Gaussian 09 GINC-KIMIK2035 CBGUSER 000182234 EM64L-G09RevD.01 17-Oct-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 228.1586999999999 0 1 AuxInfo=1/0/N:15,16,12,13,14,17,8,11,9,5,4,7,10,6,18,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s8;s2s9;s6s10;s5;s7;s9;s12;s13s15;s14;s2s3s17;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20745.inp" -scrdir="/scratch/" chk=000182234.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 000182234 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 6 7 10 18 18 5 6 8 7 12 11 13 9 19 10 14 11 20 15 21 16 22 17 23 16 24 25 18 26 1.3971 1.4204 1.3598 1.452 1.1977 1.4546 1.4462 1.3776 1.428 1.3894 1.377 1.3838 1.4175 1.09 1.4205 1.4438 1.413 1.0882 1.404 1.0875 1.404 1.0865 1.3512 1.094 1.4009 1.0898 1.0907 1.4505 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 6 10 5 5 6 4 4 7 1 1 4 1 1 5 4 4 9 8 8 10 2 2 9 6 6 10 5 5 15 7 7 16 9 9 17 12 12 16 13 13 15 14 14 18 2 2 3 1 2 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 7 18 6 8 8 7 12 12 4 11 11 5 13 13 9 19 19 10 14 14 9 11 11 10 20 20 15 21 21 16 22 22 17 23 23 16 24 24 15 25 25 18 26 26 3 17 17 104.9815 121.3005 105.5097 134.9752 119.5151 105.9985 135.311 118.6905 111.828 124.3 123.872 111.6823 124.2015 124.1163 118.8582 121.0887 120.0532 119.511 122.5195 117.9695 121.6945 115.1033 123.2022 115.0416 123.823 121.1354 118.2284 120.9567 120.8148 115.7727 122.0432 122.1841 120.7095 118.0099 121.2805 121.65 119.1029 119.247 121.5421 118.9498 119.5081 122.1586 122.8429 114.9984 111.5619 116.1674 132.2707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 7 7 6 6 18 18 10 10 6 6 8 8 5 5 8 8 5 5 6 6 4 4 12 12 4 4 7 7 1 1 4 4 1 1 5 5 4 4 19 19 8 8 14 14 8 8 10 10 2 2 9 9 5 5 21 21 7 7 22 22 9 9 23 23 12 12 24 24 14 14 26 26 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 6 6 7 7 10 10 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 4 11 5 13 9 11 3 17 7 12 7 12 1 11 1 11 9 19 9 19 1 13 1 13 15 21 15 21 10 20 10 20 16 22 16 22 10 14 10 14 2 11 2 11 17 23 17 23 6 20 6 20 16 24 16 24 15 25 15 25 18 26 18 26 13 25 13 25 2 3 2 3 0.0 179.9981 0.0004 179.9996 0.003 -179.997 179.9911 0.0025 0.0006 -179.9985 -179.9948 0.0061 -0.0004 -179.9985 179.9959 -0.0022 179.9973 -0.0041 0.0024 -179.999 -0.0006 -179.9998 179.9986 -0.0005 -179.9996 -0.0001 0.0014 -179.9991 -179.9979 0.0031 0.0 -179.999 -179.9995 0.0016 -0.0004 -179.9994 -0.0005 -179.9977 -179.9991 0.0037 179.9982 -0.0018 -0.0045 179.9955 179.9974 -0.0015 0.0002 -179.9987 -179.998 0.0011 0.002 -179.9989 -0.0014 179.9988 179.9991 -0.0007 0.0004 -180.0 179.9994 -0.001 0.0055 -179.9945 -179.9956 0.0043 0.0005 -179.9991 -179.9997 0.0007 -0.0069 -179.9925 179.9932 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6831 LenP2D= 23266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.06D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01296 0.01457 0.01626 0.01698 0.01732 0.01800 0.01829 0.01848 0.01899 0.01936 0.01960 0.02039 0.02050 0.02060 0.02071 0.02081 0.02139 0.02141 0.02165 0.02172 0.02189 0.02200 0.02314 0.14231 0.16000 0.16000 0.16000 0.16000 0.16004 0.16022 0.16298 0.18562 0.22010 0.22531 0.22623 0.23350 0.24201 0.24570 0.24770 0.25000 0.25009 0.25853 0.28681 0.30625 0.34375 0.34419 0.34588 0.34731 0.34835 0.34858 0.35059 0.35150 0.35270 0.36502 0.37138 0.38383 0.39047 0.40929 0.40967 0.41423 0.42080 0.43827 0.44252 0.44788 0.45377 0.46868 0.47900 0.48107 0.49055 0.50954 0.54766 0.98359 RFO step: Lambda=-9.77771702D-06. 1 2 3 0.00077234 0.00000182 0.00000000 0.00000204 0.00000111 0.00000111 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 R27 R28 R29 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 A46 A47 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 D68 D69 D70 D71 D72 2.66537 2.69526 2.63639 2.77898 2.34888 2.76354 2.71257 2.65221 2.69226 2.67160 2.63754 2.64267 2.68840 2.07004 2.71931 2.73363 2.66688 2.06249 2.67044 2.06946 2.67554 2.06574 2.60293 2.07218 2.68686 2.06923 2.06940 2.75985 2.06515 1.83997 2.13085 1.85073 2.36076 2.07170 1.85383 2.35737 2.07199 1.94080 2.17334 2.16905 1.93945 2.17881 2.16492 2.08170 2.11879 2.08270 2.08785 2.14633 2.04901 2.11484 2.03392 2.13442 2.02165 2.15081 2.11073 2.06851 2.11306 2.10162 2.02977 2.12236 2.13106 2.12587 2.06921 2.08810 2.11522 2.08640 2.08156 2.11596 2.08078 2.08645 2.13537 2.13019 2.01763 2.03370 2.01043 2.23905 0.00001 -3.14159 0.00000 3.14159 0.00011 -3.14145 -3.14104 -0.00033 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 3.14159 -0.00001 -0.00001 3.14157 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00002 3.14153 -3.14157 -0.00005 -3.14157 -0.00001 0.00010 -3.14153 -3.14158 -0.00006 -0.00006 3.14145 3.14155 -0.00002 -0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00019 3.14144 3.14149 -0.00008 0.00000 3.14159 3.14159 0.00000 0.00037 3.14096 -3.14125 -0.00067 0.00008 0.00000 0.00093 -0.00153 0.00046 0.00000 0.00007 -0.00003 0.00016 