Gaussian 09 GINC-KIMIK2098 CBGUSER 000110717 EM64L-G09RevD.01 9-Aug-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 132.0731 0 1 AuxInfo=1/0/N:6,5,10,7,9,8,4,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4252.inp" -scrdir="/scratch/" chk=000110717.chk nprocshared=8 mem=21GB #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 000110717 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 4 7 8 9 10 24 5 8 11 6 12 13 7 14 15 16 17 18 19 10 20 21 22 23 1.4375 1.4354 1.4188 1.4221 1.4225 0.9725 1.5189 1.5164 1.0971 1.5081 1.0968 1.0935 1.5139 1.0965 1.0932 1.0937 1.0951 1.096 1.0967 1.5165 1.0953 1.0962 1.0934 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 4 8 10 1 1 1 5 5 8 4 4 4 6 6 12 5 5 5 7 7 14 1 1 1 6 6 16 2 2 2 4 4 18 2 2 2 10 10 20 3 3 3 9 9 22 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 9 24 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 4 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 108.4344 111.6318 107.4567 106.1735 109.847 106.3202 113.5147 110.6351 110.0355 101.4869 111.0733 112.863 109.601 113.4199 108.2941 101.9254 109.8171 113.7753 109.9658 112.993 108.2393 106.9554 109.7018 107.6587 112.5739 111.2086 108.6166 108.9141 109.8297 108.6617 110.1266 110.0885 109.1987 109.0466 109.8914 108.9199 109.8887 109.6873 109.3894 109.0413 108.5182 107.8277 111.0298 111.2624 109.0676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 7 7 7 4 4 4 9 9 9 8 8 8 24 24 24 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 2 2 2 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 8 11 6 16 17 4 18 19 10 20 21 9 22 23 6 12 13 6 12 13 6 12 13 2 18 19 2 18 19 2 18 19 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 3 22 23 3 22 23 3 22 23 -15.4618 -138.5783 102.395 -9.2181 -131.5922 110.3834 179.9994 -59.3218 60.0689 179.0348 -60.4579 59.3593 58.0827 179.1441 -62.8463 33.6435 -82.7903 155.3695 154.4214 37.9875 -83.8526 -81.3084 162.2577 40.4176 -61.7845 177.7193 57.2587 179.5293 59.0332 -61.4275 54.935 -65.5612 173.9781 -37.7428 78.8128 -159.701 79.7635 -163.6808 -42.1946 -159.0809 -42.5253 78.9609 30.0041 150.5636 -87.2849 -86.4436 34.1159 156.2674 152.4989 -86.9416 35.2099 -60.8817 179.6029 57.9236 178.6093 59.094 -62.5853 58.3175 -61.1978 177.1229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 144 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= 3916 NPrTT= 19558 LenC2= 3684 LenP2D= 12765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.67D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00299 0.00391 0.00568 0.00936 0.01128 0.01405 0.02972 0.03296 0.04468 0.04863 0.05201 0.05373 0.05552 0.05584 0.05769 0.05804 0.05884 0.06036 0.06125 0.06457 0.06758 0.07006 0.07618 0.07758 0.09634 0.10915 0.11182 0.11287 0.11524 0.11704 0.13329 0.13496 0.13825 0.15204 0.17251 0.19810 0.21674 0.21866 0.22231 0.22759 0.25183 0.28059 0.30242 0.30594 0.30746 0.31374 0.33745 0.33991 0.34051 0.34068 0.34114 0.34165 0.34218 0.34264 0.34342 0.34384 0.34435 0.34582 0.34710 0.35877 0.38582 0.40524 0.42507 0.43887 0.52955 RFO step: Lambda=-9.44724682D-08. 1 2 3 0.00199313 0.00000583 0.00000000 0.00000549 0.00000476 0.00000476 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 A39 A40 A41 A42 A43 A44 A45 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 D56 D57 D58 D59 D60 2.82003 2.80131 2.76546 2.78029 2.76987 1.87647 2.93508 2.88803 2.09257 2.92694 2.09361 2.08392 2.91250 2.08796 2.08559 2.08387 2.09963 2.10706 2.10093 2.89010 2.10143 2.10180 2.08413 2.09744 1.89019 1.97369 1.85361 1.85547 1.93041 1.86021 1.96879 1.94812 1.89775 1.80582 1.92389 1.95580 1.91817 1.97365 1.88602 1.77413 1.92648 1.97057 1.92408 1.97018 1.89636 1.83720 1.87038 1.92007 1.99267 1.93590 1.90489 1.89243 1.91346 1.92975 1.92021 1.90995 1.89812 1.84098 1.92949 1.91821 1.94210 1.92716 1.90533 1.93474 1.85081 1.93652 1.92988 1.90635 1.90499 0.01605 -2.12689 2.09627 -0.42382 -2.55147 1.66282 3.08497 -1.10152 0.99108 3.05091 -1.13103 0.97342 0.88283 2.97818 -1.23856 0.39223 -1.65804 2.52398 2.51080 0.46053 -1.64064 -1.62952 2.60339 0.50223 -1.32314 2.86756 