Gaussian 09 GINC-KIMIK2155 CBGUSER 000154781 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 189.14420319999994 0 1 AuxInfo=1/0/N:13,12,14,10,9,11,15,7,5,3,6,8,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23FN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s3;s4;s5;s1s6s7;s3;s5;s6;s9;s10s12;s11;s2s14;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19493.inp" -scrdir="/scratch/" chk=000154781.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 14.0030740 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 1 2 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 (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 1 2 2 3 3 3 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 8 4 15 4 5 9 6 7 10 8 11 8 16 12 17 13 18 14 19 13 20 21 15 22 23 1.3421 1.3523 1.3525 1.4125 1.419 1.4115 1.4123 1.3965 1.4048 1.3996 1.402 1.39 1.0878 1.3965 1.0885 1.3929 1.0884 1.3856 1.0878 1.3885 1.0861 1.0859 1.3768 1.0833 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 2 2 3 3 3 7 4 4 8 5 5 8 1 1 6 3 3 12 5 5 13 6 6 14 9 9 13 10 10 12 11 11 15 2 2 14 2 3 3 3 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 15 5 9 9 3 6 6 7 10 10 8 11 11 8 16 16 6 7 7 12 17 17 13 18 18 14 19 19 13 20 20 12 21 21 15 22 22 14 23 23 119.3001 120.4725 121.8678 117.6597 121.3359 120.236 118.4281 119.6251 120.0925 120.2825 120.6943 118.8192 120.4866 120.3017 120.8927 118.8056 120.6433 118.8783 120.4783 121.6121 120.7263 117.6616 120.843 120.5564 118.6006 120.3953 120.8588 118.7459 120.0017 119.9294 120.0689 119.791 120.0613 120.1478 117.2648 121.2965 121.4387 123.9846 115.0789 120.9365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 4 4 5 5 9 9 4 4 9 9 4 4 5 5 2 2 3 3 3 3 10 10 3 3 7 7 4 4 11 11 4 4 8 8 5 5 16 16 3 3 17 17 5 5 18 18 6 6 19 19 9 9 20 20 11 11 22 22 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 15 15 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 3 6 14 23 2 6 2 6 7 10 7 10 12 17 12 17 8 11 8 11 8 16 8 16 13 18 13 18 1 7 1 7 14 19 14 19 1 6 1 6 13 20 13 20 12 21 12 21 15 22 15 22 10 21 10 21 2 23 2 23 179.9665 -0.0196 0.0057 -179.9936 -179.9953 -0.009 0.0005 179.9868 -0.0047 -179.9812 179.9994 0.0228 179.9905 -0.0106 -0.0136 179.9853 179.9954 0.0143 0.0089 -179.9722 0.0188 -179.991 179.9953 -0.0144 0.005 179.9846 -179.9714 0.0082 179.9953 0.005 -0.0239 179.9858 0.0051 179.9929 -179.9761 0.0118 179.9905 -0.019 0.0 179.9905 -0.024 -179.9967 179.9771 0.0044 -0.043 179.9984 179.977 0.0184 -0.0182 179.9959 179.9937 0.0078 0.0522 -179.9892 -179.9751 -0.0165 0.0133 -179.9874 179.9992 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5301 LenP2D= 18654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.02D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01924 0.01930 0.01988 0.02008 0.02033 0.02044 0.02062 0.02073 0.02102 0.02148 0.02152 0.02172 0.02181 0.02184 0.02187 0.02214 0.02243 0.02328 0.02350 0.02374 0.14094 0.16000 0.16000 0.16000 0.16000 0.16000 0.16029 0.16097 0.20331 0.22004 0.22141 0.22585 0.23425 0.24443 0.24584 0.24938 0.25013 0.25217 0.34993 0.35002 0.35026 0.35069 0.35270 0.35305 0.35427 0.35620 0.37344 0.38314 0.39824 0.41249 0.43116 0.43863 0.44106 0.45089 0.45678 0.45809 0.46318 0.46899 0.47454 0.49057 0.50005 0.53121 0.54182 RFO step: Lambda=-5.69642975D-06. 1 2 0.00054492 0.00000030 0.00000022 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.66806 2.60856 2.55498 2.76298 2.72497 2.69264 2.72813 2.73400 2.70090 2.72035 2.69420 2.59492 2.06855 2.64874 2.06658 2.64747 2.07158 2.64638 2.06716 2.69568 2.06997 2.07040 2.69508 2.06759 2.07184 2.06556 2.08116 2.11771 2.08431 2.07101 2.12024 2.09193 2.09300 2.07817 2.11202 2.05540 2.07316 2.15462 2.08525 2.09894 2.09900 2.03717 2.08638 2.15964 2.10323 2.05431 2.12564 2.10476 2.07643 2.10200 2.07575 2.08602 2.12141 2.09863 2.09467 2.08988 2.09727 2.09443 2.09149 2.07297 2.11602 2.09419 2.15868 2.02424 2.10027 -3.14159 0.00003 -0.00001 3.14158 -3.14157 0.00000 0.00002 3.14159 -0.00001 3.14157 3.14159 -0.00001 -3.14157 0.00003 0.00002 -3.14156 3.14158 -0.00004 0.00001 3.14158 0.00001 3.14159 -3.14157 0.00001 0.00001 -3.14158 -3.14159 0.00000 -3.14159 -0.00001 0.00003 -3.14158 0.00002 3.14159 3.14159 -0.00003 3.14157 -0.00001 0.00000 -3.14158 -0.00002 -3.14159 3.14156 -0.00001 -0.00001 -3.14159 3.14158 0.00001 0.00000 3.14157 -3.14157 0.00000 0.00002 3.14159 3.14158 -0.00003 -0.00001 3.14159 -3.14157 0.00002 0.00114 0.00003 -0.00020 -0.00063 -0.00033 0.00009 -0.00048 -0.00018 -0.00018 -0.00067 -0.00010 0.00013 -0.00014 -0.00011 -0.00002 -0.00006 -0.00008 -0.00021 -0.00006 -0.00026 -0.00008 -0.00007 -0.00035 -0.00011 -0.00006 -0.00004 0.00015 -0.00007 -0.00009 0.00015 -0.00011 -0.00004 -0.00003 0.00013 -0.00010 0.00010 0.00013 -0.00022 -0.00027 0.00015 0.00011 0.00022 -0.00030 0.00008 -0.00002 0.00015 -0.00013 -0.00006 0.00015 -0.00009 -0.00002 0.00004 -0.00001 0.00001 0.00005 -0.00006 0.00003 0.00002 -0.00005 -0.00008 0.00010 -0.00002 0.00013 -0.00008 -0.00005 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 0.00000 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 0.00201 0.00041 -0.00026 0.00032 -0.00057 0.00013 -0.00070 0.00033 -0.00002 -0.00016 -0.00017 -0.00054 -0.00022 -0.00027 -0.00004 -0.00023 -0.00005 -0.00039 -0.00010 -0.00007 -0.00007 -0.00008 0.00008 -0.00008 -0.00007 -0.00030 0.00007 -0.00024 0.00017 -0.00027 -0.00002 0.00028 -0.00001 0.00000 0.00001 -0.00079 0.00033 0.00046 -0.00070 -0.00019 0.00089 -0.00101 -0.00013 0.00114 -0.00015 -0.00070 0.00085 -0.00011 -0.00016 0.00027 -0.00020 -0.00040 0.00060 -0.00002 0.00045 -0.00042 0.00011 0.00027 -0.00038 0.00005 0.00043 -0.00048 0.00014 0.00046 -0.00059 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00109 -0.00011 -0.00023 -0.00164 -0.00035 0.00018 -0.00066 -0.00040 -0.00034 -0.00133 -0.00001 0.00062 -0.00023 -0.00006 -0.00003 0.00002 -0.00018 -0.00016 -0.00010 -0.00039 -0.00016 -0.00010 -0.00063 -0.00021 -0.00009 -0.00009 0.00048 -0.00015 -0.00033 0.00080 -0.00033 -0.00047 0.00006 0.00046 -0.00052 0.00070 0.00036 -0.00106 -0.00061 0.00076 -0.00015 0.00138 -0.00122 -0.00016 -0.00001 0.00129 -0.00128 -0.00026 0.00099 -0.00074 -0.00007 0.00044 -0.00037 0.00008 0.00001 -0.00009 0.00005 0.00000 -0.00006 -0.00038 0.00034 0.00004 0.00050 -0.00068 0.00018 0.00001 -0.00004 0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00005 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00006 0.00001 0.00005 0.00000 0.00003 -0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00006 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00310 0.00030 -0.00050 -0.00132 -0.00092 0.00031 -0.00136 -0.00007 -0.00036 -0.00149 -0.00018 0.00009 -0.00045 -0.00033 -0.00007 -0.00020 -0.00023 -0.00055 -0.00019 -0.00046 -0.00022 -0.00018 -0.00055 -0.00030 -0.00016 -0.00038 0.00055 -0.00039 -0.00016 0.00053 -0.00034 -0.00019 0.00005 0.00047 -0.00051 -0.00009 0.00069 -0.00060 -0.00130 0.00057 0.00074 0.00037 -0.00135 0.00098 -0.00017 0.00059 -0.00043 -0.00036 0.00084 -0.00047 -0.00027 0.00003 0.00024 0.00006 0.00046 -0.00051 0.00017 0.00027 -0.00044 -0.00033 0.00077 -0.00044 0.00063 -0.00022 -0.00041 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00003 2.67116 2.60885 2.55448 2.76166 2.72406 2.69295 2.72677 2.73393 2.70054 2.71887 2.69402 2.59500 2.06810 2.64841 2.06651 2.64726 2.07135 2.64583 2.06697 2.69522 2.06975 2.07021 2.69453 2.06730 2.07168 2.06518 2.08171 2.11732 2.08415 2.07154 2.11990 2.09175 2.09305 2.07864 2.11150 2.05531 2.07385 2.15402 2.08395 2.09950 2.09974 2.03754 2.08503 2.16061 2.10306 2.05491 2.12521 2.10439 2.07726 2.10153 2.07548 2.08605 2.12165 2.09869 2.09513 2.08937 2.09743 2.09470 2.09105 2.07264 2.11680 2.09375 2.15931 2.02401 2.09986 -3.14158 0.00000 0.00000 -3.14159 3.14158 0.00001 -0.00001 -3.14158 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14158 -0.00001 -3.14159 3.14159 0.00001 0.00000 -3.14159 3.14158 0.00000 3.14159 0.00001 0.00000 -3.14158 -0.00001 -3.14159 3.14158 0.00000 -3.14158 0.00000 0.00000 3.14159 0.00001 3.14159 -3.14158 0.00000 0.00002 -3.14159 -3.14158 0.00000 0.00001 -3.14159 3.14159 0.00000 -0.00002 3.14158 3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001140 0.000167 0.002791 0.000545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.778617e-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 1 2 2 3 3 3 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 8 4 15 4 5 9 6 7 10 8 11 8 16 12 17 13 18 14 19 13 20 21 15 22 23 1.4119 1.3804 1.352 1.4621 1.442 1.4249 1.4437 1.4468 1.4293 1.4395 1.4257 1.3732 1.0946 1.4017 1.0936 1.401 1.0962 1.4004 1.0939 1.4265 1.0954 1.0956 1.4262 1.0941 1.0964 -DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 4 5 2 2 3 3 3 7 4 4 8 5 5 8 1 1 6 3 3 12 5 5 13 6 6 14 9 9 13 10 10 12 11 11 15 2 2 14 2 3 3 3 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 15 5 9 9 3 6 6 7 10 10 8 11 11 8 16 16 6 7 7 12 17 17 13 18 