0.00000 0.00008 0.00001 0.00001 0.00000 -0.00039 0.00032 0.00013 -0.00007 -0.00004 -0.00004 0.00007 -0.00005 -0.00006 -0.00005 -0.00002 0.00000 -0.00002 0.00017 -0.00005 -0.00011 0.00031 0.00000 0.00003 -0.00003 -0.00007 0.00003 0.00004 0.00008 -0.00001 -0.00007 0.00011 -0.00003 -0.00008 0.00008 -0.00009 0.00001 -0.00006 0.00011 -0.00005 -0.00022 0.00008 0.00015 -0.00007 -0.00008 0.00016 0.00001 -0.00005 0.00004 -0.00001 -0.00006 0.00007 -0.00011 -0.00009 0.00019 -0.00001 0.00005 -0.00004 0.00005 0.00005 -0.00010 0.00007 0.00009 -0.00016 0.00067 0.00000 -0.00068 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00063 0.00013 0.00147 -0.00227 0.00109 -0.00008 -0.00105 0.00049 -0.00054 0.00014 0.00044 0.00022 -0.00043 -0.00012 0.00043 -0.00031 -0.00098 -0.00006 -0.00048 -0.00009 -0.00059 -0.00002 0.00000 -0.00003 0.00026 -0.00004 -0.00004 -0.00063 -0.00017 -0.00015 -0.00113 0.00024 0.00017 -0.00041 0.00011 -0.00007 -0.00004 -0.00010 -0.00039 0.00049 -0.00010 0.00004 0.00006 0.00020 -0.00012 -0.00009 -0.00021 0.00020 0.00000 0.00010 -0.00025 0.00015 -0.00022 -0.00048 0.00070 -0.00005 -0.00017 0.00022 0.00002 -0.00011 0.00009 -0.00013 0.00079 -0.00066 0.00010 0.00023 -0.00034 -0.00011 0.00022 -0.00011 -0.00050 -0.00009 0.00059 -0.00072 0.00166 -0.00094 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00015 -0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00017 0.00009 -0.00017 0.00010 -0.00007 0.00179 -0.00425 0.00061 -0.00022 0.00048 0.00001 0.00060 0.00011 0.00009 0.00002 -0.00010 0.00012 -0.00070 0.00089 0.00024 -0.00009 -0.00007 -0.00001 0.00028 -0.00008 -0.00013 -0.00006 0.00009 0.00003 -0.00005 0.00079 -0.00007 -0.00090 0.00110 -0.00016 0.00001 0.00015 -0.00042 0.00006 0.00036 0.00066 -0.00039 -0.00027 0.00082 -0.00041 -0.00041 0.00011 -0.00029 0.00018 -0.00037 0.00026 0.00011 -0.00079 0.00002 0.00076 -0.00038 -0.00059 0.00097 -0.00009 -0.00015 0.00023 -0.00003 -0.00040 0.00044 -0.00059 -0.00060 0.00119 -0.00016 0.00029 -0.00013 0.00033 0.00028 -0.00061 0.00022 0.00054 -0.00076 0.00284 -0.00005 -0.00278 -0.00003 -0.00003 0.00001 0.00002 -0.00043 -0.00057 -0.00239 0.00139 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00004 0.00000 0.00000 0.00001 0.00004 0.00006 0.00009 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00026 -0.00010 0.00023 -0.00012 0.00003 -0.00044 -0.00029 -0.00007 0.00026 0.00025 0.00059 0.00017 0.00011 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00081 0.00067 0.00047 0.00033 0.00000 0.00000 0.00000 0.00000 -0.00158 0.00273 -0.00146 0.00286 0.00073 0.00007 0.00326 -0.00652 0.00170 -0.00031 -0.00057 0.00050 0.00006 0.00026 0.00053 0.00025 -0.00053 0.00000 -0.00028 0.00057 -0.00074 -0.00015 -0.00055 -0.00010 -0.00031 -0.00010 -0.00012 -0.00009 0.00035 -0.00001 -0.00009 0.00016 -0.00024 -0.00104 -0.00003 0.00008 0.00018 -0.00026 -0.00032 0.00000 0.00032 0.00056 -0.00077 0.00021 0.00072 -0.00037 -0.00035 0.00031 -0.00041 0.00010 -0.00058 0.00047 0.00011 -0.00069 -0.00023 0.00092 -0.00060 -0.00107 0.00167 -0.00013 -0.00032 0.00045 -0.00001 -0.00052 0.00053 -0.00072 0.00019 0.00053 -0.00005 0.00053 -0.00047 0.00022 0.00050 -0.00072 -0.00027 0.00045 -0.00018 0.00212 0.00161 -0.00373 -0.00002 -0.00003 0.00001 0.00002 -0.00041 -0.00054 -0.00224 0.00131 -0.00003 -0.00002 0.00002 0.00002 0.00003 0.00004 0.00000 0.00000 0.00001 0.00004 0.00006 0.00009 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00024 -0.00010 0.00021 -0.00011 0.00003 -0.00040 -0.00027 -0.00007 0.00025 0.00024 0.00056 0.00016 0.00010 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00075 0.00063 0.00044 0.00031 0.00000 0.00000 0.00000 0.00000 -0.00149 0.00256 -0.00137 0.00268 2.66610 2.69532 2.63965 2.77247 2.35058 2.76324 2.71200 2.65271 2.69232 2.67185 2.63807 2.64291 2.68787 2.07004 2.71903 2.73421 2.66614 2.06234 2.66989 2.06936 2.67522 2.06564 2.60281 2.07208 2.68721 2.06922 2.06931 2.76001 2.06491 1.83892 2.13081 1.85081 2.36094 2.07144 1.85351 2.35736 2.07231 1.94137 2.17256 2.16926 1.94017 2.17844 2.16458 2.08201 2.11838 2.08280 2.08727 2.14680 2.04912 2.11415 2.03369 2.13534 2.02105 2.14973 2.11240 2.06837 2.11274 2.10207 2.02976 2.12184 2.13158 2.12515 2.06940 2.08863 2.11517 2.08693 2.08109 2.11618 2.08128 2.08573 2.13509 2.13065 2.01745 2.03582 2.01204 2.23533 -0.00002 3.14157 0.00001 -3.14158 -0.00030 3.14119 3.13990 0.00098 -0.00002 3.14158 -3.14158 0.00002 0.00002 -3.14157 3.14159 0.00000 -3.14158 0.00003 0.00004 -3.14153 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14156 0.00001 -0.00004 -3.14158 3.14159 -0.00001 0.00000 -3.14159 -0.00005 -3.14141 3.14152 0.00016 3.14151 0.00002 -0.00031 3.14139 3.14154 0.00018 0.00018 -3.14118 -3.14147 0.00008 0.00003 3.14157 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00057 -3.14112 -3.14126 0.00023 0.00000 3.14159 3.14159 0.00000 -0.00111 -3.13967 3.14057 0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001534 