Gaussian 09 GINC-KIMIK2124 CBGUSER 000067827 EM64L-G09RevD.01 1-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 238.04151919999998 0 1 AuxInfo=1/0/N:14,15,12,13,11,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,14)(13,15)/CRV:1.3,2.3,13.1,15.1/rA:17FFFFFFOOO1O1CCCC3C3HH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17843.inp" -scrdir="/scratch/" chk=000067827.chk nprocshared=8 mem=31GB #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 000067827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 7 8 8 9 10 11 11 12 13 11 11 12 12 13 13 14 16 15 17 14 15 12 13 14 15 1.3583 1.3674 1.3647 1.3612 1.3647 1.3616 1.3554 0.981 1.3561 0.981 1.2241 1.2238 1.5215 1.5221 1.5069 1.5069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 1 1 1 2 2 12 3 3 3 4 4 11 5 5 5 6 6 11 7 7 9 8 8 10 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 17 2 12 13 12 13 13 4 11 14 11 14 14 6 11 15 11 15 15 9 12 12 10 13 13 111.941 111.9229 105.67 109.5411 109.6799 106.9566 106.9394 117.3641 105.7243 107.4985 108.8807 108.8734 111.8974 113.5791 105.6727 107.6125 109.4204 108.7394 110.564 114.4282 123.3817 112.5803 124.0362 123.4009 112.4372 124.1583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 3 3 4 4 11 11 5 5 6 6 11 11 7 7 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 12 10 13 3 4 14 3 4 14 3 4 14 5 6 15 5 6 15 5 6 15 7 9 7 9 7 9 8 10 8 10 8 10 0.1384 179.6723 0.2109 179.5417 -54.6345 -168.7189 65.8835 59.4352 -54.6492 179.9533 179.4872 65.4028 -59.9948 -63.9901 50.0258 174.1838 -178.1192 -64.1033 60.0547 61.8197 175.8356 -60.0064 30.2004 -150.2693 146.6977 -33.772 -89.535 89.9953 149.8467 -30.8285 33.8578 -146.8173 -89.322 90.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4465 NPrTT= 24192 LenC2= 4092 LenP2D= 14296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.53D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00424 0.00485 0.00528 0.02244 0.02273 0.03911 0.04513 0.05466 0.05608 0.05913 0.07393 0.07990 0.09087 0.13487 0.15290 0.15756 0.15991 0.16034 0.18164 0.19572 0.20401 0.22673 0.23028 0.24161 0.25008 0.25132 0.25472 0.26981 0.30025 0.30790 0.31787 0.35577 0.40077 0.49128 0.51200 0.51533 0.51694 0.52271 0.52528 0.53675 0.53840 0.54890 0.92918 0.93902 RFO step: Lambda=-1.74173103D-07. 1 2 3 0.00210018 0.00000279 0.00000000 0.00000227 0.00000030 0.00000030 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 2.67028 2.67159 2.67612 2.68928 2.68999 2.67453 2.60412 1.88117 2.60397 1.88125 2.33895 2.33921 2.96844 2.96882 2.94524 2.94550 1.93711 1.93691 1.87255 1.90627 1.88615 1.88514 1.90469 2.00487 1.87526 1.88129 1.90281 1.85694 1.88429 2.05572 1.87508 1.85742 1.88370 1.88192 1.90578 2.05253 2.21248 1.90434 2.16590 2.21217 1.90509 2.16552 -0.02412 -3.13383 -0.02507 -3.13705 -1.08924 -3.09634 1.07111 0.94196 -1.06513 3.10232 3.07201 1.06491 -1.05082 -1.07953 0.92789 3.09043 -3.11044 -1.10302 1.05952 1.05332 3.06074 -1.05991 0.98467 -2.12609 3.01677 -0.09398 -1.16485 2.00758 2.98842 -0.12452 0.95528 -2.15767 -1.19522 1.97502 0.00000 -0.00001 0.00010 -0.00012 -0.00007 0.00019 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00022 0.00007 0.00011 -0.00016 -0.00011 0.00007 -0.00009 0.00004 -0.00007 0.00003 0.00011 0.00008 0.00039 0.00028 0.00000 0.00006 -0.00003 0.00001 0.00012 -0.00009 -0.00006 -0.00014 -0.00004 0.00020 0.00001 -0.00027 0.00003 0.00022 0.00008 -0.00007 -0.00001 0.00002 0.00011 -0.00014 -0.00010 0.00012 -0.00001 0.00018 -0.00017 0.00000 0.00011 -0.00011 0.00005 0.00006 0.00008 0.00027 -0.00050 -0.00050 -0.00074 -0.00048 -0.00048 -0.00072 -0.00050 -0.00050 -0.00074 0.00025 0.00019 0.00002 0.00016 0.00009 -0.00008 0.00023 0.00017 0.00000 -0.00083 -0.00082 -0.00075 -0.00074 -0.00044 -0.00043 0.00067 0.00086 0.00068 0.00086 0.00087 0.00105 -0.00005 -0.00003 0.00022 -0.00030 -0.00018 0.00039 -0.00006 0.00001 -0.00006 -0.00001 0.00001 -0.00002 -0.00001 -0.00012 0.00000 -0.00016 0.00003 0.00000 -0.00008 0.00020 0.00018 0.00000 -0.00003 -0.00027 -0.00008 -0.00003 0.00016 0.00004 0.00002 -0.00012 0.00007 0.00005 0.00000 -0.00005 -0.00030 0.00022 -0.00008 0.00014 -0.00004 0.00009 -0.00013 0.00004 0.00005 -0.00066 0.00008 0.00005 -0.00045 -0.00036 -0.00035 -0.00043 -0.00035 -0.00034 -0.00065 -0.00057 -0.00055 0.00116 0.00125 0.00097 0.00117 0.00125 0.00098 0.00138 0.00146 0.00119 -0.00162 -0.00231 -0.00162 -0.00231 -0.00163 -0.00231 0.00181 0.00178 0.00188 0.00185 0.00203 0.00200 -0.00027 0.00004 0.00034 -0.00046 -0.00029 0.00046 -0.00015 0.00005 -0.00013 0.00002 0.00012 0.00006 0.00038 0.00016 0.00000 -0.00010 0.00000 0.00001 0.00004 0.00011 0.00013 -0.00015 -0.00006 -0.00007 -0.00006 -0.00029 0.00018 0.00027 0.00011 -0.00019 0.00006 0.00007 0.00011 -0.00019 -0.00040 0.00034 -0.00009 0.00032 -0.00021 0.00009 -0.00002 -0.00007 0.00010 -0.00059 0.00016 0.00032 -0.00094 -0.00086 -0.00109 -0.00091 -0.00083 -0.00105 -0.00115 -0.00107 -0.00129 0.00142 0.00143 0.00099 0.00133 0.00135 0.00090 0.00161 0.00163 0.00118 -0.00245 -0.00313 -0.00237 -0.00305 -0.00206 -0.00274 0.00248 0.00263 0.00256 0.00271 0.00290 0.00305 2.67001 2.67164 2.67645 2.68882 2.68970 2.67499 2.60397 1.88122 2.60384 1.88127 2.33908 2.33927 2.96882 2.96898 2.94524 2.94540 1.93711 1.93692 1.87260 1.90638 1.88628 1.88499 1.90463 2.00480 1.87520 1.88100 1.90300 1.85720 1.88440 2.05553 1.87514 1.85750 1.88381 1.88173 1.90538 2.05287 2.21240 1.90466 2.16569 2.21226 1.90507 2.16545 -0.02401 -3.13442 -0.02491 -3.13673 -1.09018 -3.09720 1.07002 0.94105 -1.06596 3.10126 3.07086 1.06385 -1.05212 -1.07811 0.92933 3.09142 -3.10911 -1.10167 1.06041 1.05493 3.06237 -1.05873 0.98221 -2.12922 3.01440 -0.09703 -1.16692 2.00484 2.99090 -0.12189 0.95784 -2.15496 -1.19232 1.97807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000035 0.005327 0.002100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.946101e-07 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 6 7 7 8 8 9 10 11 11 12 13 11 11 12 12 13 13 14 16 15 17 14 15 12 13 14 15 1.4131 1.4137 1.4161 1.4231 1.4235 1.4153 1.378 0.9955 1.378 0.9955 1.2377 1.2379 1.5708 1.571 1.5586 1.5587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 14 15 1 1 1 2 2 12 3 3 3 4 4 11 5 5 5 6 6 11 7 7 9 8 8 10 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 17 2 12 13 12 13 13 4 11 14 11 14 14 6 11 15 11 15 15 9 12 12 10 13 13 110.9883 110.977 107.2894 109.2212 108.0683 108.0105 109.1305 114.8707 107.4447 107.7901 109.0231 106.3946 107.962 117.7843 107.434 106.4226 107.9278 107.8261 109.1931 117.6015 126.766 109.1106 124.0967 126.7479 109.1537 124.0754 -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 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 16 16 17 17 