Gaussian 09 GINC-KIMIK2032 CBGUSER 000223109 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.08850639999997 0 1 AuxInfo=1/0/N:12,7,9,6,11,5,10,8,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19FFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s11;s6;s7;s4;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29385.inp" -scrdir="/scratch/" chk=000223109.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 000223109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 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 1 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 11 12 12 12 8 10 11 5 11 15 6 7 8 13 9 14 10 10 16 12 17 18 19 1.3296 1.3324 1.2117 1.4269 1.4202 1.0224 1.4075 1.4141 1.3926 1.0998 1.3946 1.088 1.4044 1.397 1.0915 1.502 1.0984 1.1048 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 4 4 6 5 5 8 5 5 9 1 1 6 7 7 10 2 2 8 3 3 4 11 11 11 17 17 18 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 12 12 12 11 15 15 6 7 7 8 13 13 9 14 14 6 10 10 10 16 16 8 9 9 4 12 12 17 18 19 18 19 19 126.1381 115.5302 118.3317 122.1817 117.3058 120.5125 118.3099 120.8715 120.8185 120.3586 120.5782 119.0632 119.0105 119.6688 121.3207 119.179 120.2895 120.5315 120.2071 119.4736 120.3192 122.3347 124.2533 113.412 112.7232 109.636 112.7244 106.624 108.1527 106.6257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 1 1 6 6 7 7 16 16 3 3 3 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 11 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 1 10 1 10 10 16 10 16 2 9 2 9 2 8 2 8 17 18 19 17 18 19 0.0174 -179.9855 -179.9922 0.005 -0.0012 -179.9999 -179.9914 0.0099 179.9963 -0.003 -0.0008 180.0 -179.996 0.0023 0.0012 179.9996 -179.9973 -0.0003 0.0019 179.9989 -0.0004 179.9978 -179.9988 -0.0006 -0.0007 179.9981 -179.9977 0.001 179.9981 -0.0007 -0.0001 -179.9989 118.5877 -0.0151 -118.6208 -61.4137 179.9835 61.3779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3460 LenP2D= 12243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.00D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00740 0.01015 0.01336 0.01381 0.01425 0.01770 0.01963 0.02029 0.02067 0.02080 0.02098 0.02115 0.02136 0.02145 0.07100 0.07489 0.14289 0.15342 0.16000 0.16000 0.16001 0.16013 0.16075 0.20633 0.22848 0.23263 0.24024 0.24614 0.24923 0.25000 0.25068 0.31300 0.33030 0.33692 0.33863 0.33897 0.34639 0.35069 0.35958 0.38240 0.40899 0.41698 0.43698 0.43953 0.45239 0.46005 0.46517 0.49810 0.56545 0.59134 0.94731 RFO step: Lambda=-1.00804436D-06. 1 2 3 0.00119998 0.00000109 0.00000000 0.00000093 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.64421 2.64749 2.38861 2.68546 2.64964 1.93290 2.68502 2.68825 2.64761 2.06269 2.66206 2.07135 2.66167 2.65255 2.06657 2.88803 2.08974 2.07678 2.08973 2.24436 2.01355 2.02528 2.13798 2.05472 2.09049 2.06875 2.10703 2.10740 2.10474 2.09745 2.08099 2.07761 2.07908 2.12649 2.08511 2.11685 2.08122 2.09475 2.09766 2.09078 2.15265 2.14771 1.98283 1.94239 1.89491 1.94242 1.89751 1.88815 1.89753 0.00002 -3.14159 -3.14153 0.00005 0.00008 -3.14157 -3.14156 -0.00002 3.14159 0.00001 0.00001 -3.14157 -3.14157 0.00002 0.00000 -3.14159 3.14157 -0.00002 -0.00004 3.14156 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14158 -3.14159 0.00001 -3.14159 0.00000 0.00000 3.14159 2.08748 -0.00033 -2.08818 -1.05405 3.14132 1.05347 -0.00011 -0.00026 -0.00003 0.00014 -0.00027 -0.00001 0.00003 -0.00005 -0.00004 0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00002 -0.00016 -0.00001 0.00006 -0.00001 -0.00018 