0.000186 0.003946 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.988875e-06 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 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 6 7 10 18 18 5 6 8 7 12 11 13 9 19 10 14 11 20 15 21 16 22 17 23 16 24 25 18 26 1.4105 1.4263 1.3951 1.4706 1.243 1.4624 1.4354 1.4035 1.4247 1.4137 1.3957 1.3984 1.4226 1.0954 1.439 1.4466 1.4113 1.0914 1.4131 1.0951 1.4158 1.0931 1.3774 1.0965 1.4218 1.095 1.0951 1.4604 1.0928 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0015|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A46 A47 6 10 5 5 6 4 4 7 1 1 4 1 1 5 4 4 9 8 8 10 2 2 9 6 6 10 5 5 15 7 7 16 9 9 17 12 12 16 13 13 15 14 14 18 2 2 3 1 2 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 7 18 6 8 8 7 12 12 4 11 11 5 13 13 9 19 19 10 14 14 9 11 11 10 20 20 15 21 21 16 22 22 17 23 23 16 24 24 15 25 25 18 26 26 3 17 17 105.4224 122.0885 106.0388 135.2613 118.6999 106.2165 135.0671 118.7165 111.1998 124.523 124.2772 111.1225 124.8366 124.0409 119.2725 121.3975 119.33 119.6249 122.9757 117.3994 121.1717 116.535 122.2933 115.8323 123.2321 120.9357 118.5167 121.0692 120.414 116.2971 121.6023 122.1006 121.8037 118.557 119.6394 121.1932 119.5422 119.2646 121.2356 119.2197 119.5447 122.3476 122.051 115.6014 116.5226 115.1892 128.2882 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0007 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 D68 D69 D70 D71 7 7 6 6 18 18 10 10 6 6 8 8 5 5 8 8 5 5 6 6 4 4 12 12 4 4 7 7 1 1 4 4 1 1 5 5 4 4 19 19 8 8 14 14 8 8 10 10 2 2 9 9 5 5 21 21 7 7 22 22 9 9 23 23 12 12 24 24 14 14 26 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 6 6 7 7 10 10 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 4 11 5 13 9 11 3 17 7 12 7 12 1 11 1 11 9 19 9 19 1 13 1 13 15 21 15 21 10 20 10 20 16 22 16 22 10 14 10 14 2 11 2 11 17 23 17 23 6 20 6 20 16 24 16 24 15 25 15 25 18 26 18 26 13 25 13 25 2 3 2 0.0004 180.0004 -0.0001 -180.0003 0.0062 180.008 180.0317 -0.019 0.0004 180.0005 -180.0001 -0.0001 -0.0005 -180.0005 179.9999 -0.0001 -180.0002 -0.0006 -0.0008 -180.0012 -0.0002 -180.0 -180.0002 0.0 180.0 -0.0001 0.0001 -180.0001 180.0007 -0.0002 0.0007 -180.0002 180.0002 0.0002 0.0 -180.0001 0.0011 -180.0034 180.0015 -0.003 180.0015 -0.0004 0.0056 180.0038 180.0008 -0.0037 -0.0035 -180.008 -180.0022 -0.0014 -0.0005 180.0004 -0.0001 -180.0001 180.0001 0.0001 0.0001 180.0001 180.0001 0.0001 -0.0107 -180.0089 -180.0061 -0.0044 0.0 180.0 180.0 0.0 0.0213 -180.0365 180.0196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:15,16,12,13,14,17,8,11,9,5,4,7,10,6,18,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s8;s2s9;s6s10;s5;s7;s9;s12;s13s15;s14;s2s3s17;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.787997 0.000000 6.982485 2.195703 0.000000 2.354970 4.141701 6.177165 0.000000 2.356998 5.547748 7.620612 1.454647 0.000000 1.397059 3.572663 5.757468 1.446236 2.309262 0.000000 1.420430 5.805556 7.983802 2.302182 1.427956 2.235032 0.000000 3.636131 3.706953 5.458592 1.377620 2.616605 2.439779 3.670492 0.000000 4.162220 2.428251 4.044488 2.406672 3.834404 2.774304 4.617377 1.417486 0.000000 3.681887 1.359792 3.454272 2.782253 4.196284 2.353668 4.548820 2.451665 1.420471 0.000000 2.452763 2.340052 4.531559 2.491495 3.640158 1.376995 3.570887 2.892910 2.492474 1.412985 0.000000 3.648073 6.767225 8.753607 2.630619 1.389402 3.691096 2.423726 3.416124 4.794284 5.407565 4.997176 0.000000 2.478381 7.142164 9.330696 3.641152 2.484080 3.573678 1.383826 4.983017 5.993456 5.913488 4.857094 2.872060 0.000000 5.605755 2.814529 3.601943 3.747946 5.109824 4.215795 6.016654 2.508852 1.443822 2.454815 3.779417 5.888040 7.380587 0.000000 4.151799 7.944820 10.003382 3.826338 2.397251 4.607974 2.739031 4.775761 6.119938 6.591937 5.977536 1.403958 2.447763 7.268631 0.000000 3.707914 8.104100 10.255406 4.211767 2.796397 4.563453 2.361300 5.406929 6.616134 6.801320 5.921762 2.449015 1.404000 7.905918 1.400893 0.000000 6.384549 2.463698 2.423897 4.836055 6.260266 4.995964 7.010770 3.733855 2.429636 2.801623 4.213017 7.148587 8.393310 1.351244 8.507286 9.045585 0.000000 6.106516 1.452035 1.197687 5.069449 6.522287 4.803871 6.994364 4.277787 2.860644 2.451329 3.703411 7.609438 8.363362 2.452771 8.886653 9.211952 1.450458 0.000000 4.507905 4.599406 6.127390 2.153261 2.970120 3.441323 4.259702 1.089958 2.178246 3.441297 3.982841 3.325506 5.451878 2.753191 4.729161 5.610313 4.096628 4.929704 0.000000 2.781256 2.570098 4.604647 3.493905 4.482691 2.179081 4.116315 3.980962 3.475067 2.184200 1.088185 5.868408 5.257810 4.639003 6.716464 6.465879 4.833998 4.022097 5.070844 0.000000 4.516951 6.952201 8.789079 2.984321 2.160438 4.284258 3.422693 3.330792 4.747391 5.616401 5.472129 1.087483 3.959465 5.625497 2.172084 3.433817 6.949422 7.608028 2.895466 6.440247 0.000000 2.770346 7.558232 9.752267 4.460413 3.470917 4.083084 2.165816 5.833724 6.708621 6.427373 