Gaussian 09 GINC-KIMIK2021 CBGUSER 000013039 EM64L-G09RevD.01 21-Apr-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 147.08610319999997 0 1 AuxInfo=1/0/N:9,10,7,6,8,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18FO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s1s6;s7;s8s9;s2s3s4;s6;s7;s3;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21316.inp" -scrdir="/scratch/" chk=000013039.chk nprocshared=4 mem=7GB #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 000013039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 8 11 5 11 14 11 17 18 6 7 8 12 9 13 10 10 15 16 1.3396 1.2283 1.3952 1.4049 1.0171 1.3884 1.0146 1.0144 1.3949 1.3949 1.3948 1.0809 1.3948 1.0871 1.3949 1.3949 1.0862 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 11 17 3 3 6 5 5 8 5 5 9 1 1 6 7 7 10 8 8 9 2 2 3 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 11 14 14 17 18 18 6 7 7 8 12 12 9 13 13 6 10 10 10 15 15 9 16 16 3 4 4 128.4284 115.7141 115.8575 121.1102 121.7542 117.1357 120.0022 119.998 119.9999 120.0 124.26 115.74 120.0001 120.7919 119.2079 120.0023 119.9976 120.0001 120.0 120.0123 119.9877 119.9999 119.9767 120.0234 126.7866 121.5541 111.6593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 5 5 14 14 17 17 18 18 3 3 7 7 3 3 6 6 5 5 12 12 5 5 13 13 1 1 6 6 7 7 15 15 3 3 3 3 3 3 3 3 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 5 5 5 5 11 11 11 11 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 6 7 6 7 2 4 2 4 2 3 2 3 8 12 8 12 9 13 9 13 1 10 1 10 10 15 10 15 9 16 9 16 8 16 8 16 0.016 -179.984 -179.9996 0.0004 -0.012 179.9871 -179.9963 0.0028 0.0027 -179.9964 -179.9988 0.0021 -180.0 -0.0047 0.0 179.9953 179.9953 -0.0001 -0.0047 179.9999 -180.0 -0.0047 0.0044 179.9996 0.0142 179.9953 -179.9904 -0.0093 -179.9905 -0.0061 0.0142 179.9987 -0.019 179.9966 180.0 0.0156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3039 LenP2D= 10968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.78D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01627 0.01690 0.01733 0.01755 0.01846 0.01846 0.02032 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.13747 0.15979 0.16000 0.16000 0.16002 0.16015 0.16051 0.20323 0.21812 0.23083 0.23860 0.24689 0.24793 0.25134 0.35078 0.35184 0.35229 0.35514 0.38345 0.38783 0.42564 0.43090 0.44829 0.45084 0.45247 0.45673 0.46238 0.46525 0.47068 0.47550 0.52171 0.56032 0.89571 RFO step: Lambda=-9.69606741D-07. 1 2 0.00053024 0.00000013 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.66469 2.39074 2.68208 2.66029 1.93053 2.63716 1.92191 1.92309 2.68354 2.69235 2.65032 2.06231 2.66208 2.07344 2.65509 2.67156 2.06929 2.06519 2.22783 2.00495 2.05040 2.02931 2.17761 2.07627 2.14509 2.04783 2.09026 2.05123 2.10860 2.12336 2.10055 2.09297 2.08966 2.04978 2.06135 2.17205 2.11062 2.08591 2.08666 2.04166 2.10542 2.13611 2.17296 2.12629 1.98393 0.00010 -3.14151 -3.14155 0.00003 0.00000 3.14152 -3.14154 -0.00002 -0.00004 -3.14156 3.14156 0.00004 3.14158 -0.00002 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -0.00001 -3.14159 3.14158 0.00000 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 3.14159 0.00000 0.00035 -0.00008 -0.00021 -0.00033 0.00002 -0.00002 -0.00007 0.00004 -0.00008 -0.00031 -0.00010 -0.00003 0.00001 -0.00002 -0.00011 -0.00003 -0.00007 -0.00001 -0.00007 0.00003 0.00003 0.00008 -0.00005 -0.00004 -0.00025 0.00016 0.00008 -0.00006 0.00011 -0.00005 0.00003 -0.00001 -0.00002 0.00006 -0.00008 0.00002 -0.00010 0.00006 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00020 -0.00013 -0.00015 -0.00011 -0.00002 0.00007 -0.00005 0.00001 -0.00010 -0.00012 0.00003 -0.00002 0.00001 -0.00005 -0.00002 -0.00003 -0.00005 -0.00002 -0.00028 0.00023 0.00004 0.00028 -0.00012 -0.00017 -0.00042 0.00039 0.00003 0.00012 0.00021 -0.00032 -0.00001 0.00004 -0.00002 0.00017 0.00007 -0.00024 -0.00009 0.00006 0.00002 0.00019 -0.00006 -0.00013 -0.00017 0.00016 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00112 0.00009 -0.00023 -0.00071 0.00006 -0.00019 -0.00011 0.00009 -0.00005 -0.00063 -0.00031 -0.00013 0.00001 -0.00003 -0.00030 -0.00002 -0.00017 -0.00003 0.00027 -0.00023 -0.00004 0.00023 -0.00019 -0.00004 -0.00040 0.00017 0.00023 -0.00051 0.00047 0.00004 0.00024 -0.00016 -0.00008 0.00006 -0.00053 0.00047 -0.00037 0.00022 0.00015 -0.00006 -0.00002 0.00008 0.00042 -0.00037 -0.00004 -0.00004 -0.00004 0.00000 0.00001 -0.00011 0.00016 -0.00015 0.00012 0.00012 -0.00015 0.00015 -0.00012 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00092 -0.00004 -0.00038 -0.00082 0.00004 -0.00011 -0.00016 0.00009 -0.00014 -0.00074 -0.00028 -0.00014 0.00002 -0.00007 -0.00031 -0.00005 -0.00022 -0.00004 -0.00001 0.00001 0.00000 0.00051 -0.00031 -0.00020 -0.00082 0.00055 0.00026 -0.00039 0.00068 -0.00029 0.00022 -0.00012 -0.00010 0.00023 -0.00047 0.00023 -0.00045 0.00028 0.00017 0.00012 -0.00007 -0.00005 0.00024 -0.00022 -0.00003 -0.00004 -0.00004 0.00000 0.00001 -0.00011 0.00015 -0.00015 0.00011 0.00011 -0.00014 0.00014 -0.00011 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 2.66561 2.39071 2.68170 2.65946 1.93057 2.63705 1.92175 1.92318 2.68340 2.69160 2.65004 2.06217 2.66210 2.07337 2.65477 2.67150 2.06907 2.06515 2.22782 2.00496 2.05041 2.02982 2.17730 2.07607 2.14427 2.04839 2.09053 2.05084 2.10928 2.12307 2.10078 2.09285 2.08956 2.05001 2.06089 2.17228 2.11017 2.08619 2.08682 2.04178 2.10534 2.13607 2.17321 2.12607 1.98390 0.00005 -3.14154 -3.14156 0.00003 -0.00011 -3.14151 3.14150 0.00010 0.00007 3.14148 -3.14148 -0.00008 3.14159 -0.00001 0.00000 3.14158 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000354 0.000085 0.001697 0.000530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.347276e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 8 11 5 11 14 11 17 18 6 7 8 12 9 13 10 10 15 16 1.4101 1.2651 1.4193 1.4078 1.0216 1.3955 1.017 1.0177 1.4201 1.4247 1.4025 1.0913 1.4087 1.0972 1.405 1.4137 1.095 1.0929 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 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 5 5 11 11 11 17 3 3 6 5 5 8 5 5 9 1 1 6 7 7 10 8 8 9 2 2 3 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 11 14 14 17 18 18 6 7 7 8 12 12 9 13 13 6 10 10 10 15 15 9 16 16 3 4 4 127.6451 114.8754 117.4795 116.2709 124.7676 118.9615 122.9045 117.3321 119.7633 117.5266 120.8137 121.6597 120.3529 119.9181 119.729 117.4439 118.1069 124.4492 120.9297 119.5137 119.5566 116.9782 120.6315 122.3903 124.5017 121.8276 113.6708 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 11 11 14 14 5 5 14 14 17 17 18 18 3 3 7 7 3 3 6 6 5 5 12 12 5 5 13 13 1 1 6 6 7 7 15 3 3 3 3 3 3 3 3 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 5 5 5 5 11 11 11 11 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 6 7 6 7 2 4 2 4 2 3 2 3 8 12 8 12 9 13 9 13 1 10 1 10 10 15 10 15 9 16 9 16 8 16 8 0.0056 -179.9951 -179.9977 0.0016 -0.0001 -180.0043 180.0033 -0.0009 -0.0023 180.0018 -180.002 0.0021 179.9995 -0.0011 0.0002 179.9996 -179.9991 0.0008 0.0002 -179.9998 179.9998 -0.0002 0.0004 -179.9996 -0.0005 180.0 179.9995 0.0 -180.0001 0.0 -0.0001 -180.0 0.0005 180.0004 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 147.08610319999997 AuxInfo=1/0/N:9,10,7,6,8,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18FO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s1s6;s7;s8s9;s2s3s4;s6;s7;s3;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.717729 0.000000 4.784430 2.355702 0.000000 6.574933 2.285004 2.311069 0.000000 3.638239 3.009604 1.395190 3.665164 0.000000 2.368222 2.863942 2.416289 4.325109 1.394870 0.000000 4.129289 4.388468 2.416251 4.699834 1.394885 2.415997 0.000000 1.339590 4.188878 3.690714 5.712582 2.415908 1.394781 2.789700 0.000000 3.638280 5.348197 3.690693 6.001291 2.415923 2.789710 1.394781 2.415997 0.000000 2.368257 5.267592 4.184850 6.425613 2.789661 2.415923 2.415908 1.394885 1.394870 0.000000 5.187724 1.228344 1.404885 1.388360 2.521265 2.967800 3.758383 4.361958 4.933995 5.176411 0.000000 2.540878 2.185626 2.719277 4.102674 2.193489 1.080861 3.421958 2.103118 3.868419 3.364728 2.720492 0.000000 5.216272 4.925543 2.663111 4.725869 2.163307 3.406401 1.087064 3.876690 2.146367 3.395648 4.067110 4.338887 0.000000 5.651030 3.206776 1.017068 2.390499 2.052399 3.306607 2.550609 4.466259 3.939474 4.715997 2.062639 3.722873 2.356348 0.000000 4.518390 6.384124 4.567548 6.853215 3.400309 3.875873 2.154225 3.400210 1.086163 2.154044 5.882566 4.954396 2.468544 4.638583 0.000000 2.616428 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1.408710 2.403093 0.000000 2.414369 5.353900 4.273012 6.552266 2.855345 2.484024 2.455672 1.405012 1.413726 0.000000 5.332520 1.265128 1.407763 1.395525 2.537096 3.051536 3.777586 4.447191 4.986062 5.287301 0.000000 2.644914 2.184490 2.761853 4.161641 2.189822 1.091328 3.455874 2.182816 3.932853 3.468589 2.776057 0.000000 5.282811 4.911825 2.641878 4.737428 2.189316 3.454657 1.097217 3.872721 2.172862 3.445118 4.047850 4.365188 0.000000 5.737965 3.245973 1.021592 2.467601 2.068301 3.370056 2.526016 4.481645 3.931699 4.760466 2.086305 3.763352 2.288767 0.000000 4.581746 6.421680 4.597019 6.915297 3.446958 3.936578 2.168727 3.402223 1.095022 2.173697 5.925457 5.027864 2.492261 4.613767 0.000000 2.643629 6.353473 5.365803 7.638660 3.947810 3.462371 3.458025 2.175563 2.201864 1.092853 6.358750 4.354627 4.363302 5.837723 2.539479 0.000000 7.255521 2.518138 3.264666 1.017032 4.563148 5.074744 5.692013 6.476953 6.979518 7.345341 2.058700 4.619972 5.739081 3.480600 7.860652 8.417409 0.000000 7.337069 3.261446 2.581156 1.017655 3.998373 4.957916 4.775289 6.284790 6.166789 6.845048 2.145414 4.882521 4.528132 2.273914 6.886957 7.937526 1.752799 0.000000 2.1898669 0.6528923 0.5029435 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3033 LenP2D= 10903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.66D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -554.624770545979 -554.549702898542 0.075067647438 -554.791130405685 -0.241427507144 -554.817227927519 -0.026097521833 -554.861423736356 -0.044195808837 -554.866930961004 -0.005507224648 -554.867393833201 -0.000462872197 -554.867417253352 -0.000023420151 -554.867421999541 -0.000004746189 -554.867457281676 -0.000035282135 -554.867457243947 0.000000037729 -554.867457425596 -0.000000181649 -554.867457459465 -0.000000033869 -554.867457469112 -0.000000009647 -554.867457469631 -0.000000000518 -554.867457469650 -0.000000000019 -554.867457469648 0.000000000002 -554.867457470 17 5.529269670328e+02 -2.454183600273e+03 7.693124567127e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31079880. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09425229e+00 -2.20749490e+00 4.89697465e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.017762562 0.044114071 -0.000000042 -0.011654082 0.047762609 0.000003239 0.011486611 -0.008548018 0.000001397 0.009242965 -0.013220986 -0.000000858 0.008406384 0.011716375 -0.000005172 -0.011842558 0.027868038 0.000007268 -0.001635614 -0.017780150 0.000013072 0.019605282 -0.051521239 -0.000012751 0.000187884 -0.002935829 -0.000032591 -0.022955786 0.004156879 0.000028156 0.011924343 -0.033504412 -0.000001168 0.011518904 0.001867130 -0.000002464 0.003978485 -0.005795801 0.000000932 -0.000702169 -0.004004521 -0.000000998 -0.003524680 -0.004213083 0.000005805 -0.006330436 0.001923524 -0.000002800 -0.002970236 0.005588778 -0.000001204 0.003027265 -0.003473363 0.000000179 0.051521239 0.014770657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.877952620030 -554.878061951322 -0.000109331292 -554.878052763675 0.000009187647 -554.878065351937 -0.000012588262 -554.878123232335 -0.000057880398 -554.878122585894 0.000000646440 -554.878123440406 -0.000000854512 -554.878123430269 0.000000010137 -554.878123447471 -0.000000017202 -554.878123447867 -0.000000000396 -554.878123447897 -0.000000000030 -554.878123447908 -0.000000000011 -554.878123448 12 5.522759052537e+02 -2.437008980479e+03 7.611765913331e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078472. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -24.264325 -18.739153 -14.051768 -14.031640 -10.044333 -9.986556 -9.969569 -9.921030 -9.916821 -9.911757 -9.907167 -1.092608 -0.970207 -0.877142 -0.835652 -0.781174 -0.689624 -0.685288 -0.603165 -0.568078 -0.546337 -0.518624 -0.504302 -0.473644 -0.446948 -0.425997 -0.422506 -0.402376 -0.391157 -0.381465 -0.361090 -0.347862 -0.336612 -0.330919 -0.304640 -0.277363 -0.237969 -0.225633 -0.222236 -0.200970 -0.046861 -0.040315 0.008907 0.018916 0.055732 0.066290 0.095305 0.099743 0.114405 0.129870 0.140938 0.156826 0.172162 0.191142 0.207212 0.225186 0.248973 0.254879 0.270742 0.284303 0.287793 0.300599 0.308314 0.327323 0.330367 0.347450 0.349578 0.363531 0.375771 0.387704 0.390852 0.405393 0.409943 0.411300 0.435749 0.450467 0.467520 0.489917 0.500723 0.511904 0.539316 0.553801 0.559465 0.597681 0.616081 0.624048 0.653716 0.692159 0.771033 0.779428 0.785005 0.808077 0.857150 0.880891 0.897969 0.899138 0.910607 0.946414 0.965168 0.971643 1.006730 1.047654 1.058288 1.106841 1.125945 1.164172 1.222909 1.295189 1.327209 1.405657 1.463008 1.680260 1.939152 22.250344 22.373794 22.512652 22.553222 22.624635 22.667584 22.758127 31.429474 31.488182 41.538954 52.999747 37.167953 29.117743 22.045092 22.046431 15.960992 15.957404 15.957637 15.956268 15.955059 15.954793 15.953264 3.669538 2.350193 2.163632 2.007054 1.636808 1.699760 1.789031 1.708849 1.619246 1.670113 1.520662 1.786140 1.505511 1.530268 1.791305 1.872363 1.325058 1.298259 2.083458 2.359937 1.575431 1.762573 1.613740 2.675322 1.548488 1.993412 1.539272 2.396571 1.573324 1.630123 1.626934 2.239216 1.335936 2.430914 1.411771 1.532281 1.858099 1.401054 1.527643 1.470511 1.877488 1.603578 1.993269 1.249047 1.375156 1.365297 1.221246 1.525498 1.249811 1.638448 1.270509 1.476969 1.370891 1.909068 1.391708 1.878780 2.031187 1.641109 1.547264 2.115185 2.293492 1.581276 2.463572 2.465528 2.290994 1.471680 3.431463 1.926574 2.322522 1.995112 1.967001 2.127583 