18 14 19 19 13 20 20 12 21 21 15 22 22 14 23 23 118.3481 119.2415 121.3361 119.4224 118.6603 121.481 119.8588 119.92 119.0705 121.0096 117.7657 118.7834 123.4509 119.476 120.2603 120.2637 116.7213 119.5407 123.738 120.5062 117.7034 121.7904 120.5938 118.9704 120.4358 118.9317 119.5202 121.5481 120.2427 120.016 119.7413 120.1645 120.0019 119.8336 118.7725 121.2392 119.9883 123.6834 115.9802 120.3363 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 15 15 4 4 5 5 9 9 4 4 9 9 4 4 5 5 2 2 3 3 3 3 10 10 3 3 7 7 4 4 11 11 4 4 8 8 5 5 16 16 3 3 17 17 5 5 18 18 6 6 19 19 9 9 20 20 11 11 22 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 15 15 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 3 6 14 23 2 6 2 6 7 10 7 10 12 17 12 17 8 11 8 11 8 16 8 16 13 18 13 18 1 7 1 7 14 19 14 19 1 6 1 6 13 20 13 20 12 21 12 21 15 22 15 22 10 21 10 21 2 23 2 -179.9996 0.0017 -0.0004 -180.0006 180.0012 -0.0001 0.001 -180.0003 -0.0005 179.9989 179.9997 -0.0008 -179.9988 0.0019 0.001 180.0017 -180.0008 -0.0021 0.0005 179.9993 0.0007 -180.0 180.0013 0.0005 0.0008 -179.9995 180.0002 0.0 180.0004 -0.0003 0.0017 -179.999 0.0012 -180.0002 179.9998 -0.0016 -180.001 -0.0003 -0.0003 180.0005 -0.001 180.0004 -180.0017 -0.0004 -0.0008 -179.9998 -180.0006 0.0004 0.0 -180.0015 180.0014 -0.0001 0.0009 179.9999 179.9995 -0.0014 -0.0004 179.9997 180.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.14420319999994 AuxInfo=1/0/N:13,12,14,10,9,11,15,7,5,3,6,8,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23FN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s3;s4;s5;s1s6s7;s3;s5;s6;s9;s10s12;s11;s2s14;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.779247 0.000000 4.141458 2.410559 0.000000 3.671300 1.352325 1.412520 0.000000 3.631998 3.700613 1.418970 2.457962 0.000000 2.382249 2.397237 2.426736 1.412269 2.804500 0.000000 2.352698 4.177847 2.433661 2.825610 1.396484 2.421693 0.000000 1.342103 3.675482 2.799431 2.443667 2.416813 1.399641 1.389984 0.000000 5.551623 2.861353 1.411503 2.468365 2.421852 3.737154 3.703317 4.209931 0.000000 4.782155 4.856973 2.446640 3.739357 1.404841 4.209340 2.429467 3.701154 2.778816 0.000000 2.795493 2.769725 3.704605 2.422596 4.206489 1.401990 3.703881 2.432210 4.890178 5.611330 0.000000 6.355781 4.257651 2.451307 3.748928 2.803017 4.877523 4.199452 5.052354 1.396481 2.406228 6.136220 0.000000 6.035640 5.082441 2.830620 4.243131 2.433166 5.066733 3.706646 4.849932 2.411875 1.392921 6.437649 1.388485 0.000000 4.180851 2.409670 4.196424 2.784131 5.050990 2.418894 4.840574 3.698605 5.099309 6.424586 1.385557 6.460483 7.026733 0.000000 4.950429 1.352472 3.639849 2.334119 4.791656 2.725673 4.972079 4.125292 4.213637 6.054258 2.358640 5.609757 6.396829 1.376812 0.000000 2.571892 5.265294 3.428142 3.913177 2.166406 3.398332 1.087782 2.138319 4.585779 2.678041 4.568681 4.843137 4.066841 5.796421 6.027772 0.000000 6.210188 2.567042 2.178782 2.726205 3.421214 4.127015 4.603899 4.881680 1.088469 3.866627 5.058999 2.132197 3.381327 4.967047 3.859480 5.556758 0.000000 4.917099 5.825989 3.437122 4.625062 2.170882 4.853911 2.675870 4.061258 3.867013 1.088362 6.235374 3.383428 2.139202 7.189169 6.959081 2.462348 4.954551 0.000000 2.486818 3.857489 4.593586 3.418718 4.855096 2.171067 4.069150 2.683907 5.861811 6.239525 1.087840 7.044790 7.205451 2.133759 3.345272 4.745216 6.107358 6.722439 0.000000 7.426189 4.901796 3.430294 4.621172 3.889134 5.844430 5.285579 6.112652 2.154844 3.392133 7.040562 1.086128 2.149134 7.224519 6.239858 5.912793 2.443811 4.278554 7.994274 0.000000 6.932382 6.145755 3.916503 5.329009 3.415480 6.124308 4.580164 5.811966 3.397584 2.152842 7.504878 2.149768 1.085885 8.112528 7.469479 4.755076 4.273474 2.457919 8.245120 2.478046 0.000000 4.844122 3.385782 5.279519 3.867091 6.112160 3.409015 5.813105 4.585789 6.152865 7.494316 2.157044 7.524514 8.109950 1.083333 2.150619 6.717722 5.951657 8.234309 2.471643 8.260702 9.195768 0.000000 6.021976 2.061607 4.471347 3.285666 5.725220 3.809283 6.015760 5.208638 4.787578 6.916903 3.358050 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3.493544 3.972495 2.210763 3.465935 1.094630 2.144503 4.682430 2.748957 4.667221 4.939485 4.144414 5.885402 6.122508 0.000000 6.276056 2.488416 2.162187 2.708242 3.453340 4.144002 4.660261 4.887922 1.093586 3.929720 5.074367 2.185311 3.455925 4.928839 3.776293 5.622307 0.000000 5.021922 5.888528 3.464960 4.684440 2.182266 4.942352 