Gaussian 09 GINC-KIMIK2031 CBGUSER 000096691 EM64L-G09RevD.01 29-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 169.08020959999993 0 1 AuxInfo=1/0/N:12,11,8,10,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19FFFOC3C3C3C3CC3C3CHHHHHHH/rB:;;;;s5;s4s6;s5;s1s2s3s5;s7;s8s10;s4;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27020.inp" -scrdir="/scratch/" chk=000096691.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 000096691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 5 5 5 6 6 7 8 8 10 10 11 12 12 12 9 9 9 7 12 6 8 9 7 13 10 11 14 11 15 16 17 18 19 1.3661 1.3659 1.365 1.361 1.4268 1.3949 1.395 1.4911 1.3948 1.0872 1.3948 1.3948 1.0865 1.3949 1.0847 1.0862 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 7 6 6 8 5 5 7 4 4 6 5 5 11 1 1 1 2 2 3 7 7 11 8 8 10 4 4 4 17 17 18 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 8 9 9 7 13 13 6 10 10 11 14 14 2 3 5 3 5 5 11 15 15 10 16 16 17 18 19 18 19 19 117.0728 119.9958 120.018 119.9862 120.0007 120.1941 119.8053 120.0102 119.9887 120.0011 119.9996 121.0839 118.9165 105.093 105.5375 113.6402 105.5469 113.6101 112.6326 120.004 123.8527 116.1433 119.9987 119.9513 120.05 111.557 111.5529 107.1657 112.2819 106.9605 106.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 12 12 7 7 7 8 8 9 9 6 6 9 9 6 6 6 8 8 8 5 5 13 13 4 4 6 6 5 5 14 14 7 7 15 15 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 7 7 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 6 10 17 18 19 7 13 7 13 11 14 11 14 1 2 3 1 2 3 4 10 4 10 11 15 11 15 10 16 10 16 8 16 8 16 -179.9684 0.003 63.2294 -63.2383 179.9928 0.0047 179.9958 -179.9908 0.0002 -0.0095 -179.9921 179.9861 0.0034 179.9867 -59.9115 60.0327 -0.0089 120.0929 -119.9628 179.9667 -0.0047 -0.0244 -179.9959 -179.9619 0.0293 0.0095 -179.9993 0.0142 -179.998 179.9973 -0.015 -0.0142 179.998 179.9939 0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19579 LenC2= 3466 LenP2D= 12311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.71D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00883 0.01337 0.01658 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02167 0.02208 0.10124 0.10471 0.10650 0.10694 0.14409 0.16000 0.16000 0.16000 0.16019 0.16077 0.16263 0.21815 0.22108 0.23646 0.24032 0.25000 0.25000 0.25011 0.25285 0.28241 0.34013 0.34154 0.34207 0.34234 0.35107 0.35211 0.35252 0.35723 0.38676 0.42305 0.43380 0.46229 0.46470 0.46655 0.48119 0.49645 0.51714 0.51869 0.55283 RFO step: Lambda=-8.01669143D-06. 1 2 3 0.00102121 0.00000172 0.00000000 0.00000154 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.67252 2.68863 2.68889 2.63996 2.76570 2.66327 2.67429 2.84197 2.67416 2.06734 2.68263 2.66413 2.06515 2.66990 2.06754 2.06934 2.09331 2.09331 2.07795 2.05676 2.11715 2.06088 2.10516 2.08283 2.12520 2.07516 2.00987 2.17560 2.09772 2.07118 2.10097 2.11103 1.85506 1.85475 1.97318 1.83644 1.96686 1.96706 2.08327 2.11121 2.08871 2.11423 2.08690 2.08205 1.94363 1.94362 1.83591 1.91213 1.91357 1.91357 -3.14151 0.00007 1.06991 -1.07005 3.14153 -0.00007 -3.14158 -3.14155 0.00013 0.00008 3.14158 3.14156 -0.00013 -3.14109 -1.03703 1.03831 0.00062 2.10468 -2.10316 -3.14156 0.00005 -0.00004 3.14156 3.14157 -0.00002 -0.00003 3.14156 -0.00007 3.14155 -3.14157 0.00005 0.00004 -3.14157 -3.14155 0.00002 -0.00066 0.00006 0.00001 0.00089 0.00115 0.00000 0.00015 -0.00045 -0.00003 -0.00011 -0.00023 -0.00023 -0.00012 -0.00007 -0.00022 -0.00007 -0.00023 -0.00023 -0.00017 0.00014 -0.00026 0.00027 -0.00001 0.00008 -0.00004 -0.00003 -0.00021 0.00020 0.00000 0.00019 -0.00016 -0.00003 -0.00022 -0.00018 0.00043 -0.00017 0.00007 0.00001 0.00007 0.00015 -0.00022 -0.00009 0.00006 0.00003 -0.00014 -0.00014 -0.00034 0.00033 0.00014 0.00014 0.00000 0.00000 0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00008 0.00001 0.00008 -0.00008 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 -0.00001 0.00060 0.00056 0.00082 0.00170 -0.00051 -0.00037 -0.00199 -0.00013 -0.00031 -0.00055 -0.00085 -0.00018 -0.00052 -0.00044 -0.00008 -0.00025 -0.00024 -0.00050 -0.00097 0.00050 -0.00001 -0.00049 -0.00067 0.00070 -0.00003 -0.00013 -0.00013 0.00027 -0.00012 -0.00029 0.00041 -0.00022 -0.00025 0.00005 -0.00036 0.00034 0.00035 0.00003 -0.00048 0.00045 0.00000 -0.00006 0.00006 -0.00055 -0.00055 0.00030 -0.00027 0.00057 0.00057 0.00001 0.00000 -0.00056 0.00058 0.00001 -0.00004 -0.00002 -0.00006 -0.00004 0.00004 0.00002 0.00007 0.00005 0.00003 0.00003 0.00006 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00119 0.00016 0.00007 0.00153 0.00243 0.00034 0.00072 -0.00033 0.00013 -0.00017 -0.00032 0.00000 -0.00027 0.00014 -0.00032 -0.00013 -0.00056 -0.00056 -0.00027 0.00042 -0.00137 0.00107 0.00031 0.00067 -0.00047 -0.00019 -0.00095 0.00091 0.00005 0.00102 -0.00089 -0.00013 -0.00082 -0.00057 0.00247 -0.00143 0.00009 -0.00006 0.00008 0.00116 -0.00125 -0.00044 0.00040 0.00004 -0.00064 -0.00062 -0.00316 0.00288 0.00067 0.00067 -0.00004 -0.00001 0.00143 -0.00139 0.00002 0.00010 0.00003 0.00008 0.00001 -0.00011 0.00000 -0.00009 0.00001 0.00019 0.00100 -0.00083 0.00017 0.00098 -0.00085 -0.00003 -0.00006 0.00004 0.00001 0.00000 0.00001 0.00003 0.00004 0.00008 0.00005 -0.00003 -0.00005 -0.00004 -0.00002 -0.00005 -0.00002 -0.00120 0.00076 0.00064 0.00235 0.00413 -0.00017 0.00035 -0.00232 0.00000 -0.00048 -0.00087 -0.00085 -0.00044 -0.00038 -0.00076 -0.00021 -0.00081 -0.00080 -0.00076 -0.00055 -0.00088 0.00106 -0.00018 0.00000 0.00022 -0.00022 -0.00108 0.00077 0.00031 0.00090 -0.00119 0.00029 -0.00104 -0.00082 0.00252 -0.00179 0.00043 0.00028 0.00011 0.00069 -0.00080 -0.00044 0.00034 0.00010 -0.00119 -0.00118 -0.00286 0.00261 0.00123 0.00124 -0.00004 -0.00001 0.00087 -0.00081 0.00003 0.00006 0.00001 0.00002 -0.00003 -0.00007 0.00002 -0.00002 0.00006 0.00021 0.00103 -0.00078 0.00017 0.00099 -0.00082 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00003 0.00003 0.00005 0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 2.67132 2.68939 2.68953 2.64231 2.76983 2.66311 2.67464 2.83965 2.67416 2.06686 2.68176 2.66328 2.06470 2.66952 2.06678 2.06913 2.09251 2.09251 2.07718 2.05621 2.11627 2.06194 2.10498 2.08283 2.12542 2.07494 2.00879 2.17637 2.09803 2.07208 2.09979 2.11132 1.85403 1.85392 1.97570 1.83465 1.96729 1.96734 2.08338 2.11189 2.08791 2.11379 2.08724 2.08216 1.94244 1.94244 1.83305 1.91474 1.91480 1.91480 -3.14154 0.00006 1.07078 -1.07085 3.14156 -0.00001 -3.14157 -3.14153 0.00009 0.00002 -3.14158 3.14153 -0.00007 -3.14087 -1.03600 1.03754 0.00079 2.10567 -2.10398 -3.14158 0.00000 -0.00001 3.14157 3.14158 -0.00001 0.00000 3.14159 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001150 0.000222 0.004031 0.001021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.164733e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 5 5 5 