Gaussian 09 GINC-KIMIK2029 CBGUSER 000246375 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.07600639999993 0 1 AuxInfo=1/0/N:11,13,8,10,12,9,14,1,2,7,3,4,5,6/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1/rA:17FFOO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;;s7;s1s8;s8;s2s9s11;s9s10;s3s4s8;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31572.inp" -scrdir="/scratch/" chk=000246375.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 7 8 8 8 9 9 10 11 11 13 10 12 14 17 14 7 7 9 10 11 14 12 13 13 12 15 16 1.3274 1.3265 1.3761 0.9993 1.2049 1.2161 1.2136 1.4901 1.4085 1.3997 1.4878 1.4053 1.3995 1.3979 1.3995 1.0993 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 10 10 11 7 7 12 1 1 8 8 8 12 2 2 9 9 9 10 3 3 4 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 6 9 9 11 14 14 12 13 13 8 13 13 12 15 15 9 11 11 10 16 16 4 8 8 112.1802 126.4806 116.9449 116.5743 119.0381 119.9675 120.9944 120.5112 119.6264 119.8624 119.0688 118.4613 122.4699 118.7914 119.9776 121.231 119.0672 119.1817 121.7511 118.0871 120.1032 121.8097 120.4705 110.3533 129.1762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 5 5 6 6 11 11 14 14 10 10 14 14 10 10 11 11 7 7 13 13 7 7 12 12 1 1 8 8 8 8 15 15 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 12 12 12 12 4 8 12 13 12 13 1 13 1 13 12 15 12 15 3 4 3 4 2 11 2 11 10 16 10 16 9 16 9 16 2 9 2 9 0.0362 179.9591 179.9189 -0.0829 0.0451 -179.9566 179.9981 0.0018 0.0008 -179.9955 -0.0017 -179.9978 179.9955 -0.0006 -179.973 -0.0587 0.0298 179.9441 -0.0039 179.9975 179.9979 -0.0008 -179.9975 0.0048 0.0008 -179.9969 -179.9977 0.0 -0.0013 179.9963 -179.9974 0.0012 -0.0013 179.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 4095 NPrTT= 22039 LenC2= 3709 LenP2D= 13169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.05D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00499 0.00927 0.01559 0.01695 0.02005 0.02022 0.02044 0.02049 0.02064 0.02094 0.02100 0.02107 0.05960 0.09728 0.15337 0.15888 0.16004 0.16706 0.21533 0.23430 0.24576 0.24986 0.25000 0.25000 0.25005 0.25156 0.25903 0.32149 0.33093 0.33838 0.34197 0.36261 0.41889 0.42502 0.44412 0.45528 0.46748 0.47868 0.49341 0.50321 0.53944 0.60158 0.81704 0.97313 1.01335 RFO step: Lambda=-9.47701927D-07. 1 2 0.00060863 0.00000035 0.00000095 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.62842 2.62425 2.65241 1.87917 2.35846 2.44020 2.42806 2.81367 2.68589 2.67598 2.82548 2.68243 2.66615 2.64659 2.65036 2.06345 2.06485 1.90514 2.17498 2.04002 2.06818 2.04992 2.13200 2.10127 2.15315 2.04818 2.08186 2.10785 2.04324 2.13209 2.11342 2.08572 2.08404 2.13654 2.04432 2.10232 2.08675 2.08446 2.11198 2.13586 1.93201 2.21532 -0.00092 -3.14058 -3.14154 0.00009 0.00028 -3.14127 3.14156 -0.00003 -0.00004 3.14154 0.00004 -3.14158 -3.14154 0.00003 3.14043 0.00088 -0.00118 -3.14073 0.00003 -3.14158 3.14158 -0.00003 3.14159 -0.00002 0.00003 -3.14158 3.14159 0.00001 0.00000 -3.14158 3.14157 -0.00001 0.00000 -3.14158 -0.00002 0.00005 0.00004 0.00005 -0.00002 0.00021 0.00018 0.00022 -0.00004 -0.00029 -0.00007 -0.00007 -0.00038 -0.00012 -0.00013 0.00012 0.00013 -0.00003 -0.00004 -0.00004 0.00008 0.00003 -0.00003 0.00000 0.00012 -0.00022 0.00010 0.00007 -0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00013 -0.00004 -0.00008 -0.00001 0.00000 0.00001 0.00004 0.00003 -0.00008 0.00005 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 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 0.00000 0.00000 0.00000 0.00025 0.00041 0.00005 0.00016 0.00015 0.00002 0.00017 0.00113 -0.00012 -0.00028 -0.00052 -0.00043 -0.00062 -0.00002 -0.00014 0.00022 0.00017 -0.00046 0.00002 -0.00014 0.00012 0.00008 0.00003 -0.00010 0.00000 -0.00066 0.00066 0.00017 -0.00017 0.00000 0.00001 -0.00008 0.00007 0.00045 -0.00010 -0.00035 -0.00039 0.00015 0.00024 -0.00024 0.00036 -0.00013 0.00090 -0.00100 0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00004 0.00003 0.00004 -0.00004 -0.00001 -0.00004 -0.00002 0.00103 -0.00097 0.00104 -0.00096 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00023 -0.00022 0.00007 -0.00004 -0.00009 0.00011 -0.00002 0.00004 0.00005 -0.00027 0.00026 0.00011 -0.00021 -0.00015 -0.00010 0.00010 0.00015 0.00019 -0.00008 0.00011 -0.00003 0.00006 -0.00014 0.00007 0.00017 -0.00006 -0.00011 0.00012 0.00009 -0.00020 0.00009 0.00005 -0.00014 0.00001 0.00006 -0.00007 0.00024 -0.00009 -0.00015 0.00029 -0.00012 -0.00017 0.00001 -0.00001 0.00012 0.00010 -0.00009 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00019 0.00012 0.00012 0.00005 0.00013 0.00015 0.00117 -0.00007 -0.00055 -0.00026 -0.00032 -0.00083 -0.00017 -0.00024 0.00032 0.00032 -0.00027 -0.00006 -0.00003 0.00009 0.00014 -0.00011 -0.00003 0.00018 -0.00072 0.00054 0.00028 -0.00008 -0.00020 0.00009 -0.00003 -0.00006 0.00046 -0.00004 -0.00042 -0.00015 0.00006 0.00009 0.00006 0.00024 -0.00029 0.00091 -0.00101 0.00013 0.00010 -0.00011 -0.00015 0.00003 0.00003 0.00003 0.00004 -0.00004 -0.00002 -0.00005 -0.00002 0.00106 -0.00096 0.00107 -0.00096 0.00000 -0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 2.62844 2.62444 2.65253 1.87929 2.35851 2.44033 2.42821 2.81485 2.68582 2.67543 2.82522 2.68210 2.66532 2.64641 2.65012 2.06377 2.06517 1.90487 2.17492 2.03999 2.06827 2.05006 2.13189 2.10124 2.15332 2.04746 2.08240 2.10813 2.04316 2.13189 2.11351 2.08569 2.08398 2.13700 2.04428 2.10190 2.08660 2.08452 2.11207 2.13592 1.93225 2.21502 -0.00001 -3.14159 -3.14141 0.00019 0.00017 -3.14142 3.14159 0.00000 -0.00002 3.14158 0.00000 3.14159 -3.14158 0.00001 3.14150 -0.00008 -0.00011 3.14150 0.00002 -3.14159 -3.14157 0.00000 3.14158 -0.00001 -0.00001 3.14158 -3.14158 0.00001 0.00000 -3.14159 3.14157 0.00000 -0.00002 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000380 0.000088 0.002307 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.777523e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 5 6 7 8 8 8 9 9 10 11 11 13 10 12 14 17 14 7 7 9 10 11 14 12 13 13 12 15 16 1.3909 1.3887 1.4036 0.9944 1.248 1.2913 1.2849 1.4889 1.4213 1.4161 1.4952 1.4195 1.4109 1.4005 1.4025 1.0919 1.0927 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 14 5 5 6 10 10 11 7 7 12 1 1 8 8 8 12 2 2 9 9 9 10 3 3 4 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 6 9 9 11 14 14 12 13 13 8 13 13 12 15 15 9 11 11 10 16 16 4 8 8 109.1562 124.6173 116.8846 118.4981 117.4517 122.1545 120.3938 123.3662 117.352 119.2818 120.7709 117.0691 122.16 121.0901 119.5031 119.4068 122.4148 117.1309 120.4543 119.5621 119.4305 121.0075 122.3756 110.6958 126.9284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 17 17 5 5 6 6 11 11 14 14 10 10 14 14 10 10 11 11 7 7 13 13 7 7 12 12 1 1 8 8 8 8 15 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 14 14 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 12 12 12 4 8 12 13 12 13 1 13 1 13 12 15 12 15 3 4 3 4 2 11 2 11 10 16 10 16 9 16 9 16 2 9 2 -0.0526 -179.942 -179.9969 0.0052 0.0162 -179.9817 179.9983 -0.0019 -0.0025 179.9973 0.0023 180.0008 -179.9969 0.0016 179.9335 0.0503 -0.0674 180.0495 0.0015 -179.9994 -180.0007 -0.0015 179.9998 -0.0011 0.0019 180.0009 -180.0004 0.0006 -0.0001 -179.9992 179.9986 -0.0006 