Gaussian 09 GINC-KIMIK2024 CBGUSER 000154250 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 187.10690319999992 0 1 AuxInfo=1/0/N:12,9,11,10,14,6,13,8,7,1,4,5,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:19FO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s3;;s4s6;s5s7;s6;s6;s8;s9s11;s1s10;s4s13;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32295.inp" -scrdir="/scratch/" chk=000154250.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 000154250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 13 5 5 7 14 8 7 9 10 8 11 12 15 13 16 12 17 18 14 19 1.3374 1.252 1.2522 1.3464 1.3526 1.4255 1.4107 1.4052 1.4014 1.3923 1.3969 1.392 1.0877 1.3873 1.0875 1.3894 1.0871 1.0857 1.3802 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 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 7 2 2 3 7 7 9 4 4 6 5 5 7 6 6 12 6 6 13 8 8 12 9 9 11 1 1 10 4 4 13 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 14 3 8 8 9 10 10 6 8 8 7 11 11 12 15 15 13 16 16 12 17 17 11 18 18 10 14 14 13 19 19 118.2139 122.4678 118.7659 118.7663 120.3335 118.0782 121.5882 121.8512 120.0932 118.0557 120.4388 117.9414 121.6198 120.3982 120.615 118.9867 120.2024 120.7334 119.0642 120.0194 122.4068 117.5738 119.5733 120.1497 120.277 121.1944 121.2696 117.536 124.1183 115.0705 120.8112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 2 2 3 3 9 9 10 10 7 7 10 10 7 7 9 9 4 4 6 6 5 5 7 7 6 6 15 15 6 6 16 16 8 8 17 17 1 1 10 10 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 14 14 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 6 8 13 19 7 11 7 11 4 8 4 8 12 15 12 15 13 16 13 16 5 11 5 11 12 17 12 17 11 18 11 18 1 14 1 14 9 18 9 18 4 19 4 19 0.0 179.9952 0.0051 179.9945 180.0 0.0 -0.0209 179.9791 179.9951 -0.0002 -0.0001 -179.9954 0.0001 179.9953 179.9951 -0.0097 -0.0047 -179.9951 -179.9999 0.0097 0.0 180.0 179.9954 -0.0046 -179.9905 0.0 0.0095 180.0 0.0048 -179.9986 -179.9905 0.0061 -179.9954 0.0093 -0.0048 179.9999 -0.0094 179.9939 179.9996 0.003 179.9949 0.0061 -0.0098 -179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23745 LenC2= 4148 LenP2D= 14879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.01D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01352 0.01916 0.02040 0.02046 0.02103 0.02129 0.02149 0.02166 0.02182 0.02189 0.02213 0.02254 0.02298 0.02339 0.02344 0.09561 0.14874 0.15800 0.16002 0.16021 0.16059 0.19486 0.22109 0.23178 0.23352 0.24525 0.24679 0.24959 0.25050 0.30972 0.34617 0.35002 0.35061 0.35297 0.35354 0.35658 0.38221 0.41043 0.42460 0.43881 0.44421 0.45376 0.45652 0.46755 0.47519 0.50180 0.52573 0.55341 0.62189 0.74184 0.80929 RFO step: Lambda=-1.45233770D-06. 1 2 0.00065620 0.00000027 0.00000096 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.64980 2.45566 2.41957 2.62001 2.53735 2.83777 2.75612 2.70326 2.70865 2.73317 2.64640 2.63435 2.07128 2.61809 2.06775 2.68711 2.06511 2.06738 2.69412 2.07133 2.07301 2.15168 2.03081 2.10069 2.10873 2.06322 2.11123 2.12005 2.12678 2.03635 2.15589 2.01232 2.11498 2.09910 2.07718 2.10691 2.06033 2.10833 2.11452 2.11123 2.05908 2.11288 2.09598 2.10417 2.08304 2.09977 2.07078 2.11264 2.13711 2.05336 2.09272 -0.00011 -3.14158 0.00000 3.14157 3.14131 -0.00033 -0.00182 3.13973 -3.14144 0.00003 0.00013 -3.14157 0.00004 -3.14157 -3.14154 0.00004 -0.00005 3.14157 3.14153 -0.00004 -0.00025 3.14139 3.14146 -0.00009 -3.14148 0.00009 0.00007 -3.14155 -0.00006 3.14157 3.14155 -0.00001 -3.14159 -0.00005 -0.00002 3.14152 0.00001 3.14156 -3.14156 0.00000 -3.14157 0.00005 0.00008 -3.14148 -0.00032 0.00011 0.00005 0.00025 0.00008 0.00027 