Gaussian 09 GINC-KIMIK2025 CBGUSER 000067769 EM64L-G09RevD.01 1-Jun-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 151.07480319999996 0 1 AuxInfo=1/0/N:11,9,8,10,7,6,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16FO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5s6;s6;s7;s1s8;s9s10;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3775.inp" -scrdir="/scratch/" chk=000067769.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 000067769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 16 16 14 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 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 (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 1 2 3 4 5 5 5 6 6 7 8 8 9 9 10 11 10 4 4 6 7 15 16 7 8 9 10 12 11 13 11 14 1.3396 1.2532 1.2533 1.4232 1.4133 1.012 1.0085 1.3948 1.3949 1.3949 1.3948 1.087 1.3948 1.0871 1.3948 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 7 15 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 6 15 16 16 7 8 8 6 9 9 10 12 12 11 13 13 8 11 11 10 14 14 122.2863 118.8536 118.8601 119.1703 122.0703 118.7592 121.1623 118.8414 119.9962 121.1027 118.8936 120.0036 120.0024 122.2974 117.7002 119.9919 120.8017 119.2064 120.0043 119.9984 119.9973 120.0086 120.0281 119.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 16 16 4 4 8 8 4 4 7 7 5 5 6 6 6 6 12 12 7 7 13 13 1 1 8 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 6 9 6 9 5 9 5 9 10 12 10 12 11 13 11 13 1 11 1 11 10 14 10 14 9 14 9 14 179.9943 0.0037 -0.0354 179.9739 179.9622 -0.0612 0.1171 -179.9063 -0.019 -179.9953 179.9716 -0.0047 179.9861 -0.003 -0.0047 -179.9938 -179.9626 0.0231 0.0142 179.9999 -179.9951 0.0047 -0.0055 179.9943 -0.0142 179.9892 179.9998 0.0032 -179.9955 0.0012 0.0047 -179.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2772 LenP2D= 10206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.94D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01390 0.01515 0.01529 0.01923 0.01951 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02164 0.09530 0.12220 0.15634 0.16000 0.16006 0.16051 0.21213 0.22198 0.23051 0.24553 0.25001 0.25171 0.26924 0.33511 0.35138 0.35260 0.35514 0.39122 0.42264 0.43146 0.44838 0.45564 0.45775 0.46321 0.47560 0.48696 0.52588 0.59315 0.73701 0.79986 RFO step: Lambda=-2.44532380D-06. 1 2 3 0.00124569 0.00000129 0.00000000 0.00000132 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.66019 2.44138 2.48054 2.75605 2.59740 1.92236 1.94085 2.72615 2.68667 2.71425 2.62524 2.06388 2.63988 2.07010 2.67624 2.06686 2.12971 2.07896 2.07451 2.10061 2.05200 2.13057 2.12539 2.03654 2.12126 2.14999 2.09495 2.03825 2.06966 2.08257 2.13095 2.12722 2.06707 2.08890 2.08401 2.06514 2.13403 2.07595 2.11685 2.09038 3.14105 -0.00072 -0.00016 3.14126 3.14158 -0.00017 -0.00097 3.14046 -0.00048 3.14127 3.14129 -0.00014 -3.14134 0.00015 0.00008 3.14157 -3.14133 0.00015 0.00011 3.14159 3.14155 0.00002 0.00006 -3.14147 -0.00002 3.14154 -3.14150 0.00007 -3.14159 0.00004 -0.00005 3.14157 -0.00032 -0.00025 0.00063 -0.00050 -0.00021 0.00007 -0.00023 -0.00018 0.00008 -0.00005 -0.00009 0.00014 0.00003 -0.00002 0.00020 0.00006 0.00047 -0.00016 -0.00031 -0.00002 -0.00005 0.00006 -0.00006 0.00012 -0.00006 -0.00026 0.00008 0.00018 0.00002 0.00005 -0.00007 -0.00012 0.00009 0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00004 0.00000 