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|-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 = 0.0|-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 0 200.07600639999993 AuxInfo=1/0/N:11,13,8,10,12,9,14,1,2,7,3,4,5,6/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1/rA:17FFOO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;;s7;s1s8;s8;s2s9s11;s9s10;s3s4s8;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.411246 0.000000 4.154639 4.877700 0.000000 2.679544 5.992844 2.242125 0.000000 4.952990 4.020411 7.241203 7.088766 0.000000 5.878817 2.432297 6.837095 7.363951 2.169520 0.000000 4.839979 2.809128 6.421351 6.603892 1.216097 1.213641 0.000000 2.358498 3.617723 2.351946 2.435226 4.980425 4.960023 4.303437 0.000000 3.605601 2.355005 4.970377 5.133407 2.311218 2.304681 1.490145 2.813344 0.000000 1.327370 4.083877 3.664861 2.966370 4.131513 4.703268 3.768526 1.408501 2.398909 0.000000 3.626469 2.351302 2.688759 3.656888 4.760351 4.148685 3.810587 1.399684 2.450227 2.420092 0.000000 4.084767 1.326513 4.088258 4.838193 3.585339 2.749442 2.514358 2.409277 1.405350 2.757397 1.399509 0.000000 2.341939 3.629801 4.811411 4.362958 2.736214 3.567050 2.498156 2.460114 1.399450 1.397919 2.838723 2.427344 0.000000 2.799566 4.864508 1.376133 1.204892 6.434723 6.425511 5.790966 1.487837 4.300821 2.508206 2.513476 3.784768 3.809878 0.000000 4.522532 2.625352 2.323201 3.938941 5.732552 4.824173 4.695938 2.169156 3.449230 3.420425 1.099310 2.182314 3.938033 2.734297 0.000000 2.620629 4.522193 5.802799 5.059174 2.432612 3.909716 2.709708 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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 1.13094 0.86131 1.02832 0.90583 1.33282 1.22425 1.38528 0.41147 0.35817 0.48293 1.13095 0.86129 1.02897 0.90691 1.33356 1.22428 1.38321 0.40656 0.35908 0.48362 1.13229 0.85947 0.94722 0.88132 1.08663 1.11511 1.26798 0.31443 0.32584 0.51729 1.13247 0.85917 0.97712 0.83474 1.19005 1.20896 1.00590 0.29219 0.32186 0.35107 1.13260 0.85891 0.98339 0.90570 1.31926 0.98086 1.04938 0.39358 0.19474 0.35113 1.13262 0.85887 0.98685 0.90585 1.25716 1.05926 1.02881 0.34251 0.22788 0.34229 1.15949 0.83053 0.90149 0.54733 1.02001 0.97420 0.99422 0.19463 0.04165 0.28999 1.17428 0.81393 0.75484 0.44889 0.90194 0.92353 0.81385 -0.03366 -0.16116 0.24591 1.17432 0.81395 0.76470 0.37161 0.80035 0.94365 0.85545 -0.02548 -0.13985 0.23464 1.17438 0.81385 0.78084 0.28303 0.89136 0.80633 0.84032 0.02031 -0.03709 0.17000 1.17432 0.81400 0.75001 0.59873 0.90839 0.96586 0.76331 0.02913 0.18626 0.21649 1.17436 0.81390 0.78189 0.24528 0.89917 0.79988 0.84671 0.01117 -0.02222 0.17303 1.17430 0.81405 0.75011 0.57991 0.91231 0.96041 0.77398 0.14267 0.17046 0.21948 1.17451 0.81391 0.80595 0.16848 0.92969 0.81139 0.75446 0.14388 0.09809 0.15927 0.49785 0.18404 0.49538 0.18909 0.46443 0.13718 -3.2244 -1.7619 0.0016 3.6744 -90.7849 -79.4060 -74.8461 12.4013 0.0069 0.0020 -9.1059 2.2730 6.8329 12.4013 0.0069 0.0020 -86.1442 -1.1353 0.0106 -12.7301 -51.1408 0.0291 4.5445 1.5875 0.0096 0.0147 -2671.9840 -766.3992 -67.0625 169.9398 0.0111 -5.6437 0.0139 -0.0522 0.0062 -576.7917 -420.0371 -140.8413 0.0066 -0.0242 -16.1363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.07600639999993 AuxInfo=1/0/N:11,13,8,10,12,9,14,1,2,7,3,4,5,6/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1/rA:17FFOO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;;s7;s1s8;s8;s2s9s11;s9s10;s3s4s8;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.574498 0.000000 4.309292 4.870643 0.000000 2.773936 6.076944 2.324585 0.000000 