0.00003 0.00015 -0.00014 0.00003 0.00011 -0.00012 -0.00009 0.00021 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00010 0.00002 0.00007 0.00002 -0.00009 0.00007 -0.00010 -0.00012 0.00022 0.00009 -0.00005 0.00009 -0.00003 -0.00006 -0.00003 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 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00039 -0.00047 -0.00029 0.00017 -0.00010 0.00002 0.00007 -0.00025 0.00013 -0.00002 0.00016 -0.00010 -0.00017 0.00015 -0.00013 -0.00030 -0.00009 -0.00002 -0.00009 -0.00089 0.00013 0.00076 -0.00027 0.00009 0.00018 -0.00011 -0.00038 0.00049 -0.00007 -0.00013 0.00020 0.00010 -0.00008 -0.00002 -0.00007 -0.00012 0.00019 0.00004 -0.00013 0.00009 -0.00032 -0.00003 0.00034 0.00059 -0.00031 0.00059 -0.00044 -0.00002 -0.00044 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00001 0.00037 -0.00038 0.00000 0.00039 0.00018 -0.00007 0.00026 0.00043 -0.00064 -0.00006 0.00013 0.00006 -0.00024 0.00003 -0.00005 0.00008 0.00002 -0.00010 0.00003 -0.00039 0.00003 0.00023 0.00003 0.00028 -0.00033 0.00005 -0.00010 -0.00023 0.00034 -0.00056 -0.00051 0.00107 0.00011 0.00005 -0.00016 -0.00013 -0.00013 0.00026 -0.00046 0.00017 0.00029 0.00006 -0.00036 0.00030 0.00008 -0.00081 0.00072 0.00020 -0.00026 0.00021 0.00003 -0.00022 0.00003 -0.00006 -0.00005 -0.00002 -0.00001 -0.00013 0.00010 -0.00016 0.00006 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00008 0.00009 0.00009 -0.00014 -0.00014 -0.00014 -0.00021 -0.00054 -0.00003 0.00060 -0.00074 -0.00004 0.00020 -0.00019 -0.00011 0.00001 0.00011 -0.00002 -0.00015 0.00005 -0.00010 -0.00069 -0.00006 0.00021 -0.00006 -0.00061 -0.00020 0.00081 -0.00038 -0.00014 0.00052 -0.00067 -0.00089 0.00156 0.00004 -0.00008 0.00004 -0.00003 -0.00021 0.00024 -0.00053 0.00005 0.00048 0.00010 -0.00049 0.00039 -0.00024 -0.00083 0.00107 0.00079 -0.00057 0.00080 -0.00041 -0.00024 -0.00041 -0.00005 -0.00004 -0.00002 -0.00002 -0.00011 0.00010 -0.00014 0.00007 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00031 0.00008 0.00046 -0.00052 -0.00013 0.00025 2.64400 2.64695 2.38858 2.68606 2.64890 1.93286 2.68521 2.68806 2.64751 2.06271 2.66216 2.07133 2.66152 2.65260 2.06648 2.88733 2.08968 2.07699 2.08967 2.24375 2.01335 2.02609 2.13760 2.05457 2.09101 2.06809 2.10614 2.10896 2.10478 2.09737 2.08103 2.07757 2.07887 2.12674 2.08458 2.11690 2.08170 2.09484 2.09717 2.09117 2.15241 2.14688 1.98390 1.94318 1.89434 1.94321 1.89710 1.88791 1.89712 -0.00003 3.14156 -3.14155 0.00003 -0.00004 -3.14147 3.14149 0.00005 3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00002 0.00001 -3.14158 3.14156 -0.00002 -0.00003 3.14157 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14157 3.14159 0.00001 -3.14158 0.00001 0.00001 3.14159 2.08717 -0.00025 -2.08771 -1.05458 3.14119 1.05372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000076 0.004247 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.099917e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 11 12 12 12 8 10 11 5 11 15 6 7 8 13 9 14 10 10 16 12 17 18 19 1.3993 1.401 1.264 1.4211 1.4021 1.0228 1.4208 1.4226 1.4011 1.0915 1.4087 1.0961 1.4085 1.4037 1.0936 1.5283 1.1058 1.099 1.1058 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 11 4 4 6 5 5 8 5 5 9 1 1 6 7 7 10 2 2 8 3 3 4 11 11 11 17 17 18 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 12 12 12 11 15 15 6 7 7 8 13 13 9 14 14 6 10 10 10 16 16 8 9 9 4 12 12 17 18 19 18 19 19 128.5921 115.3679 116.04 122.4972 117.7267 119.7761 118.5308 120.7241 120.7451 120.5929 