2.720121 4.085557 3.932650 1.096233 6.350830 3.448371 2.172661 7.276447 7.029159 2.507868 5.025890 0.000000 2.529780 3.945751 4.693244 3.462741 4.951563 2.183153 4.139301 2.769453 5.958273 6.362562 1.093895 7.146642 7.320159 2.181916 3.440042 4.830819 6.125816 6.830706 0.000000 7.566352 4.916303 3.446740 4.682448 3.940543 5.945591 5.387292 6.175142 2.168082 3.438802 7.150392 1.095382 2.187479 7.281583 6.250408 6.017392 2.525795 4.348773 8.104554 0.000000 7.073465 6.193418 3.939021 5.401026 3.451190 6.235683 4.668316 5.868142 3.440961 2.167511 7.635345 2.188663 1.095606 8.199583 7.520758 4.844957 4.360944 2.504138 8.372724 2.514941 0.000000 4.946348 3.422014 5.353435 3.891540 6.202790 3.439355 5.907744 4.693003 6.199539 7.603993 2.178873 7.578516 8.196877 1.094122 2.188820 6.831160 5.908542 8.340567 2.540173 8.316155 9.292455 0.000000 6.143916 2.080561 4.525292 3.321269 5.800187 3.872677 6.113351 5.308238 4.801792 6.999567 3.430577 6.184118 7.161818 2.194422 1.096371 7.190787 4.140371 7.955659 4.358361 6.666165 8.212093 2.526792 0.000000 1.0322249 0.5287069 0.3496273 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5286 LenP2D= 18515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.25D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -653.766181070918 -653.805592580725 -0.039411509807 -653.900873627323 -0.095281046598 -653.651497611837 0.249376015486 -653.921569486264 -0.270071874427 -653.945951576650 -0.024382090386 -653.946503345874 -0.000551769224 -653.946563525069 -0.000060179195 -653.946568413913 -0.000004888844 -653.946569778140 -0.000001364227 -653.946704592432 -0.000134814292 -653.946704866224 -0.000000273792 -653.946704750102 0.000000116122 -653.946704920496 -0.000000170394 -653.946704921473 -0.000000000977 -653.946704921836 -0.000000000363 -653.946704921893 -0.000000000057 -653.946704921886 0.000000000007 -653.946704922 18 6.518168429657e+02 -3.317387084134e+03 1.115739147958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98503491. IVT= 104252 IEndB= 104252 NGot= 2818572288 MDV= 2722397446 LenX= 2722397446 LenY= 2722369449 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.46976956e-02 1.21873987e-01 3.21868321e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.032349629 0.036716210 0.000001331 -0.001891572 -0.024031741 0.000009453 0.027514881 -0.016183539 0.000002652 -0.012409366 0.001876420 0.000009464 0.007339178 -0.006237939 -0.000030595 -0.023980902 0.004030085 0.000019303 -0.033445577 0.028275902 0.000024966 0.063149921 -0.011439391 -0.000025585 0.005588508 -0.015367994 0.000016475 0.018183813 0.002309136 -0.000037369 -0.020488734 0.008677260 0.000014394 -0.008802858 -0.019527798 -0.000047092 0.010878547 0.020049371 0.000072916 -0.018061980 0.018368331 -0.000015548 0.024100772 -0.029968078 -0.000013609 0.002511484 0.004538801 0.000001265 -0.007316985 -0.001154795 0.000000466 -0.001048003 0.006031003 0.000001407 0.000314813 0.005998955 -0.000002559 0.003020515 -0.005409025 0.000003075 0.006520782 0.001531908 -0.000010355 -0.006656523 -0.001440685 0.000006464 -0.002671085 -0.007642397 -0.000000921 0.063149921 0.014960762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.963723245146 -653.963780282428 -0.000057037282 -653.963774423946 0.000005858482 -653.963799147311 -0.000024723365 -653.963800538787 -0.000001391476 -653.963800599100 -0.000000060313 -653.963800612881 -0.000000013781 -653.963800614233 -0.000000001352 -653.963800614363 -0.000000000131 -653.963800614363 0.000000000000 -653.963800614375 -0.000000000011 -653.963800614 11 6.507350705585e+02 -3.285508416616e+03 1.100492237949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98503491. IVT= 104252 IEndB= 104252 NGot= 2818572288 MDV= 2722397446 LenX= 2722397446 LenY= 2722369449 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= 13861 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 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 -24.282593 -14.008818 -9.998776 -9.960027 -9.948389 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0.574374 0.577766 0.588162 0.603735 0.621679 0.625807 0.645824 0.674853 0.682306 0.703051 0.721716 0.751025 0.783616 0.800135 0.825263 0.881057 0.890577 0.909176 0.925302 0.932982 0.952528 0.971451 0.988520 0.998774 1.015190 1.020107 1.027876 1.098685 1.107778 1.136828 1.157467 1.178155 1.226737 1.243138 1.250689 1.314739 1.352283 1.398157 1.466171 1.484217 1.926237 22.232286 22.441887 22.451944 22.537777 