0.78307 2.88456 0.79207 -1.29242 0.71381 -1.37868 2.82001 -0.63072 1.41070 -2.74619 1.42355 -2.81821 -0.69192 -2.75050 -0.70908 1.41722 0.65463 2.70093 -1.42147 -1.38854 0.65777 2.81855 2.77037 -1.46651 0.69427 -1.05532 -3.10283 1.08370 3.13493 1.08741 -1.00924 1.01621 -1.03130 -3.12795 -0.00002 -0.00008 0.00003 -0.00004 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00005 0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00035 0.00001 0.00000 -0.00006 0.00001 0.00018 0.00018 -0.00009 0.00002 0.00003 -0.00001 -0.00011 0.00001 0.00001 -0.00006 0.00013 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00042 -0.00001 0.00001 0.00020 0.00041 -0.00048 -0.00025 0.00035 -0.00023 0.00016 0.00020 -0.00012 0.00007 -0.00003 -0.00025 -0.00030 0.00019 -0.00002 0.00002 0.00010 0.00000 -0.00051 -0.00026 0.00068 0.00023 -0.00009 -0.00003 -0.00007 -0.00001 0.00000 0.00011 -0.00004 0.00002 0.00003 0.00004 -0.00003 0.00000 -0.00006 0.00003 -0.00002 0.00010 0.00000 -0.00015 0.00012 -0.00006 0.00534 0.00527 0.00561 -0.00502 -0.00488 -0.00506 0.00114 0.00121 0.00123 -0.00053 -0.00050 -0.00046 -0.00079 -0.00092 -0.00093 -0.00358 -0.00383 -0.00358 -0.00308 -0.00334 -0.00308 -0.00329 -0.00355 -0.00330 0.00020 0.00020 0.00014 -0.00017 -0.00017 -0.00023 -0.00028 -0.00029 -0.00035 0.00064 0.00058 0.00071 0.00099 0.00093 0.00106 0.00070 0.00064 0.00077 0.00265 0.00212 0.00219 0.00258 0.00205 0.00212 0.00249 0.00197 0.00203 0.00057 0.00055 0.00065 0.00051 0.00049 0.00059 0.00052 0.00050 0.00059 -0.00011 -0.00016 0.00002 -0.00012 -0.00012 0.00004 0.00006 -0.00001 0.00004 0.00007 -0.00004 0.00002 0.00014 -0.00001 0.00000 0.00004 0.00004 0.00004 0.00002 0.00016 0.00004 0.00004 0.00003 0.00002 0.00006 0.00016 -0.00013 -0.00001 0.00016 0.00001 -0.00010 -0.00009 0.00004 -0.00004 -0.00005 -0.00001 0.00004 0.00000 0.00005 -0.00009 -0.00001 0.00007 -0.00008 -0.00002 0.00012 0.00005 0.00009 0.00012 -0.00007 -0.00010 -0.00006 0.00006 -0.00004 -0.00003 -0.00019 0.00023 -0.00003 0.00009 0.00010 -0.00001 -0.00009 0.00007 -0.00015 0.00009 0.00002 -0.00001 0.00003 -0.00008 -0.00003 -0.00023 -0.00020 -0.00034 0.00014 0.00015 0.00011 0.00202 0.00181 0.00172 -0.00084 -0.00083 -0.00096 -0.00039 -0.00030 -0.00033 0.00023 0.00022 0.00020 0.00036 0.00036 0.00034 0.00027 0.00027 0.00024 0.00085 0.00097 0.00099 0.00082 0.00094 0.00096 0.00098 0.00110 0.00112 -0.00009 -0.00023 -0.00003 -0.00015 -0.00030 -0.00010 -0.00005 -0.00020 0.00000 -0.00003 0.00008 -0.00014 0.00007 0.00017 -0.00005 -0.00001 0.00009 -0.00013 0.00068 0.00058 0.00066 0.00055 0.00046 0.00053 0.00075 0.00066 0.00073 -0.00013 -0.00051 0.00003 -0.00011 -0.00018 0.00005 0.00024 0.00017 -0.00005 0.00009 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00016 0.00004 0.00003 0.00018 0.00002 0.00005 0.00005 0.00003 -0.00040 0.00015 -0.00012 0.00017 0.00059 -0.00047 -0.00034 0.00026 -0.00019 0.00011 0.00015 -0.00012 0.00011 -0.00003 -0.00020 -0.00040 0.00019 0.00006 -0.00007 0.00008 0.00012 -0.00048 -0.00016 0.00081 0.00016 -0.00019 -0.00010 -0.00001 -0.00005 -0.00003 -0.00009 0.00019 -0.00001 0.00012 0.00014 -0.00005 -0.00009 0.00001 -0.00012 0.00007 0.00012 -0.00001 -0.00012 0.00004 -0.00009 0.00511 0.00507 0.00526 -0.00487 -0.00472 -0.00496 0.00316 0.00302 0.00295 -0.00137 -0.00133 -0.00142 -0.00118 -0.00122 -0.00127 -0.00335 -0.00361 -0.00338 -0.00272 -0.00298 -0.00275 -0.00302 -0.00328 -0.00306 0.00105 0.00116 0.00112 0.00066 0.00077 0.00073 0.00070 0.00082 0.00077 0.00056 0.00035 0.00068 0.00084 0.00063 0.00097 0.00065 0.00044 0.00078 0.00262 0.00220 0.00204 0.00265 0.00222 0.00207 0.00248 0.00206 0.00190 0.00125 0.00114 0.00131 0.00106 0.00095 0.00112 0.00127 0.00116 0.00133 2.81990 2.80081 2.76549 2.78017 2.76969 1.87652 2.93532 2.88821 2.09252 2.92703 2.09360 2.08393 2.91253 2.08796 2.08559 2.08384 2.09980 2.10710 2.10095 2.89028 2.10145 2.10186 2.08418 2.09746 1.88979 1.97384 1.85349 1.85563 1.93100 1.85974 1.96845 1.94838 1.89756 1.80592 1.92404 1.95567 1.91828 1.97362 1.88582 1.77373 1.92667 1.97063 1.92401 1.97027 1.89648 1.83671 1.87022 1.92088 1.99284 