6 6 7 8 8 10 10 11 12 12 12 9 9 9 7 12 6 8 9 7 13 10 11 14 11 15 16 17 18 19 1.4142 1.4228 1.4229 1.397 1.4635 1.4093 1.4152 1.5039 1.4151 1.094 1.4196 1.4098 1.0928 1.4129 1.0941 1.095 1.1077 1.1077 1.0996 -DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = 0.0012|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 A27 A28 A29 A30 A31 7 6 6 8 5 5 7 4 4 6 5 5 11 1 1 1 2 2 3 7 7 11 8 8 10 4 4 4 17 17 18 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 8 9 9 7 13 13 6 10 10 11 14 14 2 3 5 3 5 5 11 15 15 10 16 16 17 18 19 18 19 19 117.8435 121.3035 118.0797 120.6168 119.3372 121.7648 118.898 115.1571 124.6526 120.1903 118.6699 120.3769 120.9532 106.2873 106.2691 113.0546 105.2201 112.6927 112.7042 119.3626 120.9633 119.6741 121.1364 119.5707 119.2929 111.3616 111.361 105.1898 109.557 109.6393 109.6392 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 12 12 7 7 7 8 8 9 9 6 6 9 9 6 6 6 8 8 8 5 5 13 13 4 4 6 6 5 5 14 14 7 7 15 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 7 7 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 6 10 17 18 19 7 13 7 13 11 14 11 14 1 2 3 1 2 3 4 10 4 10 11 15 11 15 10 16 10 16 8 16 8 -179.9951 0.0042 61.3012 -61.3092 179.9962 -0.004 -179.9994 -179.9974 0.0072 0.0046 -180.0005 179.9979 -0.0073 -179.9709 -59.4175 59.491 0.0356 120.589 -120.5024 -179.9981 0.0026 -0.0026 179.9981 179.9989 -0.001 -0.0018 179.9983 -0.0038 179.9974 180.0014 0.0027 0.0025 180.0012 -179.9976 -DE/DX = 0.0|-DE/DX = 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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.08020959999993 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13097 0.86127 1.02848 0.89988 1.26779 1.25884 1.41076 0.39964 0.39529 0.49943 1.13098 0.86127 1.02849 0.90408 1.39865 1.31185 1.22413 0.48344 0.43088 0.37464 1.13098 0.86127 1.02848 0.90386 1.40228 1.31218 1.22061 0.48516 0.43111 0.37208 1.13221 0.85947 0.94004 0.88032 0.97409 1.18981 1.30914 0.11189 0.37138 0.46756 1.17425 0.81405 0.75764 0.36762 0.87883 0.94367 0.83035 -0.10103 -0.21087 0.23314 1.17426 0.81401 0.74694 0.55870 0.90856 0.95897 0.79120 0.07150 0.21559 0.22447 1.17438 0.81400 0.78007 0.23772 0.87173 0.88398 0.81701 -0.12815 -0.03147 0.19011 1.17432 0.81406 0.74966 0.55668 0.94761 0.92440 0.77187 0.13605 0.09904 0.23576 1.17470 0.81376 0.82318 0.26419 0.91399 0.72983 0.71280 0.11326 0.10950 0.08193 1.17428 0.81410 0.75094 0.51271 0.95329 0.91470 0.79205 0.13633 0.05039 0.27607 1.17438 0.81407 0.75498 0.52621 0.92279 0.95010 0.75085 -0.04306 0.14205 0.23323 1.17427 0.81430 0.74887 0.68177 0.73663 0.95747 0.97476 0.08062 0.21488 0.17965 0.51169 0.20698 0.51567 0.21629 0.51906 0.22114 0.51941 0.24174 0.51624 0.25743 0.51623 0.25749 0.51554 0.22891 -5.0409 -2.0866 -0.0046 5.4557 -60.7429 -65.2624 -71.7212 0.4516 0.0030 -0.0044 5.1659 0.6464 -5.8124 0.4516 0.0030 -0.0044 -64.0426 -9.9709 -0.0041 8.1777 -2.8771 0.0808 7.2186 2.2691 0.0146 0.0085 -1856.9161 -500.0648 -144.5561 -24.2603 0.2956 18.4778 -0.0030 -0.0660 0.0059 -439.5698 -381.1050 -126.1025 0.1181 0.0021 -3.0918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.08020959999993 AuxInfo=1/0/N:12,11,8,10,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19FFFOC3C3C3C3CC3C3CHHHHHHH/rB:;;;;s5;s4s6;s5;s1s2s3s5;s7;s8s10;s4;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.270004 0.000000 2.269845 2.260936 0.000000 6.078908 5.185268 