22.563371 22.572639 22.609748 22.657043 22.679379 22.715839 22.741935 22.753541 22.785300 31.536006 52.984216 37.167843 22.045721 15.955538 15.953244 15.955485 15.952487 15.954559 15.953821 15.955097 15.952684 15.952835 15.955574 15.954534 15.955684 15.954054 3.670099 1.807267 1.563061 1.666672 1.615344 1.665448 1.737709 1.734405 1.584995 1.597320 1.746515 1.519373 1.819461 1.186717 1.755686 1.677541 1.244908 1.558263 1.560856 1.740647 1.563691 1.317145 1.324806 1.700906 1.401715 1.732282 1.017171 2.343469 1.794385 1.541023 1.616449 1.134772 1.181187 1.309722 1.910672 1.406692 1.571054 1.459986 1.541371 1.521444 1.731675 2.668214 1.778331 1.273287 1.289064 1.386321 1.325119 1.092653 1.204455 1.359408 1.966826 1.322670 1.334734 1.657956 1.408816 1.182348 1.266354 1.127790 1.452382 1.257332 1.288776 1.157285 1.331980 1.756895 1.317256 1.870719 1.947042 1.390948 1.934301 1.358208 1.916259 2.160617 1.722746 1.861954 1.436636 1.737812 1.406471 1.625108 1.597350 1.539020 2.211654 1.858394 2.136665 2.561047 1.510695 1.466005 2.387549 2.266876 1.941523 1.513944 2.008661 1.556469 2.459435 2.571435 2.295415 1.614414 3.038320 2.808898 2.231060 2.241803 2.716942 2.959418 2.005234 2.522451 2.685401 2.581080 2.226239 2.069373 2.368507 2.464420 2.765924 2.785368 3.353979 2.819728 2.876216 2.989202 2.868389 2.846121 2.865066 2.802775 2.985818 2.971523 2.931443 2.735786 2.868607 2.681207 2.807138 3.019242 2.941323 2.919301 2.792590 2.821723 3.173024 3.146029 3.512101 6.420572 57.411740 57.406552 57.405418 57.403127 57.407132 57.402637 57.406162 57.405332 57.402976 57.393840 57.398816 57.388783 57.378033 80.069412 135.434806 6.507350705585D+02 PT687.500S Fri Sep 1 01:26:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F N C C C C C C C C C C C C C H H H H H H H H -0.164593 -0.010613 0.301107 -0.149309 0.539935 0.194093 -0.699438 0.143362 -0.398376 -0.439932 -0.303855 -0.240396 -0.244021 -0.178022 -0.388465 0.263248 0.286764 0.248958 0.270284 0.237976 0.237097 0.242352 0.251843 0.00000 -9.94179 -9.93494 -9.93424 -9.92699 -9.92619 -9.92560 -9.91657 -9.91574 -9.91324 -9.90888 -1.11058 -0.87894 -0.80345 -0.76674 -0.73698 -0.71461 -0.68030 -0.66843 -0.59855 -0.59551 -0.56673 -0.54197 -0.50801 -0.49367 -0.47430 -0.45616 -0.44724 -0.42088 -0.40951 -0.40626 -0.39666 -0.39131 -0.37557 -0.37100 -0.36717 -0.34971 -0.34005 -0.33327 -0.31332 -0.30607 -0.29129 -0.27676 -0.25948 -0.22287 -0.21456 -0.20728 -0.09226 -0.08111 -0.04456 -0.02000 0.01590 0.03871 0.07262 0.09942 0.10593 0.11923 0.12301 0.12846 0.13285 0.13869 0.13878 0.15911 0.17996 0.18756 0.19749 0.20311 0.21488 0.22389 0.23598 0.24437 0.25162 0.25442 0.27095 0.27133 0.28967 0.29958 0.30690 0.31241 0.31634 0.31793 0.32358 0.33612 0.34304 0.35558 0.36064 0.36655 0.36791 0.37220 0.38127 0.38393 0.38641 0.38820 0.41017 0.41535 0.41604 0.43121 0.43642 0.44394 0.45552 0.46697 0.48353 0.51272 0.51566 0.53232 0.56167 0.57437 0.57777 0.58816 0.60374 0.62168 0.62581 0.64582 0.67485 0.68231 0.70305 0.72172 0.75103 0.78362 0.80013 0.82526 0.88106 0.89058 0.90918 0.92530 0.93298 0.95253 0.97145 0.98852 0.99877 1.01519 1.02011 1.02788 1.09868 1.10778 1.13683 1.15747 1.17816 1.22674 1.24314 1.25069 1.31474 1.35228 1.39816 1.46617 1.48422 1.92624 22.23229 22.44189 22.45194 22.53778 22.56337 22.57264 22.60975 22.65704 22.67938 22.71584 22.74193 22.75354 22.78530 31.53601 52.98422 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 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13098 0.86133 1.02532 0.91721 1.30641 1.21494 1.39549 0.44409 0.39805 0.50664 1.15975 0.83030 0.88733 0.75128 1.02431 1.07077 0.82870 0.03453 0.15098 0.28346 1.17433 0.81375 0.75234 0.46724 0.90915 0.92076 0.78272 -0.08208 -0.22827 0.21464 1.17437 0.81372 0.75923 0.45307 0.92862 0.86961 0.77712 0.02389 0.16424 0.22313 1.17435 0.81383 0.75402 0.45938 0.92481 0.90876 0.77251 -0.12746 -0.37908 0.21126 1.17429 0.81388 0.75311 0.42856 0.93004 0.90459 0.79821 -0.11353 -0.16390 0.23480 1.17430 0.81400 0.74524 0.58784 0.91446 0.94272 0.78629 0.25128 0.17988 0.25680 1.17448 0.81378 0.77432 0.35301 0.88237 0.76585 0.84850 0.02929 -0.01088 0.19810 1.17438 0.81399 0.75497 0.55527 0.92524 0.95097 0.73614 0.05761 0.19473 0.22279 1.17437 0.81401 0.75192 0.55522 0.90956 0.94291 0.76350 0.06671 0.19729 0.25187 1.17439 0.81404 0.75649 0.53943 0.92225 0.95353 0.73134 0.07109 0.10647 0.22447 1.17441 0.81413 0.75420 0.53546 0.92829 0.92521 0.75128 0.03654 0.06925 