0.00026 0.00005 0.00001 0.00033 0.00014 0.00015 0.00001 0.00020 0.00003 0.00005 0.00001 0.00003 0.00011 0.00006 0.00005 0.00001 0.00003 -0.00005 0.00000 0.00006 -0.00006 -0.00015 0.00006 0.00008 0.00025 -0.00003 -0.00022 -0.00006 0.00011 -0.00005 0.00007 -0.00005 -0.00003 0.00013 0.00002 -0.00015 0.00007 -0.00007 0.00001 -0.00001 0.00011 -0.00010 0.00007 -0.00013 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00094 0.00013 0.00072 -0.00009 0.00013 -0.00027 0.00058 0.00025 -0.00026 0.00076 -0.00003 0.00009 0.00003 0.00042 0.00012 0.00017 0.00011 0.00007 0.00023 0.00012 0.00025 0.00037 0.00001 -0.00040 0.00008 -0.00020 0.00012 -0.00015 0.00009 0.00006 0.00048 -0.00003 -0.00045 -0.00020 0.00027 -0.00007 0.00052 -0.00009 -0.00043 0.00040 0.00014 -0.00053 0.00012 0.00001 -0.00013 -0.00016 0.00065 -0.00050 0.00008 -0.00050 0.00042 0.00001 -0.00001 0.00000 0.00001 -0.00065 -0.00064 0.00077 0.00078 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00050 0.00042 0.00008 0.00069 0.00012 -0.00012 0.00017 0.00003 0.00041 0.00023 0.00002 0.00013 0.00000 -0.00003 -0.00010 0.00002 -0.00004 0.00008 0.00003 -0.00025 0.00033 -0.00007 -0.00001 0.00034 -0.00033 -0.00040 0.00000 0.00039 0.00033 0.00020 -0.00053 -0.00017 0.00044 -0.00027 -0.00009 -0.00011 0.00020 0.00021 0.00023 -0.00044 0.00011 -0.00037 0.00027 0.00011 0.00001 -0.00013 0.00024 -0.00040 0.00015 -0.00006 0.00000 0.00000 -0.00001 -0.00051 -0.00053 -0.00054 -0.00056 0.00008 0.00002 0.00007 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00013 -0.00011 -0.00008 -0.00006 0.00007 0.00005 0.00005 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00004 0.00005 -0.00090 0.00009 0.00022 0.00033 0.00021 0.00042 0.00070 0.00013 -0.00009 0.00079 0.00038 0.00032 0.00004 0.00055 0.00012 0.00014 0.00002 0.00009 0.00019 0.00019 0.00028 0.00013 0.00035 -0.00047 0.00007 0.00014 -0.00021 -0.00055 0.00009 0.00045 0.00081 0.00017 -0.00098 -0.00037 0.00070 -0.00034 0.00043 -0.00020 -0.00022 0.00060 0.00037 -0.00097 0.00023 -0.00036 0.00014 -0.00004 0.00066 -0.00062 0.00032 -0.00090 0.00058 -0.00005 0.00000 0.00000 0.00000 -0.00116 -0.00117 0.00024 0.00023 0.00007 0.00003 0.00006 0.00002 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00012 -0.00011 -0.00008 -0.00007 0.00007 0.00004 0.00007 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00004 0.00004 2.64890 2.45575 2.41979 2.62034 2.53756 2.83818 2.75682 2.70339 2.70856 2.73396 2.64679 2.63467 2.07132 2.61864 2.06786 2.68725 2.06513 2.06746 2.69430 2.07152 2.07329 2.15181 2.03116 2.10022 2.10880 2.06337 2.11102 2.11951 2.12687 2.03681 2.15670 2.01249 2.11400 2.09873 2.07788 2.10657 2.06076 2.10813 2.11430 2.11183 2.05945 2.11191 2.09621 2.10380 2.08317 2.09973 2.07144 2.11202 2.13743 2.05246 2.09330 -0.00016 -3.14158 0.00000 3.14157 3.14015 -0.00150 -0.00158 3.13996 -3.14137 0.00006 0.00019 -3.14156 0.00005 -3.14157 -3.14151 0.00005 -0.00007 3.14155 3.14149 -0.00007 -0.00037 3.14128 3.14138 -0.00016 -3.14140 0.00013 0.00014 -3.14152 -0.00008 3.14156 3.14154 0.00000 -3.14159 -0.00008 -0.00003 3.14148 -0.00001 3.14153 -3.14155 0.00000 -3.14155 0.00007 0.00012 -3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000094 0.002357 0.000656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.358469e-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 1 2 3 4 4 5 6 6 6 7 8 9 9 10 10 11 11 12 13 14 13 5 5 7 14 8 7 9 10 8 11 12 15 13 16 12 17 18 14 19 1.4022 1.2995 1.2804 1.3864 1.3427 1.5017 1.4585 1.4305 1.4334 1.4463 1.4004 1.394 1.0961 1.3854 1.0942 1.422 1.0928 1.094 1.4257 1.0961 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 