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 3 3 4 4 11 11 5 5 6 6 11 7 7 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 9 12 10 13 3 4 14 3 4 14 3 4 14 5 6 15 5 6 15 5 6 15 7 9 7 9 7 9 8 10 8 10 8 -1.3817 -179.5551 -1.4364 -179.7398 -62.409 -177.4072 61.3701 53.9706 -61.0276 177.7497 176.0131 61.0149 -60.2078 -61.8523 53.1644 177.0685 -178.2151 -63.1983 60.7057 60.3508 175.3676 -60.7284 56.4172 -121.8158 172.8484 -5.3846 -66.7413 115.0257 171.224 -7.1348 54.7334 -123.6254 -68.4808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.04151919999998 AuxInfo=1/0/N:14,15,12,13,11,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,14)(13,15)/CRV:1.3,2.3,13.1,15.1/rA:17FFFFFFOOO1O1CCCC3C3HH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.172111 0.000000 2.664126 2.665582 0.000000 3.516866 2.644363 2.173035 0.000000 2.755408 3.499871 4.174435 3.582318 0.000000 2.649738 2.731388 4.670627 4.244082 2.172623 0.000000 3.084576 4.361502 2.556626 3.497132 3.597573 5.035520 0.000000 4.343496 2.996098 5.081025 3.663265 3.486967 2.608849 6.098188 0.000000 3.887148 4.456234 3.450790 2.789752 2.746038 4.643192 2.271918 5.009382 0.000000 4.509025 3.796182 4.696269 2.857819 2.730236 3.457282 5.019796 2.272402 3.277990 0.000000 1.358252 1.367443 2.329379 2.346791 2.331562 2.345741 3.229708 3.239437 3.288957 3.304277 0.000000 2.354178 2.323430 1.364727 1.361155 2.966062 3.746140 2.382579 4.065089 2.415437 3.400343 1.521469 0.000000 2.356721 2.323703 3.736938 3.019913 1.364676 1.361621 4.051037 2.381083 3.376169 2.416433 1.522111 2.600118 0.000000 2.958094 3.687442 2.337589 2.377717 2.794792 4.334759 1.355448 4.965569 1.224129 3.709667 2.533769 1.506933 3.137183 0.000000 3.712575 2.876139 4.372564 2.882200 2.345315 2.359256 4.966298 1.356101 3.698095 1.223780 2.546483 3.153805 1.506876 3.779040 0.000000 3.878404 5.270777 3.513715 4.257022 3.960216 5.641795 0.980978 6.769838 2.398155 5.475603 4.064851 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3.834009 2.474644 1.571033 2.647915 0.000000 3.090328 3.858884 2.423501 2.412944 2.872882 4.528220 1.378041 4.937584 1.237720 4.098292 2.679374 1.558553 3.275677 0.000000 3.857440 3.079763 4.532535 2.881372 2.412835 2.425501 4.913995 1.377961 4.121762 1.237857 2.677082 3.277075 1.558689 3.950385 0.000000 3.738372 5.299880 3.687225 4.365203 3.755250 5.549332 0.995474 6.635021 2.476321 5.670564 4.028709 3.287753 4.576994 1.967909 5.561482 0.000000 5.301242 3.739428 5.584112 3.793892 4.363581 3.680443 6.634223 0.995515 5.707712 2.475854 4.038036 4.602545 3.288270 5.581568 1.967740 7.357015 0.000000 0.8194139 0.5324007 0.4920262 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= 151 151 151 151 151 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 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= 4465 NPrTT= 24192 LenC2= 4062 LenP2D= 14086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.04D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 151 151 151 151 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1090.18315934382 -1089.78952833367 0.393631010157 -1090.36885534147 -0.579327007803 -1090.39448309723 -0.025627755757 -1090.54658711600 -0.152104018773 -1090.54903561765 -0.002448501654 -1090.54947654374 -0.000440926089 -1090.54951069205 -0.000034148310 -1090.54951351508 -0.000002823028 -1090.54938610796 