4.914130 4.266472 7.318777 7.128017 0.000000 6.007694 2.664534 6.992615 7.531816 2.281110 0.000000 4.856557 2.983623 6.473831 6.656125 1.291300 1.284873 0.000000 2.444899 3.694834 2.385158 2.456722 5.027038 5.110631 4.341083 0.000000 3.678348 2.461038 5.012995 5.199461 2.371329 2.386084 1.488931 2.853231 0.000000 1.390901 4.183819 3.725785 3.008491 4.123481 4.812024 3.770462 1.421313 2.429341 0.000000 3.710940 2.381564 2.709215 3.700652 4.820098 4.283402 3.835735 1.416067 2.449502 2.425091 0.000000 4.186463 1.388691 4.110748 4.903454 3.688555 2.883228 2.560593 2.454264 1.419479 2.796177 1.402509 0.000000 2.380956 3.730813 4.851786 4.406774 2.722969 3.638560 2.477458 2.469953 1.410865 1.400513 2.820487 2.442237 0.000000 2.929502 4.906340 1.403595 1.248042 6.488402 6.580086 5.836229 1.495180 4.348377 2.552977 2.526508 3.820354 3.845291 0.000000 4.608118 2.587635 2.322363 3.979441 5.794369 4.951097 4.716661 2.172675 3.434485 3.420277 1.091929 2.159453 3.912372 2.731446 0.000000 2.613859 4.622049 5.840947 5.094495 2.352927 3.936502 2.657859 3.460736 2.167825 2.175324 3.913148 3.431542 1.092671 4.727077 5.005015 0.000000 4.854094 5.845926 0.994415 2.400934 8.251015 7.985383 7.444222 3.250607 5.973374 4.494274 3.702291 5.104352 5.713249 1.968492 3.274469 6.654842 0.000000 1.3054880 0.4250349 0.3206418 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4095 NPrTT= 22039 LenC2= 3694 LenP2D= 13043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.11D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -822.500672924715 -821.872023267881 0.628649656835 -820.357940119522 1.514083148359 -822.577281385756 -2.219341266234 -822.719119096072 -0.141837710316 -822.732530625699 -0.013411529627 -822.839708212754 -0.107177587055 -822.845596588679 -0.005888375925 -822.847332913172 -0.001736324493 -822.847471716367 -0.000138803196 -822.847481149458 -0.000009433091 -822.847491445120 -0.000010295661 -822.847494307678 -0.000002862559 -822.847496389355 -0.000002081676 -822.847450387988 0.000046001367 -822.847450470551 -0.000000082563 -822.847450489252 -0.000000018701 -822.847450528675 -0.000000039423 -822.847450593263 -0.000000064588 -822.847450595517 -0.000000002255 -822.847450595654 -0.000000000137 -822.847450595684 -0.000000000030 -822.847450595683 0.000000000001 -822.847450596 23 8.205742490227e+02 -3.699089189622e+03 1.174028497615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26857016e+00 -6.93204327e-01 6.14554219e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 -0.027346565 0.045372341 -0.000006540 0.019889032 -0.050766529 0.000006278 -0.003847046 -0.031484494 -0.000044207 -0.043422192 0.057398484 -0.000028500 0.034165461 0.094354115 0.000017866 0.062353116 -0.078047744 0.000066734 -0.076650333 -0.007018265 -0.000185600 -0.007054598 0.000722092 -0.000053689 -0.008625405 0.004557443 0.000092815 0.025419847 -0.026728483 -0.000007514 0.001889939 -0.007325474 -0.000016018 -0.021104637 0.023500208 0.000011440 0.005169846 0.007132919 0.000013179 0.032260494 -0.036667373 0.000138066 0.003485550 0.004443141 0.000001626 -0.002521606 -0.003976472 0.000001058 0.005939097 0.004534090 -0.000006996 0.094354115 0.029061482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.874007319527 -822.874060935252 -0.000053615725 -822.874059661506 0.000001273746 -822.874061156873 -0.000001495367 -822.874061235429 -0.000000078556 -822.874061466382 -0.000000230953 -822.874061476883 -0.000000010501 -822.874061477527 -0.000000000644 -822.874061477559 -0.000000000032 -822.874061477567 -0.000000000008 -822.874061478 10 8.194481197252e+02 -3.660865290327e+03 1.155664234696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.321907 -24.317194 -18.843465 -18.827009 -18.825572 -18.801455 -14.241317 -10.078825 -10.055264 -10.051195 -10.024632 -9.996168 -9.978171 -9.976759 -1.157399 -1.151902 -1.137866 -1.051068 -0.982836 -0.971801 -0.864986 -0.792688 -0.744886 -0.709564 -0.631432 -0.624167 -0.582691 -0.538177 -0.520712 -0.511753 -0.499295 -0.499166 -0.469865 -0.457699 -0.454616 -0.451944 -0.435459 -0.433554 -0.421947 -0.414558 -0.375355 -0.365223 -0.360853 -0.356824 -0.310125 -0.302143 -0.292207 -0.281046 -0.272104 -0.265932 -0.261099 -0.171502 -0.118845 -0.094369 -0.038305 -0.016925 0.006522 0.016437 0.058919 0.063786 0.106405 0.114303 0.126160 0.129021 0.146160 0.161925 0.189207 0.202064 0.203332 0.207965 0.234403 0.245869 0.268595 0.284359 0.299845 0.301607 0.315255 0.324982 0.328992 0.340815 0.342453 0.347594 0.358956 0.369250 0.391171 0.393132 0.434840 0.449506 0.464092 0.474828 0.490590 0.510644 0.520857 0.540560 0.556242 0.568923 0.579527 0.618230 0.625536 0.645466 0.657535 0.675626 0.710883 0.727220 0.755295 0.768791 0.788904 0.798778 0.808735 0.850188 0.874196 0.898409 0.899308 0.908333 0.950187 0.960151 0.982591 1.011828 1.018124 1.060376 1.089921 1.131275 1.195248 1.278302 1.332504 1.359335 1.523571 1.558022 1.684235 1.723316 1.880195 1.944634 22.155014 22.419113 22.471008 22.528453 22.580145 22.631942 22.700560 31.309011 41.420182 41.428180 41.506798 41.532040 52.939520 52.965455 37.167096 37.167144 29.116182 29.116402 29.116601 29.116705 22.046943 15.956991 15.956560 15.956340 15.954416 15.953664 15.952718 15.952992 3.596031 3.649776 2.558914 2.511995 2.820221 2.855099 1.671351 1.834596 1.979844 1.943258 1.937423 1.860277 2.319727 2.004046 2.303760 2.266693 1.671198 2.260663 2.376447 2.323497 1.667018 1.627576 2.296999 2.304987 2.125517 2.010662 2.420693 2.802676 3.050430 2.194909 2.344390 1.503976 2.452114 2.436447 2.016220 2.552024 2.641857 2.356834 2.293175 1.809103 2.245297 2.779954 2.487889 2.054157 2.197813 3.640512 2.581009 1.891449 2.205478 2.066566 2.013076 2.384050 2.758809 1.311312 1.994657 1.220939 1.895057 1.267672 1.723300 1.360366 2.037981 1.957497 2.628806 2.621638 1.448004 1.504808 2.138373 2.063565 2.030451 2.034157 1.740373 1.480761 2.261240 2.897493 1.629009 2.297226 2.729768 1.995878 2.672388 2.921505 2.370992 2.727099 2.466662 2.680936 2.455788 2.464873 2.641728 2.252257 2.363722 2.550136 2.469607 2.604509 2.863741 2.448824 2.804180 2.770992 3.320648 2.871675 3.323162 2.934035 2.907731 2.993597 2.902652 3.023043 2.991763 3.111933 3.165639 2.942989 3.376309 2.787906 3.620841 3.290354 4.882380 4.822662 5.181903 5.398221 6.358035 6.448686 57.410694 57.406730 57.401045 57.407571 57.391596 57.399477 57.383942 80.066683 105.853347 105.852174 105.841560 105.838432 135.436620 135.432366 8.194481197252D+02 PT827.600S 2018-01-29T23:55:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F O O O O N C C C C C C C H H H -0.121323 -0.118428 -0.447557 -0.173525 -0.169559 -0.142099 0.046465 0.117643 0.206667 0.256672 -0.406491 0.276822 -0.497669 0.140354 0.318107 0.315535 0.398385 0.00000 -18.80146 -14.24132 -10.07882 -10.05526 -10.05120 -10.02463 -9.99617 -9.97817 -9.97676 -1.15740 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130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13101 0.86127 1.03090 0.91518 1.33860 1.18542 1.38804 0.43375 0.36914 0.49280 1.13101 0.86126 1.03135 0.91608 1.34538 1.17706 1.38841 0.43335 0.36622 0.49221 1.13235 0.85940 0.95198 0.89184 1.08495 1.09466 1.26828 0.31123 0.33012 0.51704 1.13257 