5.186265 0.000000 2.434667 2.436580 2.436856 3.674601 0.000000 3.725605 2.997646 2.998538 2.373798 1.409344 0.000000 4.872387 4.325476 4.326179 1.397007 2.437836 1.415103 0.000000 2.779723 3.539166 3.538835 4.231954 1.415174 2.462012 2.838062 0.000000 1.414235 1.422760 1.422899 4.870055 1.503906 2.498659 3.802030 2.536197 0.000000 5.063865 5.037333 5.037587 2.494416 2.819482 2.457264 1.419586 2.458360 4.323140 0.000000 4.189510 4.706207 4.706048 3.757110 2.429937 2.823987 2.445051 1.409795 3.817345 1.412852 0.000000 7.321268 6.566914 6.567737 1.463547 4.886681 3.718112 2.450200 5.140711 6.203711 2.890507 4.302238 0.000000 4.111011 2.878545 2.879978 2.556115 2.192347 1.093990 2.166930 3.460912 2.722214 3.440415 3.917825 4.017156 0.000000 2.411844 3.792757 3.792048 5.324267 2.181999 3.449615 3.930868 1.092828 2.756229 3.451180 2.183263 6.213305 4.363709 0.000000 6.126609 6.100839 6.101082 2.784828 3.913497 3.453923 2.193270 3.443109 5.417216 1.094093 2.173414 2.586795 4.348895 4.347334 0.000000 4.827026 5.618489 5.618123 4.655598 3.424385 3.919027 3.435168 2.170337 4.702739 2.170076 1.095047 4.958253 5.012833 2.512325 2.490283 0.000000 7.518050 7.065483 6.770414 2.133099 5.120151 4.091624 2.777459 5.195934 6.491168 2.879130 4.230202 1.107734 4.518507 6.224719 2.383117 4.753842 0.000000 7.517990 6.769952 7.066382 2.133092 5.120227 4.091700 2.777506 5.196021 6.491273 2.879178 4.230262 1.107734 4.518561 6.224799 2.383139 4.753888 1.809879 0.000000 8.122860 7.159245 7.160227 2.048031 5.707028 4.421341 3.324699 6.118437 6.915313 3.962295 5.367496 1.099601 4.478480 7.204327 3.680635 6.054178 1.804156 1.804154 0.000000 1.8644715 0.5142673 0.4381812 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 3741 NPrTT= 19579 LenC2= 3453 LenP2D= 12221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.10D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -682.832329196971 -682.874907278457 -0.042578081485 -683.015592743557 -0.140685465100 -683.021255594510 -0.005662850953 -683.025428142171 -0.004172547661 -683.026142658431 -0.000714516260 -683.026158195049 -0.000015536618 -683.026160332088 -0.000002137039 -683.026126804575 0.000033527513 -683.026126909324 -0.000000104749 -683.026126947638 -0.000000038314 -683.026126979554 -0.000000031916 -683.026126984297 -0.000000004744 -683.026126984360 -0.000000000062 -683.026126984390 -0.000000000030 -683.026126984379 0.000000000011 -683.026126984 16 6.808423059481e+02 -3.032582761695e+03 9.562938778491e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98324343e+00 -8.20932388e-01 -1.82553441e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 9 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.023233127 -0.035691278 0.000549239 0.004150738 0.026799944 -0.037848180 0.005525230 0.027071850 0.038655429 0.002715808 0.033585271 -0.000028617 -0.001357541 -0.003196386 -0.001192542 0.006789328 0.018580574 -0.000048840 -0.002616282 -0.011793134 0.000079104 0.009459571 -0.017034989 -0.000038237 -0.022303093 -0.011208364 -0.000129398 -0.002254756 -0.024363524 0.000006017 0.001766719 -0.002697148 0.000031344 -0.019850912 0.007705584 -0.000025479 -0.001253314 0.005642717 -0.000011218 0.005451268 -0.001255796 -0.000027836 -0.006332454 0.002951430 -0.000006707 -0.001040928 -0.005428947 0.000011903 -0.001293627 -0.008010670 0.003928790 -0.001308358 -0.007988408 -0.003894531 0.000519478 