5.221139 3.958483 1.086468 8.132414 3.441046 2.185546 9.050185 8.867088 6.404585 5.408621 5.045912 0.000000 6.210162 3.907829 4.540009 4.096850 5.302104 4.865394 6.397292 2.729258 2.182874 3.437200 4.665507 5.838820 7.710367 1.093972 7.242623 8.051982 2.134879 3.452692 2.519907 5.602017 5.380579 8.557196 0.000000 5.241400 8.898663 10.907107 4.757404 3.383929 5.651250 3.828684 5.555245 6.945653 7.539551 7.010292 2.155737 3.424744 7.992872 1.089824 2.154544 9.277748 9.765128 5.329971 7.782229 2.491174 4.331075 7.842513 0.000000 4.616936 9.147512 11.311293 5.300271 3.886866 5.586620 3.355905 6.495319 7.705612 7.859869 6.925537 3.428288 2.154865 8.995965 2.158109 1.090736 10.135201 10.282052 6.668702 7.397631 4.322596 2.510904 9.128218 2.470593 0.000000 7.468787 3.431123 2.719580 5.838405 7.235451 6.077006 8.054432 4.652677 3.442138 3.891846 5.301683 8.036455 9.433477 2.149288 9.417892 10.030683 1.092168 2.153034 4.844672 5.889305 7.738258 10.116713 2.511650 10.133492 11.121418 0.000000 1.5639806 0.2146427 0.1887398 -9.98776 -9.97786 -9.95009 -9.94301 -9.93807 -9.93694 -9.93494 -9.93455 -9.92767 -9.92526 -9.92433 -9.92284 -9.91892 -1.03971 -1.03415 -0.97374 -0.81796 -0.80525 -0.77444 -0.73892 -0.71373 -0.69263 -0.68478 -0.62110 -0.61093 -0.59627 -0.57215 -0.55065 -0.52927 -0.49821 -0.48817 -0.46070 -0.44762 -0.43800 -0.43404 -0.42756 -0.41901 -0.41454 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9.152485 0.000000 6.199633 1.470575 1.242975 5.161445 6.622287 4.885417 7.100037 4.343601 2.921194 2.507729 3.764400 7.722531 8.484305 2.486533 9.013908 9.345534 1.460449 0.000000 4.531999 4.643161 6.224652 2.184405 3.014432 3.450843 4.300160 1.095418 2.179576 3.463775 3.991784 3.376540 5.505551 2.758704 4.789256 5.678797 4.130116 4.985002 0.000000 2.804302 2.614270 4.784851 3.501266 4.501160 2.192922 4.146670 3.987922 3.485298 2.183223 1.091423 5.910293 5.306096 4.648671 6.776253 6.525875 4.872094 4.084602 5.083121 0.000000 4.540859 7.047121 8.954022 3.015683 2.189961 4.311492 3.446574 3.373259 4.794887 5.679665 5.516320 1.095110 3.982958 5.680021 2.182448 3.461176 7.033372 7.715997 2.945021 6.481782 0.000000 2.796291 7.662461 9.973181 4.481351 3.482085 4.122636 2.180073 5.880579 6.764593 6.489773 5.277878 3.980972 1.093140 8.191815 3.473035 2.201014 9.143628 8.986885 6.459867 5.456502 5.076047 0.000000 6.251451 3.924760 4.567814 4.147992 5.362715 4.892045 6.455368 2.754723 2.193524 3.457362 4.678568 5.907850 7.782165 1.096548 7.320909 8.138448 2.143265 3.475413 2.537748 5.619755 5.447911 8.629256 0.000000 5.285297 9.017208 11.107269 4.801966 3.423990 5.702003 3.867759 5.615699 7.012499 7.622305 7.079199 2.172984 3.454549 8.064673 1.094991 2.177781 9.381002 9.895515 5.396284 7.846531 2.507443 4.368479 7.926445 0.000000 4.658973 9.270988 11.537175 5.341995 3.919526 5.641087 3.389146 6.560678 7.778651 7.943516 6.998560 3.453726 2.171984 9.073788 2.180895 1.095079 10.246397 10.419961 6.742403 7.462733 4.354580 2.531485 9.219542 2.497089 0.000000 7.530588 3.451280 2.702856 5.897921 7.300731 6.125193 8.125266 4.682911 3.470390 3.928849 5.338268 8.107623 9.518148 2.165448 9.500589 10.124790 1.092829 2.169445 4.859170 5.936019 7.802826 10.203729 2.499779 10.218067 11.219864 0.000000 1.5606149 0.2078644 0.1834323 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6804 LenP2D= 23108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 189 189 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -800.787148213745 -800.688387476232 0.098760737514 -800.948903896370 -0.260516420139 -800.905684765192 0.043219131178 -801.014963037051 -0.109278271859 -801.052232320352 -0.037269283301 -801.053171279003 -0.000938958651 -801.053458700762 -0.000287421759 -801.053502306134 -0.000043605372 -801.053504561000 -0.000002254867 -801.053503123360 0.000001437640 -801.053502870681 0.000000252679 -801.053503333143 -0.000000462462 -801.053503341855 -0.000000008713 -801.053503371285 -0.000000029430 -801.053503373171 -0.000000001886 -801.053503373290 -0.000000000118 -801.053503373280 0.000000000010 -801.053503373 18 7.981043827770e+02 -4.191078453774e+03 1.430263683444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84679007e+00 -1.67437900e+00 -3.49839669e-05 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003701995 0.000599143 0.000000286 0.001911961 0.002176617 0.000005699 0.076755109 0.023351363 0.000003097 -0.013052798 0.017829755 -0.000003584 0.008395361 0.016433658 0.000002024 -0.003578410 -0.009237501 -0.000001899 0.004846051 -0.000974287 0.000001746 0.009267346 -0.008812891 0.000004017 -0.002599026 -0.010316921 0.000000045 -0.017023365 0.009180050 0.000002621 0.006560476 -0.001099050 0.000002213 -0.004052828 -0.010191547 -0.000001862 -0.002120760 0.005209541 -0.000001326 -0.021798502 -0.006286632 0.000001468 -0.004042665 -0.013203769 0.000001023 -0.011890550 0.006111765 -0.000000500 0.026743790 0.000540263 0.000006777 -0.047145784 -0.013491279 -0.000020825 0.000555346 -0.003827091 -0.000001087 0.000810241 0.001558024 -0.000000362 0.000663753 -0.005166119 -0.000000129 -0.000889217 0.004236596 0.000000653 0.001037848 -0.001528126 -0.000002703 -0.002749266 -0.002480178 0.000000506 -0.003082673 0.000227195 -0.000000577 0.000180555 -0.000838579 0.000002678 0.076755109 0.012584674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.063882887550 -801.063903936482 -0.000021048931 -801.063783130832 0.000120805650 -801.063935210742 -0.000152079911 -801.063942098302 -0.000006887559 -801.063942203317 -0.000000105015 -801.063942212983 -0.000000009666 -801.063942213580 -0.000000000597 -801.063942213700 -0.000000000120 -801.063942213707 -0.000000000007 -801.063942214 10 7.972852548855e+02 -4.164090511936e+03 1.417241776469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V V V V V V V V V V V V V V V -18.841216 -18.827246 -18.764499 -10.038215 -10.000151 -9.992660 -9.982195 -9.953184 -9.949531 -9.944197 -9.943444 -9.939808 -9.938568 -9.934707 -9.931349 -9.930118 -9.928867 -9.924781 -1.030620 -1.017922 -0.954270 -0.816070 -0.801206 -0.768834 -0.738044 -0.710940 -0.691776 -0.684623 -0.621322 -0.607517 -0.591624 -0.570114 -0.553242 -0.528193 -0.496135 -0.486073 -0.461482 -0.449216 -0.437394 -0.428095 -0.428090 -0.413598 -0.412618 -0.408499 -0.403866 -0.382003 -0.379232 -0.364010 -0.354109 -0.346715 -0.339636 -0.333005 -0.320271 -0.317817 -0.308343 -0.295770 -0.261089 -0.246490 -0.237788 -0.220723 -0.212760 -0.111471 -0.083002 -0.050736 -0.044269 -0.027102 0.028537 0.036675 0.059665 0.071158 0.081507 0.083230 0.095542 0.112017 0.115118 0.120874 0.124969 0.129033 0.140960 0.148129 0.161944 0.172887 0.187893 0.190638 0.196359 0.200492 0.214501 0.226304 0.228179 0.235737 0.251441 0.254307 0.257215 0.279187 0.279761 0.283436 0.285181 0.294462 0.306679 0.311719 0.314039 0.323948 0.326550 0.339817 0.341898 0.346739 0.351479 0.355015 0.364913 0.369618 0.372804 0.373221 0.376813 0.388681 0.390142 0.397588 0.411508 0.412225 0.418606 0.430203 0.440442 0.442232 0.460840 0.470605 0.481667 0.492983 0.506029 0.522802 0.537177 0.552515 0.559776 0.572856 0.589000 0.597620 0.608863 0.619690 0.629151 0.654894 0.680456 0.686424 0.724246 0.729756 0.738760 0.755895 0.764883 0.793711 0.806018 0.815531 0.824137 0.861515 0.890608 0.895187 0.918184 0.930240 0.945690 0.947734 0.965852 0.971519 0.995681 1.025254 1.032140 1.070484 1.096182 1.108492 1.119974 1.137654 1.167216 1.177032 1.205742 1.240901 1.271608 1.349444 1.369004 1.390901 1.445383 1.663340 1.725813 1.767774 22.220507 22.397337 22.432040 22.481723 22.513812 22.545706 22.547609 22.575643 22.614356 22.654311 22.673852 22.710235 22.714559 22.747961 22.793102 41.500232 41.531644 41.546618 29.115747 29.114959 29.116713 15.957259 15.955177 15.953467 15.953289 15.954329 15.953293 15.951510 15.954005 15.952013 15.954356 15.952959 15.955083 15.954513 15.956483 15.956138 2.473916 2.506850 2.737380 1.648734 1.571615 1.639022 1.678391 1.723102 1.744973 1.807804 1.695055 1.705922 1.594559 1.724605 1.540382 1.658428 1.313701 1.372712 1.737788 1.447706 1.541630 1.286362 1.305792 1.292022 1.475444 1.437989 1.521992 1.755087 2.010489 1.918150 1.306706 1.796148 1.536510 1.286795 1.544775 1.820478 2.091641 1.341875 1.452678 1.278111 2.456213 1.587750 1.614056 1.719600 1.565385 1.582061 1.790314 1.630859 1.970886 2.497893 2.104519 1.430754 1.907470 1.361990 1.622958 1.884880 1.185982 1.606910 1.411543 1.262961 1.434485 1.755361 2.259472 1.497340 1.532509 1.732796 1.415524 0.977165 1.865165 1.632802 1.249737 1.214904 1.249911 1.775616 1.421059 1.297145 1.871641 1.290267 1.379177 2.009848 1.597199 1.337827 1.795634 1.369463 2.053351 1.339028 1.892465 2.129311 1.667877 1.959440 1.971345 1.471092 1.458438 2.333004 2.063636 2.222921 1.462824 2.119083 1.515109 2.173174 2.116046 1.891506 2.016201 1.484082 2.363634 2.219698 1.497496 2.070392 1.520292 3.219364 2.428745 1.513125 2.393429 1.836245 3.344495 2.391615 2.767233 2.121299 3.011127 2.307137 2.691056 2.294371 2.677121 2.841058 2.233027 2.686099 2.157812 2.472014 2.490552 2.709988 2.598582 2.572275 2.822751 2.856416 2.757359 2.781942 2.750111 2.882672 2.828722 2.921908 2.806424 2.875839 2.902654 2.854855 2.868934 2.898808 2.660451 2.841322 2.700453 2.704615 2.959728 3.257150 2.768881 2.839563 2.837883 2.986741 2.926551 5.158901 5.382676 5.489700 57.409983 57.406340 57.408067 57.402688 57.402724 57.408482 57.409128 57.402666 57.401395 57.398603 57.397473 57.393000 57.399987 57.384751 57.383492 105.845721 105.841967 105.840817 7.972852548855D+02 PT809.700S 2017-10-17T11:49:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C C C C C H H H H H H H H -0.243924 -0.226840 -0.154311 0.219048 0.208959 0.224721 0.167208 -0.575650 0.400084 0.181977 -0.528326 -0.394594 -0.364487 -0.267472 -0.241379 -0.215560 -0.321544 0.093804 0.255486 0.296800 0.246283 0.265470 0.251401 0.232128 