0.24872 1.17442 0.81413 0.75582 0.53529 0.94311 0.91320 0.74512 0.14965 -0.03398 0.24168 1.17439 0.81415 0.75575 0.51713 0.94382 0.91416 0.75640 0.13670 -0.08440 0.24463 1.17443 0.81415 0.77050 0.50127 0.87211 0.96317 0.74284 0.13839 0.17401 0.22086 0.50879 0.22914 0.51047 0.19727 0.51587 0.23899 0.51207 0.21513 0.51556 0.25128 0.51569 0.25340 0.51299 0.25333 0.51625 0.23890 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 F N C C C C C C C C C C C C C H H H H H H H H -0.200453 -0.021408 0.275433 -0.186998 0.487633 0.239946 -0.652803 0.171177 -0.386097 -0.427369 -0.293517 -0.237503 -0.238445 -0.172733 -0.371733 0.262063 0.292262 0.245142 0.272800 0.233164 0.230916 0.233674 0.244850 0.00000 4.19987986e-02 -3.09930941e-02 -4.51460973e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1068 -0.0788 0.0000 0.1327 -67.0597 -84.4360 -90.3121 5.6201 -0.0008 -0.0002 13.5429 -3.8334 -9.7095 5.6201 -0.0008 -0.0002 -12.0211 -5.7888 -0.0162 14.9551 -15.0216 -0.0028 -6.3084 4.4071 -0.0055 0.0007 -2222.4666 -1229.5516 -97.3964 19.9042 0.0176 54.3299 0.0126 0.0366 0.0178 -571.7842 -504.9651 -237.0002 0.0000 0.0075 -7.2720 0 -653.9638006 4.581E-9 3.254E-4 10.0687882,-2.8500219,-7.2187663,4.1784266,-0.0005875,-0.0001486 C01 [X(C13H8F1N1)] 0.0419988 -0.0309931 -0.0000045 @ -0.000528330 0.001028742 -0.000000629 -0.000286160 -0.000114920 -0.000002042 -0.000658353 0.000545351 -0.000000179 0.000478510 0.000334299 0.000002230 -0.000049664 -0.000477643 0.000000758 0.000622771 -0.000042653 -0.000003400 0.000424945 0.000386916 0.000000873 0.000001050 -0.001857872 0.000000994 -0.000027899 -0.000003675 -0.000000379 -0.000244210 0.000205159 -0.000001308 0.000044575 0.000014122 0.000002340 0.000010285 0.000065450 -0.000002505 -0.000073392 -0.000143745 0.000002381 0.000057155 -0.000056911 0.000001330 -0.000007450 0.000400512 -0.000000288 -0.000064009 -0.000119787 -0.000000055 0.000129898 -0.000037563 0.000001274 0.000082034 -0.000127187 -0.000000257 0.000020592 -0.000056602 -0.000000646 -0.000014498 0.000086244 0.000000383 -0.000061747 -0.000053973 -0.000000295 0.000114730 -0.000032707 -0.000000990 0.000029166 0.000058442 0.000000410 189.14420319999994 AuxInfo=1/0/N:13,12,14,10,9,11,15,7,5,3,6,8,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23FN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s3;s4;s5;s1s6s7;s3;s5;s6;s9;s10s12;s11;s2s14;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000154781 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H8FN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.14420319999994 0 1 AuxInfo=1/0/N:13,12,14,10,9,11,15,7,5,3,6,8,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23FN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s3;s4;s5;s1s6s7;s3;s5;s6;s9;s10s12;s11;s2s14;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20302.inp" -scrdir="/scratch/" chk=000154781-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 14.0030740 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 1 2 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 (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| 0.001867 0.000326 0.003585 0.000845 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.275731e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.3173248956 166 392 166 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 189.14420319999994 AuxInfo=1/0/N:13,12,14,10,9,11,15,7,5,3,6,8,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23FN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s3;s4;s5;s1s6s7;s3;s5;s6;s9;s10s12;s11;s2s14;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.890520 0.000000 4.253905 2.445244 0.000000 3.740299 1.380388 1.462106 0.000000 3.731531 3.754890 1.441994 2.505378 0.000000 2.427652 2.463938 2.514694 1.443664 2.885263 0.000000 2.406399 4.258179 2.500734 2.877937 1.446769 2.480657 0.000000 1.411875 3.747736 2.842223 2.468355 2.435950 1.439549 1.373172 0.000000 5.678551 2.865189 1.424884 2.516933 2.475547 3.825392 3.798086 4.266740 0.000000 4.909644 4.919996 2.474857 3.808139 1.429257 4.314507 2.503298 3.745803 2.836426 0.000000 2.861179 2.851919 3.808775 2.469596 4.310841 1.425710 3.790038 2.523408 4.986398 5.740037 0.000000 6.486423 4.266713 2.454097 3.798098 2.845188 4.968706 4.291924 5.103868 1.401652 2.450723 6.238208 0.000000 6.163114 5.123853 2.843445 4.305425 2.458396 5.166684 3.784325 4.894336 2.452267 1.400979 6.556335 1.426494 0.000000 4.260219 2.449649 4.260679 