Gaussian 09 GINC-KIMIK2029 CBGUSER 000074103 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.0705064 0 1 AuxInfo=1/0/N:10,11,8,9,5,6,7,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFOOC3C3CC3C3C3C3HHHH/rB:;;;s3;s4s5;s1s2s3s4;s5;s6;s8;s9s10;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22955.inp" -scrdir="/scratch/" chk=000074103.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 000074103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 16 16 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 5 5 6 8 8 9 9 10 10 11 7 7 5 7 6 7 6 8 9 10 12 11 13 11 14 15 1.3565 1.3566 1.3619 1.4347 1.3618 1.4349 1.3778 1.3797 1.3797 1.397 1.084 1.3971 1.084 1.4061 1.0866 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 6 4 4 5 1 1 1 2 2 3 5 5 10 6 6 11 8 8 11 9 9 10 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 7 6 8 8 5 9 9 2 3 4 3 4 4 10 12 12 11 13 13 11 14 14 10 15 15 100.3166 100.3123 112.3788 125.8861 121.7351 112.3843 125.8771 121.7386 107.5155 108.6187 108.6303 108.6248 108.6221 114.608 117.6465 121.529 120.8245 117.6359 121.5325 120.8316 120.6184 119.7944 119.5873 120.6254 119.7873 119.5873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 5 7 7 6 6 6 3 3 8 8 3 3 6 6 4 4 5 5 5 5 12 12 6 6 13 13 8 8 14 14 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 5 5 7 7 7 6 6 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 8 1 2 4 5 9 1 2 3 4 9 4 9 10 12 10 12 11 13 11 13 11 14 11 14 10 15 10 15 9 15 9 15 -0.0192 179.9855 121.7098 -121.6313 0.0362 0.0242 -179.9998 -121.7053 121.631 -0.0381 -0.0034 -179.9806 179.9921 0.0149 179.9899 -0.01 -0.005 179.9951 -179.9882 0.0149 -0.0143 179.9889 -0.0046 -179.9951 179.9953 0.0048 0.0045 -179.9955 -179.9986 0.0014 0.0048 -179.9951 179.9953 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 100 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 15 15 15 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= 2775 NPrTT= 14778 LenC2= 2645 LenP2D= 9823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.83D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01401 0.02054 0.02085 0.02086 0.02181 0.02232 0.02242 0.02250 0.02328 0.02334 0.10379 0.13497 0.15983 0.16000 0.16000 0.16083 0.18749 0.19127 0.20928 0.22000 0.24532 0.25000 0.25201 0.32076 0.35210 0.35258 0.35514 0.35683 0.39369 0.41623 0.43103 0.45449 0.47777 0.48073 0.49468 0.50764 0.51655 0.53649 0.54909 RFO step: Lambda=-2.43594627D-05 EMin= 1.40138837D-02 1 2 3 0.00114658 0.00000219 0.00000000 0.00000255 0.00000189 0.00000189 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 A25 A26 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 2.66112 2.66123 2.70627 2.72052 2.70625 2.72056 2.66048 2.63537 2.63537 2.68800 2.06494 2.68799 2.06494 2.67725 2.06864 2.06864 1.84715 1.84714 1.90769 2.23617 2.13933 1.90769 2.23618 2.13931 1.83996 1.92697 1.92695 1.92695 1.92694 1.91510 2.02066 2.12696 2.13556 2.02068 2.12695 2.13556 2.12320 2.07466 2.08532 2.12319 2.07467 2.08532 -0.00017 3.14145 2.12805 -2.12748 0.00027 0.00016 -3.14142 -2.12806 2.12749 -0.00026 0.00001 3.14158 3.14158 -0.00003 3.14158 -0.00002 0.00002 -3.14159 -3.14159 0.00001 0.00003 -3.14156 0.00000 3.14156 -3.14158 -0.00002 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14158 -3.14157 0.00002 0.00124 0.00123 -0.00036 -0.00191 -0.00036 -0.00191 -0.00175 -0.00052 -0.00052 -0.00036 -0.00028 -0.00036 -0.00028 -0.00030 -0.00023 -0.00023 0.00009 0.00009 -0.00017 0.00013 0.00004 -0.00017 0.00013 0.00004 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00017 