0.236974 0.253744 0.00000 -9.99266 -9.98220 -9.95318 -9.94953 -9.94420 -9.94344 -9.93981 -9.93857 -9.93471 -9.93135 -9.93012 -9.92887 -9.92478 -1.03062 -1.01792 -0.95427 -0.81607 -0.80121 -0.76883 -0.73804 -0.71094 -0.69178 -0.68462 -0.62132 -0.60752 -0.59162 -0.57011 -0.55324 -0.52819 -0.49614 -0.48607 -0.46148 -0.44922 -0.43739 -0.42809 -0.42809 -0.41360 -0.41262 -0.40850 -0.40387 -0.38200 -0.37923 -0.36401 -0.35411 -0.34672 -0.33964 -0.33301 -0.32027 -0.31782 -0.30834 -0.29577 -0.26109 -0.24649 -0.23779 -0.22072 -0.21276 -0.11147 -0.08300 -0.05074 -0.04427 -0.02710 0.02854 0.03668 0.05966 0.07116 0.08151 0.08323 0.09554 0.11202 0.11512 0.12087 0.12497 0.12903 0.14096 0.14813 0.16194 0.17289 0.18789 0.19064 0.19636 0.20049 0.21450 0.22630 0.22818 0.23574 0.25144 0.25431 0.25721 0.27919 0.27976 0.28344 0.28518 0.29446 0.30668 0.31172 0.31404 0.32395 0.32655 0.33982 0.34190 0.34674 0.35148 0.35501 0.36491 0.36962 0.37280 0.37322 0.37681 0.38868 0.39014 0.39759 0.41151 0.41223 0.41861 0.43020 0.44044 0.44223 0.46084 0.47061 0.48167 0.49298 0.50603 0.52280 0.53718 0.55251 0.55978 0.57286 0.58900 0.59762 0.60886 0.61969 0.62915 0.65489 0.68046 0.68642 0.72425 0.72976 0.73876 0.75590 0.76488 0.79371 0.80602 0.81553 0.82414 0.86152 0.89061 0.89519 0.91818 0.93024 0.94569 0.94773 0.96585 0.97152 0.99568 1.02525 1.03214 1.07048 1.09618 1.10849 1.11997 1.13765 1.16722 1.17703 1.20574 1.24090 1.27161 1.34944 1.36900 1.39090 1.44538 1.66334 1.72581 1.76777 22.22051 22.39734 22.43204 22.48172 22.51381 22.54571 22.54761 22.57564 22.61436 22.65431 22.67385 22.71023 22.71456 22.74796 22.79310 41.50023 41.53164 41.54662 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84122 -18.82725 -18.76450 -10.03822 -10.00015 -9.99266 -9.98220 -9.95318 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 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0.74445 0.61206 0.91079 0.94624 0.76523 0.16672 0.19808 0.23587 1.17426 0.81396 0.74969 0.41123 0.92510 0.89453 0.81913 -0.15452 -0.28244 0.23154 1.17442 0.81383 0.77018 0.37187 0.78766 0.93574 0.81014 -0.02402 -0.02024 0.19552 1.17424 0.81411 0.74163 0.58114 0.89761 0.95595 0.80885 0.12745 0.17407 0.23585 1.17437 0.81405 0.74971 0.56102 0.91424 0.93691 0.76315 0.06439 0.16807 0.23811 1.17433 0.81412 0.74841 0.55748 0.90297 0.95154 0.78057 0.05205 0.13071 0.24057 1.17443 0.81398 0.76085 0.53399 0.92902 0.95111 0.71645 -0.00198 0.16770 0.22733 1.17441 0.81415 0.75378 0.52886 0.91942 0.92301 0.76299 0.05317 0.05943 0.24808 1.17442 0.81416 0.75598 0.53812 0.93942 0.90506 0.75294 0.13383 -0.04375 0.24504 1.17434 0.81416 0.75259 0.53032 0.95190 0.88710 0.79118 0.07989 0.07545 0.25071 1.17463 0.81392 0.80192 0.26072 0.80162 0.88166 0.75993 0.05530 0.16737 0.16803 0.51345 0.23393 0.50487 0.20171 0.51500 0.24327 0.51077 0.22872 0.51382 0.23794 0.51499 0.25463 0.51464 0.25042 0.50833 0.23755 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 26 O O O C C C C C C C C C C C C C C C H H H H H H H H -0.253458 -0.242780 -0.189266 0.212981 0.200468 0.217558 0.169688 -0.567716 0.417515 0.184900 -0.510903 -0.384033 -0.352754 -0.272874 -0.237283 -0.215235 -0.307652 0.114902 0.252618 0.293418 0.241731 0.260510 0.248237 0.230382 0.234933 0.254114 0.00000 -2.07083175e+00 -1.67676287e+00 -2.45377004e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2635 -4.2619 -0.0006 6.7726 -114.5981 -92.0763 -106.6249 -12.8899 -0.0037 -0.0010 -10.1650 12.3568 -2.1918 -12.8899 -0.0037 -0.0010 -248.5732 -16.5225 -0.0064 -6.1912 -67.8688 -0.0198 15.0872 7.4495 -0.0008 -0.0067 -6725.8431 -850.1530 -112.7702 -370.3063 -0.1039 -15.8605 -0.0117 0.0099 -0.0105 -1115.0906 -1129.7245 -192.4438 -0.0297 0.0068 5.8451 0 -801.0639422 8.476E-9 4.309E-4 -7.5574074,9.1869483,-1.6295409,-9.5833157,-0.0027556,-0.0007356 C01 [X(C15H8O3)] -2.0708318 -1.6767629 -0.0002454 @ -0.000080867 0.000174022 0.000000555 0.001970777 -0.001078662 -0.000020973 0.000672437 -0.000307055 -0.000044542 -0.000008331 -0.000141771 0.000000676 -0.000033377 -0.000230906 -0.000000192 -0.000084652 -0.000030103 0.000000555 0.000127846 0.000158791 0.000000333 0.000039040 0.000161660 0.000000061 -0.000039997 0.000430492 -0.000000748 -0.001132582 -0.000657526 -0.000012069 0.000188091 0.000216148 0.000000212 -0.000075150 -0.000009194 -0.000000330 -0.000069347 0.000071158 -0.000000217 0.000508920 -0.000293928 0.000001089 0.000011096 -0.000042009 0.000000057 0.000023395 0.000002700 -0.000000094 -0.000004808 -0.000253966 -0.000035487 -0.001818582 0.001701250 0.000111715 -0.000048945 0.000007933 -0.000000364 -0.000125059 -0.000044328 -0.000000350 0.000024337 0.000050234 0.000000074 0.000073995 -0.000027775 -0.000000013 -0.000128109 0.000063141 0.000004111 -0.000031312 0.000033629 0.000000016 0.000009925 -0.000074184 0.000000080 0.000031258 0.000120249 -0.000004155 228.1586999999999 