0.006331272 -0.000010241 0.038655429 0.013466849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.040449398887 -683.040504475917 -0.000055077030 -683.040500159066 0.000004316851 -683.040523632478 -0.000023473413 -683.040524778792 -0.000001146314 -683.040524836300 -0.000000057508 -683.040524844964 -0.000000008663 -683.040524846532 -0.000000001569 -683.040524846586 -0.000000000053 -683.040524846601 -0.000000000015 -683.040524846606 -0.000000000005 -683.040524847 11 6.799549880450e+02 -3.005046783954e+03 9.432021401449e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 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 -24.303771 -24.296724 -24.296674 -18.810823 -10.149441 -9.988312 -9.965645 -9.950125 -9.931854 -9.931169 -9.930523 -9.927892 -1.183345 -1.109623 -1.102513 -0.988780 -0.807264 -0.729711 -0.710010 -0.652266 -0.640404 -0.575650 -0.562003 -0.516711 -0.510636 -0.509931 -0.465664 -0.456343 -0.446615 -0.428993 -0.405399 -0.392527 -0.386031 -0.383546 -0.365957 -0.365261 -0.355461 -0.348969 -0.348633 -0.338887 -0.331952 -0.299347 -0.297661 -0.254246 -0.215540 -0.076384 -0.051130 0.026399 0.036757 0.047252 0.047832 0.077455 0.084810 0.111509 0.120404 0.135546 0.146439 0.154770 0.155181 0.166365 0.197611 0.206989 0.216326 0.217243 0.237388 0.253483 0.255384 0.284733 0.293338 0.293594 0.306897 0.322534 0.326643 0.343557 0.369976 0.374615 0.376891 0.389691 0.390838 0.399040 0.421592 0.438301 0.445002 0.459394 0.466682 0.508701 0.582741 0.593111 0.613623 0.627296 0.671408 0.703267 0.751259 0.752306 0.767515 0.783029 0.807085 0.845245 0.882619 0.898691 0.899303 0.933049 0.956318 0.981230 1.009178 1.027184 1.030114 1.037210 1.060090 1.080743 1.087320 1.101789 1.125491 1.157989 1.218211 1.264967 1.353707 1.448909 1.759519 1.765288 1.865937 2.186220 22.206163 22.402709 22.497908 22.517416 22.541839 22.621509 22.680363 22.754053 41.539080 52.899678 52.939290 53.064223 37.166675 37.166970 37.167128 29.116336 15.965102 15.956915 15.958249 15.953844 15.955647 15.954867 15.953403 15.954816 3.298798 3.870357 3.884156 2.540259 1.584413 1.820655 1.663991 1.658194 2.292023 1.775122 1.961792 1.562692 2.622672 2.715121 1.526009 1.561502 1.526597 1.177164 1.292408 1.557521 3.067057 2.960850 1.898213 2.088619 2.905806 2.485337 1.837185 3.505222 2.346995 1.572491 2.115312 1.305424 1.727586 1.675679 1.606123 2.305073 2.950186 3.867612 2.483724 1.238613 1.527391 2.409960 1.227738 1.302358 1.442849 1.202330 1.958405 1.515890 2.151612 1.354754 1.195685 1.100096 1.655094 1.350002 1.429640 2.220729 1.453443 1.791727 1.465305 1.548718 1.373292 1.943308 1.673921 1.535408 2.267252 1.522721 2.089653 2.105693 2.324935 1.587600 2.014411 2.125244 1.564869 2.053567 2.366479 3.104447 2.399939 2.073511 2.403024 2.641173 2.701083 3.059093 2.785310 3.154541 3.097174 2.997236 3.313285 2.958233 2.851923 2.951077 3.472712 3.148400 2.952913 2.850665 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111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13102 0.86124 1.03058 0.91024 1.25449 1.25071 1.40637 0.40625 0.41343 0.50324 1.13104 0.86124 1.03066 0.91471 1.40398 1.29672 1.20564 0.49482 0.43830 0.39018 1.13104 0.86124 1.03066 0.91472 1.40398 1.29718 1.20514 0.49486 0.43859 0.38995 1.13233 0.85936 0.94577 0.90021 0.96633 1.15599 1.30918 0.14336 0.37341 0.47712 1.17430 0.81408 0.75743 0.38778 0.86659 0.93354 0.82780 -0.11643 -0.20877 