1.93571 1.90480 1.89242 1.91341 1.92972 1.92012 1.91014 1.89811 1.84110 1.92963 1.91816 1.94201 1.92718 1.90521 1.93481 1.85093 1.93651 1.92975 1.90639 1.90490 0.02116 -2.12181 2.10153 -0.42869 -2.55619 1.65787 3.08813 -1.09850 0.99403 3.04955 -1.13237 0.97199 0.88165 2.97696 -1.23983 0.38888 -1.66165 2.52059 2.50808 0.45755 -1.64339 -1.63254 2.60011 0.49917 -1.32209 2.86873 0.78419 2.88521 0.79285 -1.29169 0.71450 -1.37786 2.82078 -0.63016 1.41105 -2.74551 1.42440 -2.81758 -0.69095 -2.74985 -0.70864 1.41799 0.65725 2.70313 -1.41942 -1.38589 0.66000 2.82062 2.77285 -1.46445 0.69618 -1.05407 -3.10170 1.08501 3.13599 1.08836 -1.00812 1.01748 -1.03015 -3.12663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.009618 0.001993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.322898e-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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 4 7 8 9 10 24 5 8 11 6 12 13 7 14 15 16 17 18 19 10 20 21 22 23 1.4923 1.4824 1.4634 1.4713 1.4658 0.993 1.5532 1.5283 1.1073 1.5489 1.1079 1.1028 1.5412 1.1049 1.1036 1.1027 1.1111 1.115 1.1118 1.5294 1.112 1.1122 1.1029 1.1099 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 A40 A41 A42 A43 A44 A45 4 8 10 1 1 1 5 5 8 4 4 4 6 6 12 5 5 5 7 7 14 1 1 1 6 6 16 2 2 2 4 4 18 2 2 2 10 10 20 3 3 3 9 9 22 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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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 D55 D56 D57 D58 D59 7 7 7 4 4 4 9 9 9 8 8 8 24 24 24 1 1 1 8 8 8 11 11 11 1 1 1 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 2 2 2 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 5 8 11 6 16 17 4 18 19 10 20 21 9 22 23 6 12 13 6 12 13 6 12 13 2 18 19 2 18 19 2 18 19 7 14 15 7 14 15 7 14 15 1 16 17 1 16 17 1 16 17 3 22 23 3 22 23 3 22 0.9197 -121.8616 120.1073 -24.283 -146.1886 95.2727 176.756 -63.1124 56.7848 174.8045 -64.8035 55.7727 50.5825 170.6371 -70.9645 22.4731 -94.9988 144.6133 143.8581 26.3862 -94.0017 -93.3647 149.1634 28.7755 -75.8102 164.2994 44.8666 165.2729 45.3825 -74.0502 40.898 -78.9924 161.5749 -36.1376 80.8271 -157.3451 81.5636 -161.4716 -39.6439 -157.592 -40.6273 81.2004 37.5074 154.7522 -81.4441 -79.5573 37.6875 161.4912 158.7304 -84.0248 39.7789 -60.4652 -177.7793 62.0915 179.618 62.304 -57.8253 58.2248 -59.0892 -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|-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 0 132.0731 AuxInfo=1/0/N:6,5,10,7,9,8,4,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826024 0.000000 5.324800 2.798603 0.000000 1.437462 2.388947 4.959785 0.000000 2.364264 3.761385 6.370874 1.518912 0.000000 2.370608 4.686720 7.246215 2.343879 1.508089 0.000000 1.435390 4.217367 6.751903 2.330572 2.347315 1.513930 0.000000 2.417819 1.418756 4.100003 1.516393 2.538598 3.701576 3.548429 0.000000 4.135735 1.422053 2.393907 3.677599 4.886221 5.955800 5.492938 2.350022 0.000000 5.001613 2.393635 1.422490 4.777366 6.143537 7.055762 6.423281 3.678044 1.516490 0.000000 2.038713 2.609008 4.706199 1.097138 2.164573 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0.40803 0.05069 -0.28196 -0.28585 -0.24289 -0.06177 0.19547 0.05952 0.01718 0.03001 -0.14922 0.22252 0.05088 0.27414 0.08807 0.17058 0.00322 0.03497 -0.08939 -0.57657 -0.73035 -0.86211 -0.19425 -0.04492 0.43698 -0.32639 0.78541 0.30469 0.52297 0.34032 -0.26524 -0.54984 1.02015 0.85206 -0.41224 0.06937 -0.07323 -0.21591 0.11937 -0.02575 0.12382 -0.01658 -0.11752 0.05336 -0.15547 0.14688 0.15035 0.14514 -0.10959 -0.01272 -0.00993 0.00798 0.01611 0.00948 -0.01950 -0.00628 -0.04509 0.00600 -0.00205 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85940 0.94444 0.89120 1.03383 1.10005 1.31003 0.23637 0.30082 0.41865 1.13225 0.85949 0.93600 0.89844 0.97479 1.19647 1.28879 0.14597 0.38983 0.43577 1.13226 0.85959 0.94193 0.88934 1.14761 1.32925 0.99494 0.37399 0.52159 0.24860 1.17438 0.81403 0.74761 0.51877 0.90855 0.75216 0.92118 0.02023 0.03768 0.14346 1.17422 0.81422 0.72746 0.60559 0.85995 0.90762 0.93464 0.06205 0.15557 0.24776 