0.00001 0.00000 0.00001 0.00004 0.00005 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00009 0.00003 -0.00014 0.00012 -0.00002 0.00005 -0.00001 0.00008 -0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 0.00011 -0.00002 -0.00006 0.00001 0.00006 0.00008 0.00001 -0.00009 0.00000 -0.00009 0.00009 0.00003 -0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00006 -0.00004 -0.00002 0.00003 0.00002 -0.00005 0.00022 0.00021 -0.00027 -0.00028 0.00001 -0.00001 -0.00006 -0.00008 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 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 -0.00044 -0.00060 0.00104 -0.00174 -0.00031 0.00013 -0.00028 -0.00032 0.00036 -0.00016 -0.00026 0.00032 0.00002 -0.00009 0.00041 0.00014 0.00142 -0.00052 -0.00090 -0.00019 -0.00063 0.00082 0.00034 0.00012 -0.00046 -0.00085 0.00004 0.00081 0.00006 0.00015 -0.00021 -0.00058 0.00045 0.00013 0.00007 -0.00007 0.00000 0.00016 0.00014 -0.00030 0.00164 0.00209 0.00068 0.00114 0.00005 0.00055 0.00272 0.00322 0.00137 0.00089 0.00089 0.00041 -0.00070 -0.00041 -0.00024 0.00005 -0.00077 -0.00045 -0.00031 0.00001 0.00015 -0.00004 -0.00015 -0.00034 0.00005 0.00014 -0.00028 -0.00019 -0.00005 -0.00014 0.00014 0.00005 -0.00046 -0.00070 0.00107 -0.00188 -0.00020 0.00011 -0.00023 -0.00033 0.00044 -0.00019 -0.00024 0.00029 0.00002 -0.00010 0.00040 0.00013 0.00133 -0.00042 -0.00092 -0.00025 -0.00063 0.00088 0.00042 0.00013 -0.00055 -0.00085 -0.00005 0.00090 0.00010 0.00014 -0.00023 -0.00063 0.00049 0.00014 0.00013 -0.00012 -0.00001 0.00019 0.00016 -0.00035 0.00186 0.00230 0.00041 0.00086 0.00006 0.00054 0.00266 0.00314 0.00134 0.00087 0.00087 0.00041 -0.00069 -0.00040 -0.00025 0.00005 -0.00076 -0.00044 -0.00031 0.00001 0.00015 -0.00003 -0.00015 -0.00033 0.00004 0.00013 -0.00027 -0.00019 -0.00005 -0.00014 0.00013 0.00005 2.65972 2.44068 2.48161 2.75417 2.59720 1.92247 1.94062 2.72582 2.68711 2.71406 2.62500 2.06417 2.63990 2.07000 2.67664 2.06700 2.13104 2.07854 2.07360 2.10036 2.05137 2.13145 2.12581 2.03667 2.12071 2.14914 2.09489 2.03915 2.06976 2.08271 2.13072 2.12659 2.06756 2.08904 2.08414 2.06503 2.13401 2.07614 2.11702 2.09003 -3.14028 0.00158 0.00025 -3.14107 -3.14154 0.00037 0.00169 -3.13958 0.00085 -3.14105 -3.14102 0.00027 3.14116 -0.00024 -0.00017 -3.14157 3.14110 -0.00029 -0.00019 -3.14158 -3.14148 -0.00001 -0.00009 3.14138 0.00003 -3.14151 3.14142 -0.00012 3.14155 -0.00010 0.00008 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000633 0.000147 0.006002 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.216342e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 5 5 6 6 7 8 8 9 9 10 11 10 4 4 6 7 15 16 7 8 9 10 12 11 13 11 14 1.4077 1.2919 1.3126 1.4584 1.3745 1.0173 1.0271 1.4426 1.4217 1.4363 1.3892 1.0922 1.397 1.0955 1.4162 1.0937 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-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 2 2 3 7 7 15 4 4 7 5 5 6 6 6 10 7 7 11 1 1 8 9 9 10 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 6 15 16 16 7 8 8 6 9 9 10 12 12 11 13 13 8 11 11 10 14 14 122.0233 119.1158 118.8609 120.3561 117.5711 122.0728 121.7758 116.6849 121.5393 123.1855 120.0316 116.7829 118.583 119.3226 122.0944 121.8806 118.4342 119.6852 119.4052 118.3241 122.2708 118.9434 121.2868 119.7698 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 15 15 16 16 4 4 8 8 4 4 7 7 5 5 6 6 6 6 