2.527571 2.138466 2.978242 2.107008 2.938232 2.675781 2.501956 2.775865 2.941994 2.800327 2.879649 2.880215 3.378697 3.187179 2.939123 2.953789 3.015847 3.078641 2.801327 2.839331 2.872196 2.747657 2.867893 2.620738 3.464899 2.817815 3.276942 3.521471 4.996734 6.420046 57.408634 57.395123 57.404718 57.406431 57.393818 57.398340 57.382519 80.073002 80.073293 105.847040 135.434910 5.522759052537D+02 PT380.300S 2017-04-21T04:10:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O N N C C C C C C C H H H H H H H -0.170668 -0.252179 -0.484158 -0.666996 0.548266 -0.515352 -0.473006 0.329771 -0.154448 -0.411913 0.273476 0.330098 0.224813 0.290323 0.234404 0.253069 0.346684 0.297816 0.00000 -9.98656 -9.96957 -9.92103 -9.91682 -9.91176 -9.90717 -1.09261 -0.97021 -0.87714 -0.83565 -0.78117 -0.68962 -0.68529 -0.60317 -0.56808 -0.54634 -0.51862 -0.50430 -0.47364 -0.44695 -0.42600 -0.42251 -0.40238 -0.39116 -0.38147 -0.36109 -0.34786 -0.33661 -0.33092 -0.30464 -0.27736 -0.23797 -0.22563 -0.22224 -0.20097 -0.04686 -0.04031 0.00891 0.01892 0.05573 0.06629 0.09531 0.09974 0.11440 0.12987 0.14094 0.15683 0.17216 0.19114 0.20721 0.22519 0.24897 0.25488 0.27074 0.28430 0.28779 0.30060 0.30831 0.32732 0.33037 0.34745 0.34958 0.36353 0.37577 0.38770 0.39085 0.40539 0.40994 0.41130 0.43575 0.45047 0.46752 0.48992 0.50072 0.51190 0.53932 0.55380 0.55947 0.59768 0.61608 0.62405 0.65372 0.69216 0.77103 0.77943 0.78501 0.80808 0.85715 0.88089 0.89797 0.89914 0.91061 0.94641 0.96517 0.97164 1.00673 1.04765 1.05829 1.10684 1.12595 1.16417 1.22291 1.29519 1.32721 1.40566 1.46301 1.68026 1.93915 22.25034 22.37379 22.51265 22.55322 22.62464 22.66758 22.75813 31.42947 31.48818 41.53895 52.99975 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 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 -24.26432 -18.73915 -14.05177 -14.03164 -10.04433 -9.98656 -9.96957 -9.92103 -9.91682 -9.91176 -9.90717 -1.09261 -0.97021 -0.87714 -0.83565 -0.78117 -0.68962 -0.68529 -0.60317 -0.56808 -0.54634 -0.51862 -0.50430 -0.47364 -0.44695 -0.42600 -0.42251 -0.40238 -0.39116 -0.38147 -0.36109 -0.34786 -0.33661 -0.33092 -0.30464 -0.27736 -0.23797 -0.22563 -0.22224 -0.20097 -0.04686 -0.04031 0.00891 0.01892 0.05573 0.06629 0.09531 0.09974 0.11440 0.12987 0.14094 0.15683 0.17216 0.19114 0.20721 0.22519 0.24897 0.25488 0.27074 0.28430 0.28779 0.30060 0.30831 0.32732 0.33037 0.34745 0.34958 0.36353 0.37577 0.38770 0.39085 0.40539 0.40994 0.41130 0.43575 0.45047 0.46752 0.48992 0.50072 0.51190 0.53932 0.55380 0.55947 0.59768 0.61608 0.62405 0.65372 0.69216 0.77103 0.77943 0.78501 0.80808 0.85715 0.88089 0.89797 0.89914 0.91061 0.94641 0.96517 0.97164 1.00673 1.04765 1.05829 1.10684 1.12595 1.16417 1.22291 1.29519 1.32721 1.40566 1.46301 1.68026 1.93915 22.25034 22.37379 22.51265 22.55322 22.62464 22.66758 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13099 0.86133 1.02561 0.91739 1.37326 1.14895 1.39419 0.47583 0.37157 0.50965 1.13251 0.85922 0.97190 0.85437 1.29614 1.01727 1.07341 0.45191 0.22106 0.40649 1.15908 0.83121 0.81898 0.73688 0.96194 0.97284 1.19878 0.14792 0.15396 0.49727 1.15908 0.83137 0.81965 0.72854 0.95598 0.97964 1.21621 0.20711 0.19783 0.56473 1.17441 0.81413 0.76853 0.29493 0.81101 0.95192 0.80105 -0.10510 -0.23609 0.19937 1.17427 0.81411 0.74620 0.57121 0.91531 0.94024 0.79909 0.09855 0.18750 0.24180 1.17432 0.81417 0.74449 0.55004 0.91460 0.90782 0.81281 0.14291 0.13446 0.27217 1.17455 0.81392 0.78234 0.32779 0.92953 0.72201 0.82755 -0.10519 -0.03309 0.20073 1.17442 0.81417 0.75741 0.50608 0.92012 0.92964 0.75338 -0.01239 0.06845 0.24114 1.17432 0.81419 0.74816 0.54570 0.94049 0.89731 0.80074 0.16599 0.06004 0.25910 1.17451 0.81447 0.79468 0.12421 0.84532 0.86162 0.77839 0.11338 0.06684 0.15196 0.49704 0.16943 0.51528 0.26807 0.49920 0.20720 0.51527 0.25467 0.50955 0.23407 0.48619 0.16400 0.49367 0.20011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O N N C C C C C C C H H H H H H H -0.208761 -0.284279 -0.478880 -0.660153 0.525845 -0.488264 -0.467785 0.359852 -0.152412 -0.406040 0.274630 0.333532 0.216654 0.293598 0.230058 0.256378 0.349810 0.306218 0.00000 1.18887024e+00 -2.38599022e+00 -3.70612192e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0218 -6.0646 -0.0001 6.7757 -45.8104 -62.1873 -67.5194 -5.4785 -0.0003 -0.0003 12.6953 -3.6816 -9.0137 -5.4785 -0.0003 -0.0003 63.0632 -22.7910 -0.0027 6.6251 -39.2209 0.0012 -3.5046 8.3027 -0.0012 0.0002 -1375.0504 -562.5246 -68.4136 -25.7932 0.0052 -9.4108 -0.0005 -0.0012 0.0013 -406.7268 -360.1461 -116.6472 0.0004 -0.0034 -3.3989 0 -554.8781234 7.365E-9 1.431E-4 9.4386486,-2.7371882,-6.7014604,-4.0731471,-0.0002375,-0.0001874 C01 [X(C7H7F1N2O1)] 1.1888702 -2.3859902 -0.0000371 @ -0.000195506 0.000298397 -0.000000031 0.000025400 -0.000078950 -0.000004093 0.000073393 0.000354514 -0.000001029 0.000003449 0.000188788 -0.000002524 -0.000162235 -0.000426599 -0.000001269 0.000179224 -0.000022876 0.000000333 0.000179232 0.000337113 -0.000000523 0.000248216 -0.000405849 0.000000338 -0.000125207 -0.000137462 0.000000899 0.000112615 0.000102830 -0.000000531 -0.000296869 -0.000157327 0.000009699 -0.000081110 0.000020366 -0.000000017 -0.000005755 0.000015623 -0.000000143 0.000008235 -0.000017240 -0.000000361 0.000036381 0.000056527 -0.000000070 0.000006489 -0.000007281 -0.000000059 -0.000010738 -0.000082835 -0.000000274 0.000004785 -0.000037741 -0.000000346 147.08610319999997 AuxInfo=1/0/N:9,10,7,6,8,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18FO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s1s6;s7;s8s9;s2s3s4;s6;s7;s3;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000013039 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.08610319999997 0 1 AuxInfo=1/0/N:9,10,7,6,8,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18FO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s1s6;s7;s8s9;s2s3s4;s6;s7;s3;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17962.inp" -scrdir="/scratch/" chk=000013039-Freq.chk nprocshared=4 mem=3GB #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 000013039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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| 0.000459 0.000149 0.002199 0.000851 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.250483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.6784059021 124 292 124 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.08610319999997 AuxInfo=1/0/N:9,10,7,6,8,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18FO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s1s6;s7;s8s9;s2s3s4;s6;s7;s3;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.823866 0.000000 4.896724 2.366426 0.000000 6.727541 2.325979 2.346649 0.000000 3.693318 2.992331 1.419293 3.715628 0.000000 2.403797 2.891228 2.494150 4.424240 1.420069 0.000000 4.185600 4.396380 2.429225 4.749515 1.424728 2.460725 0.000000 1.410093 4.249500 3.740618 5.807993 2.413395 1.402488 2.775514 0.000000 3.690010 5.385754 3.729235 6.075247 