1.17422 0.81423 0.72879 0.59720 0.91239 0.86272 0.92535 0.18677 0.07398 0.20617 1.17435 0.81421 0.74800 0.57601 0.71792 0.94505 0.95631 0.05308 0.15136 0.17029 1.17434 0.81410 0.75059 0.57909 0.80180 0.87236 0.95070 0.01986 0.13530 0.18040 1.17433 0.81416 0.75060 0.56284 0.79005 0.91575 0.92192 0.01178 0.12528 0.17217 1.17433 0.81422 0.74663 0.59039 0.93662 0.94847 0.73767 0.16997 0.17777 0.05088 0.52187 0.25677 0.51713 0.26559 0.51700 0.24017 0.51815 0.25333 0.51686 0.24371 0.52191 0.25854 0.52306 0.28009 0.52090 0.29145 0.51941 0.28163 0.52085 0.30104 0.51936 0.27983 0.51946 0.27144 0.51943 0.27313 0.49150 0.15247 3.4881 2.3785 1.3161 4.4222 -63.7794 -60.9501 -59.4458 -0.7541 -8.3231 1.1442 -2.3877 0.4417 1.9459 -0.7541 -8.3231 1.1442 71.4046 -4.5280 -4.3695 -1.5258 -0.7354 37.0056 3.9002 -2.6230 -2.8190 -0.4594 -2667.7329 -300.1335 -182.3586 -47.0877 -145.5219 -5.2054 -4.7543 11.2555 2.5496 -455.1462 -462.5401 -81.9420 -3.6276 3.1105 3.3149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:6,5,10,7,9,8,4,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042773 0.000000 5.630501 2.818535 0.000000 1.492294 2.427187 4.978402 0.000000 2.437452 3.813868 6.313090 1.553178 0.000000 2.403291 4.831194 7.393707 2.435517 1.548870 0.000000 1.482391 4.400648 7.069518 2.411150 2.395515 1.541227 0.000000 2.483500 1.463418 4.141101 1.528282 2.566701 3.736585 3.518624 0.000000 4.340009 1.471263 2.466443 3.770956 5.002583 6.115481 5.626426 2.448383 0.000000 5.232338 2.388466 1.465751 4.804484 6.186724 7.205912 6.646313 3.735679 1.529375 0.000000 2.096745 2.516436 4.572726 1.107339 2.214923 2.983551 3.126621 2.156122 3.951914 4.703625 0.000000 2.989863 4.047220 6.635421 2.197699 1.107892 2.189694 2.812050 2.614461 4.993439 6.344735 3.077944 0.000000 3.343301 4.263855 6.442401 2.216968 1.102763 2.225833 3.375553 3.127639 5.432147 6.544407 2.429400 1.789151 0.000000 2.817073 5.224800 7.558792 2.850259 2.193561 1.104901 2.185071 4.325315 6.613542 7.546340 2.997363 3.089297 2.470786 0.000000 3.370724 5.764099 8.382463 3.409596 2.224337 1.103646 2.217267 4.545075 6.961781 8.144992 4.031151 2.456927 2.749341 1.794124 0.000000 2.092457 5.131943 7.666210 3.283316 3.374837 2.232321 1.102735 4.452792 6.387946 7.256486 3.780467 3.886519 4.248268 2.465151 2.774660 0.000000 2.135247 4.684105 7.464937 2.967091 2.824096 2.198339 1.111078 3.683841 5.707594 6.856096 3.893577 2.801364 3.892422 3.094453 2.468218 1.803900 0.000000 3.434563 2.116919 4.274553 2.178446 2.711164 4.149312 4.282383 1.115008 2.735132 4.063655 2.628841 2.587273 2.945431 4.728928 4.836964 5.287713 4.416884 0.000000 2.616660 2.126191 4.826712 2.168457 2.928279 3.894971 3.415886 1.111763 2.698295 4.108746 3.060182 2.637074 3.713202 4.685736 4.547642 4.370539 3.245294 1.810074 0.000000 4.432808 2.133053 3.437126 4.123351 5.279765 6.275584 5.598092 2.763027 1.112026 2.193109 4.541089 5.109174 5.878035 6.904449 7.038323 6.346032 5.480614 3.191960 2.544179 0.000000 4.960965 2.125073 2.721857 4.106211 5.103746 6.402361 6.142826 2.682660 1.112227 2.182410 4.284582 4.980632 5.372254 6.928481 7.174350 7.010827 6.193787 2.493808 3.003644 1.812686 0.000000 6.232737 3.367017 2.063563 5.792468 7.110890 8.184108 7.610105 4.593522 2.177336 1.102876 5.752111 7.161846 7.460218 8.580207 9.082156 8.245784 7.727276 4.798989 4.837979 2.555325 2.521851 0.000000 5.013525 2.636402 2.131654 4.898468 6.384323 7.198738 6.447747 4.036328 2.165372 1.109917 4.795408 6.621108 6.856564 7.497763 8.171583 6.913624 6.681463 4.616633 4.315739 2.509562 3.095316 1.803134 0.000000 4.904370 2.337913 0.992984 4.209201 5.546933 6.578724 6.333112 3.600916 2.540222 1.986646 3.679965 5.986565 5.637274 6.666227 7.593703 6.908266 6.829876 3.789612 4.430471 3.577673 2.863563 2.867049 2.432602 0.000000 3.6744272 0.4846344 0.4735798 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= 126 126 126 126 126 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 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= 3916 NPrTT= 19558 LenC2= 3666 LenP2D= 