AuxInfo=1/0/N:15,16,12,13,14,17,8,11,9,5,4,7,10,6,18,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s8;s2s9;s6s10;s5;s7;s9;s12;s13s15;s14;s2s3s17;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000182234 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C15H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:15,16,12,13,14,17,8,11,9,5,4,7,10,6,18,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s8;s2s9;s6s10;s5;s7;s9;s12;s13s15;s14;s2s3s17;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21138.inp" -scrdir="/scratch/" chk=000182234-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 000182234 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001970 0.000431 0.008679 0.001861 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.999073e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1148.4995337997 196 464 196 61 61 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 26 26 26 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 0 228.1586999999999 AuxInfo=1/0/N:15,16,12,13,14,17,8,11,9,5,4,7,10,6,18,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s8;s2s9;s6s10;s5;s7;s9;s12;s13s15;s14;s2s3s17;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866402 0.000000 7.177226 2.310857 0.000000 2.348216 4.215317 6.343106 0.000000 2.351267 5.630844 7.796993 1.462403 0.000000 1.410451 3.640859 5.933744 1.435431 2.314960 0.000000 1.426268 5.896132 8.180732 2.309118 1.424682 2.256892 0.000000 3.652954 3.756483 5.580799 1.403492 2.650331 2.442371 3.703214 0.000000 4.190109 2.468868 4.159620 2.438498 3.873076 2.788494 4.659008 1.422637 0.000000 3.716485 1.395118 3.594164 2.820344 4.242760 2.378284 4.598967 2.473563 1.438995 0.000000 2.483703 2.386868 4.696330 2.503037 3.666186 1.395724 3.610419 2.896528 2.496446 1.411251 0.000000 3.668792 6.866524 8.935231 2.657927 1.413749 3.719384 2.442109 3.460195 4.844530 5.471884 5.043954 0.000000 2.503716 7.248363 9.545886 3.662245 2.493170 3.612267 1.398439 5.029316 6.049174 5.978520 4.913823 2.887916 0.000000 5.636349 2.828267 3.658307 3.785645 5.155286 4.232661 6.062120 2.521249 1.446576 2.465598 3.782695 5.944182 7.440019 0.000000 4.190582 8.059787 10.205694 3.864066 2.429652 4.654463 2.772936 4.830692 6.182370 6.669855 6.042458 1.413135 2.472640 7.335275 0.000000 3.744524 8.223278 10.474957 4.249401 2.824598 4.613022 2.390514 5.467777 6.684884 6.881084 5.989854 2.469776 1.415833 7.979320 1.421823 0.000000 6.449957 2.474602 2.434643 4.905913 6.337441 5.048470 7.090190 3.777886 2.467796 2.836716 4.246895 7.236399 8.487148 1.377413 8.606786 9.152485 0.000000 6.199633 1.470574 1.242975 5.161446 6.622287 4.885417 7.100037 4.343601 2.921195 2.507728 3.764399 7.722531 8.484305 2.486533 9.013909 9.345534 1.460449 0.000000 4.531999 4.643161 6.224653 2.184405 3.014432 3.450844 4.300161 1.095418 2.179576 3.463774 3.991784 3.376540 5.505551 2.758703 4.789256 5.678797 4.130116 4.985002 0.000000 2.804302 2.614270 4.784851 3.501265 4.501160 2.192922 4.146670 3.987921 3.485297 2.183223 1.091422 5.910293 5.306096 4.648670 6.776253 6.525875 4.872093 4.084601 5.083120 0.000000 4.540859 7.047121 8.954022 3.015682 2.189961 4.311492 3.446574 3.373259 4.794887 5.679665 5.516320 1.095109 3.982958 5.680020 2.182449 3.461176 7.033372 7.715997 2.945020 6.481782 0.000000 2.796292 7.662462 9.973182 4.481351 3.482085 4.122636 2.180072 5.880579 6.764593 6.489773 5.277878 3.980973 1.093140 8.191815 3.473035 2.201014 9.143628 8.986886 6.459867 5.456503 5.076047 0.000000 6.251450 3.924759 4.567814 4.147992 5.362715 4.892045 6.455369 2.754723 2.193525 3.457361 4.678568 5.907850 7.782165 1.096548 7.320910 8.138448 2.143265 3.475413 2.537748 5.619754 5.447911 8.629256 0.000000 5.285297 9.017209 11.107270 4.801966 3.423990 5.702003 3.867759 5.615700 7.012498 7.622305 7.079200 2.172984 3.454550 8.064672 1.094992 2.177781 9.381002 9.895515 5.396285 7.846531 2.507443 4.368479 7.926445 0.000000 4.658973 9.270989 11.537176 5.341995 3.919526 5.641087 3.389146 6.560679 7.778651 7.943516 6.998561 3.453726 2.171985 9.073788 2.180895 1.095079 10.246397 10.419961 6.742403 7.462734 4.354580 2.531485 9.219542 2.497088 0.000000 7.530588 3.451280 2.702857 5.897922 7.300731 6.125194 8.125267 4.682911 3.470391 3.928849 5.338269 8.107623 9.518148 2.165448 9.500590 10.124790 1.092830 2.169445 4.859170 5.936019 7.802827 10.203730 2.499779 10.218067 11.219865 0.000000 C15H8O3 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 0 228.1586999999999 AuxInfo=1/0/N:15,16,12,13,14,17,8,11,9,5,4,7,10,6,18,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s8;s2s9;s6s10;s5;s7;s9;s12;s13s15;s14;s2s3s17;s8;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5606150 0.2078644 0.1834323 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= 7750 NPrTT= 40872 LenC2= 6804 LenP2D= 23108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.24D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -800.807688895560 -800.631620900548 0.176067995011 -800.934341417136 -0.302720516588 -800.946322243481 -0.011980826345 -801.048041341427 -0.101719097946 -801.062042743563 -0.014001402136 -801.063714506012 -0.001671762449 -801.063898816616 -0.000184310604 -801.063941745517 -0.000042928900 -801.063944140313 -0.000002394796 -801.063943282244 0.000000858069 -801.063943038316 0.000000243928 -801.063943476982 -0.000000438666 -801.063943505291 -0.000000028309 -801.063943520239 -0.000000014948 -801.063943521083 -0.000000000844 -801.063943521160 -0.000000000077 -801.063943521196 -0.000000000036 -801.063943521 18 7.972852390270e+02 -4.164090458201e+03 1.417241741853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201012. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.02D-14 1.23D-09 XBig12= 1.25D+03 2.03D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.02D-14 1.23D-09 XBig12= 2.95D+02 3.55D+00. 78 vectors produced by pass 2 Test12= 1.02D-14 1.23D-09 XBig12= 1.97D+00 1.48D-01. 78 vectors produced by pass 3 Test12= 1.02D-14 1.23D-09 XBig12= 2.50D-03 4.03D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.23D-09 XBig12= 7.20D-07 5.59D-05. 19 vectors produced by pass 5 Test12= 1.02D-14 1.23D-09 XBig12= 7.12D-11 7.86D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.23D-09 XBig12= 1.06D-14 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 406 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.089 -0.846 160.071 -0.002 -0.002 63.704 734.033 8.824 374.128 -0.014 -0.011 95.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1498.800S 2017-10-17T11:55:45.000+02:00 -18.84122 -18.82725 -18.76450 -10.03821 -10.00015 -9.99266 -9.98220 -9.95318 -9.94953 -9.94420 -9.94344 -9.93981 -9.93857 -9.93471 -9.93135 -9.93012 -9.92887 -9.92478 -1.03062 -1.01792 -0.95427 -0.81607 -0.80121 -0.76883 -0.73804 -0.71094 -0.69178 -0.68462 -0.62132 -0.60752 -0.59162 -0.57011 -0.55324 -0.52819 -0.49614 -0.48607 -0.46148 -0.44922 -0.43739 -0.42809 -0.42809 -0.41360 -0.41262 -0.40850 -0.40387 -0.38200 -0.37923 -0.36401 -0.35411 -0.34672 -0.33964 -0.33301 -0.32027 -0.31782 -0.30834 -0.29577 -0.26109 -0.24649 -0.23779 -0.22072 -0.21276 -0.11147 -0.08300 -0.05074 -0.04427 -0.02710 0.02854 0.03667 0.05966 0.07116 0.08151 0.08323 0.09554 0.11202 0.11512 0.12087 0.12497 0.12903 0.14096 0.14813 0.16194 0.17289 0.18789 0.19064 0.19636 0.20049 0.21450 0.22630 0.22818 0.23574 0.25144 0.25431 0.25721 0.27918 0.27976 0.28343 0.28518 0.29446 0.30668 0.31172 0.31404 0.32395 0.32655 0.33982 0.34190 0.34674 0.35148 0.35501 0.36491 0.36962 0.37280 0.37322 0.37681 0.38868 0.39014 0.39759 0.41151 0.41222 0.41861 0.43020 0.44044 0.44223 0.46084 0.47061 0.48167 0.49298 0.50603 0.52280 0.53718 0.55252 0.55978 0.57286 0.58900 0.59762 0.60886 0.61969 0.62915 0.65489 0.68046 0.68643 0.72425 0.72976 0.73876 0.75590 0.76488 0.79371 0.80602 0.81553 0.82414 0.86152 0.89061 0.89519 0.91818 0.93024 0.94569 0.94773 0.96585 0.97152 0.99568 1.02525 1.03214 1.07048 1.09618 1.10849 1.11997 1.13765 1.16722 1.17703 1.20574 1.24090 1.27161 1.34944 1.36900 1.39090 1.44538 1.66334 1.72581 1.76777 22.22051 22.39734 22.43204 22.48172 22.51381 22.54571 22.54761 22.57564 22.61436 22.65431 22.67385 22.71023 22.71456 22.74796 22.79310 41.50023 41.53164 41.54662 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 26 O O O C C C C C C C C C C C C C C C H H H H H H H H -0.253458 -0.242779 -0.189267 0.212981 0.200468 0.217553 0.169686 -0.567714 0.417515 0.184899 -0.510901 -0.384034 -0.352750 -0.272876 -0.237283 -0.215234 -0.307652 0.114903 0.252619 0.293418 0.241731 0.260510 0.248238 0.230383 0.234933 0.254114 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 16 17 18 O O O C C C C C C C C C C C C C C C -0.253458 -0.242779 -0.189267 0.212981 0.200468 0.217553 0.169686 -0.315096 0.417515 0.184899 -0.217482 -0.142303 -0.092240 -0.024638 -0.006900 0.019698 -0.053539 0.114903 0.00000 2.07511701e+00 1.67145801e+00 -2.46024022e-04 3.59088749e+02 -8.46204197e-01 1.60071154e+02 -1.77901492e-03 -2.36895727e-03 6.37040924e+01 -8.1362 -2.1350 -0.0001 0.0005 0.0008 10.2611 52.2909 94.8930 123.6568 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 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|A|A|A 52.2846 94.8926 123.6512 141.7325 188.9869 235.6270 253.0502 315.6715 327.8443 356.9780 420.7748 441.7222 442.2913 448.6625 480.9078 515.2713 542.3486 561.5667 600.4695 619.4842 641.7405 681.0302 699.7558 722.0354 741.6043 752.5222 769.0504 773.3651 792.6267 810.5875 828.2022 847.9655 863.3248 868.5087 900.1292 944.1254 970.2692 982.7659 987.3971 1012.7492 1033.4203 1087.6098 1107.0703 1152.1640 1164.4561 1172.2702 1201.1949 1221.7908 1245.0287 1260.2923 1306.0959 1370.6487 1396.6820 1409.3943 1429.9591 1450.1085 1465.7710 1480.4004 1565.4672 1595.2816 1612.1093 1619.5099 1649.1417 1695.2480 3132.7513 3136.6085 3144.0680 3148.9051 3165.1407 3179.9606 3187.3035 3194.7145 8.1423 4.5282 8.7456 6.0413 4.5605 6.8421 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