12 12 7 7 13 13 1 1 8 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 6 9 6 9 5 9 5 9 10 12 10 12 11 13 11 13 1 11 1 11 10 14 10 14 9 14 9 -180.0312 -0.0412 -0.0093 -180.0193 -180.0006 -0.01 -0.0555 -180.065 -0.0277 -180.0185 -180.0172 -0.0081 180.0144 0.0088 0.0044 -180.0012 180.0152 0.0087 0.0063 -180.0002 -180.0022 0.0013 0.0036 180.0071 -0.001 -180.0029 180.0056 0.0037 180.0004 0.0022 -0.003 -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 0 151.07480319999996 AuxInfo=1/0/N:11,9,8,10,7,6,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16FO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5s6;s6;s7;s1s8;s9s10;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 4.923460 0.000000 5.906145 2.195212 0.000000 4.794453 1.253178 1.253263 0.000000 5.542450 4.113751 2.488201 2.861378 0.000000 3.638336 2.305900 2.306049 1.423165 2.445368 0.000000 4.129303 3.579142 2.751532 2.454664 1.413343 1.394833 0.000000 2.368246 2.703673 3.560258 2.426218 3.716646 1.394935 2.415964 0.000000 3.638279 4.721900 4.145036 3.726471 2.418366 2.416031 1.394909 2.789752 0.000000 1.339592 4.098147 4.720692 3.707680 4.202880 2.415992 2.789712 1.394779 2.416018 0.000000 2.368211 4.928202 4.953495 4.212621 3.698825 2.789649 2.415893 2.415830 1.394837 1.394820 0.000000 2.577544 2.427743 3.929255 2.682365 4.619202 2.178952 3.415969 1.087018 3.876140 2.129921 3.384870 0.000000 4.511285 5.694030 4.822638 4.614280 2.651924 3.406511 2.163457 3.876770 1.087095 3.395736 2.146426 4.962965 0.000000 2.616214 5.990025 6.019148 5.298661 4.570776 3.875713 3.400318 3.399793 2.154362 2.153657 1.086064 4.275046 2.468802 0.000000 6.088446 5.124952 3.436749 3.873009 1.011992 3.349586 2.101412 4.514599 2.602586 4.768559 3.991838 5.486281 2.399548 4.688696 0.000000 6.148756 3.777924 1.790484 2.566357 1.008519 2.690890 2.127978 4.076054 3.344923 4.824310 4.534376 4.819508 3.659158 5.473444 1.738773 0.000000 1.8720669 0.9054709 0.6102895 -10.00573 -9.99109 -9.97511 -9.94254 -9.93874 -9.93841 -1.15212 -1.14771 -0.97914 -0.87421 -0.81454 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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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13092 0.86136 1.02468 0.90676 1.23104 1.31530 1.39816 0.37718 0.42407 0.49522 1.13266 0.85890 0.98425 0.92274 1.37129 0.89756 1.05566 0.43968 0.17602 0.36571 1.13259 0.85898 0.97462 0.92619 1.08154 1.19546 1.07342 0.28712 0.32952 0.39328 1.15950 0.83054 0.89518 0.58141 1.00854 0.97238 0.99545 0.16479 0.05276 0.30271 1.15909 0.83130 0.81901 0.76746 0.99608 0.96781 1.17609 0.22585 0.20399 0.54072 1.17417 0.81399 0.76176 0.27735 0.82603 0.92445 0.90637 -0.05755 -0.14346 0.22580 1.17438 0.81399 0.77062 0.30509 0.89703 0.90270 0.78777 -0.05894 -0.13314 0.17090 1.17428 0.81409 0.75020 0.56647 0.90752 0.97350 0.77373 0.14249 0.18605 0.22525 1.17427 0.81414 0.74822 0.52633 0.90507 0.94471 0.80753 0.02045 0.14903 0.25065 1.17435 0.81407 0.77666 0.25057 0.80974 0.87355 0.86655 -0.01638 -0.08859 0.19232 1.17435 0.81410 0.75613 0.53863 0.96016 0.91493 0.75962 0.14762 0.06932 0.23710 0.50433 0.18726 0.51543 0.24161 0.51338 0.22264 0.49971 0.19879 0.47564 0.15059 -2.1658 -4.9100 0.0029 5.3665 -70.6924 -55.2121 -63.5136 -3.1528 0.0060 -0.0067 -7.5530 7.9273 -0.3743 -3.1528 0.0060 -0.0067 -25.2609 -32.1139 -0.0008 -3.3971 -30.2280 0.0086 1.1657 