7 2 2 3 7 7 9 4 4 6 5 5 7 6 6 12 6 6 13 8 8 12 9 9 11 1 1 10 4 4 13 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 14 3 8 8 9 10 10 6 8 8 7 11 11 12 15 15 13 16 16 12 17 17 11 18 18 10 14 14 13 19 19 118.7748 123.2825 116.3568 120.3606 120.8213 118.2141 120.9646 121.4702 121.8554 116.6744 123.5234 115.2972 121.1794 120.2695 119.0137 120.7168 118.0483 120.7986 121.1531 120.9643 117.9765 121.0591 120.0909 120.5599 119.3492 120.3078 118.6468 121.0453 122.4473 117.6487 119.904 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001 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 14 14 7 7 2 2 3 3 9 9 10 10 7 7 10 10 7 7 9 9 4 4 6 6 5 5 7 7 6 6 15 15 6 6 16 16 8 8 17 17 1 1 10 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 14 14 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 6 8 13 19 7 11 7 11 4 8 4 8 12 15 12 15 13 16 13 16 5 11 5 11 12 17 12 17 11 18 11 18 1 14 1 14 9 18 9 18 4 19 4 -0.0062 -179.9993 0.0 179.9986 179.984 -0.0187 -0.1041 179.8933 -179.9915 0.0019 0.0076 -179.999 0.0022 -179.9986 -179.997 0.0023 -0.0028 179.9984 179.9964 -0.0024 -0.0143 179.9885 179.9923 -0.0049 -179.9935 0.0051 0.0039 -179.9974 -0.0033 179.9987 179.9975 -0.0005 -179.9998 -0.0031 -0.001 179.9957 0.0003 179.9983 -179.9983 -0.0002 -179.9985 0.003 0.0048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.10690319999992 AuxInfo=1/0/N:12,9,11,10,14,6,13,8,7,1,4,5,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:19FO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s3;;s4s6;s5s7;s6;s6;s8;s9s11;s1s10;s4s13;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.564950 0.000000 6.040827 2.195183 0.000000 3.625908 4.041195 2.432076 0.000000 6.340059 1.252037 1.252188 2.790334 0.000000 3.647371 4.709288 4.143140 2.409905 3.719862 0.000000 4.100568 3.570964 2.735368 1.346441 2.445703 1.410689 0.000000 5.492868 2.305924 2.306055 2.373058 1.425464 2.403365 1.392318 0.000000 4.823093 4.904061 4.948500 3.683322 4.200089 1.405152 2.442679 2.775230 0.000000 2.373868 5.952986 5.012273 2.782390 4.856984 1.401421 2.411442 3.674727 2.449779 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13094 0.86134 1.02670 0.90455 1.12041 1.42792 1.39284 0.31079 0.48249 0.49121 1.13265 0.85891 0.98276 0.91764 0.91043 1.36579 1.05241 0.18394 0.43639 0.36904 1.13272 0.85878 0.99272 0.91938 1.32585 0.97006 1.01407 0.36659 0.21307 0.35029 1.15978 0.83013 0.89693 0.75390 1.01196 1.10013 0.81235 -0.00111 0.11601 0.26263 1.15951 0.83051 0.89641 0.58616 0.98535 1.00191 0.98896 0.10014 0.12783 0.30744 1.17426 0.81382 0.76280 0.34686 0.93184 0.93909 0.78778 -0.18809 -0.25738 0.20480 1.17420 0.81373 0.76502 0.33877 0.94189 0.90439 0.81186 0.00685 0.16017 0.21149 1.17425 0.81382 0.76789 0.31218 0.91255 0.86591 0.85142 -0.09067 -0.11034 0.20736 1.17437 0.81397 0.75787 0.55808 0.94572 0.93741 0.73858 0.14671 0.11098 0.22548 1.17430 0.81400 0.75200 0.55864 0.94201 0.94144 0.76791 0.08796 0.18420 0.23595 1.17436 0.81399 0.75907 0.56359 0.98234 0.91838 0.72760 0.15786 0.06132 0.20066 1.17435 0.81408 0.75532 0.53155 0.92956 0.95247 0.75292 -0.03127 0.10271 0.23462 1.17436 0.81398 0.78067 0.24310 0.72461 0.98916 0.84188 0.00541 -0.11804 0.18456 1.17433 0.81408 0.76772 0.51323 0.88735 0.97864 0.75927 0.19212 0.19587 0.21462 0.51732 0.23225 0.51272 0.21121 0.50885 0.19290 0.51747 0.23108 0.51547 0.20260 -3.1553 5.8376 -0.0002 6.6358 -88.5915 -74.1386 -78.4969 8.6740 -0.0001 0.0015 -8.1825 6.2704 1.9121 8.6740 -0.0001 0.0015 -24.5604 33.6322 -0.0005 -20.3292 32.1636 0.0006 0.3578 -9.2657 -0.0010 0.0019 -2406.8420 -951.8923 -76.8491 52.7905 0.0131 57.6755 0.0096 0.0083 -0.0053 -490.5632 -358.7630 -196.5694 0.0042 0.0001 -7.9856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.10690319999992 AuxInfo=1/0/N:12,9,11,10,14,6,13,8,7,1,4,5,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:19FO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s3;;s4s6;s5s7;s6;s6;s8;s9s11;s1s10;s4s13;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.832646 0.000000 6.402961 2.270273 0.000000 3.678272 4.297636 2.733160 0.000000 6.593592 1.299480 1.280382 3.008327 0.000000 3.712816 4.851063 4.396288 2.482073 3.887941 0.000000 4.175458 3.727848 2.949343 1.386450 2.597292 1.458475 0.000000 5.621348 2.382517 2.416211 2.476040 1.501681 2.472440 1.446329 0.000000 4.908967 4.986554 5.164694 3.783036 4.338476 1.430504 2.512256 2.841418 0.000000 2.417923 6.153377 5.333827 2.861055 5.075926 1.433356 2.481595 3.780057 2.492141 0.000000 6.436152 2.678947 3.628862 3.751284 2.452239 2.828047 2.479976 1.400417 2.439882 4.261353 0.000000 6.142215 4.099183 4.861196 4.267306 3.786071 2.449507 2.880871 2.456061 1.394038 3.763047 1.421959 0.000000 1.402215 6.454307 5.152465 2.426822 5.234926 2.416910 2.775030 4.220200 3.735814 1.385431 5.055616 4.866299 0.000000 2.432178 5.637528 4.000349 1.342708 4.350643 2.794995 2.348901 3.688394 4.224909 2.447281 4.828756 5.048917 1.425664 0.000000 5.042086 6.050645 6.245730 4.661910 5.434285 2.183729 3.497050 3.937458 1.096072 2.713117 3.439812 2.169256 4.088128 4.871472 0.000000 2.673209 7.053344 6.392016 3.955145 6.048230 2.204061 3.485711 4.672012 2.744638 1.094204 4.917927 4.132373 2.164527 3.445993 2.506959 0.000000 7.505521 2.247305 3.863361 4.616424 2.584738 3.920717 3.454929 2.142717 3.434685 5.353947 1.092808 2.195361 6.116414 5.787120 4.351394 5.997937 0.000000 7.067691 4.699106 5.789487 5.361139 4.630202 3.446403 3.974690 3.437578 2.165878 4.654605 2.178016 1.094009 5.849128 6.122066 2.510142 4.843483 2.522032 0.000000 2.659184 6.271181 4.359045 2.090508 4.972356 3.891089 3.335189 4.564049 5.320985 3.432972 5.797678 6.116579 2.189085 1.096101 5.951822 4.344050 6.700307 7.197040 0.000000 1.2878453 0.4971967 0.3587100 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23745 LenC2= 4126 LenP2D= 14693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.10D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -704.497995905904 -704.595875797233 -0.097879891329 -704.683858491693 -0.087982694460 -701.921523802452 2.762334689241 -704.360846126705 -2.439322324253 -704.739642346591 -0.378796219886 -704.749880174503 -0.010237827912 -704.783062784403 -0.033182609900 -704.783684721119 -0.000621936716 -704.783709148020 -0.000024426901 -704.783722655328 -0.000013507308 -704.783836513901 -0.000113858573 -704.783835406342 0.000001107559 -704.783836652841 -0.000001246499 -704.783836764425 -0.000000111584 -704.783836832600 -0.000000068175 -704.783836841525 -0.000000008924 -704.783836842071 -0.000000000546 -704.783836842187 -0.000000000116 -704.783836842198 -0.000000000010 -704.783836842 20 7.029264619455e+02 -3.331795452107e+03 1.083455951353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24140521e+00 2.29668131e+00 -7.99695032e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.045470116 -0.007038262 -0.000000087 0.059349903 0.017227894 -0.000021685 -0.005961380 -0.046389789 0.000001342 -0.036194616 -0.025652309 -0.000001780 -0.008893234 -0.007825494 0.000037797 -0.008938220 0.014502736 0.000008836 -0.006366275 -0.003537884 0.000007059 0.022123795 0.028724959 -0.000021768 0.006685383 0.019416994 -0.000004363 -0.026449244 