072 1.22029 1.24746 1.27686 1.34146 1.39195 1.50415 1.56009 1.58189 1.68677 1.69888 22.28895 22.38339 22.44590 22.54084 22.55773 22.60807 22.64735 22.67252 22.68694 22.77943 41.44125 41.44892 41.52102 41.52681 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82139 -18.82018 -18.77860 -18.77839 -10.05017 -10.04891 -9.94330 -9.93416 -9.91987 -9.90645 -9.90596 -9.90584 -9.90543 -9.90511 -1.02811 -1.02704 -0.94797 -0.94739 -0.78677 -0.75134 -0.68409 -0.67425 -0.65132 -0.57693 -0.55952 -0.54806 -0.51818 -0.47375 -0.46398 -0.44104 -0.43566 -0.42845 -0.41265 -0.40622 -0.40435 -0.39197 -0.37714 -0.37116 -0.35426 -0.35159 -0.34305 -0.33168 -0.31823 -0.30340 -0.29886 -0.28705 -0.28556 -0.24623 -0.24327 -0.22455 -0.22279 -0.06914 -0.05679 -0.04069 -0.03618 0.03025 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13237 0.85938 0.95280 0.89241 1.09305 1.10554 1.24577 0.32884 0.32764 0.48896 1.13255 0.85913 0.97933 0.85171 1.19014 1.16141 1.02195 0.36170 0.32496 0.31993 1.13238 0.85935 0.95633 0.88774 1.24471 1.00579 1.19176 0.49162 0.22070 0.41760 1.13254 0.85915 0.97706 0.85576 1.03653 1.28726 1.05091 0.37431 0.45397 0.21141 1.17425 0.81399 0.72024 0.67750 0.88465 0.83442 0.93592 0.03893 0.05415 0.18697 1.17438 0.81400 0.75237 0.39911 0.86995 0.79704 0.91984 -0.13043 0.17580 -0.26467 1.17424 0.81414 0.72712 0.66881 0.91783 0.85970 0.91085 0.17648 0.10141 0.17505 1.17440 0.81403 0.75445 0.55572 0.90421 0.77700 0.92858 0.09494 0.22169 0.19511 1.17438 0.81402 0.75278 0.55171 0.90743 0.78217 0.92325 0.09992 0.20731 0.15218 1.17470 0.81384 0.80800 0.26116 0.77321 0.88694 0.75257 0.08380 0.15089 0.16287 1.17471 0.81397 0.81322 0.22778 0.71153 0.84080 0.86150 0.16258 0.09426 0.09025 1.17442 0.81414 0.75530 0.52211 0.90100 0.77794 0.92560 0.05495 0.23257 0.06964 1.17441 0.81413 0.75518 0.52739 0.90018 0.77492 0.93025 0.03949 0.21091 0.11421 1.17443 0.81417 0.75580 0.53450 0.91756 0.77635 0.90717 0.15404 0.22601 -0.02069 0.50418 0.20527 0.50712 0.22480 0.50167 0.20871 0.51460 0.23657 0.51550 0.24502 0.51597 0.25655 0.51611 0.25851 0.51591 0.25546 0.47193 0.14442 0.47226 0.14701 Mulliken charges: 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 O O O O C C C C C C C C C C H H H H H H H H H H -0.426752 -0.202808 -0.407991 -0.238892 -0.321005 0.492614 -0.525630 -0.420134 -0.365160 0.132009 0.209398 -0.227669 -0.241075 -0.239334 0.290544 0.268071 0.289621 0.248837 0.239483 0.227482 0.225380 0.228631 0.383650 0.380729 0.00000 -5.43507422e-01 3.95280305e-01 -2.57718656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3815 1.0047 -0.6551 1.8295 -72.2872 -76.8358 -81.9954 6.4913 2.6154 -0.2618 4.7523 0.2037 -4.9560 6.4913 2.6154 -0.2618 16.5916 25.9652 -11.4742 -48.9068 5.5642 -6.4083 18.4817 -3.7968 16.7811 -10.0181 -1825.7621 -987.1701 -511.6665 36.5612 61.2989 -19.8849 -107.5041 84.0831 -159.5843 -419.1023 -397.0468 -318.9728 2.0286 21.3281 10.0761 0 -687.1340154 6.7E-9 1.922E-5 3.5332133,0.1514191,-3.6846324,4.8261117,1.944508,-0.194666 C01 [X(C10H10O4)] -0.5435074 0.3952803 -0.2577187 @ -0.000073387 -0.000008016 0.000007919 0.000003434 -0.000016405 0.000007270 0.000001481 -0.000012779 -0.000008644 -0.000011448 -0.000019113 0.000017968 -0.000069774 0.000028839 -0.000006084 0.000001309 0.000014426 -0.000011047 0.000027434 0.000020538 0.000019970 -0.000032483 -0.000002020 0.000004133 -0.000012108 -0.000006595 -0.000008585 0.000070820 0.000009679 -0.000029414 0.000023595 0.000029681 -0.000014797 0.000021336 0.000003964 0.000010607 0.000008809 -0.000001127 -0.000006404 0.000010380 0.000005657 0.000009620 0.000016400 -0.000016684 0.000016189 0.000003728 -0.000003592 -0.000013846 -0.000004638 -0.000014134 0.000001089 0.000004626 -0.000005390 0.000012093 -0.000000979 -0.000007143 -0.000009680 0.000000778 0.000001158 0.000012609 0.000007485 0.000000707 -0.000006650 0.000008440 0.000005657 0.000001234 -0.000000321 -0.000011679 -0.000001828 -0.000004916 0.000004371 -0.000003722 184.10459999999995 AuxInfo=1/0/N:14,12,13,8,9,7,6,5,11,10,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;s3s4s7;s8;s9;s12s13;s5;s7;s7;s8;s9;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000095459 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,12,13,8,9,7,6,5,11,10,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;s3s4s7;s8;s9;s12s13;s5;s7;s7;s8;s9;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1015.inp" -scrdir="/scratch/" chk=000095459-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 000095459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 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 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 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 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| 0.000120 0.000045 0.043752 0.014801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.834935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.5155439685 160 376 160 51 51 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 24 24 24 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 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,12,13,8,9,7,6,5,11,10,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;s3s4s7;s8;s9;s12s13;s5;s7;s7;s8;s9;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317101 0.000000 5.135093 5.940059 0.000000 4.532507 5.408236 2.321211 0.000000 2.408525 2.505691 3.739095 2.914589 0.000000 3.779041 2.949416 4.201243 3.440004 1.526205 0.000000 2.874911 3.573803 2.405237 2.476120 1.560408 2.560955 0.000000 4.813273 4.114549 4.648941 3.393197 2.543439 1.416631 3.523992 0.000000 4.444959 3.042374 4.787729 4.602325 2.568754 1.418472 3.264241 2.442438 0.000000 1.408977 1.246777 4.930448 4.306087 1.530346 2.556770 2.530401 3.709034 3.106296 0.000000 4.100184 4.927258 1.398852 1.250411 2.540336 3.175654 1.517490 3.590555 4.074956 3.846460 0.000000 6.112658 5.064962 5.549359 4.524113 3.849595 2.458908 4.722462 1.413549 2.824258 4.898626 4.706755 0.000000 5.823903 4.236657 5.663970 5.487731 3.863089 2.456154 4.528812 2.819828 1.411355 4.456184 5.083595 2.443833 0.000000 6.541901 5.118730 6.006058 5.460221 4.368795 2.843463 5.137271 2.448639 2.450925 5.204885 5.354752 1.412969 1.414708 0.000000 2.588300 3.161153 3.988235 2.518834 1.108239 2.158331 2.148730 2.603885 3.458523 2.119586 2.616602 4.014599 4.612386 4.838264 0.000000 3.482031 3.726567 2.486810 3.285277 2.217599 2.755954 1.102538 3.875826 2.959212 2.953911 2.150416 4.855165 4.156794 4.973858 3.079034 0.000000 2.405532 3.755898 2.831780 2.998020 2.198267 3.502446 1.106828 4.487606 4.182373 2.630530 2.124549 5.753795 5.515999 6.188980 2.569672 1.783017 0.000000 4.827480 4.569516 4.659490 2.915830 2.733060 2.175474 3.676103 1.096238 3.435234 3.962981 3.473830 2.178936 3.915981 3.441371 2.332267 4.286385 4.514453 0.000000 4.154871 2.671761 4.941088 5.093343 2.786084 2.183455 3.250691 3.438518 1.095469 2.896036 4.351944 3.919484 2.171398 3.439265 3.835352 2.727568 3.985150 4.344729 0.000000 6.959665 6.023996 6.172096 4.942539 4.718879 3.448045 