0.00028 0.00005 -0.00032 0.00027 0.00005 -0.00032 -0.00032 0.00018 0.00013 -0.00032 0.00018 0.00013 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00418 0.00417 0.00346 -0.00453 0.00346 -0.00454 -0.00020 -0.00089 -0.00089 0.00097 -0.00034 0.00097 -0.00033 -0.00173 0.00010 0.00010 -0.00049 -0.00048 -0.00097 0.00012 0.00084 -0.00097 0.00013 0.00084 -0.00158 -0.00038 -0.00038 -0.00038 -0.00037 0.00290 -0.00156 0.00068 0.00089 -0.00156 0.00067 0.00088 0.00072 -0.00051 -0.00021 0.00072 -0.00050 -0.00022 0.00003 0.00002 0.00115 -0.00125 -0.00005 -0.00003 0.00000 -0.00115 0.00124 0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00082 0.00080 -0.00188 -0.00280 -0.00188 -0.00281 -0.00286 -0.00051 -0.00050 -0.00098 -0.00043 -0.00097 -0.00044 0.00086 -0.00063 -0.00063 0.00038 0.00038 -0.00020 0.00074 -0.00054 -0.00020 0.00073 -0.00053 -0.00120 0.00038 0.00039 0.00039 0.00039 -0.00036 0.00176 0.00039 -0.00216 0.00175 0.00040 -0.00215 -0.00123 0.00066 0.00057 -0.00122 0.00065 0.00057 0.00003 0.00002 0.00045 -0.00055 -0.00005 -0.00003 -0.00006 -0.00045 0.00055 0.00005 0.00000 0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00499 0.00497 0.00157 -0.00732 0.00158 -0.00735 -0.00306 -0.00140 -0.00139 0.00000 -0.00077 0.00000 -0.00077 -0.00087 -0.00053 -0.00053 -0.00010 -0.00010 -0.00117 0.00087 0.00031 -0.00118 0.00086 0.00031 -0.00278 0.00000 0.00001 0.00000 0.00001 0.00255 0.00020 0.00107 -0.00127 0.00019 0.00108 -0.00127 -0.00051 0.00015 0.00036 -0.00050 0.00015 0.00036 0.00006 0.00004 0.00160 -0.00180 -0.00010 -0.00005 -0.00006 -0.00160 0.00179 0.00009 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 2.66612 2.66620 2.70784 2.71320 2.70783 2.71321 2.65742 2.63398 2.63398 2.68799 2.06417 2.68799 2.06417 2.67638 2.06811 2.06811 1.84705 1.84705 1.90652 2.23703 2.13964 1.90652 2.23704 2.13962 1.83717 1.92697 1.92696 1.92695 1.92695 1.91765 2.02086 2.12803 2.13429 2.02087 2.12803 2.13429 2.12269 2.07482 2.08568 2.12269 2.07482 2.08568 -0.00010 3.14149 2.12965 -2.12927 0.00017 0.00010 -3.14147 -2.12966 2.12928 -0.00017 0.00000 3.14158 3.14159 -0.00002 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001910 0.000453 0.005312 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.477299e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 4 5 5 6 8 8 9 9 10 10 11 7 7 5 7 6 7 6 8 9 10 12 11 13 11 14 15 1.4082 1.4083 1.4321 1.4396 1.4321 1.4397 1.4079 1.3946 1.3946 1.4224 1.0927 1.4224 1.0927 1.4167 1.0947 1.0947 -DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = -0.0004|-DE/DX = -0.0019|-DE/DX = -0.0004|-DE/DX = -0.0019|-DE/DX = -0.0017|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002 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 5 6 3 3 6 4 4 5 1 1 1 2 2 3 5 5 10 6 6 11 8 8 11 9 9 10 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 7 6 8 8 5 9 9 2 3 4 3 4 4 10 12 12 11 13 13 11 14 14 10 15 15 105.834 105.8335 109.3024 128.1229 122.5747 109.3029 128.1237 122.5734 105.4217 110.4074 110.4064 110.4059 110.4054 109.7272 115.7754 121.8658 122.3589 115.7764 121.8652 122.3584 121.6502 118.8695 119.4803 121.6499 118.8701 119.48 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 7 7 5 5 5 7 7 6 6 6 3 3 8 8 3 3 6 6 4 4 5 5 5 5 12 12 6 6 13 13 8 8 14 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 5 5 7 7 7 6 6 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 8 1 2 4 5 9 1 2 3 4 9 4 9 10 12 10 12 11 13 11 13 11 14 11 14 10 15 10 15 9 15 9 -0.0096 179.9918 121.9284 -121.8955 0.0154 0.009 -179.9899 -121.9288 121.896 -0.0152 0.0004 