2.798583 5.125186 2.434241 4.914676 3.778867 5.144594 6.518596 1.400405 6.511708 7.103977 0.000000 5.063934 1.352035 3.678745 2.346454 4.851736 2.776581 5.054552 4.213119 4.217218 6.124646 2.432645 5.618707 6.441653 1.426174 0.000000 2.636179 5.352782 3.493544 3.972494 2.210764 3.465935 1.094630 2.144503 4.682431 2.748958 4.667221 4.939484 4.144415 5.885401 6.122507 0.000000 6.276056 2.488417 2.162187 2.708242 3.453340 4.144002 4.660262 4.887922 1.093585 3.929720 5.074368 2.185311 3.455925 4.928840 3.776294 5.622307 0.000000 5.021921 5.888528 3.464959 4.684440 2.182265 4.942352 2.720120 4.085557 3.932650 1.096233 6.350830 3.448371 2.172662 7.276447 7.029159 2.507868 5.025890 0.000000 2.529780 3.945751 4.693244 3.462741 4.951563 2.183153 4.139301 2.769453 5.958274 6.362562 1.093894 7.146641 7.320160 2.181916 3.440042 4.830818 6.125817 6.830705 0.000000 7.566352 4.916303 3.446740 4.682447 3.940542 5.945592 5.387292 6.175142 2.168081 3.438802 7.150393 1.095382 2.187479 7.281583 6.250408 6.017392 2.525794 4.348773 8.104554 0.000000 7.073464 6.193418 3.939021 5.401026 3.451190 6.235684 4.668316 5.868142 3.440961 2.167511 7.635345 2.188663 1.095606 8.199583 7.520759 4.844957 4.360944 2.504138 8.372724 2.514941 0.000000 4.946347 3.422013 5.353435 3.891540 6.202790 3.439354 5.907744 4.693003 6.199540 7.603993 2.178873 7.578515 8.196878 1.094122 2.188820 6.831159 5.908543 8.340566 2.540173 8.316155 9.292455 0.000000 6.143916 2.080561 4.525292 3.321269 5.800187 3.872677 6.113351 5.308237 4.801792 6.999567 3.430577 6.184118 7.161818 2.194422 1.096371 7.190786 4.140371 7.955659 4.358360 6.666165 8.212094 2.526792 0.000000 C13H8FN 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 0 189.14420319999994 AuxInfo=1/0/N:13,12,14,10,9,11,15,7,5,3,6,8,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:23FN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s3;s4;s5;s1s6s7;s3;s5;s6;s9;s10s12;s11;s2s14;s7;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0322251 0.5287069 0.3496273 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= 5671 NPrTT= 29742 LenC2= 5286 LenP2D= 18515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.25D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -653.805485815523 -653.836754339032 -0.031268523509 -653.924214009865 -0.087459670833 -653.945173957636 -0.020959947771 -653.961988453281 -0.016814495645 -653.963622207570 -0.001633754289 -653.963709832549 -0.000087624979 -653.963732013689 -0.000022181140 -653.963735197476 -0.000003183787 -653.963778771402 -0.000043573927 -653.963778897571 -0.000000126168 -653.963778977896 -0.000000080325 -653.963779037119 -0.000000059223 -653.963779051339 -0.000000014220 -653.963779051678 -0.000000000339 -653.963779051704 -0.000000000026 -653.963779051701 0.000000000003 -653.963779052 17 6.507351242169e+02 -3.285508421086e+03 1.100492192921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503763. IVT= 104524 IEndB= 104524 NGot= 2818572288 MDV= 2722397174 LenX= 2722397174 LenY= 2722369177 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406217. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.15D-15 1.39D-09 XBig12= 7.86D+02 1.78D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.15D-15 1.39D-09 XBig12= 1.26D+02 2.54D+00. 69 vectors produced by pass 2 Test12= 8.15D-15 1.39D-09 XBig12= 1.15D+00 1.01D-01. 69 vectors produced by pass 3 Test12= 8.15D-15 1.39D-09 XBig12= 5.03D-04 2.89D-03. 60 vectors produced by pass 4 Test12= 8.15D-15 1.39D-09 XBig12= 1.37D-07 4.07D-05. 14 vectors produced by pass 5 Test12= 8.15D-15 1.39D-09 XBig12= 1.92D-11 6.39D-07. 2 vectors produced by pass 6 Test12= 8.15D-15 1.39D-09 XBig12= 3.92D-15 8.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.592 8.926 160.313 -0.005 -0.003 55.016 518.486 12.404 369.532 -0.011 -0.009 82.