0.23899 1.17432 0.81401 0.74872 0.57765 0.89977 0.95442 0.77857 0.07313 0.20067 0.22403 1.17447 0.81402 0.77848 0.29580 0.85545 0.87049 0.80428 -0.11136 -0.04732 0.20042 1.17436 0.81410 0.74992 0.56899 0.94154 0.91214 0.76792 0.12970 0.09933 0.23811 1.17491 0.81369 0.81742 0.35490 0.87966 0.71046 0.68765 0.10967 0.10330 0.08095 1.17434 0.81415 0.74989 0.52996 0.94427 0.89761 0.78855 0.13540 0.04185 0.27523 1.17441 0.81412 0.75560 0.53172 0.91128 0.94343 0.74950 -0.05465 0.13191 0.23753 1.17435 0.81432 0.74848 0.68964 0.70596 0.96409 0.96606 0.07032 0.21903 0.18446 0.50747 0.21009 0.51139 0.22167 0.51456 0.23606 0.51479 0.25107 0.51122 0.26478 0.51122 0.26478 0.51220 0.23661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F O C C C C C C C C H H H H H H H -0.167583 -0.167294 -0.167362 -0.263049 0.324687 -0.445280 0.365263 -0.396104 0.267392 -0.351236 -0.194833 -0.536696 0.282442 0.266940 0.249380 0.234144 0.223998 0.223999 0.251191 0.00000 -2.09309348e+00 -8.82442965e-01 -1.28904920e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3201 -2.2429 -0.0033 5.7736 -60.3616 -64.9258 -72.3612 -0.6826 0.0010 -0.0003 5.5213 0.9571 -6.4783 -0.6826 0.0010 -0.0003 -70.4047 -9.4066 -0.0559 5.6780 -1.0356 -0.0596 7.1444 2.7425 -0.0161 -0.0051 -1872.4675 -537.2570 -151.4220 -35.5174 -0.3778 12.1400 -0.0121 -0.4761 -0.0382 -442.7359 -388.5058 -136.0253 -0.0270 -0.1366 -2.9977 0 -683.0405248 3.022E-9 4.282E-4 4.1049205,0.711553,-4.8164735,-0.5074766,0.0007619,-0.0002476 C01 [X(C8H7F3O1)] -2.0930935 -0.882443 -0.001289 @ -0.000287202 0.000641869 -0.000017997 0.000098303 0.000083946 0.000010386 0.000056609 0.000063072 -0.000048818 0.000525753 0.001093629 0.000001860 0.000728153 0.000713046 0.000019348 -0.000183333 -0.000047702 -0.000006496 0.000513541 -0.000946046 0.000003107 -0.000464338 -0.000183970 -0.000006025 -0.000185998 -0.001227242 0.000042423 -0.000031157 0.000380308 -0.000000640 0.000108855 -0.000194410 0.000003231 -0.001748579 -0.000875299 -0.000001691 -0.000010351 -0.000114597 0.000000500 -0.000052456 0.000122173 0.000001277 0.000264857 -0.000085940 -0.000001072 -0.000002628 0.000072079 0.000000323 0.000191611 0.000258382 -0.000068710 0.000190899 0.000257713 0.000068912 0.000287463 -0.000011010 0.000000083 169.08020959999993 AuxInfo=1/0/N:12,11,8,10,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19FFFOC3C3C3C3CC3C3CHHHHHHH/rB:;;;;s5;s4s6;s5;s1s2s3s5;s7;s8s10;s4;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000096691 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7F3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 169.08020959999993 0 1 AuxInfo=1/0/N:12,11,8,10,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19FFFOC3C3C3C3CC3C3CHHHHHHH/rB:;;;;s5;s4s6;s5;s1s2s3s5;s7;s8s10;s4;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27376.inp" -scrdir="/scratch/" chk=000096691-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 000096691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001750 0.000428 0.004872 0.001418 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.050220e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 698.8491231522 134 316 134 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.08020959999993 AuxInfo=1/0/N:12,11,8,10,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19FFFOC3C3C3C3CC3C3CHHHHHHH/rB:;;;;s5;s4s6;s5;s1s2s3s5;s7;s8s10;s4;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.270004 