120.1753 119.2318 119.0381 119.1227 121.8392 119.468 121.2868 119.2452 120.0201 120.1869 119.793 123.3376 123.0545 113.6079 111.2909 108.5704 111.2923 108.7196 108.1831 108.7205 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 1 1 6 6 7 7 16 16 3 3 3 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 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 1 10 1 10 10 16 10 16 2 9 2 9 2 8 2 8 17 18 19 17 18 0.0012 180.0003 -179.9965 0.0027 0.0044 -179.9988 180.002 -0.0012 179.9996 0.0007 0.0005 -179.9985 -179.9989 0.0013 0.0002 -179.9996 179.9989 -0.0009 -0.0021 179.998 -0.0006 179.9996 179.9992 -0.0006 0.0006 -179.9993 180.0004 0.0006 -179.9997 0.0002 0.0002 180.0 119.6039 -0.0189 -119.6438 -60.3929 179.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.08850639999997 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13092 0.86135 1.02553 0.90619 1.38876 1.16244 1.39496 0.45609 0.33450 0.49107 1.13092 0.86136 1.02481 0.90640 1.11793 1.43012 1.39858 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-5.0977 0.0077 -0.0044 1.2060 1.0520 -2.2579 -5.0977 0.0077 -0.0044 48.4671 -16.3165 0.1070 -11.8205 -31.0868 0.1133 -7.5356 7.4946 0.1324 0.0207 -2305.6963 -550.0524 -74.0842 -25.4439 0.2614 6.6471 0.5434 0.3085 0.6821 -500.0435 -402.5649 -114.3878 0.2702 0.0434 -4.7572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.08850639999997 AuxInfo=1/0/N:12,7,9,6,11,5,10,8,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19FFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s11;s6;s7;s4;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.790427 0.000000 4.826919 6.611495 0.000000 4.903918 5.644051 2.347693 0.000000 3.704131 4.224116 2.983721 1.421082 0.000000 2.413303 3.726919 2.884621 2.491565 1.420850 0.000000 4.195709 3.713144 4.385472 2.433976 1.422559 2.459682 0.000000 1.399255 2.433338 4.237021 3.747664 2.425574 1.401057 2.796502 0.000000 3.704460 2.431193 5.379294 3.734594 2.459244 2.845182 1.408700 2.432866 0.000000 2.420771 1.400992 5.316750 4.243066 2.823208 2.455380 2.429031 1.408497 1.403671 0.000000 5.350453 6.642130 1.263999 1.402131 2.543861 3.060771 3.780702 4.456761 4.993205 5.263289 0.000000 6.877811 8.041736 2.457765 2.453144 3.836547 4.562583 4.847745 5.946583 6.183648 6.645422 1.528277 0.000000 2.653630 4.604189 2.178773 2.754328 2.189742 1.091529 3.454171 2.172098 3.936678 3.443575 2.783998 4.303200 0.000000 5.291786 4.594289 4.904155 2.652895 2.189219 3.454532 1.096113 3.892602 2.166563 3.418609 4.052622 4.814262 4.364846 0.000000 5.753885 6.122308 3.222093 1.022847 2.076338 3.373982 2.543310 4.501856 3.948957 4.743518 2.066732 2.509788 3.759309 2.314126 0.000000 4.578550 2.654839 6.422232 4.618833 3.457603 3.938618 2.186418 3.419812 1.093584 2.160114 5.944495 7.029874 5.030055 2.511998 4.653930 0.000000 7.337158 8.301820 3.181660 2.758804 4.128022 4.995736 4.966026 6.332696 6.327366 6.910662 2.187653 1.105840 4.854531 4.788870 2.562558 7.094952 0.000000 7.332303 8.788004 2.567763 3.371261 4.668301 5.159791 5.803891 6.560770 7.089452 7.411080 2.147830 1.098986 4.684167 5.861304 3.578691 7.989742 1.791849 0.000000 7.337135 8.301631 3.181884 2.758582 4.127826 4.995660 4.965725 6.332597 6.327087 6.910470 2.187671 1.105840 4.854552 4.788490 2.562141 7.094627 1.791362 1.791859 0.000000 2.1421278 0.4814903 0.3941180 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3451 LenP2D= 12171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.23D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -637.755742983498 -637.708971310584 0.046771672914 -637.912343846118 -0.203372535534 -637.944396904375 -0.032053058257 -637.968363398383 -0.023966494008 -637.972281298711 -0.003917900328 -637.972553031845 -0.000271733134 -637.972563516530 -0.000010484685 -637.972565463041 -0.000001946511 -637.972640796064 -0.000075333023 -637.972640860725 -0.000000064661 -637.972640899819 -0.000000039094 -637.972640956803 -0.000000056984 -637.972640962402 -0.000000005599 -637.972640962962 -0.000000000560 -637.972640962969 -0.000000000008 -637.972640962970 -0.000000000001 -637.972640963 17 6.357123699769e+02 -2.837366305911e+03 8.939498915510e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37403843e+00 -2.04126022e+00 4.73972573e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.024276771 0.050982906 -0.000128695 -0.056200935 0.008910628 -0.000010724 -0.010590537 0.074156400 -0.000173498 0.000046252 0.006268394 -0.000008196 0.014764879 -0.006878100 0.000013799 0.005887554 0.009080136 -0.000025929 0.004451570 -0.001878779 0.000002736 0.018354757 -0.042110182 0.000105358 -0.001378729 -0.003892085 0.000009566 0.039857428 -0.007972990 0.000012063 -0.001467833 -0.073073383 0.000170303 0.019879604 0.002066214 -0.000012635 -0.004692379 -0.005066820 0.000014434 0.003168176 -0.004511568 0.000011767 0.002039750 0.001130662 -0.000005052 -0.002978543 0.000545371 0.000000039 -0.001639720 -0.003926523 0.003576669 -0.003581756 0.000113200 0.000000224 -0.001642769 -0.003943484 -0.003552229 0.074156400 0.019722231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -637.985145711852 -637.985176868154 -0.000031156303 -637.985173457381 0.000003410773 -637.985177755039 -0.000004297658 -637.985177908557 -0.000000153517 -637.985177932175 -0.000000023619 -637.985177935635 -0.000000003459 -637.985177935825 -0.000000000190 -637.985177935843 -0.000000000018 -637.985177935850 -0.000000000007 -637.985177936 10 6.350548524648e+02 -2.816867941965e+03 8.840868689986e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 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 -24.286428 -24.285012 -18.756398 -14.062933 -10.026816 -10.007763 -10.004383 -9.982049 -9.938933 -9.936896 -9.927118 -9.919823 -1.121389 -1.109894 -0.970440 -0.884468 -0.805620 -0.718980 -0.708596 -0.676262 -0.604817 -0.584688 -0.550156 -0.516905 -0.491273 -0.467675 -0.448466 -0.440328 -0.426420 -0.417709 -0.410597 -0.402781 -0.377806 -0.375957 -0.367236 -0.364169 -0.362364 -0.337402 -0.324983 -0.319122 -0.279573 -0.245407 -0.222244 -0.212254 -0.068702 -0.060461 -0.020515 0.002530 0.027229 0.081141 0.085907 0.096649 0.101530 0.117039 0.123864 0.143638 0.152023 0.164764 0.174464 0.191089 0.213009 0.235000 0.235508 0.242907 0.248761 0.255365 0.285583 0.285809 0.289400 0.305941 0.312788 0.326761 0.346133 0.349006 0.363365 0.368811 0.379063 0.380083 0.390539 0.398422 0.402110 0.429512 0.471732 0.473844 0.489500 0.491661 0.518727 0.557519 0.558097 0.588407 0.612531 0.640462 0.661170 0.681363 0.748852 0.766133 0.806348 0.833515 0.842972 0.860352 0.885677 0.887624 0.923352 0.955940 0.957644 0.962425 0.983250 1.018381 1.024629 1.035648 1.073456 1.099491 1.133034 1.154757 1.192243 1.213583 1.321230 1.366166 1.419609 1.650984 1.924419 1.944927 22.223705 22.391268 22.495909 22.531073 22.584184 22.594959 22.652569 22.737519 31.470532 41.524873 52.979218 52.986429 37.167760 37.167689 29.117371 22.044801 15.958899 15.956499 15.956654 15.957239 15.954808 15.955042 15.953288 15.954907 3.591793 3.750769 2.456998 2.101706 1.674368 