0.85909 0.98217 0.85517 1.18842 1.17559 0.99979 0.31267 0.32620 0.36070 1.13278 0.85880 0.99322 0.93150 1.32423 0.91757 1.04040 0.42259 0.20269 0.36762 1.13280 0.85875 0.99732 0.92964 1.20358 1.05241 1.01973 0.34461 0.26614 0.35507 1.15966 0.83049 0.89510 0.63701 0.99057 0.94925 0.97164 0.17641 0.04586 0.30971 1.17432 0.81395 0.75518 0.46426 0.89854 0.91263 0.80588 -0.05196 -0.16820 0.24353 1.17436 0.81398 0.76453 0.37904 0.79148 0.93499 0.85234 -0.05889 -0.15867 0.23102 1.17448 0.81385 0.77711 0.34355 0.88641 0.77835 0.83061 0.02551 -0.04580 0.17548 1.17434 0.81400 0.75236 0.59727 0.90547 0.96602 0.75825 0.01854 0.18384 0.21867 1.17445 0.81392 0.77734 0.29958 0.89318 0.77088 0.83995 0.02738 -0.03502 0.17736 1.17431 0.81404 0.75293 0.58201 0.91089 0.96103 0.76818 0.13503 0.16853 0.21782 1.17460 0.81393 0.80484 0.21562 0.91354 0.79755 0.73980 0.13871 0.09361 0.16966 0.50070 0.17758 0.49633 0.17958 0.46840 0.13133 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F O O O O N C C C C C C C H H H -0.146101 -0.142323 -0.441856 -0.192362 -0.191389 -0.160056 0.034317 0.151856 0.275808 0.240454 -0.388759 0.260963 -0.484764 0.138139 0.321714 0.324089 0.400271 0.00000 -1.37063366e+00 -7.73195544e-01 1.48215665e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4838 -1.9653 0.0004 3.9999 -91.9443 -80.8752 -75.3975 12.7833 0.0068 0.0009 -9.2053 1.8638 7.3415 12.7833 0.0068 0.0009 -91.6494 -2.0814 -0.0078 -12.6578 -53.5669 -0.0194 4.1093 1.3720 -0.0070 -0.0124 -2751.8007 -829.6131 -67.7932 167.2135 0.2458 -8.0548 -0.0053 0.0422 -0.0109 -597.0856 -432.5229 -149.8384 0.0624 0.0462 -17.2739 0 -822.8740615 5.485E-9 1.385E-4 -6.8439165,1.3856965,5.45822,9.5040432,0.0050562,0.000698 C01 [X(C7H3F2N1O4)] -1.3706337 -0.7731955 0.0001482 @ 0.000039228 0.000001925 0.000002438 -0.000029478 -0.000079116 0.000000831 0.000055295 -0.000052294 0.000065806 0.000048361 0.000026829 0.000088512 0.000068036 0.000197220 0.000009968 0.000146330 -0.000112933 0.000009593 -0.000006311 0.000015663 -0.000026956 0.000179398 -0.000193435 0.000069387 -0.000621208 0.000093370 0.000004597 0.000010370 0.000010922 0.000005897 -0.000008433 0.000380328 0.000008014 -0.000011051 0.000068970 -0.000004378 0.000144903 -0.000372201 -0.000002114 0.000025393 -0.000001069 -0.000236903 -0.000043805 -0.000112516 0.000000115 0.000057926 0.000114248 -0.000000074 -0.000054954 0.000014089 0.000005270 200.07600639999993 AuxInfo=1/0/N:11,13,8,10,12,9,14,1,2,7,3,4,5,6/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1/rA:17FFOO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;;s7;s1s8;s8;s2s9s11;s9s10;s3s4s8;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000246375 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H3F2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.07600639999993 0 1 AuxInfo=1/0/N:11,13,8,10,12,9,14,1,2,7,3,4,5,6/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1/rA:17FFOO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;;s7;s1s8;s8;s2s9s11;s9s10;s3s4s8;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23589.inp" -scrdir="/scratch/" chk=000246375-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 000246375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000632 0.000140 0.002469 0.000814 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -9.865783e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.8788346719 146 348 146 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.07600639999993 