8.9879 0.0182 -0.0142 -1326.3785 -591.9482 -60.9538 4.5824 0.0159 -48.7769 -0.0329 0.0033 -0.0027 -323.5535 -217.6565 -135.5382 -0.0237 0.0343 0.8236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.07480319999996 AuxInfo=1/0/N:11,9,8,10,7,6,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16FO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5s6;s6;s7;s1s8;s9s10;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 4.975919 0.000000 6.044992 2.278284 0.000000 4.866333 1.291922 1.312644 0.000000 5.622530 4.253584 2.626933 2.964303 0.000000 3.707481 2.372701 2.387090 1.458439 2.478101 0.000000 4.248553 3.694619 2.852743 2.534575 1.374484 1.442616 0.000000 2.414934 2.729206 3.648503 2.451670 3.770228 1.421722 2.499625 0.000000 3.698409 4.824007 4.282850 3.811579 2.434810 2.451844 1.436319 2.834395 0.000000 1.407710 4.118259 4.800682 3.725645 4.215177 2.416835 2.840991 1.389215 2.423222 0.000000 2.424676 5.007035 5.081896 4.283193 3.719874 2.826013 2.476685 2.456918 1.396962 1.416206 0.000000 2.677641 2.359957 3.943651 2.635008 4.649941 2.175994 3.480022 1.092159 3.926479 2.176006 3.454701 0.000000 4.582007 5.806152 4.962191 4.705958 2.655505 3.445175 2.182060 3.929839 1.095451 3.419100 2.160378 5.021930 0.000000 2.643098 6.067044 6.160957 5.376123 4.608700 3.919491 3.472596 3.436109 2.175940 2.177169 1.093737 4.345709 2.507526 0.000000 6.180153 5.270112 3.573856 3.981431 1.017267 3.394191 2.082614 4.580794 2.632947 4.796826 4.024679 5.532894 2.414033 4.741428 0.000000 6.184924 3.850527 1.848615 2.590025 1.027054 2.656121 2.061753 4.068675 3.352246 4.791726 4.533900 4.773951 3.676457 5.495849 1.788639 0.000000 1.7687172 0.8798764 0.5875770 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 15471 LenC2= 2765 LenP2D= 10143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.20D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -590.381249763940 -590.464138123493 -0.082888359553 -590.555946665961 -0.091808542468 -589.167950228661 1.387996437300 -590.517266990375 -1.349316761714 -590.650368637962 -0.133101647586 -590.654175187911 -0.003806549950 -590.655745679859 -0.001570491947 -590.656691386537 -0.000945706679 -590.656826469610 -0.000135083073 -590.656827628590 -0.000001158980 -590.656879999216 -0.000052370626 -590.656879930160 0.000000069056 -590.656880143858 -0.000000213698 -590.656880192516 -0.000000048658 -590.656880206356 -0.000000013839 -590.656880206547 -0.000000000191 -590.656880206584 -0.000000000036 -590.656880206626 -0.000000000043 -590.656880206627 -0.000000000001 -590.656880207 20 5.888751166981e+02 -2.582801012761e+03 8.046756076120e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27387294. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.52097307e-01 -1.93174861e+00 1.14325084e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.038702407 0.029707981 -0.000003771 0.002055976 0.052720316 -0.000034136 0.055377590 -0.032551464 0.000008205 -0.026619088 0.005046152 0.000057749 -0.029490946 -0.003425295 0.000044933 -0.012273957 0.010622542 -0.000017129 0.054275218 -0.046444596 -0.000029636 -0.018981613 0.017865897 -0.000010220 -0.023553042 -0.001847866 -0.000015120 0.043436384 -0.017824491 0.000005385 -0.008019618 -0.015768808 0.000013030 0.006098008 0.003787439 0.000004050 0.001117214 -0.004738943 -0.000000296 -0.005955127 -0.001511775 0.000001884 -0.004800665 -0.005357336 -0.000009358 0.006036074 0.009720246 -0.000015570 0.055377590 0.020576566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.674046737804 -590.674110252629 -0.000063514825 -590.674041753041 0.000068499588 -590.674114400743 -0.000072647703 -590.674120282476 -0.000005881733 -590.674120344304 -0.000000061828 -590.674120406661 -0.000000062357 -590.674120407239 -0.000000000578 -590.674120407390 -0.000000000151 -590.674120407415 -0.000000000025 -590.674120407432 -0.000000000017 -590.674120407 11 5.880789978367e+02 -2.558450542895e+03 7.930779214148e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27386140. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 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 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 -24.286890 -18.799687 -18.797937 -14.211250 -14.041739 -10.007947 -10.003144 -9.985690 -9.950588 -9.946433 -9.944372 -1.115567 -1.105202 -0.949507 -0.884161 -0.813108 -0.756396 -0.703951 -0.656564 -0.596630 -0.567348 -0.522056 -0.502832 -0.494458 -0.468780 -0.465427 -0.457917 -0.425839 -0.423681 -0.407387 -0.397981 -0.368748 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1.568092 2.075487 1.476246 1.607226 2.395594 1.655443 1.875610 2.275984 2.079223 1.353442 1.978985 1.778548 1.619266 1.760349 2.798944 1.800390 1.506835 2.231940 2.399006 2.588604 1.783788 2.391414 1.674711 1.913913 2.659818 1.593746 3.020821 1.996331 1.683980 1.554262 1.509288 1.937414 2.000927 1.854239 2.301903 1.354001 1.676198 2.496030 1.272252 1.164616 1.357308 1.645498 1.455866 1.760377 2.105012 2.079864 2.249095 1.514715 2.514517 1.509599 2.301725 2.157124 1.983097 2.447351 1.649249 1.946899 2.051620 2.312801 2.641684 1.957113 2.893262 2.780517 2.252264 2.371158 2.670277 2.457002 2.418956 2.331900 2.601329 2.601102 2.761942 2.888732 3.378286 2.575666 2.958022 2.947392 2.943317 3.011073 3.016657 2.887615 3.050326 2.665145 2.797589 2.742406 3.183409 3.717315 3.494666 4.917895 5.362360 6.407463 57.412402 57.408443 57.402703 57.398952 57.397376 57.382382 80.066028 80.071251 105.851569 105.839067 135.434694 5.880789978367D+02 PT556.300S Thu Jun 1 18:53:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O O N N C C C C C C H H H H H -0.164696 -0.204465 -0.252711 0.036733 -0.687397 0.291090 0.369607 -0.513577 -0.340400 0.347173 -0.371971 0.308414 0.242954 0.263985 0.301498 0.373762 0.00000 -10.00795 -10.00314 -9.98569 -9.95059 -9.94643 -9.94437 -1.11557 -1.10520 -0.94951 -0.88416 -0.81311 -0.75640 -0.70395 -0.65656 -0.59663 -0.56735 -0.52206 -0.50283 -0.49446 -0.46878 -0.46543 -0.45792 -0.42584 -0.42368 -0.40739 -0.39798 -0.36875 -0.36808 -0.33085 -0.29949 -0.27127 -0.26551 -0.26039 -0.24085 -0.21128 -0.13802 -0.06339 -0.04526 0.02569 0.04240 0.07229 0.07618 0.08544 0.12604 0.13037 0.13697 0.14980 0.16587 0.18851 0.21555 0.23699 0.24028 0.24110 0.26495 0.30205 0.30530 0.30860 0.33096 0.33509 0.34502 0.35757 0.36300 0.36773 0.37743 0.38189 0.40240 0.42118 0.45785 0.46369 0.47898 0.48105 0.52530 0.54697 0.56587 0.58190 0.59099 0.61546 0.65427 0.67049 0.68055 0.68992 0.72405 0.77005 0.81445 0.84997 0.86770 0.88236 0.92489 0.93115 0.95375 0.97371 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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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13099 0.86132 1.02627 0.91747 