0.000127407125 -1090.54938585872 0.000000249235 -1090.54938651182 -0.000000653103 -1090.54938681628 -0.000000304459 -1090.54938684239 -0.000000026106 -1090.54938684409 -0.000000001701 -1090.54938684449 -0.000000000402 -1090.54938684452 -0.000000000032 -1090.54938684 17 1.087647789747e+03 -5.074283587068e+03 1.649888828119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181828. IVT= 91888 IEndB= 91888 NGot= 4160749568 MDV= 4089429601 LenX= 4089429601 LenY= 4089405444 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03346353e-02 -2.95087554e-01 2.29004719e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 9 9 9 9 8 8 8 8 6 6 6 6 6 1 1 0.021211874 0.020982486 0.035486924 -0.021726881 0.024783012 -0.035484391 0.028275504 0.033866232 -0.016150150 -0.018837742 -0.028275938 -0.029159213 0.019306110 -0.029587789 0.032187544 -0.027902128 0.032289237 0.016157770 0.009741437 0.025652136 -0.002216144 -0.009093137 0.024968026 0.004113792 -0.009636284 -0.030523016 -0.001005251 0.010171364 -0.030022683 -0.000431695 -0.007547094 -0.005780086 -0.006778008 0.010788555 0.000822481 0.020126532 -0.001556507 -0.002621823 -0.011874963 0.009214638 -0.013655966 0.009032109 -0.011826447 -0.006954500 -0.013797348 0.003847475 -0.008198191 0.006849553 -0.004430738 -0.007743619 -0.007057059 0.035486924 0.018985686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.57696975671 -1090.57699839685 -0.000028640141 -1090.57699613786 0.000002258989 -1090.57699898526 -0.000002847404 -1090.57699911902 -0.000000133757 -1090.57699914752 -0.000000028502 -1090.57699914815 -0.000000000631 -1090.57699914826 -0.000000000111 -1090.57699914830 -0.000000000037 -1090.57699914831 -0.000000000010 -1090.57699915 10 1.086254103201e+03 -5.000366740588e+03 1.614024000720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181828. IVT= 91888 IEndB= 91888 NGot= 4160749568 MDV= 4089429601 LenX= 4089429601 LenY= 4089405444 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 -24.336315 -24.336109 -24.333958 -24.333911 -24.333189 -24.332972 -18.864071 -18.863848 -18.824944 -18.824758 -10.145126 -10.141829 -10.141647 -10.098196 -10.098027 -1.210726 -1.194609 -1.182574 -1.144786 -1.142246 -1.138978 -1.074601 -1.074341 -0.999143 -0.998981 -0.795507 -0.739759 -0.681604 -0.638532 -0.605183 -0.576718 -0.563880 -0.550283 -0.540642 -0.526302 -0.520370 -0.508528 -0.460729 -0.460196 -0.447148 -0.444687 -0.426787 -0.422302 -0.408899 -0.403293 -0.399794 -0.396785 -0.396293 -0.392660 -0.385950 -0.381816 -0.380688 -0.379188 -0.363182 -0.341616 -0.327483 -0.326126 -0.288580 -0.286719 -0.124187 -0.120434 -0.057754 -0.056740 -0.007417 0.000392 0.007336 0.043247 0.046267 0.066146 0.093930 0.096987 0.130655 0.131950 0.167044 0.180187 0.198655 0.229651 0.234844 0.242860 0.277476 0.279357 0.284502 0.305396 0.308658 0.364989 0.375450 0.391472 0.395320 0.424835 0.429816 0.446274 0.462923 0.473911 0.544287 0.557131 0.561377 0.617078 0.629331 0.633182 0.658092 0.682755 0.706481 0.719533 0.724801 0.726189 0.742417 0.783601 0.799624 0.824770 0.837457 0.849637 0.860390 0.883828 0.914648 0.946537 0.951898 0.984187 1.001547 1.014218 1.020528 1.074509 1.080346 1.095288 1.108241 1.136097 1.146821 1.149720 1.197135 1.265659 1.580189 1.590640 1.643797 1.702153 1.813996 1.871150 1.975166 1.982866 2.042424 2.043858 22.159306 22.318286 