0.000000 2.269845 2.260937 0.000000 6.078908 5.185268 5.186265 0.000000 2.434667 2.436580 2.436856 3.674601 0.000000 3.725605 2.997646 2.998538 2.373798 1.409344 0.000000 4.872387 4.325476 4.326179 1.397007 2.437835 1.415103 0.000000 2.779723 3.539166 3.538836 4.231954 1.415174 2.462013 2.838062 0.000000 1.414235 1.422760 1.422900 4.870055 1.503906 2.498660 3.802030 2.536197 0.000000 5.063865 5.037333 5.037587 2.494416 2.819482 2.457264 1.419586 2.458359 4.323140 0.000000 4.189510 4.706207 4.706048 3.757110 2.429938 2.823988 2.445051 1.409795 3.817345 1.412852 0.000000 7.321268 6.566914 6.567736 1.463547 4.886680 3.718112 2.450200 5.140710 6.203711 2.890507 4.302238 0.000000 4.111011 2.878545 2.879978 2.556116 2.192347 1.093990 2.166930 3.460912 2.722214 3.440415 3.917826 4.017156 0.000000 2.411844 3.792757 3.792048 5.324267 2.181999 3.449616 3.930868 1.092829 2.756229 3.451180 2.183263 6.213305 4.363710 0.000000 6.126608 6.100839 6.101081 2.784828 3.913497 3.453922 2.193270 3.443108 5.417216 1.094093 2.173413 2.586795 4.348895 4.347334 0.000000 4.827026 5.618489 5.618123 4.655598 3.424385 3.919028 3.435168 2.170336 4.702739 2.170076 1.095046 4.958253 5.012833 2.512325 2.490282 0.000000 7.518050 7.065484 6.770415 2.133100 5.120151 4.091624 2.777459 5.195934 6.491168 2.879131 4.230203 1.107735 4.518507 6.224719 2.383118 4.753842 0.000000 7.517990 6.769952 7.066381 2.133092 5.120226 4.091699 2.777505 5.196020 6.491273 2.879178 4.230261 1.107734 4.518561 6.224798 2.383139 4.753887 1.809879 0.000000 8.122860 7.159244 7.160226 2.048031 5.707027 4.421341 3.324698 6.118436 6.915313 3.962294 5.367496 1.099601 4.478480 7.204327 3.680636 6.054178 1.804156 1.804155 0.000000 C8H7F3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.08020959999993 AuxInfo=1/0/N:12,11,8,10,6,5,7,9,1,2,3,4/E:(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19FFFOC3C3C3C3CC3C3CHHHHHHH/rB:;;;;s5;s4s6;s5;s1s2s3s5;s7;s8s10;s4;s6;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.8644712 0.5142673 0.4381812 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= 3741 NPrTT= 19579 LenC2= 3453 LenP2D= 12221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.10D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -682.845510716101 -682.866530732929 -0.021020016828 -683.027969320553 -0.161438587624 -683.036083486004 -0.008114165451 -683.039509440652 -0.003425954648 -683.040505876552 -0.000996435900 -683.040533011195 -0.000027134643 -683.040536048193 -0.000003036998 -683.040524033594 0.000012014599 -683.040524048529 -0.000000014935 -683.040524171369 -0.000000122841 -683.040524185455 -0.000000014086 -683.040524195317 -0.000000009862 -683.040524195425 -0.000000000108 -683.040524195441 -0.000000000016 -683.040524195456 -0.000000000015 -683.040524195 16 6.799549928775e+02 -3.005046772604e+03 9.432021323792e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146468. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.67D-15 1.67D-09 XBig12= 2.16D+02 9.42D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.67D-15 1.67D-09 XBig12= 5.35D+01 1.57D+00. 57 vectors produced by pass 2 Test12= 6.67D-15 1.67D-09 XBig12= 3.70D-01 1.02D-01. 57 vectors produced by pass 3 Test12= 6.67D-15 1.67D-09 XBig12= 2.30D-04 2.31D-03. 44 vectors produced by pass 4 Test12= 6.67D-15 1.67D-09 XBig12= 5.68D-08 3.00D-05. 