AuxInfo=1/0/N:11,13,8,10,12,9,14,1,2,7,3,4,5,6/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1/rA:17FFOO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;;s7;s1s8;s8;s2s9s11;s9s10;s3s4s8;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.574498 0.000000 4.309292 4.870644 0.000000 2.773936 6.076944 2.324584 0.000000 4.914130 4.266472 7.318777 7.128018 0.000000 6.007695 2.664534 6.992616 7.531817 2.281110 0.000000 4.856557 2.983623 6.473832 6.656125 1.291300 1.284873 0.000000 2.444898 3.694835 2.385158 2.456722 5.027039 5.110631 4.341083 0.000000 3.678349 2.461037 5.012995 5.199461 2.371330 2.386085 1.488932 2.853231 0.000000 1.390901 4.183819 3.725785 3.008492 4.123481 4.812024 3.770462 1.421313 2.429340 0.000000 3.710940 2.381565 2.709214 3.700652 4.820098 4.283403 3.835736 1.416068 2.449502 2.425091 0.000000 4.186463 1.388691 4.110748 4.903455 3.688556 2.883229 2.560594 2.454264 1.419478 2.796177 1.402509 0.000000 2.380957 3.730812 4.851786 4.406775 2.722969 3.638560 2.477458 2.469953 1.410865 1.400512 2.820487 2.442236 0.000000 2.929502 4.906340 1.403594 1.248043 6.488403 6.580087 5.836230 1.495180 4.348377 2.552977 2.526508 3.820354 3.845291 0.000000 4.608118 2.587635 2.322364 3.979441 5.794369 4.951097 4.716662 2.172676 3.434484 3.420277 1.091929 2.159452 3.912371 2.731446 0.000000 2.613859 4.622049 5.840947 5.094496 2.352928 3.936503 2.657860 3.460736 2.167826 2.175323 3.913149 3.431543 1.092672 4.727078 5.005015 0.000000 4.854095 5.845926 0.994415 2.400934 8.251015 7.985383 7.444222 3.250607 5.973373 4.494275 3.702290 5.104351 5.713249 1.968491 3.274469 6.654842 0.000000 C7H3F2NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.07600639999993 AuxInfo=1/0/N:11,13,8,10,12,9,14,1,2,7,3,4,5,6/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1/rA:17FFOO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;;s5s6;;s7;s1s8;s8;s2s9s11;s9s10;s3s4s8;s11;s13;s3;/rC:;;;;;;;;;;;;;;;;; 1.3054880 0.4250348 0.3206418 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= 4095 NPrTT= 22039 LenC2= 3694 LenP2D= 13043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.11D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -822.497175972788 -822.490449019568 0.006726953220 -820.134588763484 2.355860256084 -822.464687607778 -2.330098844294 -822.313526510800 0.151161096977 -822.859256261729 -0.545729750929 -822.863172281584 -0.003916019855 -822.872806918132 -0.009634636548 -822.873919936982 -0.001113018850 -822.874063955198 -0.000144018216 -822.874098179903 -0.000034224705 -822.874104240160 -0.000006060257 -822.874110652859 -0.000006412699 -822.874118107023 -0.000007454164 -822.874121741170 -0.000003634147 -822.874063705116 0.000058036054 -822.874063597490 0.000000107626 -822.874063632778 -0.000000035288 -822.874063789885 -0.000000157107 -822.874063879570 -0.000000089684 -822.874063882435 -0.000000002866 -822.874063882513 -0.000000000078 -822.874063882571 -0.000000000057 -822.874063882547 0.000000000024 -822.874063883 24 8.194481676722e+02 -3.660865329199e+03 1.155664262972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 939524096 MDV= 881857031 LenX= 881857031 LenY= 881835274 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= 10731 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176101. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.97D-15 1.85D-09 XBig12= 4.35D+02 1.40D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.97D-15 1.85D-09 XBig12= 5.73D+02 6.84D+00. 51 vectors produced by pass 2 Test12= 8.97D-15 1.85D-09 XBig12= 9.56D-01 1.20D-01. 51 vectors produced by pass 3 Test12= 8.97D-15 1.85D-09 XBig12= 1.47D-03 5.71D-03. 50 vectors produced by pass 4 Test12= 8.97D-15 1.85D-09 XBig12= 6.50D-07 8.43D-05. 