Gaussian 09 GINC-KIMIK2029 CBGUSER 000202843 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,13,14,11,12,7,6,8,9,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s3s7;s2s4s5;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12455.inp" -scrdir="/scratch/" chk=000202843.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000202843 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 16 16 16 16 12 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 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 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 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 R25 R26 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 5 9 10 25 9 10 6 8 10 7 16 17 9 18 19 11 12 13 20 14 21 15 22 15 23 24 1.4553 1.4061 1.3844 0.9948 1.1955 1.1986 1.5504 1.5106 1.542 1.5277 1.1079 1.1074 1.5088 1.1084 1.1093 1.3997 1.4039 1.3987 1.0942 1.3954 1.092 1.3975 1.0896 1.4005 1.089 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 1 1 1 6 6 8 5 5 5 7 7 16 6 6 6 9 9 18 5 5 11 1 1 3 2 2 4 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 2 5 5 5 5 5 5 6 6 6 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 15 15 15 9 25 6 8 10 8 10 10 7 16 17 16 17 17 9 18 19 18 19 19 11 12 12 3 7 7 4 5 5 13 20 20 14 21 21 15 22 22 15 23 23 14 24 24 111.4301 112.5284 106.3471 108.624 104.8568 114.3045 112.4054 109.7445 105.5141 110.3271 111.5138 111.3777 112.532 105.676 105.5956 112.5422 112.5116 110.5907 110.1998 105.4848 120.4866 119.2359 120.2772 118.0719 109.8293 132.0959 120.0502 108.7254 131.2237 119.6875 119.7978 120.5134 119.7178 119.9304 120.3475 120.1536 119.7096 120.1364 120.1086 119.9227 119.9683 120.0517 120.0306 119.9172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 9 9 9 5 5 25 25 1 1 1 8 8 8 10 10 10 1 1 6 6 10 10 1 1 6 6 8 8 5 5 5 16 16 16 17 17 17 6 6 18 18 19 19 5 5 12 12 5 5 11 11 8 8 20 20 8 8 21 21 11 11 22 22 12 12 23 23 1 1 1 1 1 2 2 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 6 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estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5720 LenP2D= 19793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.99D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00286 0.00434 0.00810 0.01523 0.01916 0.02061 0.02087 0.02098 0.02101 0.02108 0.02115 0.02123 0.02128 0.02403 0.03504 0.04362 0.04818 0.05012 0.05366 0.05815 0.06426 0.06841 0.08483 0.08643 0.10840 0.11143 0.14566 0.15653 0.15980 0.15995 0.16000 0.16002 0.16027 0.19335 0.21980 0.22014 0.22222 0.23101 0.23701 0.24872 0.25797 0.26350 0.26483 0.28863 0.29526 0.31235 0.32644 0.32662 0.32861 0.32999 0.33509 0.34462 0.34611 0.34845 0.34900 0.34915 0.35899 0.41619 0.41912 0.43364 0.45492 0.45785 0.46009 0.47141 0.48090 0.49288 0.86568 1.07635 RFO step: Lambda=-3.42595622D-08. 1 2 0.00109658 0.00000058 0.00000041 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 D61 D62 D63 D64 D65 D66 D67 2.80999 2.69441 2.65282 1.88067 2.33538 2.34780 2.95430 2.89385 2.93223 2.91410 2.08498 2.07741 2.89641 2.07981 2.09091 2.67603 2.67834 2.67020 2.06605 2.66755 2.06976 2.67079 2.07019 2.67318 2.07033 2.07044 1.92155 1.90845 1.82059 1.90086 1.86510 2.01023 1.94720 1.91192 1.79764 1.89097 1.95261 1.92948 1.98784 1.90177 1.81772 1.99572 1.96103 1.91877 1.88858 1.87920 2.09600 2.09695 2.09019 2.12048 1.89766 2.26501 2.14410 1.91985 2.21918 2.09285 2.08183 2.10840 2.09579 2.09591 2.09137 2.10096 2.08649 2.09573 2.09815 2.08889 2.09615 2.08836 2.09786 2.09696 -0.36423 -2.51919 1.70009 -3.10548 0.04412 0.06875 -3.06224 0.52977 -1.51463 2.67177 2.61211 0.56771 -1.52907 -1.47749 2.76129 0.66451 -0.28802 2.86472 -2.32535 0.82739 1.74618 -1.38427 -2.93480 0.21796 -0.95515 2.19762 1.29172 -1.83870 -0.50011 -2.59455 1.53982 1.51683 -0.57761 -2.72643 -2.61835 1.57039 -0.57843 0.29870 -2.83400 2.44431 -0.68839 -1.79095 1.35953 3.14014 0.01368 -0.01255 -3.13901 -3.14095 0.01657 0.01176 -3.11392 0.00634 -3.13587 3.13257 -0.00964 -0.00471 3.13944 3.12101 -0.01803 0.00074 3.14033 -3.14024 -0.00064 -0.00155 -3.14115 3.13748 -0.00212 -0.00002 -0.00009 -0.00002 -0.00002 -0.00006 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00005 -0.00006 -0.00001 -0.00001 0.00004 0.00014 0.00001 -0.00015 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00009 -0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00018 0.00012 0.00011 -0.00008 -0.00004 0.00001 0.00002 -0.00002 