2.458195 2.841584 1.408711 2.403093 0.000000 2.414368 5.353900 4.273011 6.552265 2.855345 2.484023 2.455672 1.405012 1.413726 0.000000 5.332519 1.265128 1.407763 1.395525 2.537095 3.051536 3.777585 4.447190 4.986061 5.287300 0.000000 2.644913 2.184490 2.761853 4.161641 2.189822 1.091328 3.455873 2.182815 3.932853 3.468588 2.776057 0.000000 5.282811 4.911826 2.641877 4.737428 2.189317 3.454658 1.097218 3.872721 2.172863 3.445118 4.047850 4.365188 0.000000 5.737965 3.245974 1.021593 2.467602 2.068301 3.370057 2.526016 4.481645 3.931699 4.760466 2.086305 3.763353 2.288767 0.000000 4.581746 6.421681 4.597019 6.915297 3.446959 3.936578 2.168728 3.402223 1.095023 2.173698 5.925457 5.027864 2.492262 4.613768 0.000000 2.643629 6.353474 5.365803 7.638660 3.947810 3.462371 3.458025 2.175563 2.201864 1.092853 6.358750 4.354626 4.363302 5.837723 2.539479 0.000000 7.255520 2.518138 3.264667 1.017032 4.563147 5.074744 5.692013 6.476953 6.979517 7.345340 2.058700 4.619972 5.739081 3.480600 7.860652 8.417409 0.000000 7.337068 3.261445 2.581156 1.017654 3.998372 4.957916 4.775288 6.284789 6.166789 6.845047 2.145414 4.882520 4.528132 2.273914 6.886957 7.937526 1.752798 0.000000 C7H7FN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.08610319999997 AuxInfo=1/0/N:9,10,7,6,8,5,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:18FO1NNC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s5;s5;s1s6;s7;s8s9;s2s3s4;s6;s7;s3;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 2.1898674 0.6528924 0.5029436 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= 3240 NPrTT= 16905 LenC2= 3033 LenP2D= 10903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.66D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -554.644071667266 -554.518151487277 0.125920179988 -554.794261502043 -0.276110014766 -554.838612344848 -0.044350842805 -554.870149612620 -0.031537267771 -554.877573199404 -0.007423586785 -554.878087713919 -0.000514514514 -554.878106289370 -0.000018575451 -554.878111160211 -0.000004870841 -554.878129308226 -0.000018148015 -554.878129001044 0.000000307182 -554.878129461089 -0.000000460045 -554.878129461431 -0.000000000342 -554.878129471135 -0.000000009705 -554.878129472048 -0.000000000913 -554.878129472083 -0.000000000035 -554.878129472078 0.000000000005 -554.878129472 17 5.522758915630e+02 -2.437009034375e+03 7.611766074380e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078676. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31069798. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 2.85D+02 1.22D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 6.02D+01 2.14D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 4.02D-01 6.88D-02. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 1.21D-04 1.47D-03. 43 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 3.99D-08 2.92D-05. 8 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 2.96D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 8.34D-16 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 269 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.218 1.539 100.072 0.000 0.000 38.395 248.756 -6.988 221.221 0.002 0.000 54.