22.407033 22.430092 22.436273 41.401866 41.406954 41.471779 41.497464 52.895372 52.929212 52.963575 52.969688 52.975707 52.982991 37.166690 37.166689 37.166491 37.166514 37.166684 37.166710 29.115509 29.115499 29.116507 29.116515 15.960936 15.960770 15.960981 15.956401 15.956416 3.238107 3.424479 3.579088 3.826946 3.863396 3.918409 2.566351 2.568455 2.866862 2.866708 2.264865 2.195367 2.100900 2.098344 2.575419 1.949838 2.443059 2.519434 2.229514 2.695115 2.780592 2.781377 2.574200 2.584442 1.929415 2.022453 2.853607 2.983810 2.858367 2.941141 3.007630 3.189019 3.066196 3.224056 3.075026 3.379996 3.391203 3.296645 2.989581 3.036100 2.464549 2.493356 2.565466 2.588858 2.591135 2.644022 3.232537 2.968430 1.930988 2.117274 3.026581 3.195296 4.219878 3.569027 3.087254 2.787894 3.128775 3.072972 2.145370 2.065617 2.436817 2.295154 2.187498 1.730337 1.640507 1.934763 2.044740 1.709845 1.657376 2.085959 2.027852 1.981228 2.021622 1.849658 2.423128 2.963474 3.475213 1.932613 2.660164 2.827514 2.540788 2.478946 2.701046 2.478194 2.645509 2.902761 2.774718 2.801961 2.986208 2.851732 2.929816 3.071957 3.053206 3.067923 2.890737 3.282208 3.258058 2.942443 3.360946 3.134998 3.279154 3.310705 3.412761 3.405334 3.363195 3.489635 3.362614 3.437955 3.382735 3.340990 3.514383 3.599854 3.349638 3.440403 4.896728 4.900479 5.166799 5.250665 6.363452 6.409982 6.521638 6.308512 6.555541 6.517528 57.420915 57.408906 57.396818 57.367356 57.383869 105.853950 105.854274 105.842799 105.839664 135.438138 135.435083 135.438082 135.432298 135.431981 135.426528 1.086254103201D+03 PT908.700S Thu Jun 1 18:23:39 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F F O O O O C C C C C H H -0.106788 -0.119523 -0.117357 -0.117970 -0.124962 -0.113441 -0.363731 -0.363718 -0.157713 -0.156047 0.251640 0.229761 0.226054 0.106516 0.111083 0.408377 0.407819 0.00000 -24.33297 -18.86407 -18.86385 -18.82494 -18.82476 -10.14513 -10.14183 -10.14165 -10.09820 -10.09803 -1.21073 -1.19461 -1.18257 -1.14479 -1.14225 -1.13898 -1.07460 -1.07434 -0.99914 -0.99898 -0.79551 -0.73976 -0.68160 -0.63853 -0.60518 -0.57672 -0.56388 -0.55028 -0.54064 -0.52630 -0.52037 -0.50853 -0.46073 -0.46020 -0.44715 -0.44469 -0.42679 -0.42230 -0.40890 -0.40329 -0.39979 -0.39678 -0.39629 -0.39266 -0.38595 -0.38182 -0.38069 -0.37919 -0.36318 -0.34162 -0.32748 -0.32613 -0.28858 -0.28672 -0.12419 -0.12043 -0.05775 -0.05674 -0.00742 0.00039 0.00734 0.04325 0.04627 0.06615 0.09393 0.09699 0.13065 0.13195 0.16704 0.18019 0.19866 0.22965 0.23484 0.24286 0.27748 0.27936 0.28450 0.30540 0.30866 0.36499 0.37545 0.39147 0.39532 0.42484 0.42982 0.44627 0.46292 0.47391 0.54429 0.55713 0.56138 0.61708 0.62933 0.63318 0.65809 0.68275 0.70648 0.71953 0.72480 0.72619 0.74242 0.78360 0.79962 0.82477 0.83746 0.84964 0.86039 0.88383 0.91465 0.94654 0.95190 0.98419 1.00155 1.01422 1.02053 1.07451 1.08035 1.09529 1.10824 1.13610 1.14682 1.14972 1.19713 1.26566 1.58019 1.59064 1.64380 1.70215 1.81400 1.87115 1.97517 1.98287 2.04242 2.04386 22.15931 22.31829 22.40703 22.43009 22.43627 41.40187 41.40695 41.47178 41.49746 52.89537 52.92921 52.96357 52.96969 52.97571 52.98299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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6PZ 10 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S 1.13104 0.86120 1.03325 