0.00010 -0.00007 0.00010 -0.00012 0.00007 -0.00007 -0.00008 0.00009 -0.00001 0.00001 0.00004 -0.00005 -0.00006 0.00004 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00016 0.00012 0.00043 -0.00012 -0.00019 -0.00045 -0.00048 -0.00038 -0.00044 -0.00047 -0.00037 -0.00042 -0.00045 -0.00035 -0.00096 -0.00086 -0.00098 -0.00089 -0.00085 -0.00075 -0.00072 -0.00079 -0.00077 -0.00084 -0.00080 -0.00087 0.00067 0.00080 0.00086 0.00065 0.00077 0.00084 0.00064 0.00076 0.00083 -0.00068 -0.00034 -0.00077 -0.00043 -0.00088 -0.00054 0.00012 0.00016 0.00002 0.00007 -0.00012 -0.00008 -0.00002 0.00001 -0.00001 -0.00002 -0.00006 -0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00015 -0.00004 -0.00002 -0.00005 0.00001 -0.00004 -0.00007 0.00004 0.00000 0.00003 0.00000 0.00010 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 0.00007 -0.00001 -0.00005 0.00008 0.00011 -0.00012 -0.00001 -0.00006 0.00000 0.00013 -0.00002 0.00002 -0.00008 0.00001 -0.00004 0.00002 0.00002 0.00004 -0.00005 -0.00005 0.00002 0.00002 0.00008 -0.00005 -0.00003 0.00012 -0.00011 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00015 -0.00025 -0.00025 0.00018 0.00011 -0.00002 -0.00014 0.00010 0.00015 0.00016 0.00010 0.00015 0.00016 0.00008 0.00012 0.00013 -0.00071 -0.00061 -0.00073 -0.00063 -0.00065 -0.00055 -0.00061 -0.00075 -0.00064 -0.00077 -0.00059 -0.00073 -0.00005 -0.00006 0.00002 -0.00008 -0.00010 -0.00001 -0.00018 -0.00020 -0.00011 -0.00003 -0.00011 -0.00005 -0.00013 -0.00008 -0.00016 0.00009 0.00018 -0.00001 0.00008 -0.00009 -0.00018 0.00001 -0.00008 0.00002 0.00004 -0.00007 -0.00005 -0.00002 -0.00006 0.00006 0.00003 -0.00004 -0.00003 -0.00005 -0.00005 0.00004 0.00003 0.00007 0.00007 -0.00011 -0.00020 -0.00011 -0.00003 -0.00006 0.00005 0.00010 -0.00006 -0.00011 0.00000 0.00002 0.00002 0.00010 0.00003 -0.00003 0.00003 -0.00004 0.00000 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00013 0.00004 0.00000 -0.00006 0.00012 0.00013 -0.00030 0.00011 0.00005 -0.00007 0.00009 -0.00001 0.00004 -0.00010 0.00011 -0.00011 0.00012 -0.00010 0.00011 -0.00012 -0.00013 0.00012 0.00001 0.00009 -0.00001 -0.00008 0.00006 -0.00006 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00013 -0.00026 -0.00042 0.00030 0.00054 -0.00014 -0.00033 -0.00034 -0.00033 -0.00021 -0.00033 -0.00032 -0.00021 -0.00034 -0.00033 -0.00021 -0.00167 -0.00147 -0.00171 -0.00152 -0.00150 -0.00130 -0.00134 -0.00154 -0.00141 -0.00162 -0.00139 -0.00160 0.00063 0.00073 0.00088 0.00057 0.00067 0.00082 0.00046 0.00057 0.00072 -0.00071 -0.00045 -0.00083 -0.00056 -0.00097 -0.00070 0.00021 0.00034 0.00002 0.00015 -0.00021 -0.00026 -0.00001 -0.00007 0.00001 0.00002 -0.00013 -0.00011 -0.00002 -0.00005 0.00004 0.00001 -0.00004 -0.00001 -0.00005 -0.00002 0.00004 0.00001 0.00007 0.00004 2.80988 2.69421 2.65271 1.88064 2.33532 2.34785 2.95440 2.89379 2.93212 2.91410 2.08501 2.07743 2.89651 2.07984 2.09088 2.67606 2.67830 2.67020 2.06606 2.66757 2.06976 2.67082 2.07018 2.67318 2.07033 2.07045 1.92169 1.90849 1.82060 1.90080 1.86522 2.01036 1.94690 1.91203 1.79769 1.89090 1.95270 1.92947 1.98788 1.90167 1.81783 1.99561 1.96115 1.91867 1.88869 1.87908 2.09587 2.09707 2.09020 2.12057 1.89765 2.26493 2.14416 1.91978 2.21919 2.09286 2.08186 2.10836 2.09580 2.09595 2.09133 2.10094 2.08651 2.09573 2.09814 2.08890 2.09614 2.08838 2.09786 2.09695 -0.36436 -2.51945 1.69967 -3.10518 0.04467 0.06862 -3.06257 0.52943 -1.51496 2.67156 2.61178 0.56740 -1.52928 -1.47783 2.76097 0.66430 -0.28969 2.86325 -2.32706 0.82587 1.74468 -1.38557 -2.93614 0.21642 -0.95656 2.19600 1.29033 -1.84030 -0.49949 -2.59382 1.54070 1.51740 -0.57693 -2.72560 -2.61790 1.57096 -0.57771 0.29799 -2.83445 2.44348 -0.68895 -1.79192 1.35883 3.14035 0.01403 -0.01254 -3.13886 -3.14115 0.01630 0.01174 -3.11398 0.00635 -3.13584 3.13244 -0.00975 -0.00472 3.13939 3.12105 -0.01802 0.00069 3.14032 -3.14029 -0.00066 -0.00151 -3.14114 3.13755 -0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000012 0.003622 0.001097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.960498e-08 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 R25 R26 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 5 9 10 25 9 10 6 8 10 7 16 17 9 18 19 11 12 13 20 14 21 15 22 15 23 24 1.487 1.4258 1.4038 0.9952 1.2358 1.2424 1.5633 1.5314 1.5517 1.5421 1.1033 1.0993 1.5327 1.1006 1.1065 1.4161 1.4173 1.413 1.0933 1.4116 1.0953 1.4133 1.0955 1.4146 