0.006002278 -0.000015895 0.014693216 -0.009755062 0.000011903 -0.016647558 0.015731631 -0.000006898 0.030627037 0.032093341 0.000015169 0.026948746 -0.031413613 -0.000020540 -0.005570206 0.003155391 0.000006075 -0.002271754 0.005426859 0.000003814 0.004763230 -0.008079082 -0.000002450 0.002496815 0.004972172 -0.000000745 -0.004925520 -0.007562761 0.000004217 0.059349903 0.017691361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -704.809055022955 -704.809212438427 -0.000157415472 -704.809210075462 0.000002362965 -704.809209650439 0.000000425023 -704.809214234290 -0.000004583852 -704.809214694568 -0.000000460278 -704.809214700438 -0.000000005870 -704.809214700971 -0.000000000533 -704.809214701008 -0.000000000037 -704.809214701017 -0.000000000009 -704.809214701 10 7.017083060657e+02 -3.285930019673e+03 1.061287509364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 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 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 -24.305972 -18.799578 -18.795383 -14.212359 -14.034414 -10.025902 -9.992281 -9.991729 -9.976226 -9.971078 -9.961595 -9.956228 -9.952997 -9.952011 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0.975836 0.976987 1.012353 1.067445 1.095853 1.125236 1.147903 1.208716 1.244391 1.308332 1.358052 1.402874 1.471111 1.578385 1.753825 1.905942 22.209587 22.393429 22.519401 22.534783 22.560796 22.604740 22.655934 22.680296 22.730428 31.339242 31.516440 41.456308 41.557938 52.959512 37.167739 29.116188 29.116829 22.047224 22.045211 15.956453 15.954437 15.954115 15.954003 15.953798 15.953084 15.954197 15.953717 15.955042 3.668620 2.500374 2.815486 1.828199 1.620873 1.767644 1.866144 1.800801 1.937762 1.661970 1.787126 1.794175 1.719629 1.830033 1.890533 2.228803 1.673872 1.594084 1.851354 1.985046 1.823490 1.779691 1.366132 1.711242 1.466194 2.204648 2.403414 1.342036 1.420447 1.751385 2.034994 2.235768 1.629037 2.373187 2.407924 2.099581 2.068591 1.621064 1.755621 1.890529 2.619170 2.715795 1.694591 2.012470 1.596740 1.385590 1.855181 1.454594 1.777868 2.190169 1.845932 1.971084 1.413458 1.783584 1.651333 1.302433 1.362036 2.165487 1.293355 1.653164 1.380721 1.931773 1.910415 1.920579 1.410943 2.424924 1.377304 2.231438 1.810855 1.986788 1.827277 1.474635 2.261854 1.551284 2.069495 1.533044 2.345946 2.459662 2.343923 1.608613 2.672198 2.482171 2.704589 1.982700 2.523103 2.825773 2.425233 2.377864 2.817008 2.133548 2.540810 2.270703 2.513464 2.196869 2.188135 2.264171 2.329382 2.591759 2.565826 3.358246 2.668156 2.681168 2.870995 2.781949 2.976208 2.857391 2.871563 2.888575 2.700642 3.068946 3.122118 2.977817 2.675828 2.730899 2.722830 2.880676 3.659049 3.261201 3.952723 4.875769 5.356039 6.418534 57.410961 57.405553 57.409679 57.402060 57.404811 57.401072 57.399166 57.392376 57.380036 80.066523 80.068530 105.850965 105.838405 135.434675 7.017083060657D+02 PT773.900S Fri Sep 1 05:11:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O N N C C C C C C C C C H H H H H -0.149187 -0.209974 -0.143531 0.057278 0.015780 0.484208 -0.128360 0.295619 -0.409167 -0.458407 -0.359170 -0.216315 0.360316 -0.497218 0.250428 0.276070 0.298249 0.251452 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0.97699 1.01235 1.06745 1.09585 1.12524 1.14790 1.20872 1.24439 1.30833 1.35805 1.40287 1.47111 1.57838 1.75383 1.90594 22.20959 22.39343 22.51940 22.53478 22.56080 22.60474 22.65593 22.68030 22.73043 31.33924 31.51644 41.45631 41.55794 52.95951 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 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 -24.30597 -18.79958 -18.79538 -14.21236 -14.03441 -10.02590 -9.99228 -9.99173 -9.97623 -9.97108 -9.96160 -9.95623 -9.95300 -9.95201 -1.13554 -1.10925 -0.95176 -0.90820 -0.82324 -0.78437 -0.73967 -0.72558 -0.65755 -0.62856 -0.61072 -0.55939 -0.52441 -0.51037 -0.50403 -0.47844 -0.46894 -0.45651 -0.44664 -0.43002 -0.42980 -0.42227 -0.40594 -0.39026 -0.37532 -0.36658 -0.34966 -0.34040 -0.30972 -0.26874 -0.26463 -0.26321 -0.24983 -0.24174 -0.21432 -0.14724 -0.10691 -0.08631 -0.04972 0.00863 0.01810 0.04066 0.08679 0.08906 0.09575 0.10704 0.12287 0.12577 0.14468 0.14847 0.17349 0.18806 0.18905 0.21632 0.22061 0.22373 0.24089 0.25814 0.25867 0.27592 0.28034 0.28532 0.29459 0.31307 0.32049 0.32661 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13100 0.86130 1.02808 0.91507 1.09738 1.42226 1.39410 0.33836 0.49214 0.50290 1.13276 0.85884 0.98970 0.93215 0.89929 1.33736 1.04998 0.20526 0.43412 0.38057 1.13279 0.85875 0.99781 0.92668 1.33918 0.92491 1.01358 0.40174 0.20070 0.35347 1.15980 0.83019 0.89493 0.76075 1.01122 1.08466 0.81386 -0.01806 0.14370 0.26877 1.15968 0.83047 0.89471 0.65052 0.96538 0.97246 0.96537 0.11276 0.11716 0.31283 1.17436 0.81389 0.75869 0.41843 0.91172 0.91921 0.77545 -0.17177 -0.27137 0.21679 1.17434 0.81384 0.75874 0.43005 0.90991 0.87586 0.79883 -0.01550 0.16685 0.21637 1.17440 0.81386 0.76367 0.39819 0.87451 0.84876 0.83653 -0.11637 -0.12944 0.21732 1.17440 0.81400 0.75760 0.56474 0.94069 0.92547 0.73985 0.14008 0.10921 0.23024 1.17433 0.81404 0.75280 0.55814 0.92799 0.93945 0.76641 0.08569 0.16197 0.23660 1.17440 0.81400 0.75826 0.59255 0.98018 0.90677 0.72248 0.14815 0.05867 0.20847 1.17439 0.81411 0.75486 0.54614 0.92299 0.94173 0.74822 -0.02388 0.11092 0.23449 1.17451 0.81396 0.78029 0.32407 0.69044 0.97315 0.83225 0.00295 -0.13159 0.19548 1.17439 0.81410 0.76902 0.53158 0.87868 0.96390 0.75556 0.17058 0.17798 0.21323 0.51315 0.23967 0.50759 0.21499 0.50398 0.19763 0.51330 0.23932 0.50885 0.21585 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O N N C C C C C C C C C H H H H H -0.182592 -0.220022 -0.149614 0.050176 0.018667 0.454601 -0.129306 0.318562 -0.396285 -0.417412 -0.363924 -0.223979 0.344481 -0.449026 0.247183 0.277420 0.298389 0.247380 0.275300 0.00000 -1.15795673e+00 2.25757977e+00 -3.27347926e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9432 5.7382 -0.0008 6.4490 -90.9216 -73.6805 -79.3546 7.9929 -0.0004 0.0065 -9.6027 7.6384 1.9643 7.9929 -0.0004 0.0065 -22.9302 34.9794 -0.0021 -23.5811 32.5444 0.0045 -0.2317 -9.3471 -0.0123 0.0059 -2633.4911 -977.3397 -78.4422 58.3996 0.0455 70.6822 0.0704 0.0011 0.0184 -517.3327 -387.2948 -202.5443 0.0355 -0.0315 -4.4908 0 -704.8092147 7.918E-9 1.317E-4 -7.1393695,5.6789599,1.4604096,5.9424977,-0.0002892,0.0048222 C01 [X(C9H5F1N2O2)] -1.1579567 2.2575798 -0.0003273 @ 0.000307176 0.000099967 0.000000446 0.000105027 0.000014345 -0.000071142 -0.000043930 -0.000040173 -0.000056157 -0.000110141 -0.000240444 -0.000008272 0.000203877 -0.000107629 0.000183336 -0.000160997 0.000081303 0.000005196 0.000072515 0.000164990 -0.000007640 0.000121348 -0.000194510 -0.000042119 -0.000261896 0.000066094 -0.000001353 0.000138117 0.000128109 0.000000152 -0.000093966 0.000002138 -0.000006181 0.000219272 -0.000001450 0.000004835 -0.000577932 -0.000209729 0.000000211 -0.000019155 0.000118549 -0.000000264 0.000057704 0.000056015 -0.000000798 -0.000007492 0.000034470 0.000000133 0.000009618 0.000077294 -0.000000664 -0.000015569 0.000040333 0.000000515 0.000056424 -0.000089672 -0.000000235 187.10690319999992 