0.91839 1.36392 1.28514 1.25394 0.45502 0.42730 0.39802 1.13104 0.86120 1.03320 0.91836 1.36459 1.27611 1.26224 0.45567 0.42269 0.40291 1.13104 0.86121 1.03233 0.92202 1.29281 1.27893 1.33048 0.42315 0.41114 0.45421 1.13103 0.86122 1.03086 0.92184 1.34392 1.32797 1.23307 0.45623 0.43755 0.40505 1.13103 0.86122 1.03078 0.92199 1.34502 1.31527 1.24472 0.45659 0.43123 0.41147 1.13104 0.86121 1.03234 0.92190 1.29741 1.28393 1.32111 0.42493 0.41407 0.44864 1.13236 0.85935 0.95782 0.88077 1.13512 1.19921 1.11392 0.35472 0.41290 0.32846 1.13236 0.85935 0.95791 0.88060 1.12962 1.19855 1.11993 0.34842 0.41192 0.33522 1.13260 0.85903 0.98737 0.85382 1.14184 1.05612 1.15810 0.38760 0.19261 0.38953 1.13260 0.85903 0.98732 0.85401 1.14801 1.05506 1.15296 0.38951 0.19172 0.38871 1.17470 0.81380 0.79607 0.40145 0.86167 0.77411 0.74380 0.05719 0.08614 0.01618 1.17471 0.81376 0.79307 0.43188 0.81855 0.79158 0.76701 0.04255 0.03556 0.08364 1.17470 0.81376 0.79302 0.43184 0.82207 0.78569 0.76957 0.04362 0.03405 0.08438 1.17456 0.81409 0.81023 0.21200 0.79316 0.87095 0.79835 0.14727 0.08554 0.14075 1.17456 0.81409 0.81018 0.21248 0.79436 0.86830 0.79987 0.14568 0.08309 0.14523 0.46561 0.12539 0.46561 0.12524 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F F O O O O C C C C C H H -0.127222 -0.128016 -0.137330 -0.148734 -0.149337 -0.136592 -0.374636 -0.373875 -0.158628 -0.158937 0.274890 0.247710 0.247294 0.153089 0.152181 0.408994 0.409148 0.00000 -1.85068781e-02 -2.11573008e-01 1.32153559e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0470 -0.5378 0.0336 0.5409 -64.9501 -95.7602 -79.8351 -0.2614 12.6445 -0.5133 15.2317 -15.5784 0.3467 -0.2614 12.6445 -0.5133 -1.4399 31.0951 -0.0916 0.6690 -22.7170 -0.5252 -0.3843 -7.0431 1.2812 -13.3644 -1181.8913 -782.4800 -512.9366 0.3834 159.3795 3.2158 -4.1735 47.8040 -3.1646 -395.8836 -246.7561 -206.8205 -4.2296 5.1990 -0.5484 0 -1090.5769991 3.204E-9 6.66E-5 11.324377,-11.5821357,0.2577586,-0.1943551,9.4009135,-0.3816059 C01 [X(C5H2F6O4)] -0.0185069 -0.211573 0.0132154 @ 0.000003972 0.000014158 -0.000010371 -0.000002674 0.000000619 0.000013377 0.000045739 0.000073864 -0.000060392 0.000065996 0.000061801 0.000072811 -0.000029215 0.000038119 -0.000051600 -0.000135531 0.000115576 0.000079266 0.000000674 -0.000025044 -0.000027260 0.000037134 0.000010511 0.000009138 -0.000026048 0.000000004 0.000025695 0.000005312 0.000032834 0.000007878 0.000000343 -0.000000316 0.000056118 -0.000158285 -0.000158176 -0.000042949 0.000203235 -0.000174008 -0.000132420 0.000032923 0.000033101 -0.000014347 -0.000042042 -0.000017161 0.000061511 0.000004127 -0.000004804 0.000008296 -0.000005660 -0.000001078 0.000005251 238.04151919999998 AuxInfo=1/0/N:14,15,12,13,11,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,14)(13,15)/CRV:1.3,2.3,13.1,15.1/rA:17FFFFFFOOO1O1CCCC3C3HH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000067827 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H2F6O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 238.04151919999998 0 1 AuxInfo=1/0/N:14,15,12,13,11,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,14)(13,15)/CRV:1.3,2.3,13.1,15.1/rA:17FFFFFFOOO1O1CCCC3C3HH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18863.inp" -scrdir="/scratch/" chk=000067827-Freq.chk nprocshared=8 mem=31GB #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 000067827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 19 19 16 16 16 16 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 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| 0.000213 0.000067 0.030877 0.015079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.304102e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.5117196068 154 368 154 59 59 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 0 238.04151919999998 AuxInfo=1/0/N:14,15,12,13,11,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,14)(13,15)/CRV:1.3,2.3,13.1,15.1/rA:17FFFFFFOOO1O1CCCC3C3HH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.276580 0.000000 2.833097 2.729428 0.000000 3.636767 2.774806 2.288886 0.000000 2.784757 3.637587 4.273774 3.529836 0.000000 2.723201 2.839996 4.828843 4.280243 2.288360 0.000000 2.870647 4.336380 2.768872 3.608545 3.308815 4.856995 0.000000 4.339548 2.879200 4.895917 3.352951 3.607046 2.757323 5.873914 0.000000 4.215781 4.757045 3.414015 2.713543 3.245117 5.179249 2.339391 5.234128 0.000000 4.751734 4.192589 5.157990 3.222479 2.714425 3.426461 5.193004 2.339255 3.893159 0.000000 1.413050 1.413747 2.415011 2.398887 2.399784 2.415071 3.117041 3.131074 3.618710 3.604672 0.000000 2.434280 2.416499 1.416138 1.423104 2.984758 3.843977 2.394661 3.903577 2.474643 3.810888 1.570832 0.000000 2.417001 2.433638 3.844813 2.990564 1.423483 1.415301 3.872777 2.395349 3.834009 2.474644 1.571033 2.647915 0.000000 3.090328 3.858883 2.423501 2.412945 2.872883 4.528220 1.378041 4.937584 1.237720 4.098292 2.679375 1.558553 3.275677 0.000000 3.857439 3.079763 4.532535 2.881371 2.412835 2.425501 4.913995 1.377960 4.121762 1.237858 2.677082 3.277075 1.558689 3.950385 0.000000 3.738372 5.299880 3.687225 4.365203 3.755250 5.549332 0.995474 6.635020 2.476321 5.670564 4.028709 3.287753 4.576994 1.967910 5.561482 0.000000 5.301240 3.739427 5.584112 3.793891 4.363580 3.680443 6.634223 0.995514 5.707712 2.475854 4.038036 4.602545 3.288270 5.581567 1.967740 7.357015 0.000000 C5H2F6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.04151919999998 AuxInfo=1/0/N:14,15,12,13,11,3,4,5,6,1,2,7,9,8,10/E:(1,2)(3,4)(6,7,8,9)(10,11)(12,14)(13,15)/CRV:1.3,2.3,13.1,15.1/rA:17FFFFFFOOO1O1CCCC3C3HH/rB:;;;;;;;;;s1s2;s3s4s11;s5s6s11;s7s9s12;s8s10s13;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.8194140 0.5324007 0.4920262 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 24192 LenC2= 4062 LenP2D= 14086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.04D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1090.17996878526 -1089.55742961074 0.622539174524 -1090.13741724142 -0.579987630685 -1090.50113446877 -0.363717227353 -1090.54377087993 -0.042636411152 -1090.57620083780 -0.032429957877 -1090.57697710711 -0.000776269309 -1090.57700104765 -0.000023940538 -1090.57700565927 -0.000004611620 -1090.57699760623 0.000008053037 -1090.57699512747 0.000002478762 -1090.57699834774 -0.000003220265 -1090.57699832262 0.000000025119 -1090.57699837186 -0.000000049248 -1090.57699837291 -0.000000001043 -1090.57699837294 -0.000000000037 -1090.57699837300 -0.000000000057 -1090.57699837302 -0.000000000015 -1090.57699837 18 1.086254115958e+03 -5.000366908708e+03 1.614024074770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182076. IVT= 92136 IEndB= 92136 NGot= 4160749568 MDV= 4089429353 LenX= 4089429353 LenY= 4089405196 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= 11935 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095372. 