1.714658 1.765406 1.688159 1.657552 1.813995 1.656698 1.806452 2.439511 1.872569 1.947103 1.607938 1.251154 1.744431 1.401726 1.681948 2.798418 1.519233 1.383988 1.805332 2.029030 3.080766 1.674975 2.705772 1.949270 1.555341 2.395219 1.860189 1.908942 1.579478 2.062796 2.702817 1.311602 1.336202 1.984399 1.993682 2.197107 1.817435 1.262739 1.248700 1.253708 1.195434 1.828005 1.605572 1.490350 1.907360 1.187231 1.972036 1.242387 1.340432 1.448872 1.264720 1.323331 1.626543 1.351543 1.915605 1.407025 2.345926 2.160944 2.402725 1.811467 1.464468 1.981665 2.477600 2.354917 1.434214 1.475115 2.687130 2.175658 2.914353 2.175457 2.135477 2.998274 2.772701 2.158488 2.246586 2.437307 2.531176 2.686999 2.509736 3.074425 2.664658 3.360634 2.941823 3.034046 2.785223 2.912864 2.874138 3.377572 2.953606 2.999256 3.098160 2.948299 2.537463 2.742910 2.842301 3.163391 2.773268 3.091854 2.533268 2.859782 3.412810 3.356509 5.044639 6.422089 6.406962 57.407636 57.405240 57.407783 57.405562 57.393104 57.386504 57.398374 57.383196 80.072604 105.846601 135.435533 135.433240 6.350548524648D+02 PT427.500S Sun Dec 3 22:26:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F O N C C C C C C C C H H H H H H H -0.151817 -0.154914 -0.217058 -0.473598 0.555712 -0.471842 -0.447125 0.195558 -0.304629 0.154046 0.242473 -0.818113 0.336899 0.231000 0.309079 0.258623 0.244106 0.267509 0.244091 0.00000 -10.00776 -10.00438 -9.98205 -9.93893 -9.93690 -9.92712 -9.91982 -1.12139 -1.10989 -0.97044 -0.88447 -0.80562 -0.71898 -0.70860 -0.67626 -0.60482 -0.58469 -0.55016 -0.51691 -0.49127 -0.46768 -0.44847 -0.44033 -0.42642 -0.41771 -0.41060 -0.40278 -0.37781 -0.37596 -0.36724 -0.36417 -0.36236 -0.33740 -0.32498 -0.31912 -0.27957 -0.24541 -0.22224 -0.21225 -0.06870 -0.06046 -0.02052 0.00253 0.02723 0.08114 0.08591 0.09665 0.10153 0.11704 0.12386 0.14364 0.15202 0.16476 0.17446 0.19109 0.21301 0.23500 0.23551 0.24291 0.24876 0.25537 0.28558 0.28581 0.28940 0.30594 0.31279 0.32676 0.34613 0.34901 0.36336 0.36881 0.37906 0.38008 0.39054 0.39842 0.40211 0.42951 0.47173 0.47384 0.48950 0.49166 0.51873 0.55752 0.55810 0.58841 0.61253 0.64046 0.66117 0.68136 0.74885 0.76613 0.80635 0.83352 0.84297 0.86035 0.88568 0.88762 0.92335 0.95594 0.95764 0.96242 0.98325 1.01838 1.02463 1.03565 1.07346 1.09949 1.13303 1.15476 1.19224 1.21358 1.32123 1.36617 1.41961 1.65098 1.92442 1.94493 22.22370 22.39127 22.49591 22.53107 22.58418 22.59496 22.65257 22.73752 31.47053 41.52487 52.97922 52.98643 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 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13100 0.86130 1.02813 0.91672 1.37500 1.14185 1.39710 0.46490 0.36183 0.50206 1.13099 0.86131 1.02766 0.91679 1.08735 1.42661 1.40039 0.33853 0.48789 0.50260 1.13252 0.85919 0.97432 0.86318 1.32404 1.04060 1.01229 0.43939 0.22087 0.38469 1.15914 0.83113 0.82383 0.74609 0.96576 0.98581 1.16900 0.11126 0.16874 0.48600 1.17438 0.81413 0.76556 0.29843 0.81511 0.94562 0.81290 -0.10811 -0.26691 0.19943 1.17428 0.81410 0.74776 0.56864 0.91172 0.94641 0.79153 0.09500 0.17397 0.23846 1.17432 0.81416 0.74510 0.55248 0.90836 0.91842 0.80557 0.14337 0.12012 0.26170 1.17445 0.81397 0.77457 0.32575 0.92991 0.72107 0.85712 -0.01923 -0.00623 0.20851 1.17435 0.81416 0.75225 0.52748 0.92798 0.92120 0.78132 0.04692 0.09720 0.24716 1.17442 0.81404 0.77237 0.31940 0.68362 0.95630 0.87792 0.02900 0.00660 0.20528 1.17458 0.81419 0.79486 0.24610 0.89058 0.84791 0.72750 0.06767 0.04956 0.16249 1.17418 0.81431 0.72473 