5.574207 2.176459 3.919899 5.815694 5.343263 1.095657 3.439206 2.179995 4.688015 5.795116 6.588156 2.505276 5.015125 0.000000 6.506312 4.751787 6.361678 6.453772 4.741142 3.446313 5.285742 3.915575 2.174393 5.145266 5.931356 3.437664 1.095770 2.179487 5.583457 4.737684 6.220848 5.011741 2.494895 4.346563 0.000000 7.621986 6.103065 6.892782 6.409272 5.464539 3.939264 6.193397 3.442958 3.443697 6.270564 6.337958 2.180981 2.181807 1.095805 5.912220 5.972307 7.256705 4.348267 4.342664 2.515205 2.512519 0.000000 0.995252 2.386751 6.058764 5.526508 3.279079 4.516174 3.792330 5.586625 5.014935 1.972961 5.076429 6.825782 6.363180 7.161738 3.493909 4.263967 3.274074 5.651654 4.597160 7.691021 6.951041 8.215828 0.000000 5.933862 6.797726 0.996062 2.399062 4.472536 4.843250 3.274058 5.040732 5.516219 5.757859 1.967600 5.855230 6.267513 6.423710 4.546772 3.454986 3.678241 4.915687 5.789348 6.326049 7.000604 7.243668 6.883462 0.000000 C10H10O4 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 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,12,13,8,9,7,6,5,11,10,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.1,14.1/rA:24OO1OO1CC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s1s2s5;s3s4s7;s8;s9;s12s13;s5;s7;s7;s8;s9;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7511432 0.5803518 0.3907133 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= 5460 NPrTT= 28290 LenC2= 5083 LenP2D= 17544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.03D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.811140635300 -686.694246337279 0.116894298020 -686.987641949845 -0.293395612565 -687.022303421613 -0.034661471768 -687.127463257064 -0.105159835451 -687.133530186636 -0.006066929572 -687.133784990564 -0.000254803928 -687.133899046913 -0.000114056349 -687.133904126448 -0.000005079536 -687.133972836318 -0.000068709870 -687.133971745747 0.000001090571 -687.133973134541 -0.000001388794 -687.133973126180 0.000000008361 -687.133973140171 -0.000000013991 -687.133973140815 -0.000000000643 -687.133973140865 -0.000000000050 -687.133973140867 -0.000000000002 -687.133973140866 0.000000000000 -687.133973141 18 6.839288649689e+02 -3.324467021049e+03 1.094888638971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 2.15D+02 6.42D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 8.09D+01 2.11D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 2.47D-01 8.59D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 1.54D-04 1.13D-03. 55 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 3.30D-08 2.69D-05. 8 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 3.82D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 7.35D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.844 -9.248 105.549 3.867 14.593 98.952 237.629 -13.823 172.871 13.704 49.358 215.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1056S 2017-06-20T19:37:43.000+02:00 -18.82139 -18.82019 -18.77860 -18.77839 -10.05017 -10.04892 -9.94331 -9.93416 -9.91987 -9.90644 -9.90595 -9.90583 -9.90542 -9.90509 -1.02811 -1.02704 -0.94797 -0.94740 -0.78677 -0.75134 -0.68409 -0.67425 -0.65132 -0.57693 -0.55952 -0.54806 -0.51817 -0.47375 -0.46397 -0.44104 -0.43566 -0.42845 -0.41265 -0.40622 -0.40435 -0.39197 -0.37714 -0.37116 -0.35426 -0.35159 -0.34305 -0.33168 -0.31823 -0.30340 -0.29885 -0.28705 -0.28556 -0.24623 -0.24327 -0.22454 -0.22279 -0.06914 -0.05679 -0.04069 -0.03617 0.03024 0.03180 0.08665 0.08884 0.10259 0.10741 0.11947 0.13168 0.13410 0.14289 0.14641 0.16060 0.16222 0.17422 