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= 11935 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= 1.04D-14 1.85D-09 XBig12= 1.36D+02 5.76D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.04D-14 1.85D-09 XBig12= 1.32D+02 2.62D+00. 51 vectors produced by pass 2 Test12= 1.04D-14 1.85D-09 XBig12= 3.88D-01 9.13D-02. 51 vectors produced by pass 3 Test12= 1.04D-14 1.85D-09 XBig12= 7.54D-04 4.60D-03. 50 vectors produced by pass 4 Test12= 1.04D-14 1.85D-09 XBig12= 4.11D-07 7.37D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.85D-09 XBig12= 8.30D-11 8.19D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.85D-09 XBig12= 1.81D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.67D-15 Solved reduced A of dimension 272 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.608 -0.214 75.255 -12.000 -0.157 60.620 100.748 -1.048 172.836 -25.731 -0.605 104.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT492.900S Thu Jun 1 18:24:52 2017 -24.33631 -24.33611 -24.33396 -24.33391 -24.33319 -24.33297 -18.86407 -18.86385 -18.82494 -18.82476 -10.14513 -10.14183 -10.14165 -10.09820 -10.09803 -1.21073 -1.19461 -1.18257 -1.14479 -1.14225 -1.13898 -1.07460 -1.07434 -0.99914 -0.99898 -0.79551 -0.73976 -0.68160 -0.63853 -0.60518 -0.57672 -0.56388 -0.55028 -0.54064 -0.52630 -0.52037 -0.50853 -0.46073 -0.46020 -0.44715 -0.44469 -0.42679 -0.42230 -0.40890 -0.40329 -0.39979 -0.39678 -0.39629 -0.39266 -0.38595 -0.38182 -0.38069 -0.37919 -0.36318 -0.34162 -0.32748 -0.32613 -0.28858 -0.28672 -0.12419 -0.12043 -0.05775 -0.05674 -0.00742 0.00039 0.00734 0.04325 0.04627 0.06615 0.09393 0.09699 0.13066 0.13195 0.16704 0.18019 0.19865 0.22965 0.23484 0.24286 0.27748 0.27936 0.28450 0.30540 0.30866 0.36499 0.37545 0.39147 0.39532 0.42484 0.42982 0.44628 0.46292 0.47391 0.54429 0.55713 0.56138 0.61708 0.62933 0.63318 0.65809 0.68276 0.70648 0.71953 0.72480 0.72619 0.74242 0.78360 0.79962 0.82477 0.83746 0.84964 0.86039 0.88383 0.91465 0.94654 0.95190 0.98419 1.00155 1.01422 1.02053 1.07451 1.08034 1.09529 1.10824 1.13610 1.14682 1.14972 1.19713 1.26566 1.58019 1.59064 1.64380 1.70215 1.81400 1.87115 1.97517 1.98287 2.04243 2.04386 22.15931 22.31829 22.40703 22.43009 22.43627 41.40187 41.40695 41.47178 41.49746 52.89537 52.92921 52.96358 52.96969 52.97571 52.98299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F F O O O O C C C C C H H -0.127230 -0.128012 -0.137330 -0.148720 -0.149352 -0.136592 -0.374639 -0.373875 -0.158619 -0.158943 0.274901 0.247663 0.247336 0.153091 0.152180 0.408996 0.409145 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 15 F F F F F F O O O O C C C C C -0.127230 -0.128012 -0.137330 -0.148720 -0.149352 -0.136592 0.034357 0.035271 -0.158619 -0.158943 0.274901 0.247663 0.247336 0.153091 0.152180 0.00000 1.68683671e-02 2.11304964e-01 1.85518695e-02 6.86081827e+01 -2.13769113e-01 7.52553232e+01 -1.20002363e+01 -1.56846046e-01 6.06204103e+01 -6.9875 -0.0010 -0.0007 -0.0007 5.5200 12.3450 28.4025 30.4733 52.6885 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 28.2361 30.3743 52.6877 76.4637 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