20 vectors produced by pass 5 Test12= 8.97D-15 1.85D-09 XBig12= 1.30D-10 1.52D-06. 2 vectors produced by pass 6 Test12= 8.97D-15 1.85D-09 XBig12= 4.21D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 276 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.269 -1.283 112.854 -0.003 -0.003 37.675 303.092 26.023 332.788 -0.008 -0.008 53.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT588.300S 2018-01-29T23:57:55.000+01:00 -24.32190 -24.31719 -18.84347 -18.82701 -18.82557 -18.80146 -14.24131 -10.07882 -10.05526 -10.05119 -10.02463 -9.99616 -9.97817 -9.97676 -1.15740 -1.15190 -1.13786 -1.05107 -0.98283 -0.97180 -0.86499 -0.79269 -0.74489 -0.70956 -0.63143 -0.62417 -0.58269 -0.53818 -0.52071 -0.51175 -0.49929 -0.49917 -0.46986 -0.45770 -0.45462 -0.45194 -0.43546 -0.43355 -0.42195 -0.41456 -0.37536 -0.36522 -0.36085 -0.35682 -0.31013 -0.30214 -0.29221 -0.28105 -0.27210 -0.26593 -0.26110 -0.17150 -0.11884 -0.09437 -0.03830 -0.01692 0.00652 0.01644 0.05892 0.06379 0.10641 0.11430 0.12617 0.12903 0.14616 0.16193 0.18922 0.20207 0.20333 0.20798 0.23441 0.24588 0.26860 0.28437 0.29984 0.30162 0.31525 0.32498 0.32900 0.34082 0.34244 0.34760 0.35896 0.36925 0.39117 0.39313 0.43485 0.44951 0.46409 0.47484 0.49059 0.51064 0.52087 0.54057 0.55625 0.56892 0.57953 0.61823 0.62554 0.64547 0.65753 0.67563 0.71088 0.72723 0.75529 0.76879 0.78890 0.79878 0.80874 0.85019 0.87420 0.89841 0.89931 0.90833 0.95020 0.96015 0.98259 1.01184 1.01814 1.06038 1.08994 1.13129 1.19526 1.27831 1.33250 1.35934 1.52357 1.55802 1.68423 1.72332 1.88019 1.94463 22.15502 22.41911 22.47101 22.52845 22.58015 22.63194 22.70056 31.30901 41.42018 41.42818 41.50680 41.53204 52.93952 52.96546 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F O O O O N C C C C C C C H H H -0.146098 -0.142331 -0.441863 -0.192377 -0.191394 -0.160082 0.034352 0.151921 0.275761 0.240432 -0.388795 0.260984 -0.484742 0.138157 0.321718 0.324083 0.400274 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 F O O O O N C C C C C C C -0.146098 -0.142331 -0.041589 -0.192377 -0.191394 -0.160082 0.034352 0.151921 0.275761 0.240432 -0.067077 0.260984 -0.160659 0.138157 0.00000 1.38672693e+00 -7.44026463e-01 -1.49047742e-04 1.56268828e+02 -1.28282226e+00 1.12854401e+02 -2.90844682e-03 -3.33337662e-03 3.76753820e+01 -18.6675 -7.4237 -4.0923 -0.0012 -0.0008 -0.0006 6.4090 31.9524 63.1793 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 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 -18.6570 31.9517 63.1772 154.7462 155.6544 200.8092 218.6647 282.8498 303.1613 354.9298 370.1858 418.2607 438.0790 443.7042 494.3117 558.6496 592.5973 603.4615 648.7326 666.9518 698.7387 722.9433 743.0317 764.8250 794.9783 901.7676 918.7779 972.4367 1032.5819 1118.8801 1158.7483 1196.4953 1226.2666 1238.6470 1312.9685 1355.4882 1388.6414 1408.4295 1476.4489 1579.8506 1619.4095 1658.4875 3192.0213 3198.7723 3538.1559 15.6376 12.8705 11.3524 11.2044 10.2629 6.0695 13.5440 12.4262 16.9571 12.5052 9.4179 14.6739 3.4546 14.3360 7.1360 2.9518 5.5711 1.6713 5.5734 4.4182 7.1522 5.8900 10.4174 5.7595 5.9249 1.5871 1.4060 10.2444 3.5517 1.5546 3.6027 12.7213 1.3116 4.6659 3.0901 10.7288 11.7739 11.1017 3.9372 10.6718 8.4321 9.4601 1.0923 1.0926 1.0645 0.0032 0.0077 0.0267 0.1581 0.1465 0.1442 0.3816 0.5857 0.9182 0.9282 0.7604 1.5125 0.3906 1.6629 1.0273 0.5428 1.1527 0.3586 1.3820 1.1579 2.0574 1.8137 3.3886 1.9850 2.2062 0.7604 0.6993 5.7077 2.2312 1.1466 2.8501 10.7301 1.1620 4.2178 3.1386 11.6143 13.3768 12.9750 5.0568 15.6935 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