12652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.19D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.936317554726 -499.981477502525 -0.045159947799 -500.119604940085 -0.138127437560 -500.126509249685 -0.006904309600 -500.129142357716 -0.002633108031 -500.129225298699 -0.000082940983 -500.129233188091 -0.000007889392 -500.129329510437 -0.000096322346 -500.129329586610 -0.000000076173 -500.129329604356 -0.000000017746 -500.129329614163 -0.000000009808 -500.129329614925 -0.000000000762 -500.129329614965 -0.000000000040 -500.129329614962 0.000000000003 -500.129329615 14 4.986420625213e+02 -2.306219705770e+03 7.396295623873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37231337e+00 9.35756088e-01 5.17808624e-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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017061093 -0.020010890 0.007464023 -0.003700031 -0.024835176 -0.017591823 -0.024304453 0.004298675 -0.023460605 -0.016200931 0.013175974 -0.006051244 -0.000912268 0.016621387 -0.000312098 0.016941050 -0.001815625 -0.008920699 0.016827422 -0.013712479 0.010946520 0.012554429 -0.000935494 -0.000980202 -0.014259979 0.002442026 0.013382853 0.007981532 -0.001850742 0.006912246 -0.004587930 0.004205779 -0.009653959 -0.002072405 0.003587015 0.006283407 0.000128423 0.004589073 -0.003819771 0.002410303 -0.000997930 -0.005967269 0.005486654 0.001286897 0.002257449 0.001474968 -0.007268447 -0.001982121 0.005304739 -0.001108500 0.009375441 0.000356081 0.012461069 -0.003704690 0.005762526 0.003004514 0.010133027 0.000620521 0.003567063 0.012883608 -0.005344062 0.010718132 -0.001827195 -0.004949309 0.003249425 0.000839885 0.003691479 -0.007120027 0.012000418 0.013852334 -0.003551722 -0.008207203 0.024835176 0.009758120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -500.143095879241 -500.143235382395 -0.000139503155 -500.143236361016 -0.000000978620 -500.143237031615 -0.000000670600 -500.143313605635 -0.000076574019 -500.143313710996 -0.000000105361 -500.143313742043 -0.000000031048 -500.143313772668 -0.000000030625 -500.143313774723 -0.000000002054 -500.143313774733 -0.000000000011 -500.143313774746 -0.000000000013 -500.143313775 11 4.977604134526e+02 -2.280977732139e+03 7.276264902562e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 2818572288 MDV= 2784417851 LenX= 2784417851 LenY= 2784401026 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.766938 -18.751432 -18.743692 -9.949736 -9.947221 -9.944357 -9.939901 -9.937564 -9.910238 -9.906971 -0.942241 -0.923920 -0.908054 -0.720694 -0.702996 -0.664122 -0.602664 -0.549796 -0.537549 -0.518617 -0.460687 -0.445647 -0.441758 -0.430478 -0.416399 -0.391664 -0.377838 -0.372703 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15.959258 15.957268 15.957511 2.397444 2.388499 2.598387 1.629817 1.544252 1.666810 1.638290 1.539321 1.481429 1.507097 1.158384 1.255890 1.343106 1.235093 1.405732 1.177144 1.485318 1.225263 1.448173 1.274748 1.368621 1.336649 1.527243 1.167385 2.101297 2.102470 2.177589 2.177461 2.229290 2.226988 1.851730 1.840668 1.294362 1.561827 1.480658 1.254356 1.198609 1.210083 1.636231 1.552113 1.424795 1.375494 1.346024 1.117788 1.342620 1.471840 1.286746 1.536450 1.288273 1.379333 1.511999 1.367099 1.814358 1.479225 1.161279 1.387675 1.516996 1.471514 1.416145 1.820899 1.906983 1.811787 1.990058 1.746729 2.275789 1.887870 2.106633 1.954242 2.191400 1.929470 2.438948 1.817295 2.013278 1.849567 1.810404 2.474080 2.370222 2.635369 2.857816 2.932291 2.903332 2.810560 2.803747 2.793381 2.810864 2.823105 2.975232 2.960905 2.985578 2.865552 2.681047 2.835050 2.763164 2.685214 2.734199 2.691458 2.664335 2.631449 2.702455 2.767024 2.759409 2.881287 2.662526 2.941825 2.926915 4.729281 5.015590 5.298361 57.408864 57.407914 57.411402 57.388615 57.394184 57.386214 57.369510 105.853042 105.848486 105.844252 4.977604134526D+02 PT936.200S Wed Aug 9 20:30:36 2017 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 C C C C C C C H H H H H H H H H H H H H H -0.227114 -0.257802 -0.439112 -0.038033 -0.489069 -0.481807 -0.306575 -0.278556 -0.238891 -0.346940 0.221358 0.217281 0.242835 0.228515 0.239423 0.219546 0.196847 0.187649 0.198960 0.178109 0.200810 0.209100 0.207440 0.356026 0.00000 -9.94436 -9.93990 -9.93756 -9.91024 -9.90697 -0.94224 -0.92392 -0.90805 -0.72069 -0.70300 -0.66412 -0.60266 -0.54980 -0.53755 -0.51862 -0.46069 -0.44565 -0.44176 -0.43048 -0.41640 -0.39166 -0.37784 -0.37270 -0.35917 -0.34893 -0.33637 -0.31718 -0.31250 -0.29934 -0.27765 -0.26630 -0.26251 -0.21170 -0.20596 -0.19473 0.03790 0.06172 0.07711 0.07890 0.09251 0.10173 0.10515 0.11113 0.11825 0.12450 0.14270 0.14400 0.14923 0.16047 0.16807 0.17099 0.17801 0.18766 0.19543 0.21009 0.21223 0.21938 0.23989 0.24402 0.25882 0.27039 0.29319 0.29829 0.31111 0.32632 0.33801 0.34088 0.34822 0.35298 0.36473 0.38982 0.39427 0.41305 0.42930 0.43212 0.45069 0.46632 0.47915 0.49552 0.52218 0.65184 0.68676 0.73406 0.80134 0.84605 0.86080 0.86681 0.88773 0.90202 0.91026 0.91805 0.94412 0.95316 0.95925 0.98087 1.00529 1.02770 1.04853 1.07232 1.08157 1.08790 1.11171 1.11934 1.14925 1.17735 1.18965 1.22478 1.25949 1.29696 1.41991 1.64107 1.73136 1.76012 22.44279 22.48747 22.52018 22.57841 22.58735 22.62726 22.65198 41.48880 41.52515 41.55206 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 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 -18.76694 -18.75143 -18.74369 -9.94974 -9.94722 -9.94436 -9.93990 -9.93756 -9.91024 -9.90697 -0.94224 -0.92392 -0.90805 -0.72069 -0.70300 -0.66412 -0.60266 -0.54980 -0.53755 -0.51862 -0.46069 -0.44565 -0.44176 -0.43048 -0.41640 -0.39166 -0.37784 -0.37270 -0.35917 -0.34893 -0.33637 -0.31718 -0.31250 -0.29934 -0.27765 -0.26630 -0.26251 -0.21170 -0.20596 -0.19473 0.03790 0.06172 0.07711 0.07890 0.09251 0.10173 0.10515 0.11113 0.11825 0.12450 0.14270 0.14400 0.14923 0.16047 0.16807 0.17099 0.17801 0.18766 0.19543 0.21009 0.21223 0.21938 0.23989 0.24402 0.25882 0.27039 0.29319 0.29829 0.31111 0.32632 0.33801 0.34088 0.34822 0.35298 0.36473 0.38982 0.39427 0.41305 0.42930 0.43212 0.45069 0.46632 0.47915 0.49552 0.52218 0.65184 0.68676 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13244 0.85931 0.95131 0.91020 1.01483 1.09709 1.28106 0.25417 0.33833 0.41612 1.13238 0.85940 0.94180 0.91825 0.95760 1.22678 1.22892 0.17871 0.41908 0.42791 1.13236 0.85950 0.94731 0.90640 1.12013 1.33512 0.97921 0.36739 0.53708 0.26484 1.17447 0.81403 0.74619 0.54540 0.89088 0.74572 0.90234 0.02253 0.04674 0.14389 1.17430 0.81424 0.72557 0.63271 0.84080 0.89375 0.92912 0.07384 0.15286 0.25164 1.17430 0.81426 0.72840 0.61533 0.89326 0.86151 0.90822 0.17014 0.10359 0.17923 1.17445 0.81422 0.74759 0.60380 0.71012 0.93996 0.92420 0.06765 0.17560 0.14185 1.17443 0.81413 0.74912 0.60159 0.77089 0.87947 0.93530 0.02483 0.14653 0.16876 1.17443 0.81419 0.74903 0.58988 0.77463 0.92372 0.88675 0.02367 0.14811 0.16075 1.17440 0.81424 0.74466 0.60575 0.92787 0.93756 0.72382 0.15888 0.17399 0.06003 0.51500 0.25793 0.51368 0.27198 0.51339 0.24869 0.51353 0.25881 0.51232 0.26194 0.51641 0.25798 0.51583 0.29683 0.51299 0.29557 0.51129 0.28411 0.51235 0.29806 0.51220 0.28749 0.51505 0.27923 0.51203 0.28117 0.48184 0.16711 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 C C C C C C C H H H H H H H H H H H H H H -0.254870 -0.290821 -0.449342 -0.032201 -0.488848 -0.448238 -0.299442 -0.265056 -0.245165 -0.321207 0.227068 0.214344 0.237919 0.227669 0.225741 0.225607 0.187343 0.191440 0.204596 0.189596 0.200303 0.205718 0.206802 0.351044 0.00000 1.39253309e+00 9.58033102e-01 6.70037811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5395 2.4351 1.7031 4.6215 -64.3571 -62.6049 -58.8886 1.0224 -8.8564 0.9065 -2.4069 -0.6547 3.0615 1.0224 -8.8564 0.9065 78.0030 -2.6566 -3.1964 -1.0789 -8.7712 42.6542 3.9811 -1.6767 -0.1835 -1.9161 -2793.3529 -275.0596 -214.9424 17.1722 -170.2135 22.8695 9.8455 3.3098 12.5977 -470.6060 -493.5130 -86.4930 6.9614 0.6043 11.4979 0 -500.1433138 7.886E-9 3.407E-5 -1.7894603,-0.4867236,2.2761839,0.7601136,-6.5844885,0.6739327 C01 [X(C7H14O3)] 1.3925331 0.9580331 0.6700378 @ 0.000092674 -0.000006286 -0.000042766 -0.000046248 -0.000021266 