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 1 1 1 6 6 8 5 5 5 7 7 16 6 6 6 9 9 18 5 5 11 1 1 3 2 2 4 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 2 5 5 5 5 5 5 6 6 6 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 15 15 15 9 25 6 8 10 8 10 10 7 16 17 16 17 17 9 18 19 18 19 19 11 12 12 3 7 7 4 5 5 13 20 20 14 21 21 15 22 22 15 23 23 14 24 24 110.097 109.3463 104.3123 108.9112 106.8622 115.1775 111.5664 109.5451 102.9972 108.3446 111.8763 110.5511 113.895 108.9636 104.1474 114.3462 112.3585 109.9373 108.2079 107.6702 120.0917 120.1463 119.7589 121.4945 108.7281 129.7755 122.8476 109.9993 127.1499 119.9117 119.28 120.8025 120.0801 120.0868 119.8269 120.3764 119.5472 120.0764 120.2149 119.6844 120.1005 119.6542 120.1987 120.147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 9 9 9 5 5 25 25 1 1 1 8 8 8 10 10 10 1 1 6 6 10 10 1 1 6 6 8 8 5 5 5 16 16 16 17 17 17 6 6 18 18 19 19 5 5 12 12 5 5 11 11 8 8 20 20 8 8 21 21 11 11 22 22 12 12 23 1 1 1 1 1 2 2 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 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 9 9 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 8 10 3 7 4 5 7 16 17 7 16 17 7 16 17 11 12 11 12 11 12 2 4 2 4 2 4 9 18 19 9 18 19 9 18 19 1 3 1 3 1 3 13 20 13 20 14 21 14 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 -20.8687 -144.3391 97.4078 -177.9309 2.5281 3.9394 -175.4535 30.3535 -86.782 153.0811 149.6631 32.5277 -87.6093 -84.654 158.2105 38.0736 -16.5023 164.1363 -133.2328 47.4058 100.0486 -79.3127 -168.1516 12.4883 -54.7258 125.9141 74.0103 -105.3497 -28.6544 -148.6568 88.225 86.908 -33.0945 -156.2127 -150.0207 89.9768 -33.1413 17.1144 -162.3763 140.0489 -39.4418 -102.6141 77.8952 179.917 0.7839 -0.7192 -179.8522 -179.963 0.9492 0.6736 -178.4143 0.3633 -179.6719 179.4829 -0.5523 -0.2697 179.8766 178.8206 -1.0332 0.0421 179.9278 -179.9225 -0.0369 -0.0891 -179.9748 179.7641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:15,13,14,11,12,7,6,8,9,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s3s7;s2s4s5;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.571762 0.000000 2.233505 5.395868 0.000000 2.776986 2.239453 4.511561 0.000000 1.455292 2.380138 3.472474 2.500082 0.000000 2.406634 2.794757 3.597978 3.634815 1.550448 0.000000 2.385984 3.938551 2.474742 4.176355 2.450499 1.527724 0.000000 2.409165 3.077980 4.482174 3.353168 1.510642 2.571758 3.657603 0.000000 1.406089 4.304212 1.195546 3.752945 2.364367 2.418647 1.508811 3.495831 0.000000 2.376220 1.384420 4.306613 1.198602 1.542002 2.569864 3.411562 2.496735 3.313898 0.000000 2.691267 4.373576 4.510804 4.112584 2.527207 3.630751 4.361129 1.399723 3.804080 3.547484 0.000000 3.723172 3.051531 5.778075 4.029982 2.514852 3.152724 4.537307 1.403875 4.710515 3.077531 2.431373 0.000000 4.088805 5.350262 5.819012 5.255452 3.808876 4.797861 5.639757 2.419679 5.162113 4.709917 1.398699 2.800299 0.000000 4.826745 4.338550 6.843096 5.189591 3.798611 4.445729 5.774016 2.420817 5.857786 4.366098 2.801384 1.395428 2.423706 0.000000 4.973432 5.337790 6.861078 5.713217 4.304438 5.129053 6.241228 2.793918 6.045696 5.043080 2.423409 2.422647 1.397451 1.400474 0.000000 3.080385 3.478915 4.208453 4.536012 2.196508 1.107870 2.189797 2.588563 3.101186 3.409469 3.551807 2.917253 4.500882 4.018334 4.692359 0.000000 3.254632 2.310776 4.430994 3.688754 2.211228 1.107399 2.203829 3.227292 3.274945 2.606847 4.471614 3.451076 5.569552 4.789065 5.700376 1.765417 0.000000 3.191520 4.885536 2.826112 5.253484 3.302688 2.204718 1.108391 4.248310 2.163640 4.440908 4.805814 5.063069 5.969767 6.175516 6.567931 2.365774 2.889359 0.000000 3.100205 4.068437 2.891566 4.317836 3.148207 2.205032 1.109293 4.518669 2.159373 3.686718 5.328846 5.307941 6.639051 6.619555 7.195599 3.007551 2.386804 1.765103 0.000000 2.280098 4.839415 3.774480 4.141964 2.732796 3.853507 4.203492 2.163058 3.310411 3.772892 1.094232 3.420967 2.169769 3.895552 3.417974 3.937121 4.802709 4.635928 5.157064 0.000000 4.117995 2.442856 6.117926 3.991712 2.712323 3.017714 4.525703 2.166355 4.968509 2.947571 3.419065 1.091988 3.892167 2.163198 3.414622 2.869353 2.952771 5.103255 5.121495 4.319220 0.000000 4.697148 6.353112 6.187840 6.021153 4.682593 5.688443 6.358151 3.406283 5.711926 5.599033 2.157335 3.889855 1.089567 3.412058 2.160768 5.393369 6.534721 6.617916 7.383470 2.494289 4.981689 0.000000 5.812704 4.790653 7.834896 5.920944 