9 vectors produced by pass 5 Test12= 6.67D-15 1.67D-09 XBig12= 4.95D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 6.67D-15 1.67D-09 XBig12= 9.93D-16 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.040 -6.162 96.845 -0.001 0.000 48.448 212.083 -13.726 204.772 -0.003 0.001 75.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT557.400S 2017-06-29T03:34:57.000+02:00 -24.30377 -24.29672 -24.29667 -18.81082 -10.14944 -9.98831 -9.96564 -9.95013 -9.93185 -9.93117 -9.93052 -9.92789 -1.18335 -1.10962 -1.10251 -0.98878 -0.80726 -0.72971 -0.71001 -0.65227 -0.64040 -0.57565 -0.56200 -0.51671 -0.51064 -0.50993 -0.46566 -0.45634 -0.44661 -0.42899 -0.40540 -0.39253 -0.38603 -0.38355 -0.36596 -0.36526 -0.35546 -0.34897 -0.34863 -0.33889 -0.33195 -0.29935 -0.29766 -0.25425 -0.21554 -0.07638 -0.05113 0.02640 0.03676 0.04725 0.04783 0.07745 0.08481 0.11151 0.12040 0.13555 0.14644 0.15477 0.15518 0.16636 0.19761 0.20699 0.21633 0.21724 0.23739 0.25348 0.25538 0.28473 0.29334 0.29359 0.30690 0.32253 0.32664 0.34356 0.36998 0.37461 0.37689 0.38969 0.39084 0.39904 0.42159 0.43830 0.44500 0.45939 0.46668 0.50870 0.58274 0.59311 0.61362 0.62729 0.67141 0.70327 0.75126 0.75231 0.76751 0.78303 0.80708 0.84524 0.88262 0.89869 0.89930 0.93305 0.95632 0.98123 1.00918 1.02718 1.03011 1.03721 1.06009 1.08074 1.08732 1.10179 1.12549 1.15799 1.21821 1.26497 1.35371 1.44891 1.75952 1.76529 1.86594 2.18622 22.20616 22.40271 22.49791 22.51742 22.54184 22.62151 22.68036 22.75405 41.53908 52.89968 52.93929 53.06422 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F O C C C C C C C C H H H H H H H -0.167582 -0.167293 -0.167362 -0.263048 0.324694 -0.445281 0.365260 -0.396108 0.267389 -0.351231 -0.194836 -0.536695 0.282443 0.266939 0.249379 0.234144 0.223997 0.223998 0.251191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F O C C C C C C C C -0.167582 -0.167293 -0.167362 -0.263048 0.324694 -0.162839 0.365260 -0.129169 0.267389 -0.101851 0.039309 0.162492 0.00000 2.09154161e+00 8.86111809e-01 -1.93606654e-04 1.22039926e+02 -6.16162577e+00 9.68447429e+01 -1.25443640e-03 -1.14891172e-04 4.84479194e+01 -18.3755 -11.0952 -6.7720 -0.0007 -0.0005 -0.0003 10.1399 74.9604 135.1557 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 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|A|A|A|A|A|A -18.0110 74.9496 135.1489 139.1072 200.5162 246.6136 261.3884 299.7299 304.3620 345.6178 433.5051 435.9947 481.4084 523.0626 548.7993 606.9402 618.9041 688.7871 691.7328 792.1734 816.3198 888.6308 894.8197 975.4735 980.5412 988.6371 992.2216 1008.5421 1058.6486 1103.1552 1113.9248 1156.2993 1180.5742 1208.6182 1284.7775 1300.9419 1393.8297 1434.3473 1447.9323 1469.3510 1474.5173 1480.3464 1592.6246 1623.2127 2959.8978 3047.4123 3129.0810 3144.1694 3166.7070 3170.4265 3184.1064 9.1127 3.5639 5.7751 7.2115 1.7357 3.7660 1.6973 10.1492 6.2912 7.7443 5.1574 6.6967 4.6484 9.1609 4.8920 11.7797 5.8564 8.2254 2.1777 1.4475 6.8950 1.5777 1.3780 1.3752 5.7549 8.6158 10.0605 5.7385 2.6600 1.7460 1.2600 1.3650 1.2127 2.2510 2.7428 1.6798 8.4226 1.4872 1.9943 1.0495 1.1057 2.4492 6.3940 6.5431 1.0334 1.1039 1.0992 1.0874 1.0935 1.0928 1.0971 0.0017 0.0118 0.0621 0.0822 0.0411 0.1349 0.0683 0.5372 0.3434 0.5450 0.5710 0.7500 0.6347 1.4767 0.8681 2.5567 1.3217 2.2992 0.6139 0.5352 2.7071 0.7340 0.6501 0.7710 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