179.9993 179.9991 -0.002 -180.0005 -0.0012 0.001 -179.9996 180.0004 0.0004 0.0016 -179.9984 0.0 179.9983 -179.9993 -0.001 -0.0006 180.0 179.9994 0.0 -0.0002 179.9992 -179.9985 -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 0 154.0705064 AuxInfo=1/0/N:10,11,8,9,5,6,7,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFOOC3C3CC3C3C3C3HHHH/rB:;;;s3;s4s5;s1s2s3s4;s5;s6;s8;s9s10;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 2.188200 0.000000 2.267462 2.267592 0.000000 2.267740 2.267666 2.414900 0.000000 3.117345 3.116808 1.361866 2.276383 0.000000 3.117424 3.116773 2.276355 1.361812 1.377800 0.000000 1.356535 1.356589 1.434726 1.434865 2.147780 2.147780 0.000000 4.390751 4.390069 2.441508 3.576724 1.379677 2.408647 3.505771 0.000000 4.390823 4.390126 3.576792 2.441408 2.408734 1.379729 3.505812 2.829300 0.000000 5.372124 5.371290 3.669716 4.106356 2.375642 2.753387 4.465598 1.396967 2.435233 0.000000 5.372117 5.371297 4.106352 3.669645 2.753336 2.375642 4.465582 2.435059 1.397069 1.406100 0.000000 4.846558 4.845963 2.750685 4.431000 2.154703 3.395274 4.062922 1.084007 3.913302 2.162983 3.421245 0.000000 4.846667 4.846060 4.431055 2.750597 3.395368 2.154787 4.062984 3.913302 1.084007 3.421433 2.163149 4.997300 0.000000 6.375351 6.374508 4.579913 5.192490 3.365857 3.839900 5.496407 2.154220 3.413993 1.086586 2.160215 2.492365 4.312967 0.000000 6.375353 6.374505 5.192484 4.579812 3.839850 3.365840 5.496385 3.413837 2.154236 2.160215 1.086586 4.312794 2.492466 2.479100 0.000000 2.8219758 0.8335855 0.7278031 -9.99038 -9.98995 -9.93051 -9.93049 -9.92505 -9.92472 -1.22883 -1.14703 -1.09993 -1.03507 -0.81730 -0.71895 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2.862458 4.493337 2.178965 3.452636 4.202021 1.092718 4.002173 2.209328 3.478380 0.000000 5.034279 5.033969 4.493331 2.862456 3.452620 2.178958 4.202033 4.002174 1.092719 3.478372 2.209320 5.094785 0.000000 6.589363 6.588930 4.691121 5.280105 3.382902 3.867240 5.658292 2.173754 3.461506 1.094678 2.175297 2.536051 4.374790 0.000000 6.589366 6.588932 5.280103 4.691122 3.867229 3.382909 5.658297 3.461510 2.173755 2.175293 1.094677 4.374795 2.536048 2.494170 0.000000 2.7619745 0.7699647 0.6793150 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2775 NPrTT= 14778 LenC2= 2619 LenP2D= 9699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.63D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -618.315305239967 -618.315151241807 0.000153998160 -618.530828040852 -0.215676799045 -618.537702173804 -0.006874132951 -618.542963663863 -0.005261490059 -618.543580768243 -0.000617104380 -618.543602874730 -0.000022106487 -618.543603778211 -0.000000903481 -618.543556612913 0.000047165298 -618.543556841510 -0.000000228597 -618.543556805553 0.000000035957 -618.543556871616 -0.000000066063 -618.543556874714 -0.000000003098 -618.543556874792 -0.000000000078 -618.543556874788 0.000000000004 -618.543556874795 -0.000000000007 -618.543556875 16 6.168537427220e+02 -2.702011957226e+03 8.426366322388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25672598. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37604898e+00 -2.47340707e-05 -1.55003983e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 8 8 6 6 6 6 6 6 6 1 1 1 1 -0.026346725 0.000022464 -0.032825433 -0.026309590 0.000006164 0.032847138 -0.029723165 0.001499370 0.000002121 -0.029819113 -0.001542205 -0.000011369 0.050409380 -0.015253109 0.000014341 0.050468009 0.015299526 -0.000021249 -0.023301108 0.000017104 -0.000017741 0.003574012 -0.014162563 0.000003499 0.003616224 0.014038962 0.000011843 0.011207831 0.002523075 -0.000008400 0.011167548 -0.002442150 0.000003596 -0.001672644 -0.006384259 -0.000002188 -0.001667485 0.006379234 -0.000000166 0.004195719 -0.003085089 0.000004806 0.004201107 0.003083478 -0.000000798 0.050468009 0.016496029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.564780605236 -618.564987751447 -0.000207146211 -618.564959324411 0.000028427035 -618.565016282911 -0.000056958500 -618.565017496929 -0.000001214018 -618.565017655719 -0.000000158790 -618.565017681027 -0.000000025307 -618.565017681474 -0.000000000447 -618.565017681632 -0.000000000158 -618.565017681641 -0.000000000009 -618.565017682 10 6.158713536760e+02 -2.668245748173e+03 8.265188841259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25670474. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 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 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 -24.310173 -24.310150 -18.857093 -18.857091 -10.186674 -10.002891 -10.002575 -9.945851 -9.945828 -9.938346 -9.938052 -1.190330 -1.119405 -1.071443 -0.999362 -0.817511 -0.720306 -0.718917 -0.634524 -0.614179 -0.595321 -0.532514 -0.532078 -0.522926 -0.489619 -0.436854 -0.431437 -0.415591 -0.404854 -0.388230 -0.387222 -0.385701 -0.358770 -0.358139 -0.352413 -0.342499 -0.341236 -0.321995 -0.253051 -0.233211 -0.068456 -0.058354 -0.005955 0.044324 0.055969 0.058284 0.069285 0.074582 0.110784 0.119007 0.126281 0.127053 0.166028 0.194036 0.208405 0.231153 0.234040 0.245281 0.251930 0.279193 0.285944 0.307704 0.310750 0.325084 0.338492 0.344636 0.362470 0.375435 0.378087 0.379799 0.392514 0.406436 0.415830 0.453723 0.455418 0.543042 0.556024 0.586448 0.587248 0.604609 0.669615 0.672613 0.707155 0.711729 0.734811 0.787248 0.844543 0.882471 0.890471 0.895013 0.927444 0.935061 0.977817 0.987531 1.010453 1.061137 1.102694 1.104556 1.136195 1.169200 1.177480 1.246694 1.419449 1.698720 1.706671 1.790204 2.127939 22.218394 22.294553 22.482895 22.528055 22.583891 22.622859 22.730751 41.495304 41.506679 52.901506 53.013503 37.166404 37.166664 29.114778 29.114892 15.966383 15.954138 15.953797 15.954126 15.956584 15.956737 15.956618 3.177771 3.876341 2.656562 2.820636 1.627436 1.698315 1.970848 2.446424 1.841682 1.624480 2.471060 2.596947 1.740249 1.439927 1.548234 1.281345 1.734396 2.186685 2.737486 2.822920 2.656113 3.163770 2.152928 2.255142 1.650280 2.572217 1.719136 1.424852 1.780375 1.511039 1.659718 3.235280 2.993808 3.430024 3.103778 2.958413 1.903367 1.213295 2.031797 1.325039 1.406780 3.133387 1.257017 1.363054 1.550645 1.339057 1.311114 1.419975 1.422495 1.495157 1.331006 1.382881 1.965307 2.128462 1.451812 2.017767 1.481754 2.480281 1.455637 1.868481 2.196074 1.542939 1.954300 1.513271 1.939555 2.189065 3.584851 1.957633 2.137676 2.964776 2.914946 2.851372 2.935575 2.548666 2.617906 2.859722 2.937802 2.903377 3.286412 2.823586 3.239754 3.036674 2.994331 2.822900 3.358449 3.092520 2.639455 3.279519 2.600561 3.396287 2.706750 2.844271 5.520802 5.518596 6.345874 6.297297 57.397628 57.395929 57.406715 57.405697 57.394841 57.395275 57.382775 105.840338 105.847265 135.441061 135.433188 6.158713536760D+02 PT260S Tue Jun 6 20:31:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F O O C C C C C C C H 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1.79020 2.12794 22.21839 22.29455 22.48289 22.52805 22.58389 22.62286 22.73075 41.49530 41.50668 52.90151 53.01350 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 