0.72755 0.87585 0.93880 0.92637 0.16486 0.25039 0.20011 0.49568 0.16425 0.51415 0.25684 0.49697 0.18821 0.50861 0.23082 0.50466 0.25642 0.50444 0.22253 0.50466 0.25645 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F O N C C C C C C C C H H H H H H H -0.179891 -0.180108 -0.251092 -0.446760 0.549465 -0.461874 -0.443604 0.220108 -0.290023 0.161064 0.224553 -0.797145 0.340066 0.229009 0.314817 0.260577 0.238917 0.273033 0.238889 0.00000 1.46309981e+00 -2.28674724e+00 5.47347397e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7188 -5.8123 0.0139 6.9002 -68.6340 -66.7285 -69.7427 -5.4608 0.0105 -0.0023 -0.2656 1.6399 -1.3743 -5.4608 0.0105 -0.0023 52.5175 -20.2561 0.1177 -12.0843 -36.4049 0.1307 -7.2763 6.5526 0.1395 0.0256 -2415.5621 -566.1927 -74.6273 -29.0102 0.3041 8.4213 0.5679 0.3319 0.6976 -520.5165 -416.5768 -116.8629 0.2951 0.0539 -4.7021 0 -637.9851779 4.345E-9 1.133E-4 -0.1974916,1.2192606,-1.021769,-4.060005,0.0077704,-0.0017406 C01 [X(C8H7F2N1O1)] 1.4630998 -2.2867472 0.0054735 @ 0.000035379 -0.000105621 0.000000252 0.000252906 -0.000068948 0.000000135 0.000010133 -0.000027093 -0.000002159 0.000397327 0.000149884 -0.000001322 -0.000274499 -0.000051927 -0.000000166 -0.000072332 0.000284597 -0.000000886 0.000090457 0.000048756 -0.000000069 -0.000017209 -0.000057995 -0.000000381 -0.000173076 -0.000108948 0.000000202 -0.000140081 0.000161377 -0.000000450 -0.000091873 -0.000271224 0.000005964 -0.000277919 0.000069554 -0.000002030 0.000127967 -0.000069376 0.000000393 0.000003854 0.000000224 0.000000127 -0.000063068 -0.000004779 -0.000000105 0.000033027 0.000000064 0.000000109 0.000062824 0.000001526 -0.000023184 0.000033056 0.000048796 -0.000000215 0.000063126 0.000001134 0.000023783 164.08850639999997 AuxInfo=1/0/N:12,7,9,6,11,5,10,8,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19FFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s11;s6;s7;s4;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000223109 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7F2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.08850639999997 0 1 AuxInfo=1/0/N:12,7,9,6,11,5,10,8,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19FFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s11;s6;s7;s4;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30712.inp" -scrdir="/scratch/" chk=000223109-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 000223109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 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 1 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000432 0.000115 0.005813 0.001991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.525242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.7410212445 134 316 134 44 44 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.08850639999997 AuxInfo=1/0/N:12,7,9,6,11,5,10,8,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19FFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s11;s6;s7;s4;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.790427 0.000000 4.826919 6.611495 0.000000 4.903918 5.644051 2.347693 0.000000 3.704132 4.224116 2.983720 1.421082 0.000000 2.413304 3.726919 2.884621 2.491565 1.420850 0.000000 4.195709 3.713145 4.385472 2.433976 1.422559 2.459682 0.000000 1.399255 2.433338 4.237021 3.747665 2.425575 1.401058 2.796503 0.000000 3.704460 2.431193 5.379293 3.734593 2.459243 2.845181 1.408700 2.432866 0.000000 2.420771 1.400992 5.316750 4.243066 2.823208 2.455380 2.429031 1.408497 