0.18454 0.19617 0.21090 0.21861 0.23224 0.24183 0.25638 0.27008 0.27354 0.28078 0.30287 0.30478 0.31789 0.33021 0.34019 0.34962 0.35004 0.36012 0.37044 0.38556 0.38732 0.39407 0.40994 0.41607 0.42150 0.43652 0.44662 0.46093 0.46543 0.47380 0.48070 0.49869 0.50575 0.52774 0.53952 0.56828 0.59456 0.59686 0.61526 0.63032 0.64009 0.65516 0.65935 0.67272 0.69125 0.71045 0.75302 0.77361 0.78609 0.80202 0.81658 0.82517 0.85565 0.87963 0.88902 0.91422 0.92083 0.94133 0.96207 0.96855 0.99498 1.02094 1.05291 1.07981 1.08167 1.12490 1.17072 1.22030 1.24746 1.27687 1.34146 1.39194 1.50414 1.56009 1.58189 1.68676 1.69888 22.28895 22.38340 22.44589 22.54085 22.55774 22.60807 22.64735 22.67252 22.68694 22.77944 41.44124 41.44891 41.52102 41.52681 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 21 22 23 24 O O O O C C C C C C C C C C H H H H H H H H H H -0.426748 -0.202816 -0.407992 -0.238921 -0.321043 0.492634 -0.525618 -0.420107 -0.364959 0.131998 0.209389 -0.227688 -0.241080 -0.239321 0.290534 0.268062 0.289632 0.248756 0.239442 0.227478 0.225373 0.228619 0.383655 0.380721 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.043093 -0.202816 -0.027271 -0.238921 -0.030508 0.492634 0.032076 -0.171350 -0.125517 0.131998 0.209389 -0.000211 -0.015707 -0.010701 0.00000 -4.97192572e-01 -3.03395180e-01 4.23032098e-01 1.33843622e+02 -9.24800339e+00 1.05548537e+02 3.86685311e+00 1.45931678e+01 9.89518197e+01 -9.4430 -7.3990 -0.7917 -0.0012 -0.0008 -0.0007 21.5641 38.1789 40.3614 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 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|A|A|A|A|A|A|A|A|A|A|A|A 21.4738 38.1595 40.3458 55.3311 105.4481 132.4271 180.8551 217.2488 287.9036 319.1057 347.0848 403.4292 429.6862 503.1889 513.5595 562.1763 582.5294 596.4014 616.7185 634.1974 654.6117 686.5090 703.2564 764.2899 792.2634 849.1471 850.7073 912.3934 922.8025 960.5369 973.8832 992.0262 995.1389 1026.4102 1036.7782 1049.8399 1072.3249 1089.5050 1173.3154 1179.1892 1193.7160 1203.4545 1228.8759 1262.9041 1287.0332 1310.7602 1349.6305 1359.2129 1386.0023 1440.2590 1444.1982 1486.7411 1595.0969 1616.4124 1663.2233 1669.4586 3001.6491 3011.0114 3086.6304 3123.7244 3129.9716 3141.2658 3151.0499 3165.3887 3512.0167 3519.3822 9.0089 4.5554 6.3856 9.5383 4.8561 5.6626 3.6139 6.1353 3.9739 6.5249 6.2968 2.7910 3.9788 2.0513 3.2428 3.7924 2.8221 1.7657 5.9179 2.4112 1.8253 3.5059 1.6779 1.9869 3.6677 1.8727 2.1440 2.5483 1.8346 2.6980 1.4235 5.7270 1.3220 2.7164 3.1466 2.2048 2.1074 1.7832 1.0569 1.2304 1.1200 1.6940 1.3977 1.5932 1.5766 1.8026 1.5111 1.8665 6.2125 1.1315 2.0265 2.3286 6.0476 6.1039 8.5606 9.0808 1.0806 1.0630 1.0985 1.0846 1.0879 1.0924 1.0966 1.1017 1.0639 1.0642 0.0024 0.0039 0.0061 0.0172 0.0318 0.0585 0.0696 0.1706 0.1941 0.3915 0.4469 0.2676 0.4328 0.3060 0.5039 0.7062 0.5642 0.3700 1.3261 0.5714 0.4608 0.9735 0.4889 0.6838 1.3564 0.7956 0.9142 1.2499 0.9205 1.4666 0.7955 3.3207 0.7713 1.6861 1.9928 1.4317 1.4277 1.2471 0.8573 1.0080 0.9403 1.4455 1.2436 1.4971 1.5387 1.8248 1.6217 2.0317 7.0315 1.3829 2.4903 3.0326 9.0659 9.3964 13.9526 14.9117 5.7366 5.6782 6.1662 6.2354 6.2792 6.3512 6.4152 6.5037 7.7319 7.7662 0.7619 0.2070 0.5000 1.7652 3.0599 1.2484 1.0956 0.4812 0.6288 4.3874 4.5475 0.2541 4.4365 19.5436 5.5795 88.8065 73.2854 92.0756 4.0989 46.7811 97.4512 19.9443 61.8773 36.6400 0.3954 0.5989 2.5351 16.3585 1.5741 114.1761 0.7475 6.5228 0.0791 21.0124 121.5989 218.9964 125.4920 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