AuxInfo=1/0/N:12,9,11,10,14,6,13,8,7,1,4,5,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:19FO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s3;;s4s6;s5s7;s6;s6;s8;s9s11;s1s10;s4s13;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000154250 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H5FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.10690319999992 0 1 AuxInfo=1/0/N:12,9,11,10,14,6,13,8,7,1,4,5,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:19FO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s3;;s4s6;s5s7;s6;s6;s8;s9s11;s1s10;s4s13;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25804.inp" -scrdir="/scratch/" chk=000154250-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000551 0.000130 0.003350 0.001007 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.593720e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.1250248538 150 356 150 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.10690319999992 AuxInfo=1/0/N:12,9,11,10,14,6,13,8,7,1,4,5,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:19FO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s3;;s4s6;s5s7;s6;s6;s8;s9s11;s1s10;s4s13;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.832646 0.000000 6.402961 2.270272 0.000000 3.678271 4.297636 2.733161 0.000000 6.593592 1.299480 1.280382 3.008327 0.000000 3.712816 4.851062 4.396288 2.482073 3.887941 0.000000 4.175458 3.727848 2.949343 1.386449 2.597292 1.458476 0.000000 5.621348 2.382517 2.416211 2.476040 1.501681 2.472440 1.446329 0.000000 4.908966 4.986555 5.164694 3.783035 4.338476 1.430503 2.512256 2.841419 0.000000 2.417922 6.153377 5.333827 2.861055 5.075926 1.433356 2.481595 3.780058 2.492141 0.000000 6.436151 2.678947 3.628862 3.751284 2.452239 2.828047 2.479976 1.400416 2.439882 4.261353 0.000000 6.142215 4.099182 4.861196 4.267306 3.786070 2.449507 2.880871 2.456061 1.394039 3.763047 1.421959 0.000000 1.402215 6.454307 5.152465 2.426821 5.234926 2.416910 2.775031 4.220200 3.735814 1.385431 5.055616 4.866300 0.000000 2.432178 5.637528 4.000350 1.342708 4.350642 2.794996 2.348901 3.688394 4.224909 2.447281 4.828756 5.048917 1.425665 0.000000 5.042085 6.050645 6.245730 4.661909 5.434285 2.183728 3.497050 3.937458 1.096072 2.713117 3.439812 2.169256 4.088128 4.871471 0.000000 2.673209 7.053345 6.392017 3.955145 6.048230 2.204062 3.485712 4.672013 2.744638 1.094204 4.917928 4.132374 2.164527 3.445993 2.506959 0.000000 7.505520 2.247304 3.863360 4.616424 2.584738 3.920717 3.454928 2.142716 3.434686 5.353947 1.092808 2.195361 6.116414 5.787120 4.351394 5.997937 0.000000 7.067690 4.699106 5.789486 5.361138 4.630202 3.446403 3.974689 3.437577 2.165878 4.654605 2.178016 1.094009 5.849128 6.122066 2.510142 4.843483 2.522032 0.000000 2.659184 6.271182 4.359046 2.090508 4.972357 3.891089 3.335190 4.564049 5.320985 3.432972 5.797678 6.116579 2.189085 1.096101 5.951822 4.344050 6.700307 7.197040 0.000000 C9H5FN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.10690319999992 AuxInfo=1/0/N:12,9,11,10,14,6,13,8,7,1,4,5,2,3/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:19FO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s2s3;;s4s6;s5s7;s6;s6;s8;s9s11;s1s10;s4s13;s9;s10;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; 1.2878455 0.4971967 0.3587100 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= 4465 NPrTT= 23745 LenC2= 4126 LenP2D= 14693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.10D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -704.506178768760 -704.605313845422 -0.099135076662 -704.778389375234 -0.173075529812 -704.776829310147 0.001560065087 -704.740020317242 