1.403671 0.000000 5.350454 6.642130 1.263999 1.402131 2.543862 3.060771 3.780702 4.456762 4.993205 5.263289 0.000000 6.877811 8.041737 2.457766 2.453144 3.836547 4.562583 4.847745 5.946584 6.183648 6.645422 1.528277 0.000000 2.653631 4.604189 2.178772 2.754328 2.189742 1.091530 3.454172 2.172099 3.936677 3.443576 2.783998 4.303200 0.000000 5.291786 4.594289 4.904155 2.652895 2.189218 3.454531 1.096112 3.892603 2.166562 3.418608 4.052623 4.814262 4.364846 0.000000 5.753885 6.122308 3.222093 1.022848 2.076338 3.373982 2.543310 4.501857 3.948957 4.743519 2.066732 2.509788 3.759309 2.314126 0.000000 4.578550 2.654840 6.422232 4.618833 3.457603 3.938618 2.186419 3.419813 1.093585 2.160114 5.944496 7.029875 5.030056 2.511998 4.653930 0.000000 7.337158 8.301821 3.181661 2.758805 4.128022 4.995736 4.966026 6.332697 6.327366 6.910662 2.187653 1.105840 4.854531 4.788870 2.562558 7.094953 0.000000 7.332304 8.788004 2.567763 3.371260 4.668300 5.159791 5.803891 6.560770 7.089451 7.411080 2.147830 1.098986 4.684167 5.861304 3.578691 7.989742 1.791849 0.000000 7.337135 8.301632 3.181884 2.758582 4.127826 4.995660 4.965725 6.332598 6.327087 6.910470 2.187671 1.105840 4.854552 4.788490 2.562141 7.094628 1.791362 1.791859 0.000000 C8H7F2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.08850639999997 AuxInfo=1/0/N:12,7,9,6,11,5,10,8,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19FFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s11;s6;s7;s4;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 2.1421279 0.4814903 0.3941180 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= 3741 NPrTT= 19579 LenC2= 3451 LenP2D= 12171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.23D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -637.769293901945 -637.665830967953 0.103462933992 -637.917182254537 -0.251351286584 -637.962514222513 -0.045331967976 -637.980196432126 -0.017682209613 -637.984856575003 -0.004660142877 -637.985130207858 -0.000273632854 -637.985142529342 -0.000012321485 -637.985145325523 -0.000002796181 -637.985175637144 -0.000030311621 -637.985175526521 0.000000110623 -637.985175742898 -0.000000216377 -637.985175761039 -0.000000018141 -637.985175773174 -0.000000012135 -637.985175774054 -0.000000000880 -637.985175774074 -0.000000000020 -637.985175774070 0.000000000004 -637.985175774 17 6.350548683202e+02 -2.816867945553e+03 8.840868802146e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146468. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.60D-15 1.67D-09 XBig12= 3.06D+02 1.33D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 9.31D+01 2.53D+00. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 4.34D-01 7.15D-02. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 2.42D-04 2.42D-03. 46 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 1.05D-07 2.79D-05. 8 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 1.17D-11 4.65D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 2.33D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 284 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.576 3.252 103.197 0.000 0.000 44.609 261.074 6.529 232.765 0.001 0.000 65.