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 -24.31017 -24.31015 -18.85709 -18.85709 -10.18667 -10.00289 -10.00258 -9.94585 -9.94583 -9.93835 -9.93805 -1.19033 -1.11940 -1.07144 -0.99936 -0.81751 -0.72031 -0.71892 -0.63452 -0.61418 -0.59532 -0.53251 -0.53208 -0.52293 -0.48962 -0.43685 -0.43144 -0.41559 -0.40485 -0.38823 -0.38722 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-0.02319 -0.08379 0.06441 0.03133 0.02701 0.20142 -0.00004 -0.09668 0.00013 -0.14268 0.05485 0.08915 0.00016 -0.23914 -0.94511 0.19310 -0.67921 0.04954 0.43247 -0.86680 -0.00202 0.01793 0.00000 0.04000 0.02046 -0.00467 0.01351 0.00337 0.00496 -0.00225 -0.01256 -0.00158 -0.00152 0.00000 -0.00209 -0.00027 -0.00022 -0.00018 0.00058 0.00166 -0.00071 0.00024 -0.00141 0.00080 0.00232 -0.00037 -0.00156 0.00000 -0.00811 0.00245 0.00392 -0.00416 -0.01073 -0.00322 -0.00714 0.00106 -0.00255 0.00001 -0.02489 -0.05086 0.06075 0.00488 -0.00003 -0.09661 0.06611 0.00016 0.03720 0.00003 0.09254 -0.11454 -0.08399 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.18055 -0.16514 0.00149 0.33580 -0.20666 0.00005 -0.29166 -0.67966 0.29033 -0.89443 0.25662 -0.40245 0.21948 0.81886 0.00015 -0.78580 -0.11333 0.00012 -0.29437 0.00006 -0.70621 2.20189 -0.49916 -0.00027 -0.64287 0.00014 -0.18525 1.53451 -0.74757 -0.00937 -0.00015 0.26789 0.00001 -1.29286 2.67273 0.89998 2.00846 -1.15287 0.00018 -0.62205 -0.00009 -0.77835 -0.71461 0.31430 0.15048 -0.79113 -0.53166 -0.00048 0.71927 -0.00146 0.23991 0.54950 0.66911 -0.00050 1.04878 2.72670 -0.51733 2.21721 -0.37255 -1.54044 2.80809 -0.54838 -0.17250 -0.00001 -0.23858 -0.09610 -0.04544 -0.10210 -0.05686 0.00513 0.00486 0.04366 0.02827 -0.04771 0.00000 0.03105 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13104 0.86121 1.03412 0.90422 1.29253 1.41321 1.20150 0.41328 0.49071 0.38888 1.13104 0.86121 1.03411 0.90423 1.29269 1.41320 1.20132 0.41339 0.49072 0.38881 1.13243 0.85917 0.96027 0.90090 0.97852 1.11289 1.31872 0.18254 0.31376 0.46977 1.13243 0.85917 0.96027 0.90090 0.97851 1.11289 1.31872 0.18254 0.31376 0.46977 1.17438 0.81397 0.77337 0.31677 0.78726 0.90722 0.87006 -0.07465 -0.00133 0.20968 1.17438 0.81397 0.77337 0.31676 0.78727 0.90722 0.87006 -0.07465 -0.00132 0.20968 1.17477 0.81402 0.81091 0.26714 0.78074 0.77658 0.74167 0.06977 0.16093 0.09945 1.17435 0.81416 0.75109 0.54038 0.89081 0.95391 0.78270 0.01514 0.15951 0.23527 1.17435 0.81416 0.75108 0.54038 0.89081 0.95391 0.78270 0.01513 0.15952 0.23527 1.17441 0.81420 0.75571 0.52277 0.92594 0.91292 0.76289 0.10020 -0.01106 0.24433 1.17441 0.81420 0.75571 0.52276 0.92594 0.91292 0.76289 0.10020 -0.01106 0.24433 0.50883 0.22664 0.50883 0.22665 0.51371 0.24679 0.51371 0.24678 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F O O C C C C C C C H H H H -0.130688 -0.130735 -0.228963 -0.228966 0.223255 0.223254 0.304012 -0.317313 -0.317306 -0.202311 -0.202313 0.264528 0.264526 0.239510 0.239511 0.00000 1.77039002e+00 -2.49500370e-05 -1.22490872e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4999 -0.0001 -0.0003 4.4999 -60.1788 -57.0741 -65.6010 0.0001 0.0010 -0.0002 0.7725 3.8772 -4.6497 0.0001 0.0010 -0.0002 31.5191 -0.0009 -0.0008 12.4238 -0.0003 -0.0005 -7.5420 -0.0001 0.0008 -0.0006 -1331.9696 -353.2436 -136.4325 0.0020 0.0256 0.0011 0.0023 0.0250 0.0044 -275.5840 -287.7092 -95.5414 -0.0004 0.0054 0.0005 0 -618.5650177 6.64E-9 8.115E-4 0.5743692,2.8825932,-3.4569624,0.0000601,0.000777,-0.0001526 C01 [X(C7H4F2O2)] 1.77039 -0.000025 -0.0001225 @ -0.000760891 -0.000000708 -0.000982011 -0.000754385 -0.000000091 0.000973177 -0.000846038 0.001782584 0.000002055 -0.000849994 -0.001785805 0.000002522 0.000079154 0.001104775 -0.000002797 0.000082425 -0.001110371 0.000002122 0.003798969 0.000005095 0.000006008 -0.000460185 0.000645866 0.000000333 -0.000461365 -0.000637045 -0.000001583 0.000092681 -0.000374334 0.000001121 0.000093653 0.000369658 0.000000233 0.000181555 0.000278937 0.000000041 0.000181745 -0.000279335 -0.000000364 -0.000188627 0.000133258 -0.000000939 -0.000188698 -0.000132482 0.000000084 154.0705064 AuxInfo=1/0/N:10,11,8,9,5,6,7,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFOOC3C3CC3C3C3C3HHHH/rB:;;;s3;s4s5;s1s2s3s4;s5;s6;s8;s9s10;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000074103 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H4F2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.0705064 0 1 AuxInfo=1/0/N:10,11,8,9,5,6,7,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFOOC3C3CC3C3C3C3HHHH/rB:;;;s3;s4s5;s1s2s3s4;s5;s6;s8;s9s10;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23284.inp" -scrdir="/scratch/" chk=000074103-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 000074103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 16 16 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 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 (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| 0.003799 0.000812 0.006468 0.002028 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.230728e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.2904783101 118 280 118 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0705064 AuxInfo=1/0/N:10,11,8,9,5,6,7,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFOOC3C3CC3C3C3C3HHHH/rB:;;;s3;s4s5;s1s2s3s4;s5;s6;s8;s9s10;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 2.240748 0.000000 2.338677 2.338701 0.000000 2.338679 2.338711 2.354641 0.000000 3.309450 3.309212 1.432094 2.316441 0.000000 3.309444 3.309212 2.316440 1.432086 1.407864 0.000000 1.408205 1.408260 1.439637 1.439657 2.290965 2.290967 0.000000 4.591791 4.591469 2.541977 3.648635 1.394579 2.457863 3.657135 0.000000 4.591797 4.591464 3.648628 2.541977 2.457846 1.394577 3.657141 2.909516 0.000000 5.579321 5.578922 3.766961 4.186397 2.386072 2.772717 4.620828 1.422427 2.478972 0.000000 5.579325 5.578921 4.186395 3.766962 2.772708 2.386079 4.620831 2.478979 1.422422 1.416740 0.000000 5.034267 5.033973 2.862457 4.493337 2.178965 3.452635 4.202022 1.092718 4.002173 2.209328 3.478380 0.000000 5.034280 5.033969 4.493331 2.862456 3.452620 2.178958 4.202034 4.002174 1.092719 3.478371 2.209319 5.094785 0.000000 6.589362 6.588930 4.691120 5.280105 3.382901 3.867239 5.658292 2.173753 3.461505 1.094677 2.175297 2.536051 4.374790 0.000000 6.589366 6.588931 5.280103 4.691122 3.867229 3.382909 5.658298 3.461510 2.173754 2.175293 1.094677 4.374795 2.536048 2.494170 0.000000 C7H4F2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.0705064 AuxInfo=1/0/N:10,11,8,9,5,6,7,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15FFOOC3C3CC3C3C3C3HHHH/rB:;;;s3;s4s5;s1s2s3s4;s5;s6;s8;s9s10;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;; 2.7619740 0.7699647 0.6793150 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= 2775 NPrTT= 14778 LenC2= 2619 LenP2D= 9699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.63D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -618.350398015327 -618.328985575495 0.021412439832 -618.553229866348 -0.224244290853 -618.559394649918 -0.006164783570 -618.564370955885 -0.004976305967 -618.564997118898 -0.000626163013 -618.565026824200 -0.000029705302 -618.565027173063 -0.000000348863 -618.565017445002 0.000009728061 -618.565017640975 -0.000000195973 -618.565017601610 0.000000039365 -618.565017675510 -0.000000073900 -618.565017677780 -0.000000002270 -618.565017677861 -0.000000000081 -618.565017677874 -0.000000000013 -618.565017677882 -0.000000000008 -618.565017678 16 6.158713533269e+02 -2.668245713107e+03 8.265188637925e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25670666. IVT= 61960 IEndB= 61960 NGot= 939524096 MDV= 914811406 LenX= 914811406 LenY= 914797041 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= 7021 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25660045. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.50D-15 2.08D-09 XBig12= 2.05D+02 9.44D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.50D-15 2.08D-09 XBig12= 4.49D+01 1.44D+00. 45 vectors produced by pass 2 Test12= 6.50D-15 2.08D-09 XBig12= 2.87D-01 9.15D-02. 45 vectors produced by pass 3 Test12= 6.50D-15 2.08D-09 XBig12= 2.80D-04 3.07D-03. 41 vectors produced by pass 4 Test12= 6.50D-15 2.08D-09 XBig12= 1.19D-07 4.99D-05. 8 vectors produced by pass 5 Test12= 6.50D-15 2.08D-09 XBig12= 8.20D-12 6.74D-07. 3 vectors produced by pass 6 Test12= 6.50D-15 2.08D-09 XBig12= 4.16D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 232 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.927 0.000 79.420 0.000 0.001 38.945 205.490 -0.001 171.389 -0.002 0.003 59.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT361.900S Tue Jun 6 20:33:30 2017 -24.31017 -24.31015 -18.85709 -18.85709 -10.18667 -10.00289 -10.00258 -9.94585 -9.94583 -9.93835 -9.93805 -1.19033 -1.11940 -1.07144 -0.99936 -0.81751 -0.72031 -0.71892 -0.63452 -0.61418 -0.59532 -0.53251 -0.53208 -0.52293 -0.48962 -0.43685 -0.43144 -0.41559 -0.40485 -0.38823 -0.38722 -0.38570 -0.35877 -0.35814 -0.35241 -0.34250 -0.34124 -0.32200 -0.25305 -0.23321 -0.06846 -0.05835 -0.00596 0.04432 0.05597 0.05828 0.06928 0.07458 0.11078 0.11901 0.12628 0.12705 0.16603 0.19404 0.20841 0.23115 0.23404 0.24528 0.25193 0.27919 0.28594 0.30770 0.31075 0.32508 0.33849 0.34464 0.36247 0.37544 0.37809 0.37980 0.39251 0.40644 0.41583 0.45372 0.45542 0.54304 0.55602 0.58645 0.58725 0.60461 0.66962 0.67261 0.70716 0.71173 0.73481 0.78725 0.84454 0.88247 0.89047 0.89501 0.92744 0.93506 0.97782 0.98753 1.01045 1.06114 1.10269 1.10456 1.13619 1.16920 1.17748 1.24669 1.41945 1.69872 1.70667 1.79020 2.12794 22.21839 22.29455 22.48289 22.52805 22.58389 22.62286 22.73075 41.49530 41.50668 52.90151 53.01350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F O O C C C C C C C H H H H -0.130688 -0.130734 -0.228963 -0.228966 0.223255 0.223254 0.304012 -0.317312 -0.317306 -0.202311 -0.202313 0.264528 0.264526 0.239510 0.239511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F O O C C C C C C C -0.130688 -0.130734 -0.228963 -0.228966 0.223255 0.223254 0.304012 -0.052785 -0.052781 0.037198 0.037198 0.00000 -1.77038690e+00 2.03137702e-05 -1.20782140e-04 1.09927157e+02 -1.08089961e-04 7.94202687e+01 2.61730282e-04 1.09643829e-03 3.89445249e+01 -6.8402 -0.0011 -0.0007 0.0002 13.2113 18.1071 58.0343 173.2112 255.3616 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 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 57.7795 173.2027 255.3615 286.7640 333.6121 345.8793 413.8746 521.0786 531.5455 544.8260 555.8502 600.5652 636.9715 701.2472 751.1402 760.3168 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