1.21020 1.30592 1.39946 0.39797 0.44241 0.50724 1.13276 0.85883 0.99038 0.93369 1.36499 0.86685 1.05602 0.44825 0.18314 0.37535 1.13272 0.85891 0.98234 0.94069 1.03822 1.18092 1.07885 0.29482 0.35262 0.40900 1.15965 0.83050 0.89117 0.64877 0.98372 0.95153 0.97661 0.15864 0.05983 0.31493 1.15908 0.83130 0.81976 0.76635 1.00324 0.97564 1.16663 0.22369 0.19596 0.51657 1.17428 0.81406 0.75738 0.35176 0.80424 0.89628 0.89870 -0.06512 -0.15195 0.24006 1.17442 0.81404 0.76992 0.32033 0.89672 0.89071 0.77477 -0.04955 -0.12000 0.17377 1.17431 0.81410 0.75111 0.57562 0.89984 0.96983 0.77139 0.14945 0.16850 0.22449 1.17432 0.81417 0.74811 0.53543 0.89018 0.93663 0.80512 0.01290 0.14907 0.26043 1.17446 0.81405 0.77501 0.31301 0.78831 0.85501 0.86220 -0.03145 -0.11149 0.20050 1.17439 0.81412 0.75680 0.54919 0.95781 0.90508 0.75452 0.13664 0.07057 0.23338 0.49939 0.18975 0.51262 0.25214 0.50846 0.22822 0.49322 0.19195 0.46575 0.16439 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O O N N C C C C C C H H H H H -0.199263 -0.210262 -0.269093 0.024632 -0.658219 0.280304 0.354882 -0.498622 -0.326365 0.360384 -0.352502 0.310867 0.235241 0.263325 0.314830 0.369861 0.00000 -7.58165597e-01 -2.17745480e+00 -8.11289266e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9271 -5.5345 -0.0021 5.8604 -72.5373 -54.4078 -64.0248 -3.0145 -0.0093 0.0042 -8.8807 9.2488 -0.3682 -3.0145 -0.0093 0.0042 -26.7845 -37.8629 -0.0240 -1.6783 -34.0029 -0.0302 1.0460 8.3577 -0.0063 0.0109 -1384.4229 -613.7682 -61.8354 5.8648 -0.1530 -57.2461 0.0322 -0.0694 0.0372 -337.9415 -225.2603 -141.6026 0.0398 -0.0356 -1.2828 0 -590.6741204 7.207E-9 2.29E-4 -6.6025721,6.8762828,-0.2737107,-2.2412261,-0.0068829,0.0031164 C01 [X(C6H5F1N2O2)] -0.7581656 -2.1774548 -0.0008113 @ 0.000273020 -0.000170743 -0.000001584 -0.000272160 -0.000233733 0.000029257 0.000332146 -0.000624998 -0.000004832 -0.000505835 0.000627622 -0.000064832 0.000201589 0.000333493 -0.000026589 0.000690961 0.000035990 0.000021118 -0.000148991 0.000051910 -0.000005332 -0.000128088 -0.000222202 0.000004201 0.000104469 -0.000177475 -0.000000786 -0.000213756 0.000446324 0.000001575 0.000084106 -0.000123304 0.000003097 -0.000034562 0.000148173 -0.000001813 -0.000027857 0.000027634 0.000000623 -0.000064927 -0.000011511 0.000000509 -0.000054553 -0.000067211 -0.000005041 -0.000235561 -0.000039967 0.000050430 151.07480319999996 AuxInfo=1/0/N:11,9,8,10,7,6,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16FO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5s6;s6;s7;s1s8;s9s10;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000067769 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.07480319999996 0 1 AuxInfo=1/0/N:11,9,8,10,7,6,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16FO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5s6;s6;s7;s1s8;s9s10;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26838.inp" -scrdir="/scratch/" chk=000067769-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 000067769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 16 16 14 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 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 (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| 0.000658 0.000228 0.002267 0.000825 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.242246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 