0.000063620 -0.000039702 -0.000035600 0.000043900 0.000016582 -0.000039142 0.000040045 -0.000010651 0.000024202 0.000047184 0.000045513 0.000010538 -0.000067160 -0.000153512 0.000003681 0.000023706 0.000041689 0.000028538 -0.000024012 0.000065874 -0.000012735 -0.000054633 -0.000026674 -0.000004092 -0.000083218 -0.000001427 0.000003734 -0.000010017 -0.000010986 0.000007674 -0.000005308 -0.000005701 0.000008479 -0.000000586 -0.000008514 -0.000002601 -0.000008403 -0.000007080 -0.000000967 0.000003698 0.000012058 0.000005131 0.000003179 0.000031947 0.000015803 0.000025580 -0.000012719 0.000015385 -0.000006438 -0.000002778 0.000001178 -0.000002085 -0.000009702 -0.000008817 0.000010692 0.000001841 0.000016612 0.000022958 -0.000005178 0.000001318 0.000006466 -0.000005228 -0.000015186 0.000013112 0.000037922 0.000004421 0.000000484 132.0731 AuxInfo=1/0/N:6,5,10,7,9,8,4,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000110717 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:6,5,10,7,9,8,4,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15818.inp" -scrdir="/scratch/" chk=000110717-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110717 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000214 0.000051 0.078829 0.030126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.101218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 555.4475267730 128 296 128 40 40 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 0 132.0731 AuxInfo=1/0/N:6,5,10,7,9,8,4,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042772 0.000000 5.630500 2.818535 0.000000 1.492294 2.427187 4.978402 0.000000 2.437452 3.813868 6.313090 1.553178 0.000000 2.403291 4.831194 7.393707 2.435518 1.548871 0.000000 1.482391 4.400648 7.069517 2.411150 2.395515 1.541227 0.000000 2.483500 1.463418 4.141101 1.528282 2.566702 3.736585 3.518624 0.000000 4.340009 1.471264 2.466442 3.770956 5.002584 6.115482 5.626426 2.448383 0.000000 5.232337 2.388466 1.465751 4.804484 6.186724 7.205912 6.646313 3.735679 1.529375 0.000000 2.096745 2.516436 4.572726 1.107339 2.214923 2.983552 3.126621 2.156123 3.951914 4.703625 0.000000 2.989863 4.047220 6.635421 2.197699 1.107892 2.189694 2.812050 2.614461 4.993440 6.344735 3.077944 0.000000 3.343301 4.263855 6.442400 2.216968 1.102763 2.225833 3.375553 3.127640 5.432147 6.544407 2.429400 1.789151 0.000000 2.817074 5.224799 7.558791 2.850259 2.193561 1.104902 2.185071 4.325315 6.613542 7.546339 2.997362 3.089297 2.470786 0.000000 3.370724 5.764098 8.382462 3.409596 2.224337 1.103645 2.217266 4.545075 6.961781 8.144991 4.031151 2.456927 2.749342 1.794124 0.000000 2.092457 5.131942 7.666209 3.283315 3.374837 2.232321 1.102734 4.452792 6.387946 7.256486 3.780467 3.886519 4.248267 2.465151 2.774659 0.000000 2.135247 4.684105 7.464937 2.967091 2.824096 2.198340 1.111077 3.683842 5.707595 6.856096 3.893577 2.801365 3.892422 3.094453 2.468217 1.803899 0.000000 3.434563 2.116918 4.274552 2.178446 2.711165 4.149313 4.282383 1.115008 2.735132 4.063654 2.628841 2.587274 2.945432 4.728929 4.836965 5.287712 4.416885 0.000000 2.616660 2.126191 4.826711 2.168457 2.928280 3.894972 3.415886 1.111763 2.698296 4.108745 3.060183 2.637075 3.713202 4.685737 4.547642 4.370539 3.245294 1.810074 0.000000 4.432807 2.133052 3.437125 4.123350 5.279766 6.275584 5.598092 2.763027 1.112027 2.193109 4.541089 5.109175 5.878034 6.904449 7.038323 6.346031 5.480614 3.191959 2.544178 0.000000 4.960965 2.125073 2.721857 4.106211 5.103746 6.402361 6.142826 2.682660 1.112227 2.182410 4.284582 4.980632 5.372254 6.928480 7.174349 7.010826 6.193787 2.493807 3.003643 1.812686 0.000000 6.232737 3.367017 2.063562 5.792468 7.110890 8.184108 7.610104 4.593521 2.177336 1.102877 5.752110 7.161846 7.460218 8.580207 9.082155 8.245784 7.727276 4.798988 4.837978 2.555325 2.521851 0.000000 5.013525 2.636403 2.131654 4.898468 6.384323 7.198739 6.447747 4.036329 2.165373 1.109918 4.795408 6.621108 6.856564 7.497763 8.171583 6.913624 6.681463 4.616633 4.315739 2.509563 3.095316 1.803134 0.000000 4.904371 2.337914 0.992984 4.209202 5.546934 