4.669754 5.156710 6.571292 3.408850 6.803719 5.081566 3.890418 2.156240 3.409954 1.089045 2.161264 4.668306 5.324343 6.947691 7.354848 4.984572 2.490431 4.310911 0.000000 6.028964 6.335458 7.863001 6.724570 5.393787 6.181576 7.290464 3.883286 7.089887 6.095187 3.410392 3.408520 2.159476 2.160987 1.089369 5.675793 6.732642 7.559357 8.260114 4.318155 4.313189 2.489670 2.487796 0.000000 4.336997 0.994784 6.109381 2.368967 3.281652 3.745275 4.779716 3.932942 5.085204 1.990361 5.163087 3.818663 6.081860 4.993455 6.012843 4.459387 3.162279 5.765211 4.761698 5.610355 3.162472 7.065382 5.338989 6.960770 0.000000 0.9240575 0.4840979 0.3979883 -10.03520 -10.00235 -9.93475 -9.92870 -9.92791 -9.91235 -9.91179 -9.91105 -9.91046 -9.90911 -1.05510 -1.03469 -0.97059 -0.96437 -0.79956 -0.75847 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1.10789 1.13155 1.16373 1.17696 1.20920 1.25339 1.29765 1.33819 1.39633 1.49767 1.58347 1.64273 1.70167 1.78635 22.27990 22.41474 22.45419 22.52729 22.54963 22.56023 22.62408 22.65302 22.68168 22.68940 22.79168 41.43828 41.51499 41.52596 41.55931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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|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|V|V|V|V|V|V|V -18.82175 -18.80946 -18.78365 -18.76691 -10.05073 -10.03520 -10.00235 -9.93475 -9.92870 -9.92791 -9.91235 -9.91179 -9.91105 -9.91046 -9.90911 -1.05510 -1.03469 -0.97059 -0.96437 -0.79956 -0.75847 -0.73025 -0.68784 -0.67036 -0.60862 -0.59184 -0.56015 -0.54821 -0.51243 -0.49614 -0.48534 -0.44990 -0.43106 -0.42723 -0.41802 -0.41548 -0.40990 -0.39810 -0.38756 -0.38087 -0.37306 -0.36231 -0.35904 -0.33394 -0.32601 -0.32238 -0.31368 -0.30378 -0.29275 -0.26957 -0.25212 -0.23906 -0.23640 -0.23064 -0.06648 -0.04643 -0.04562 -0.03626 0.02155 0.04068 0.08060 0.08560 0.08934 0.10599 0.11375 0.11875 0.12293 0.13114 0.13773 0.14997 0.15432 0.15854 0.18685 0.19808 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S 1.13241 0.85920 0.95039 0.92676 1.08034 1.15655 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1.17438 0.81410 0.75484 0.51823 0.92885 0.86570 0.82818 0.07015 0.10510 0.18277 1.17439 0.81413 0.75647 0.52420 0.94087 0.85824 0.81946 0.14009 0.08009 0.13143 0.51033 0.23206 0.50748 0.21389 0.50436 0.22744 0.50420 0.23001 0.51031 0.20309 0.51485 0.21827 0.51820 0.24594 0.51896 0.24938 0.51867 0.24657 0.46895 0.14441 2.3368 2.3416 -4.8757 5.8920 -85.3115 -79.7219 -90.5616 -7.5544 10.5320 -2.7845 -0.1132 5.4764 -5.3633 -7.5544 10.5320 -2.7845 40.5156 31.8477 -13.2576 12.0668 12.0236 -29.1466 -0.4451 -17.1880 -6.7866 -14.8307 -2254.8090 -776.0918 -519.9891 -96.2163 53.7627 -21.1617 17.5804 28.7493 18.0806 -591.4130 -484.0219 -264.7517 6.0403 44.2308 20.4735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,13,14,11,12,7,6,8,9,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s3s7;s2s4s5;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675137 0.000000 2.324074 5.462836 0.000000 2.779359 2.325139 4.336970 0.000000 1.486981 2.422461 3.559547 2.505919 0.000000 2.409259 2.903854 3.624473 3.613640 1.563350 0.000000 2.405312 3.812643 2.510023 3.813542 2.430319 1.542074 0.000000 2.456054 3.040789 4.687382 3.426357 1.531359 2.612679 3.786136 0.000000 1.425821 4.313644 1.235832 3.519748 2.387698 2.425407 1.532715 3.627759 0.000000 2.440768 1.403812 4.294400 1.242402 1.551667 2.575865 3.176328 2.518455 3.225071 0.000000 2.755232 4.223233 4.889665 3.993749 2.554394 3.784859 4.685703 1.416092 4.085282 3.447440 0.000000 3.771466 3.152009 5.908151 4.327892 2.556143 3.100727 4.557200 1.417318 4.773047 3.256640 2.450820 0.000000 4.157357 5.205841 6.217819 5.211265 3.852888 4.950984 5.990127 2.448982 5.453007 4.655588 1.413007 2.824246 0.000000 4.888870 4.383718 7.044862 5.470419 3.854267 4.451423 5.890311 2.450909 5.984321 4.516183 2.827757 1.411605 2.444765 0.000000 5.047688 5.277404 7.181292 5.847849 4.365230 5.226184 6.504895 2.833872 6.272727 5.097309 2.452303 2.450201 1.413323 1.414588 0.000000 2.862428 3.760891 3.981051 4.549304 2.178794 1.103326 2.188574 2.671001 2.901554 3.484365 3.723035 2.977752 4.712073 4.150604 4.892520 0.000000 3.349047 2.472508 4.564271 3.820587 2.221101 1.099318 2.227070 3.119466 3.374308 2.696996 4.460409 3.198190 5.518919 4.562484 5.566185 1.792802 0.000000 3.260807 4.789474 2.781652 4.910618 3.383076 2.233523 1.100590 4.578256 2.170470 4.257670 5.432639 