586.6195226519 120 284 120 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.07480319999996 AuxInfo=1/0/N:11,9,8,10,7,6,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16FO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5s6;s6;s7;s1s8;s9s10;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 4.975918 0.000000 6.044992 2.278284 0.000000 4.866332 1.291922 1.312644 0.000000 5.622530 4.253583 2.626933 2.964303 0.000000 3.707481 2.372700 2.387089 1.458439 2.478100 0.000000 4.248553 3.694619 2.852743 2.534575 1.374483 1.442616 0.000000 2.414934 2.729206 3.648504 2.451670 3.770228 1.421723 2.499625 0.000000 3.698408 4.824006 4.282851 3.811579 2.434810 2.451844 1.436319 2.834395 0.000000 1.407710 4.118259 4.800682 3.725645 4.215177 2.416836 2.840991 1.389215 2.423222 0.000000 2.424676 5.007035 5.081896 4.283193 3.719874 2.826014 2.476686 2.456918 1.396962 1.416205 0.000000 2.677641 2.359956 3.943651 2.635008 4.649941 2.175994 3.480022 1.092159 3.926479 2.176007 3.454701 0.000000 4.582008 5.806151 4.962191 4.705957 2.655505 3.445174 2.182060 3.929839 1.095451 3.419099 2.160378 5.021930 0.000000 2.643098 6.067044 6.160958 5.376123 4.608700 3.919492 3.472596 3.436109 2.175940 2.177168 1.093737 4.345709 2.507526 0.000000 6.180153 5.270111 3.573855 3.981431 1.017267 3.394190 2.082613 4.580794 2.632947 4.796825 4.024679 5.532894 2.414033 4.741429 0.000000 6.184924 3.850527 1.848615 2.590025 1.027054 2.656121 2.061753 4.068676 3.352246 4.791726 4.533900 4.773951 3.676456 5.495850 1.788638 0.000000 C6H5FN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.07480319999996 AuxInfo=1/0/N:11,9,8,10,7,6,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16FO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5s6;s6;s7;s1s8;s9s10;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 1.7687175 0.8798764 0.5875770 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= 2926 NPrTT= 15471 LenC2= 2765 LenP2D= 10143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.20D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -590.389290700522 -590.481335162524 -0.092044462001 -590.607771652711 -0.126436490187 -590.001627259709 0.606144393002 -590.577132565676 -0.575505305967 -590.586745589986 -0.009613024310 -590.671376384858 -0.084630794872 -590.673361482918 -0.001985098060 -590.674063802566 -0.000702319648 -590.674098742023 -0.000034939457 -590.674124525280 -0.000025783256 -590.674124010959 0.000000514320 -590.674124640786 -0.000000629826 -590.674124723226 -0.000000082440 -590.674124791062 -0.000000067836 -590.674124795158 -0.000000004095 -590.674124795445 -0.000000000288 -590.674124795495 -0.000000000049 -590.674124795503 -0.000000000008 -590.674124796 19 5.880790015806e+02 -2.558450632050e+03 7.930779830224e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27386336. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27376631. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.27D-15 1.96D-09 XBig12= 6.41D+02 1.81D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.27D-15 1.96D-09 XBig12= 3.00D+02 3.12D+00. 48 vectors produced by pass 2 Test12= 6.27D-15 1.96D-09 XBig12= 1.36D+00 1.47D-01. 48 vectors produced by pass 3 Test12= 6.27D-15 1.96D-09 XBig12= 1.13D-03 5.62D-03. 44 vectors produced by pass 4 Test12= 6.27D-15 1.96D-09 XBig12= 3.50D-07 9.99D-05. 