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT552.600S Sun Dec 3 22:28:40 2017 -24.28643 -24.28501 -18.75640 -14.06293 -10.02681 -10.00777 -10.00438 -9.98205 -9.93893 -9.93690 -9.92712 -9.91982 -1.12139 -1.10989 -0.97044 -0.88447 -0.80562 -0.71898 -0.70860 -0.67626 -0.60482 -0.58469 -0.55016 -0.51691 -0.49127 -0.46768 -0.44847 -0.44033 -0.42642 -0.41771 -0.41060 -0.40278 -0.37781 -0.37596 -0.36724 -0.36417 -0.36236 -0.33740 -0.32498 -0.31912 -0.27957 -0.24541 -0.22224 -0.21225 -0.06870 -0.06046 -0.02051 0.00253 0.02723 0.08114 0.08591 0.09665 0.10153 0.11704 0.12387 0.14364 0.15202 0.16477 0.17447 0.19109 0.21301 0.23500 0.23551 0.24291 0.24877 0.25537 0.28559 0.28582 0.28941 0.30594 0.31279 0.32676 0.34613 0.34901 0.36337 0.36881 0.37903 0.38009 0.39054 0.39842 0.40211 0.42951 0.47173 0.47384 0.48949 0.49166 0.51873 0.55752 0.55810 0.58841 0.61253 0.64046 0.66117 0.68136 0.74886 0.76614 0.80636 0.83352 0.84297 0.86035 0.88568 0.88763 0.92335 0.95595 0.95764 0.96243 0.98325 1.01839 1.02464 1.03565 1.07346 1.09950 1.13305 1.15477 1.19225 1.21359 1.32124 1.36617 1.41961 1.65098 1.92441 1.94492 22.22370 22.39127 22.49591 22.53107 22.58418 22.59496 22.65257 22.73752 31.47054 41.52488 52.97922 52.98643 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F O N C C C C C C C C H H H H H H H -0.179893 -0.180110 -0.251100 -0.446720 0.549468 -0.461934 -0.443569 0.220131 -0.290050 0.161079 0.224543 -0.797126 0.340065 0.229006 0.314803 0.260582 0.238912 0.273030 0.238883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F O N C C C C C C C C -0.179893 -0.180110 -0.251100 -0.131917 0.549468 -0.121869 -0.214563 0.220131 -0.029468 0.161079 0.224543 -0.046301 0.00000 1.52736507e+00 -2.24432926e+00 -6.63677204e-05 1.47576134e+02 3.25201068e+00 1.03196506e+02 3.18103698e-04 -1.08085098e-04 4.46088134e+01 -77.6937 -7.8768 -5.0035 0.0001 0.0004 0.0011 7.9630 61.7595 74.1746 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 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 -77.6746 61.7563 74.1731 136.9281 164.4490 233.2413 262.6527 294.5573 306.0720 358.7142 441.3314 448.6509 502.9503 547.7870 569.8853 615.3871 624.2598 636.2540 699.9132 731.4482 766.5368 799.3196 902.3178 919.4270 927.0300 939.1946 994.4403 1032.0959 1091.0840 1147.9293 1188.9215 1229.3661 1248.0619 1282.6896 1376.8690 1385.5986 1418.8069 1447.8266 1467.6054 1492.7756 1512.2768 1604.6574 1626.4166 1637.0260 2988.6744 3073.8206 3133.0955 3139.0598 3178.7866 3193.7475 3527.6083 1.0480 8.4243 4.1203 6.1657 5.8444 5.9577 15.2928 6.0584 5.6596 5.6686 6.4235 3.2374 4.5371 8.1668 3.2382 3.4584 5.5931 1.2263 3.7409 6.6735 5.7431 1.4498 1.4333 1.3225 5.7774 2.8992 1.7323 1.6622 3.3913 1.5860 1.6910 2.7252 1.6068 2.7791 1.2624 8.4553 5.1204 1.1536 1.0466 2.2829 2.5880 7.1907 7.1962 5.1865 1.0385 1.0984 1.0905 1.0979 1.0951 1.0932 1.0767 0.0037 0.0189 0.0134 0.0681 0.0931 0.1910 0.6216 0.3097 0.3124 0.4298 0.7371 0.3839 0.6762 1.4439 0.6196 0.7716 1.2842 0.2925 1.0797 2.1036 1.9882 0.5458 0.6875 0.6587 2.9253 1.5068 1.0093 1.0432 2.3786 1.2314 1.4083 2.4267 1.4747 2.6940 1.4101 9.5643 6.0729 1.4247 1.3282 2.9973 3.4872 10.9090 11.2154 8.1891 5.4651 6.1145 6.3069 6.3739 6.5199 6.5697 7.8939 0.0182 6.1802 2.0824 2.9595 0.0594 0.0042 0.4717 3.8539 0.1586 0.5542 2.0051 8.7970 22.1653 3.6167 6.4942 16.5425 1.0179 56.9488 0.3769 23.9879 24.7876 65.0288 44.1856 6.7367 5.5899 16.2057 38.4850 8.5885 32.8203 1.5077 32.7989 176.2226 14.2199 12.4303 43.6676 85.3687 109.4955 28.6295 20.6958 27.8153 537.9832 54.0332 29.3775 114.0610 7.3389 14.0604 11.1400 5.7417 0.8701 23.9266 14.5110 9 9 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.01 0.13 0.48 0.34 0.00 0.00 -0.51 -0.13 -0.48 0.34 0.00 0.00 -0.22 0.00 0.00 0.24 0.00 0.00 0.47 0.00 0.00 -0.25 0.00 0.00 -0.16 0.00 0.00 -0.23 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