5.243908 6.666110 6.513603 7.138548 2.452800 2.823779 0.000000 3.001006 3.655829 2.951663 3.585123 2.937385 2.213677 1.106461 4.423766 2.152507 3.135665 5.387624 5.146012 6.728386 6.536643 7.224473 3.094022 2.476831 1.781804 0.000000 2.347427 4.639869 4.259502 3.846188 2.743893 4.047816 4.603044 2.171414 3.671814 3.581656 1.093307 3.437333 2.184969 3.920994 3.446955 4.091474 4.869579 5.352802 5.279926 0.000000 4.168428 2.741639 6.152468 4.438025 2.761307 2.862575 4.392077 2.182847 4.946080 3.251385 3.444359 1.095270 3.919374 2.174910 3.440819 2.843132 2.592481 5.035555 4.853352 4.342318 0.000000 4.767571 6.166967 6.660271 5.889109 4.726291 5.878819 6.782293 3.439022 6.056664 5.498425 2.173340 3.919733 1.095495 3.439202 2.179324 5.626106 6.525208 7.433824 7.537156 2.513158 5.014851 0.000000 5.873681 4.899444 7.992113 6.292360 4.728414 5.120058 6.625687 3.441575 6.891782 5.287048 3.923318 2.173624 3.439233 1.095572 2.180786 4.776593 5.043543 7.190408 7.231283 5.016542 2.498981 4.347258 0.000000 6.107446 6.273470 8.204454 6.869706 5.460859 6.287738 7.578339 3.929501 7.332918 6.155190 3.445028 3.442939 2.180747 2.181333 1.095630 5.893364 6.595650 8.176405 8.313174 4.353890 4.345207 2.513437 2.514286 0.000000 4.401496 0.995210 6.103841 2.410628 3.296067 3.842226 4.584157 3.880804 5.028663 1.971491 4.936160 3.970843 5.864141 5.079950 5.930581 4.742511 3.362573 5.579299 4.245041 5.295623 3.570393 6.773522 5.532339 6.874824 0.000000 0.9774270 0.4446395 0.3879436 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5707 LenP2D= 19676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.01D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -724.835275261800 -724.715643682136 0.119631579664 -725.046375100365 -0.330731418230 -725.090202746339 -0.043827645973 -725.157038025770 -0.066835279432 -725.164681203751 -0.007643177981 -725.164964864908 -0.000283661156 -725.165001431342 -0.000036566434 -725.165004620120 -0.000003188778 -725.164996416619 0.000008203501 -725.164996334190 0.000000082428 -725.164996765335 -0.000000431145 -725.164996878431 -0.000000113096 -725.164996906927 -0.000000028496 -725.164996907736 -0.000000000809 -725.164996907744 -0.000000000008 -725.164996907784 -0.000000000040 -725.164996907785 -0.000000000002 -725.164996908 18 7.226133300816e+02 -3.675271929196e+03 1.237679355267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.19355945e-01 9.21250595e-01 -1.91823267e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005490221 -0.000436409 0.004446162 0.007552463 0.014177317 -0.024592154 -0.049478961 -0.044782184 0.027159572 -0.020992517 0.006659562 0.068835559 -0.003663757 0.005905123 0.008925479 0.004465222 0.007078944 -0.021085181 -0.009286073 0.000537471 -0.014640762 -0.001135268 0.004349258 -0.001560468 0.030074980 0.026927117 -0.016702438 0.015440131 -0.005804999 -0.051175651 -0.007386444 -0.007376395 0.007961031 -0.001916419 0.006630122 -0.005504282 0.002451179 -0.007325058 0.004731460 0.007147525 0.004133860 -0.005076380 0.011523027 -0.002644597 -0.000222257 -0.000897006 -0.000316886 0.004887268 0.001170094 -0.003858555 0.003747509 -0.000011813 0.000668769 0.004700074 0.001414399 -0.001897163 0.003795728 0.000168430 0.001166187 -0.000603957 -0.000441368 0.001330720 -0.001324833 0.001196386 -0.003127855 0.002186317 0.002993082 0.002336820 -0.002424826 0.004303554 -0.001137365 0.000178974 -0.000181067 -0.003193804 0.003358057 0.068835559 0.015422964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.179021605040 -725.179054431566 -0.000032826526 -725.179054454233 -0.000000022667 -725.179054561276 -0.000000107043 -725.179054664367 -0.000000103091 -725.179054674093 -0.000000009725 -725.179054674382 -0.000000000289 -725.179054674406 -0.000000000024 -725.179054674389 0.000000000016 -725.179054674 9 7.218039380018e+02 -3.650643515911e+03 1.225832562009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 V V V V V V V -18.832413 -18.814858 -18.789420 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S 1.13246 0.85915 0.95397 0.93039 1.05250 1.13986 1.20433 0.24230 0.34608 0.39068 1.13236 0.85939 0.95218 0.89060 1.25458 0.99571 1.19667 0.49690 0.21554 0.43288 1.13255 0.85912 0.98320 0.84099 1.13276 1.03704 1.20301 0.31999 0.29150 0.37727 1.13257 0.85909 0.98297 0.84608 1.01682 1.30039 1.05028 0.33341 0.42725 0.23184 1.17446 0.81373 0.73994 0.60200 0.88219 0.78289 0.85078 -0.01900 0.02990 -0.00513 