0.036808992905 -704.805520749206 -0.065500431964 -704.808841734118 -0.003320984912 -704.809084288947 -0.000242554830 -704.809099088928 -0.000014799981 -704.809105330611 -0.000006241682 -704.809203364431 -0.000098033820 -704.809203432222 -0.000000067791 -704.809203207801 0.000000224421 -704.809203463517 -0.000000255716 -704.809203581786 -0.000000118269 -704.809203582343 -0.000000000557 -704.809203582517 -0.000000000174 -704.809203582523 -0.000000000006 -704.809203582541 -0.000000000017 -704.809203583 19 7.017083462597e+02 -3.285930096529e+03 1.061287521833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860762. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.25D-15 1.67D-09 XBig12= 5.94D+02 1.40D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.25D-15 1.67D-09 XBig12= 5.40D+02 6.78D+00. 57 vectors produced by pass 2 Test12= 8.25D-15 1.67D-09 XBig12= 1.67D+00 1.55D-01. 57 vectors produced by pass 3 Test12= 8.25D-15 1.67D-09 XBig12= 1.63D-03 6.38D-03. 54 vectors produced by pass 4 Test12= 8.25D-15 1.67D-09 XBig12= 5.47D-07 1.01D-04. 16 vectors produced by pass 5 Test12= 8.25D-15 1.67D-09 XBig12= 5.40D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 8.25D-15 1.67D-09 XBig12= 1.09D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 300 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.484 -12.391 145.552 -0.009 0.008 44.559 414.637 -61.237 375.936 -0.072 0.065 66.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT736.500S Fri Sep 1 05:15:06 2017 -24.30597 -18.79958 -18.79538 -14.21236 -14.03441 -10.02590 -9.99228 -9.99173 -9.97623 -9.97108 -9.96160 -9.95623 -9.95300 -9.95201 -1.13554 -1.10925 -0.95176 -0.90820 -0.82323 -0.78437 -0.73967 -0.72558 -0.65755 -0.62856 -0.61072 -0.55939 -0.52441 -0.51037 -0.50402 -0.47844 -0.46894 -0.45651 -0.44664 -0.43002 -0.42980 -0.42227 -0.40594 -0.39026 -0.37532 -0.36658 -0.34966 -0.34040 -0.30972 -0.26874 -0.26463 -0.26321 -0.24983 -0.24174 -0.21432 -0.14724 -0.10691 -0.08631 -0.04972 0.00863 0.01810 0.04066 0.08679 0.08906 0.09575 0.10704 0.12287 0.12577 0.14468 0.14847 0.17349 0.18806 0.18904 0.21632 0.22060 0.22371 0.24088 0.25814 0.25865 0.27593 0.28033 0.28532 0.29459 0.31307 0.32050 0.32661 0.32983 0.33774 0.33922 0.35254 0.35432 0.36848 0.37561 0.38959 0.39454 0.41668 0.42132 0.44199 0.47093 0.49217 0.49475 0.51793 0.53448 0.53472 0.55175 0.57406 0.58601 0.59122 0.61080 0.64720 0.65638 0.67754 0.69169 0.69463 0.70608 0.73448 0.73609 0.80976 0.81300 0.87306 0.87992 0.89827 0.90751 0.91942 0.93752 0.95875 0.97584 0.97698 1.01235 1.06744 1.09584 1.12522 1.14790 1.20871 1.24439 1.30832 1.35805 1.40287 1.47111 1.57839 1.75384 1.90594 22.20959 22.39343 22.51940 22.53478 22.56080 22.60474 22.65593 22.68030 22.73043 31.33924 31.51644 41.45631 41.55794 52.95951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O N N C C C C C C C C C H H H H H -0.182589 -0.220022 -0.149611 0.050188 0.018656 0.454621 -0.129345 0.318614 -0.396269 -0.417404 -0.363952 -0.223983 0.344480 -0.449059 0.247174 0.277420 0.298398 0.247377 0.275305 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 F O O N N C C C C C C C C C -0.182589 -0.220022 -0.149611 0.050188 0.018656 0.454621 -0.129345 0.318614 -0.149095 -0.139984 -0.065554 0.023395 0.344480 -0.173754 0.00000 1.20062370e+00 2.23515774e+00 3.27722308e-04 1.75484450e+02 -1.23908133e+01 1.45551786e+02 -8.61146633e-03 7.72607277e-03 4.45591457e+01 -73.4105 -8.9488 -5.9990 -4.6583 0.0004 0.0007 0.0009 69.2422 128.1943 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 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