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT909S Fri Sep 1 01:28:16 2017 -24.28260 -14.00882 -9.99878 -9.96003 -9.94839 -9.94179 -9.93494 -9.93424 -9.92699 -9.92619 -9.92560 -9.91657 -9.91574 -9.91324 -9.90888 -1.11058 -0.87894 -0.80345 -0.76673 -0.73697 -0.71461 -0.68030 -0.66843 -0.59855 -0.59550 -0.56673 -0.54197 -0.50801 -0.49366 -0.47430 -0.45616 -0.44724 -0.42088 -0.40951 -0.40626 -0.39666 -0.39131 -0.37557 -0.37100 -0.36717 -0.34972 -0.34005 -0.33327 -0.31332 -0.30607 -0.29130 -0.27677 -0.25948 -0.22286 -0.21456 -0.20728 -0.09226 -0.08111 -0.04456 -0.02000 0.01590 0.03871 0.07262 0.09942 0.10592 0.11923 0.12301 0.12846 0.13284 0.13869 0.13877 0.15911 0.17995 0.18756 0.19748 0.20311 0.21488 0.22388 0.23597 0.24432 0.25161 0.25440 0.27092 0.27132 0.28965 0.29957 0.30691 0.31241 0.31634 0.31792 0.32358 0.33612 0.34304 0.35558 0.36064 0.36656 0.36791 0.37220 0.38126 0.38392 0.38641 0.38820 0.41017 0.41536 0.41603 0.43120 0.43643 0.44394 0.45552 0.46698 0.48353 0.51271 0.51566 0.53233 0.56167 0.57438 0.57777 0.58817 0.60375 0.62168 0.62581 0.64583 0.67485 0.68231 0.70306 0.72172 0.75103 0.78363 0.80015 0.82526 0.88105 0.89058 0.90917 0.92530 0.93297 0.95250 0.97144 0.98852 0.99874 1.01518 1.02011 1.02787 1.09865 1.10777 1.13680 1.15747 1.17814 1.22674 1.24313 1.25068 1.31473 1.35228 1.39816 1.46618 1.48421 1.92624 22.23229 22.44189 22.45194 22.53778 22.56337 22.57264 22.60975 22.65704 22.67938 22.71584 22.74193 22.75354 22.78530 31.53601 52.98421 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 F N C C C C C C C C C C C C C H H H H H H H H -0.200457 -0.021349 0.275386 -0.187127 0.487737 0.240134 -0.652818 0.171135 -0.386125 -0.427380 -0.293580 -0.237491 -0.238441 -0.172700 -0.371805 0.262067 0.292265 0.245144 0.272808 0.233160 0.230915 0.233670 0.244855 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 F N C C C C C C C C C C C C C -0.200457 -0.021349 0.275386 -0.187127 0.487737 0.240134 -0.390751 0.171135 -0.093860 -0.182237 -0.020771 -0.004331 -0.007526 0.060970 -0.126950 0.00000 4.27988768e-02 -2.98626053e-02 -3.97681234e-06 2.39591543e+02 8.92559685e+00 1.60312991e+02 -4.69908008e-03 -3.18785995e-03 5.50161499e+01 -11.8740 -2.1569 -0.0002 0.0009 0.0010 8.3850 99.2197 108.8743 152.5565 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 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 99.2150 108.8742 152.5518 223.2558 245.3030 268.8977 310.3923 401.6540 414.3388 419.5953 434.1903 495.1395 520.1955 564.6978 575.1777 609.4387 631.7794 631.9384 701.4732 743.1163 771.3007 797.7908 811.8334 837.9102 865.8147 869.9706 915.0325 945.4237 977.4009 991.5737 996.2168 1006.7743 1009.7341 1030.6237 1053.2035 1094.5908 1142.4919 1170.7497 1179.9075 1216.4483 1254.7049 1280.2027 1304.7050 1344.1498 1380.9080 1393.4061 1414.1972 1434.4241 1448.5685 1492.8104 1504.3128 1557.6181 1587.0768 1620.2188 1635.5423 3125.4044 3127.9090 3139.2679 3155.3330 3157.1473 3161.2320 3172.9190 3176.2304 4.6276 5.0500 5.6792 5.1018 4.3989 9.8902 4.8338 6.7363 8.9192 4.2357 3.3792 7.7879 3.0253 3.3678 5.8495 7.7853 4.0282 6.9587 5.9941 2.8823 1.3553 5.9461 1.4123 3.1412 4.9852 1.3744 1.8500 1.4253 1.3831 1.3631 7.2979 1.3413 6.1339 2.1996 2.2729 2.3220 1.3224 1.0936 1.3315 1.5496 2.8240 1.9704 3.8901 3.1500 1.9076 4.2341 3.7121 2.4059 3.7316 4.0921 3.9677 7.1023 6.1413 6.7135 8.2852 1.0864 1.0895 1.0906 1.0901 1.0958 1.0926 1.0978 1.0998 0.0268 0.0353 0.0779 0.1498 0.1560 0.4213 0.2744 0.6403 0.9022 0.4394 0.3753 1.1249 0.4823 0.6327 1.1402 1.7037 0.9473 1.6373 1.7378 0.9378 0.4750 2.2298 0.5484 1.2994 2.2018 0.6129 0.9126 0.7506 0.7785 0.7896 4.2673 0.8010 3.6847 1.3766 1.4855 1.6392 1.0170 0.8831 1.0922 1.3510 2.6193 1.9026 3.9015 3.3532 2.1432 4.8436 4.3742 2.9167 4.6134 5.3728 5.2901 10.1524 9.1139 10.3836 13.0580 6.2523 6.2804 6.3326 6.3947 6.4352 6.4333 6.5115 6.5371 3.7751 0.9024 0.0030 4.2724 2.5486 1.6093 1.2492 1.0975 5.3546 0.0277 4.0474 0.7785 6.8471 0.5462 2.7687 1.5243 1.0093 11.4347 0.1681 39.6624 53.0634 2.9631 31.0240 15.7995 3.4564 29.6014 14.8602 0.0026 5.2001 0.5515 50.1436 0.5761 4.2686 3.2558 17.7260 1.0758 9.1378 3.9421 5.0454 7.9896 27.7690 8.8564 16.0222 0.1980 33.9168 13.4224 34.4278 9.9609 0.0310 22.9740 15.5685 10.9186 25.4052 0.0303 41.5012 1.4896 16.8638 15.9043 10.4202 22.8645 4.0046 18.3388 17.3808 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 0.20 0.00 0.00 -0.21 0.00 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 -0.21 0.00 0.00 -0.26 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.34 0.00 0.00 -0.36 0.00 0.00 -0.30 0.00 0.00 0.05 0.00 0.00 -0.38 0.00 0.00 -0.45 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 0.16 0.00 0.00 -0.17 0.00 0.00 0.15 0.00 0.00 0.27 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 0.28 0.00 0.00 -0.30 0.00 0.00 0.28 0.00 0.00 0.50 0.00 0.00 0.13 0.00 0.00 0.17 0.00 0.00 -0.24 0.00 0.00 0.27 0.00 0.00 0.16 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 -0.20 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.12 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