1.17427 0.81420 0.72432 0.66245 0.85732 0.95608 0.85954 0.07208 0.26297 0.11094 1.17422 0.81421 0.72553 0.65772 0.89459 0.91649 0.88405 0.11275 0.19854 0.17814 1.17438 0.81387 0.75187 0.43562 0.86700 0.85001 0.87510 -0.17067 0.06706 -0.00306 1.17469 0.81395 0.80557 0.26192 0.77757 0.79943 0.84348 0.09529 0.10359 0.13883 1.17468 0.81385 0.80890 0.24992 0.73516 0.86204 0.82492 0.17149 0.11216 0.10018 1.17439 0.81402 0.75305 0.56318 0.93235 0.82212 0.85642 0.06868 0.18377 0.19785 1.17437 0.81403 0.75175 0.55264 0.91678 0.83997 0.86003 0.00437 0.21334 0.20908 1.17442 0.81413 0.75555 0.52731 0.91203 0.83110 0.86045 -0.01482 0.19925 0.15699 1.17441 0.81412 0.75453 0.52947 0.91942 0.82659 0.85937 0.06104 0.15437 0.14836 1.17443 0.81416 0.75657 0.53605 0.93727 0.81814 0.84473 0.13872 0.13327 0.08187 0.51085 0.23362 0.51037 0.22306 0.50742 0.22187 0.50537 0.23135 0.51068 0.20533 0.51504 0.24454 0.51528 0.25235 0.51573 0.25574 0.51547 0.25212 0.47019 0.14046 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 25 O O O O C C C C C C C C C C C H H H H H H H H H H -0.251736 -0.426811 -0.177432 -0.180693 0.148232 -0.494181 -0.556246 0.338821 0.185668 0.146709 -0.365842 -0.336352 -0.216403 -0.241681 -0.235205 0.255525 0.266569 0.270711 0.263278 0.283985 0.240422 0.232369 0.228529 0.232411 0.389353 0.00000 1.16130686e+00 1.24244537e+00 -1.65919196e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9517 3.1580 -4.2172 6.0391 -87.2823 -82.7866 -87.4473 -9.4181 10.3226 -1.8521 -1.4436 3.0521 -1.6085 -9.4181 10.3226 -1.8521 59.4579 45.8567 -6.3564 12.0916 18.9881 -24.9190 4.1270 -12.4270 3.8274 -14.2034 -2473.1685 -701.5378 -554.3300 -131.0278 35.1378 -37.1751 49.6164 10.6433 7.4254 -632.6795 -507.1806 -240.8990 -6.8188 31.6905 19.6390 0 -725.1790547 7.149E-9 2.589E-5 -1.0732582,2.2691721,-1.1959139,-7.0021046,7.6745942,-1.3769802 C01 [X(C11H10O4)] 1.1613069 1.2424454 -1.659192 @ -0.000062583 -0.000006404 -0.000081952 0.000001415 -0.000013508 0.000009504 0.000030631 0.000042922 -0.000028074 -0.000007443 -0.000004932 0.000029991 0.000011262 -0.000017740 0.000037563 -0.000026004 0.000033905 0.000023756 0.000003694 0.000017091 -0.000007466 0.000003744 0.000011917 -0.000013023 0.000044477 -0.000048920 0.000137925 0.000007860 0.000025215 -0.000057092 -0.000008136 0.000004845 0.000008585 -0.000017685 0.000001082 0.000003434 -0.000003375 -0.000008407 0.000013653 0.000011421 0.000000297 -0.000006995 0.000003200 0.000007071 -0.000010172 0.000007445 -0.000007584 -0.000003815 -0.000001037 -0.000008532 -0.000014380 -0.000003997 -0.000004803 0.000000277 -0.000006979 -0.000009557 -0.000011533 0.000002801 -0.000000512 0.000003507 -0.000000631 -0.000005708 -0.000007699 0.000004504 0.000004930 0.000000617 0.000000572 -0.000003689 -0.000006920 0.000004757 0.000002488 -0.000002694 0.000000086 -0.000011466 -0.000016996 196.11529999999993 AuxInfo=1/0/N:15,13,14,11,12,7,6,8,9,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s3s7;s2s4s5;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000202843 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,13,14,11,12,7,6,8,9,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s3s7;s2s4s5;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19856.inp" -scrdir="/scratch/" chk=000202843-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 000202843 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 16 16 16 16 12 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 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 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 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| 0.000161 0.000045 0.017764 0.007209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.374483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.8279975554 170 400 170 54 54 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 25 25 25 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 0 196.11529999999993 AuxInfo=1/0/N:15,13,14,11,12,7,6,8,9,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s3s7;s2s4s5;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.675136 0.000000 2.324074 5.462836 0.000000 2.779359 2.325139 4.336970 0.000000 1.486981 2.422461 3.559547 2.505919 0.000000 2.409260 2.903853 3.624473 3.613640 1.563350 0.000000 2.405312 3.812643 2.510023 3.813542 2.430318 1.542075 0.000000 2.456055 3.040788 4.687382 3.426357 1.531359 2.612679 3.786135 0.000000 