10 vectors produced by pass 5 Test12= 6.27D-15 1.96D-09 XBig12= 3.52D-11 7.88D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.96D-09 XBig12= 3.65D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 248 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.273 -4.342 117.708 -0.011 -0.011 34.284 294.046 -5.021 344.204 -0.044 -0.062 48.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT407.600S Thu Jun 1 18:56:02 2017 -24.28689 -18.79968 -18.79794 -14.21125 -14.04174 -10.00795 -10.00315 -9.98569 -9.95059 -9.94644 -9.94437 -1.11557 -1.10520 -0.94951 -0.88416 -0.81311 -0.75639 -0.70395 -0.65656 -0.59663 -0.56735 -0.52206 -0.50283 -0.49446 -0.46878 -0.46543 -0.45792 -0.42584 -0.42368 -0.40739 -0.39798 -0.36875 -0.36808 -0.33085 -0.29949 -0.27127 -0.26551 -0.26039 -0.24085 -0.21128 -0.13802 -0.06338 -0.04526 0.02568 0.04240 0.07229 0.07618 0.08544 0.12604 0.13037 0.13697 0.14980 0.16587 0.18851 0.21553 0.23699 0.24028 0.24114 0.26495 0.30203 0.30531 0.30860 0.33095 0.33510 0.34501 0.35756 0.36301 0.36773 0.37742 0.38189 0.40239 0.42118 0.45785 0.46368 0.47898 0.48105 0.52530 0.54697 0.56586 0.58190 0.59098 0.61543 0.65427 0.67050 0.68054 0.68991 0.72406 0.77006 0.81444 0.84997 0.86770 0.88236 0.92489 0.93117 0.95376 0.97371 0.99128 1.02243 1.06821 1.08738 1.13861 1.19538 1.27038 1.36210 1.38116 1.42139 1.55851 1.73022 1.92439 22.20469 22.48261 22.53562 22.61166 22.63326 22.72515 31.34374 31.46550 41.45269 41.54952 52.97815 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O O N N C C C C C C H H H H H -0.199263 -0.210260 -0.269099 0.024620 -0.658200 0.280399 0.354795 -0.498671 -0.326382 0.360381 -0.352468 0.310889 0.235250 0.263318 0.314834 0.369857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F O O N N C C C C C C -0.199263 -0.210260 -0.269099 0.024620 0.026490 0.280399 0.354795 -0.187783 -0.091132 0.360381 -0.089149 0.00000 -6.69803201e-01 2.20626691e+00 8.11310930e-04 1.25272938e+02 -4.34239100e+00 1.17708091e+02 -1.06704610e-02 -1.12106739e-02 3.42844746e+01 -6.8999 -2.9990 -0.0012 -0.0009 -0.0002 4.8560 78.7511 135.7183 170.7134 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 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 78.7502 135.7135 170.7124 230.7399 346.8645 353.1220 390.8194 395.2628 426.7364 449.1692 489.0736 534.3722 538.6339 663.3398 663.8851 711.6882 732.9635 735.2688 785.5693 810.5874 899.9565 908.6748 941.4387 1026.5065 1057.8765 1151.6759 1179.4885 1190.4597 1259.9519 1329.4911 1334.6533 1408.5562 1440.3187 1507.3458 1564.0365 1589.1936 1642.5627 3143.9472 3180.2407 3196.4666 3407.7122 3644.4897 11.2011 5.4022 6.9279 13.3325 5.5669 4.4441 7.0010 8.2536 3.3724 9.4142 1.2355 4.4338 3.0095 5.3917 7.8299 2.4424 10.9317 1.5194 5.1356 1.4917 1.4121 6.0169 1.3256 1.7742 2.0181 1.3589 2.8559 5.4679 1.6423 6.4060 3.1829 4.7227 4.9029 3.3945 1.9491 2.6415 6.6611 1.0896 1.0964 1.0926 1.0542 1.0957 0.0409 0.0586 0.1190 0.4182 0.3946 0.3265 0.6300 0.7597 0.3618 1.1191 0.1741 0.7460 0.5144 1.3978 2.0333 0.7289 3.4602 0.4840 1.8673 0.5775 0.6738 2.9271 0.6922 1.1015 1.3307 1.0620 2.3409 4.5657 1.5361 6.6713 3.3405 5.5206 5.9927 4.5441 2.8091 3.9305 10.5886 6.3454 6.5337 6.5772 7.2131 8.5748 0.1497 0.2924 0.0075 3.7897 3.1206 3.4989 1.0934 2.1428 13.6126 4.9715 96.2835 1.2199 64.2509 2.0247 5.3990 28.5780 24.7999 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