6.578725 6.333112 3.600917 2.540222 1.986646 3.679965 5.986566 5.637274 6.666227 7.593703 6.908266 6.829876 3.789612 4.430471 3.577673 2.863564 2.867048 2.432602 0.000000 C7H14O3 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 0 132.0731 AuxInfo=1/0/N:6,5,10,7,9,8,4,3,2,1/rA:24OOOCCCCCCCHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s1s6;s2s4;s2;s3s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.6744273 0.4846344 0.4735798 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= 3916 NPrTT= 19558 LenC2= 3666 LenP2D= 12652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.19D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.968920166971 -500.005239055209 -0.036318888238 -500.131769665271 -0.126530610062 -500.139956291944 -0.008186626672 -500.143153064575 -0.003196772632 -500.143295904638 -0.000142840062 -500.143305003802 -0.000009099164 -500.143324627857 -0.000019624056 -500.143324672549 -0.000000044691 -500.143324711898 -0.000000039350 -500.143324722241 -0.000000010343 -500.143324724130 -0.000000001889 -500.143324724181 -0.000000000051 -500.143324724186 -0.000000000005 -500.143324724 14 4.977603491365e+02 -2.280977659373e+03 7.276264587397e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 2818572288 MDV= 2784417635 LenX= 2784417635 LenY= 2784400810 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= 8256 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165229. 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= 8256 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= 4.69D-15 1.33D-09 XBig12= 7.68D+01 2.15D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 7.20D+00 4.53D-01. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 1.77D-02 1.47D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 5.66D-06 2.03D-04. 34 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 1.81D-10 1.62D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 9.54D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 325 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.058 -0.183 75.819 1.789 1.733 73.016 138.218 -1.498 121.553 -0.605 2.798 120.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT479.300S Wed Aug 9 20:31:49 2017 -18.76694 -18.75145 -18.74369 -9.94974 -9.94722 -9.94435 -9.93990 -9.93756 -9.91024 -9.90697 -0.94224 -0.92393 -0.90805 -0.72069 -0.70299 -0.66412 -0.60267 -0.54980 -0.53755 -0.51862 -0.46069 -0.44565 -0.44176 -0.43048 -0.41640 -0.39166 -0.37784 -0.37270 -0.35917 -0.34893 -0.33637 -0.31718 -0.31250 -0.29934 -0.27765 -0.26630 -0.26251 -0.21170 -0.20596 -0.19474 0.03791 0.06172 0.07710 0.07890 0.09251 0.10173 0.10515 0.11114 0.11824 0.12450 0.14269 0.14400 0.14922 0.16047 0.16808 0.17099 0.17802 0.18766 0.19542 0.21009 0.21223 0.21939 0.23989 0.24402 0.25882 0.27039 0.29319 0.29829 0.31110 0.32631 0.33801 0.34087 0.34823 0.35296 0.36473 0.38983 0.39427 0.41307 0.42930 0.43213 0.45070 0.46630 0.47913 0.49552 0.52218 0.65184 0.68676 0.73406 0.80134 0.84605 0.86079 0.86680 0.88772 0.90202 0.91026 0.91805 0.94412 0.95317 0.95925 0.98087 1.00528 1.02769 1.04853 1.07231 1.08157 1.08790 1.11171 1.11933 1.14925 1.17733 1.18965 1.22478 1.25948 1.29697 1.41993 1.64108 1.73136 1.76012 22.44279 22.48747 22.52018 22.57841 22.58735 22.62726 22.65199 41.48880 41.52515 41.55204 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 C C C C C C C H H H H H H H H H H H H H H -0.254836 -0.290850 -0.449356 -0.032324 -0.488769 -0.448212 -0.299505 -0.265127 -0.245055 -0.321203 0.227094 0.214336 0.237920 0.227672 0.225723 0.225623 0.187364 0.191467 0.204630 0.189575 0.200287 0.205719 0.206784 0.351043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.254836 -0.290850 -0.098313 0.194770 -0.036513 0.005183 0.113483 0.130970 0.144807 0.091300 0.00000 -1.37026358e+00 -6.16200358e-01 1.02398105e+00 1.06058283e+02 -1.83206957e-01 7.58188654e+01 1.78907987e+00 1.73326080e+00 7.30162936e+01 -6.2080 -0.0010 -0.0010 -0.0008 5.5499 9.5085 38.1471 43.2938 57.4486 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 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