1.425821 4.313644 1.235832 3.519748 2.387697 2.425408 1.532714 3.627759 0.000000 2.440767 1.403812 4.294400 1.242402 1.551666 2.575865 3.176327 2.518454 3.225070 0.000000 2.755231 4.223233 4.889665 3.993748 2.554395 3.784859 4.685703 1.416093 4.085282 3.447440 0.000000 3.771466 3.152009 5.908151 4.327892 2.556143 3.100727 4.557200 1.417318 4.773047 3.256639 2.450820 0.000000 4.157357 5.205840 6.217818 5.211265 3.852888 4.950984 5.990127 2.448982 5.453007 4.655588 1.413007 2.824246 0.000000 4.888870 4.383718 7.044861 5.470419 3.854267 4.451423 5.890310 2.450909 5.984321 4.516183 2.827757 1.411604 2.444765 0.000000 5.047688 5.277403 7.181291 5.847848 4.365230 5.226184 6.504894 2.833872 6.272727 5.097308 2.452303 2.450201 1.413324 1.414588 0.000000 2.862429 3.760891 3.981051 4.549304 2.178794 1.103326 2.188574 2.671000 2.901554 3.484365 3.723035 2.977752 4.712073 4.150604 4.892520 0.000000 3.349047 2.472508 4.564271 3.820587 2.221101 1.099318 2.227070 3.119465 3.374308 2.696996 4.460409 3.198189 5.518918 4.562483 5.566184 1.792802 0.000000 3.260807 4.789474 2.781652 4.910618 3.383076 2.233523 1.100590 4.578255 2.170470 4.257670 5.432638 5.243908 6.666109 6.513602 7.138547 2.452801 2.823780 0.000000 3.001006 3.655829 2.951663 3.585122 2.937385 2.213676 1.106462 4.423765 2.152507 3.135664 5.387623 5.146012 6.728385 6.536642 7.224473 3.094022 2.476831 1.781804 0.000000 2.347427 4.639869 4.259502 3.846188 2.743893 4.047816 4.603044 2.171415 3.671814 3.581656 1.093307 3.437333 2.184968 3.920994 3.446955 4.091474 4.869578 5.352802 5.279926 0.000000 4.168428 2.741639 6.152468 4.438025 2.761308 2.862575 4.392077 2.182846 4.946080 3.251384 3.444359 1.095269 3.919374 2.174909 3.440818 2.843132 2.592480 5.035554 4.853351 4.342317 0.000000 4.767571 6.166966 6.660271 5.889108 4.726291 5.878819 6.782293 3.439022 6.056664 5.498425 2.173340 3.919733 1.095495 3.439202 2.179324 5.626105 6.525208 7.433824 7.537155 2.513157 5.014850 0.000000 5.873682 4.899444 7.992113 6.292359 4.728414 5.120057 6.625686 3.441575 6.891782 5.287048 3.923318 2.173624 3.439233 1.095572 2.180786 4.776593 5.043543 7.190408 7.231283 5.016543 2.498981 4.347258 0.000000 6.107446 6.273470 8.204454 6.869706 5.460860 6.287738 7.578339 3.929501 7.332918 6.155190 3.445028 3.442939 2.180748 2.181333 1.095630 5.893364 6.595650 8.176405 8.313174 4.353890 4.345206 2.513437 2.514287 0.000000 4.401496 0.995210 6.103841 2.410628 3.296067 3.842225 4.584157 3.880803 5.028663 1.971491 4.936160 3.970843 5.864140 5.079949 5.930580 4.742511 3.362573 5.579299 4.245040 5.295623 3.570392 6.773521 5.532339 6.874824 0.000000 C11H10O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,13,14,11,12,7,6,8,9,10,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1,14.1/rA:25OOO1O1CCCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s6;s5;s1s3s7;s2s4s5;s8;s8;s11;s12;s13s14;s6;s6;s7;s7;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9774270 0.4446395 0.3879436 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= 6105 NPrTT= 31720 LenC2= 5707 LenP2D= 19676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.01D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -724.847202242747 -724.644873711928 0.202328530819 -725.038445502450 -0.393571790521 -725.094027775225 -0.055582272775 -725.168802946154 -0.074775170930 -725.178660223116 -0.009857276961 -725.179004071363 -0.000343848248 -725.179054784280 -0.000050712917 -725.179063889247 -0.000009104966 -725.178979452109 0.000084437138 -725.178979385506 0.000000066603 -725.178979776497 -0.000000390992 -725.178979877400 -0.000000100903 -725.178979931246 -0.000000053846 -725.178979933801 -0.000000002555 -725.178979933892 -0.000000000091 -725.178979933911 -0.000000000019 -725.178979933908 0.000000000003 -725.178979934 18 7.218043453469e+02 -3.650643915006e+03 1.225832592169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147926. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 2.56D+02 6.82D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 6.83D+01 2.63D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 2.80D-01 6.31D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 1.85D-04 9.91D-04. 61 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 3.55D-08 1.91D-05. 9 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 3.72D-12 2.48D-07. 