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT428.300S 2017-04-21T04:13:06.000+02:00 -24.26433 -18.73915 -14.05177 -14.03164 -10.04433 -9.98656 -9.96957 -9.92103 -9.91682 -9.91176 -9.90717 -1.09261 -0.97021 -0.87714 -0.83565 -0.78118 -0.68963 -0.68529 -0.60317 -0.56808 -0.54634 -0.51862 -0.50430 -0.47364 -0.44695 -0.42600 -0.42251 -0.40238 -0.39116 -0.38147 -0.36109 -0.34786 -0.33661 -0.33092 -0.30464 -0.27736 -0.23797 -0.22563 -0.22224 -0.20097 -0.04686 -0.04032 0.00891 0.01892 0.05573 0.06629 0.09531 0.09974 0.11441 0.12987 0.14094 0.15683 0.17216 0.19114 0.20721 0.22519 0.24898 0.25489 0.27074 0.28431 0.28780 0.30060 0.30832 0.32732 0.33037 0.34745 0.34958 0.36353 0.37575 0.38771 0.39082 0.40537 0.40995 0.41130 0.43575 0.45045 0.46752 0.48992 0.50072 0.51190 0.53931 0.55380 0.55946 0.59767 0.61609 0.62404 0.65370 0.69216 0.77104 0.77943 0.78502 0.80808 0.85715 0.88089 0.89797 0.89914 0.91061 0.94642 0.96518 0.97164 1.00674 1.04765 1.05829 1.10685 1.12594 1.16419 1.22292 1.29520 1.32722 1.40566 1.46301 1.68026 1.93915 22.25034 22.37380 22.51265 22.55322 22.62463 22.66758 22.75813 31.42948 31.48818 41.53896 52.99975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O N N C C C C C C C H H H H H H H -0.208756 -0.284283 -0.478857 -0.660140 0.525836 -0.488317 -0.467747 0.359864 -0.152412 -0.406049 0.274633 0.333530 0.216652 0.293586 0.230064 0.256379 0.349806 0.306211 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F O N N C C C C C C C -0.208756 -0.284283 -0.185270 -0.004123 0.525836 -0.154787 -0.251095 0.359864 0.077652 -0.149670 0.274633 0.00000 -1.29495228e+00 2.33011264e+00 -3.67759624e-05 1.41217741e+02 1.53877632e+00 1.00072362e+02 4.26087919e-04 9.96819021e-05 3.83954223e+01 -6.6028 0.0004 0.0004 0.0009 5.0176 9.6635 49.0294 79.5456 145.4829 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 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 49.0227 79.5439 145.4817 218.6096 231.6317 301.4391 301.5421 347.2543 422.2695 452.0705 503.8855 504.1746 546.6510 582.5535 605.5510 662.8104 684.9633 713.0557 750.4594 777.6738 862.6191 907.9395 920.8441 954.6362 979.5183 994.8134 1043.7709 1085.4388 1133.3561 1177.4612 1264.7712 1273.4622 1315.0171 1396.0599 1439.0186 1479.0035 1516.1540 1594.9633 1612.6967 1627.1578 1663.7183 3118.2897 3153.2527 3185.6626 3196.1992 3533.9334 3544.3190 3696.6279 4.8934 4.3250 7.2930 3.2361 3.2576 1.5359 8.0351 4.8096 5.3633 3.0069 8.9230 1.1439 3.6934 1.4555 2.7010 6.2670 2.0264 9.5798 6.6941 1.5408 1.4483 1.4278 3.7689 1.3168 4.8796 3.5253 1.8820 1.5354 1.9056 1.1605 1.4811 2.4487 2.4405 7.6081 3.5647 2.7221 2.4438 3.0686 1.6836 4.9033 3.7904 1.0891 1.0927 1.0969 1.0934 1.0675 1.0541 1.1041 0.0069 0.0161 0.0909 0.0911 0.1030 0.0822 0.4305 0.3417 0.5635 0.3621 1.3348 0.1713 0.6503 0.2910 0.5836 1.6221 0.5601 2.8698 2.2213 0.5490 0.6350 0.6935 1.8829 0.7071 2.7584 2.0556 1.2080 1.0658 1.4421 0.9479 1.3959 2.3397 2.4865 8.7365 4.3491 3.5082 3.3097 4.5993 2.5799 7.6489 6.1815 6.2395 6.4013 6.5586 6.5809 7.8550 7.8022 8.8891 16.4827 0.4676 4.0859 1.3253 0.2221 30.7584 7.8652 1.1281 1.5068 30.2003 4.8311 282.7868 15.9144 43.6584 19.5282 2.2441 45.4132 25.4211 17.7864 81.4239 0.8170 55.2373 16.3709 1.4081 1.5803 25.3271 30.1224 6.2513 42.6153 0.1840 57.4695 32.2643 198.9054 78.3313 190.6712 26.1084 558.8366 127.2921 62.1503 86.6535 284.7118 14.3595 15.5278 2.6591 20.1200 18.6250 52.8979 42.6729 9 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.15 0.00 0.00 0.38 0.00 0.00 -0.02 0.00 0.00 -0.29 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 -0.80 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 0.30 0.00 0.00 -0.20 0.00 0.00 0.19 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 0.32 0.00 0.00 0.02 0.00 0.00 0.44 0.00 0.00 -0.30 0.00 0.00 -0.34 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