3 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 1.21D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.244 -0.682 112.997 -4.934 18.474 98.262 273.606 -11.258 211.735 -25.072 63.202 193.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1261.100S Tue Nov 7 07:44:35 2017 -18.83242 -18.81485 -18.78943 -18.77064 -10.05761 -10.03874 -10.00965 -9.93630 -9.93543 -9.93472 -9.91960 -9.91823 -9.91731 -9.91597 -9.91447 -1.04060 -1.01570 -0.96168 -0.95238 -0.79449 -0.75735 -0.72482 -0.68580 -0.66705 -0.61067 -0.58680 -0.55839 -0.54464 -0.51088 -0.49142 -0.48209 -0.45032 -0.43696 -0.42808 -0.41436 -0.41081 -0.40810 -0.39845 -0.38474 -0.37768 -0.37086 -0.36191 -0.35774 -0.33256 -0.33149 -0.32484 -0.31530 -0.30460 -0.29682 -0.26955 -0.25679 -0.23675 -0.23546 -0.23164 -0.08044 -0.05597 -0.04724 -0.04404 0.01371 0.03486 0.07704 0.08210 0.08324 0.09679 0.10476 0.10933 0.12282 0.12618 0.13288 0.13831 0.15546 0.15917 0.17082 0.17718 0.19413 0.20050 0.20858 0.22027 0.23281 0.24459 0.25321 0.25813 0.26256 0.27387 0.28200 0.28634 0.29736 0.30759 0.31519 0.31962 0.33577 0.34199 0.35099 0.35700 0.36772 0.37874 0.38207 0.39490 0.40142 0.41169 0.42040 0.42762 0.43157 0.45723 0.46186 0.46621 0.48169 0.48909 0.50650 0.52591 0.53233 0.54203 0.56742 0.58856 0.60567 0.61836 0.62908 0.65113 0.67031 0.69136 0.70392 0.73338 0.75145 0.76253 0.77845 0.80649 0.82161 0.83361 0.85281 0.88037 0.89591 0.90887 0.91543 0.94342 0.96314 0.96694 1.00332 1.02960 1.03647 1.06927 1.08907 1.11740 1.13207 1.15676 1.17474 1.19784 1.25049 1.28129 1.34060 1.36701 1.49036 1.59508 1.63740 1.70649 1.79185 22.27484 22.41029 22.43841 22.53250 22.54353 22.55087 22.61528 22.62993 22.66835 22.67572 22.76977 41.43585 41.50629 41.52406 41.56015 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 25 O O O O C C C C C C C C C C C H H H H H H H H H H -0.251883 -0.426774 -0.177420 -0.180663 0.149325 -0.494319 -0.556073 0.338650 0.185576 0.146233 -0.365990 -0.336308 -0.216402 -0.241690 -0.235186 0.255490 0.266523 0.270646 0.263180 0.284001 0.240440 0.232366 0.228527 0.232399 0.389352 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 15 O O O O C C C C C C C C C C C -0.251883 -0.037422 -0.177420 -0.180663 0.149325 0.027694 -0.022247 0.338650 0.185576 0.146233 -0.081990 -0.095868 0.015965 -0.013162 -0.002787 0.00000 -1.14515430e+00 1.50036443e+00 1.44325701e+00 1.59244234e+02 -6.82293910e-01 1.12997080e+02 -4.93436812e+00 1.84738240e+01 9.82617127e+01 -14.0956 -10.2376 -6.8091 -0.0007 -0.0003 0.0006 25.7746 35.0690 63.9710 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 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|A|A|A 25.5725 34.9686 63.9654 97.1596 118.5871 139.9335 227.9567 253.8292 300.0475 324.8586 356.5378 401.2210 409.5076 487.3602 501.1350 525.9801 563.4118 591.2480 613.5836 636.1298 646.9912 699.8100 706.9133 727.0695 772.2522 793.5482 855.5672 857.1736 884.8215 932.4039 964.9840 982.5642 990.1143 994.4719 1002.5582 1011.9279 1032.0738 1046.5734 1071.4664 1083.6185 1101.9803 1170.5329 1174.7371 1193.2537 1216.7571 1226.5246 1274.2593 1282.6846 1307.6459 1323.0606 1381.4786 1435.7290 1446.3537 1472.1480 1481.5800 1592.0635 1610.9760 1672.2489 1723.9181 3014.8380 3039.5939 3103.5229 3123.2073 3128.6121 3139.0040 3151.6194 3164.3691 3179.6578 3518.9592 4.3590 10.7779 7.2827 5.6545 3.1318 5.0073 4.0386 3.5531 6.4802 5.1350 7.1585 2.9825 6.3491 3.3326 3.0621 3.5368 1.6523 3.6262 6.4364 3.0294 5.7040 3.9258 2.1672 3.4385 2.0726 3.1306 3.4198 1.2497 2.6879 1.4650 5.2571 1.4155 5.1838 2.3178 1.3519 2.7948 2.1178 3.9207 1.8206 2.6348 2.7766 1.4503 1.0527 1.1194 1.4905 3.3107 1.8982 1.4514 1.4560 1.3352 8.5825 2.2336 1.0800 1.0925 2.2237 6.2380 5.9972 10.0757 12.7006 1.0663 1.0636 1.0969 1.1028 1.0851 1.0889 1.0940 1.0986 1.0968 1.0643 0.0017 0.0078 0.0176 0.0314 0.0259 0.0578 0.1236 0.1349 0.3437 0.3193 0.5361 0.2829 0.6273 0.4664 0.4531 0.5765 0.3090 0.7469 1.4277 0.7223 1.4068 1.1328 0.6381 1.0710 0.7283 1.1615 1.4749 0.5410 1.2398 0.7504 2.8843 0.8052 2.9941 1.3506 0.8006 1.6862 1.3291 2.5302 1.2315 1.8228 1.9866 1.1708 0.8559 0.9391 1.3001 2.9344 1.8160 1.4069 1.4668 1.3770 9.6506 2.7126 1.3311 1.3949 2.8759 9.3157 9.1701 16.6007 22.2386 5.7101 5.7895 6.2247 6.3378 6.2580 6.3213 6.4024 6.4815 6.5332 7.7649 1.2627 0.1120 0.3881 0.8888 5.4004 1.4434 0.2082 0.2357 0.6133 0.8866 6.0059 0.5208 5.0988 3.9221 1.8911 17.3399 74.6420 43.8173 1.1220 56.5380 20.2442 30.0519 43.8032 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