Gaussian 09 GINC-KIMIK2035 CBGUSER 000055950 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.5527095999999 0 1 AuxInfo=1/0/N:17,15,14,13,11,10,12,16,1,2,3,4,8,7,9,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2,16.1,17.1/rA:20ClFFFO1O1NN2NC3C3C3C3C3C3CC3HHH/rB:;;;;;;;s5s6;s7;s8s10;s7s8;s9s10;s1s11;s13;s2s3s4s12;s14s15;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9232.inp" -scrdir="/scratch/" chk=000055950.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 000055950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R20 R21 1 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 13 14 15 15 17 14 16 16 16 9 9 10 12 18 11 12 13 11 13 14 16 15 17 17 19 20 1.7003 1.3659 1.3658 1.3647 1.2532 1.2535 1.3713 1.3671 1.0114 1.3761 1.3143 1.4216 1.392 1.3953 1.405 1.4745 1.3988 1.4006 1.3969 1.0882 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 A33 A34 10 10 12 11 5 5 6 7 7 11 8 8 10 7 7 8 9 9 10 1 1 11 13 13 17 2 2 2 3 3 4 14 14 15 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 12 18 18 12 6 13 13 11 13 13 10 14 14 8 16 16 10 15 15 11 17 17 17 19 19 3 4 12 4 12 12 15 20 20 107.7752 126.0524 126.1724 105.0449 122.6643 118.6761 118.6596 104.4011 132.2765 123.3223 110.8231 129.9957 119.1812 111.9556 121.3117 126.7327 124.2138 119.047 116.7391 117.5173 123.9918 118.491 121.2575 121.6517 117.0909 105.4729 105.9791 113.2672 105.9723 113.3432 112.1639 121.009 119.9583 119.0327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 12 12 18 18 10 10 18 18 12 12 11 11 5 5 6 6 7 7 13 13 7 7 11 11 8 8 10 10 7 7 7 8 8 8 9 9 10 10 1 1 11 11 13 13 19 19 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 11 11 12 12 13 13 13 13 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 11 13 11 13 8 16 8 16 10 14 7 16 10 15 10 15 8 14 8 14 9 15 9 15 1 17 1 17 2 3 4 2 3 4 17 19 17 19 15 20 15 20 14 20 14 20 0.0007 179.9884 179.9876 -0.0248 0.0023 179.9379 -179.9845 -0.049 0.0047 -179.9918 -0.0043 -179.9356 179.9373 0.0113 -0.1112 179.9629 -0.0034 179.9936 -179.9925 0.0045 0.078 -179.9946 -179.9364 -0.0089 0.0055 179.9966 -179.9907 0.0003 -179.9372 -59.8144 60.1471 -0.0118 120.111 -119.9275 179.9401 -0.0479 0.0087 -179.9794 179.9901 -0.0112 -0.0003 179.9984 -0.0044 179.9969 179.9841 -0.0146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 6328 NPrTT= 33261 LenC2= 5533 LenP2D= 18707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.22D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01103 0.01406 0.01710 0.01899 0.02049 0.02073 0.02078 0.02100 0.02103 0.02115 0.02118 0.02127 0.02139 0.02385 0.09472 0.10731 0.10757 0.14303 0.15942 0.16018 0.20020 0.22362 0.23388 0.24100 0.24932 0.25000 0.25000 0.25000 0.25000 0.25001 0.25147 0.28654 0.31380 0.35009 0.35048 0.36587 0.37241 0.39892 0.40943 0.42978 0.44675 0.45421 0.45590 0.45872 0.46382 0.46754 0.49783 0.50428 0.51588 0.51896 0.53131 0.62150 0.76902 0.80647 RFO step: Lambda=-3.47677256D-06. 1 2 0.00086690 0.00000067 0.00000060 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A32 A33 A34 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.38797 2.62792 2.68952 2.68968 2.43176 2.46663 2.61628 2.64338 1.93622 2.65637 2.53219 2.76140 2.71963 2.67289 2.67358 2.82844 2.66376 2.66609 2.67509 2.06614 2.06544 1.86139 2.15135 2.27044 1.81846 2.16199 2.08016 2.04103 1.83873 2.32691 2.11754 1.92380 2.28380 2.07558 1.98239 2.10853 2.19226 2.10227 2.11180 2.06911 2.09762 2.09745 2.08811 2.10683 2.07007 2.10628 1.88470 1.88448 1.97341 1.84257 1.93644 1.93647 2.10918 2.08339 2.09061 0.00005 -3.14154 3.14158 -0.00001 -0.00005 3.14155 -3.14157 0.00002 0.00002 3.14158 0.00002 -3.14158 3.14157 -0.00007 0.00017 -3.14147 -0.00005 3.14157 3.14155 -0.00002 0.00001 -3.14154 -3.14159 0.00005 0.00000 -3.14158 3.14156 -0.00002 -3.14116 -1.02068 1.02180 0.00043 2.12092 -2.11979 3.14159 0.00002 -0.00005 3.14156 -3.14156 0.00003 0.00002 -3.14158 0.00001 -3.14157 3.14159 0.00000 -0.00005 -0.00062 0.00008 0.00005 -0.00041 -0.00012 0.00009 0.00007 -0.00001 -0.00007 0.00010 -0.00023 0.00010 -0.00015 0.00023 0.00056 0.00014 0.00020 0.00010 0.00006 0.00003 0.00004 0.00007 -0.00012 0.00009 0.00037 0.00015 -0.00052 -0.00003 -0.00016 0.00020 0.00000 0.00010 -0.00010 -0.00010 0.00012 -0.00002 -0.00020 0.00027 -0.00007 -0.00007 0.00014 -0.00006 0.00001 0.00005 -0.00006 -0.00022 -0.00019 0.00036 -0.00024 0.00013 0.00011 0.00002 -0.00002 -0.00001 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 0.00001 -0.00001 -0.00001 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 0.00007 -0.00008 0.00001 0.00007 -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 0.00007 0.00021 0.00006 0.00007 0.00018 0.00011 0.00004 0.00014 0.00003 0.00009 0.00009 0.00007 0.00003 -0.00001 0.00005 0.00015 -0.00004 0.00004 0.00001 0.00003 0.00004 -0.00007 -0.00001 0.00007 -0.00004 0.00020 0.00002 -0.00022 0.00007 -0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00004 -0.00004 0.00000 -0.00040 0.00028 0.00012 0.00009 -0.00008 -0.00001 -0.00011 -0.00002 0.00012 -0.00008 -0.00010 -0.00002 -0.00008 0.00011 0.00016 0.00006 0.00002 -0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00008 0.00007 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00169 0.00005 -0.00004 -0.00093 -0.00037 0.00005 -0.00018 -0.00009 -0.00034 -0.00010 -0.00063 0.00015 -0.00022 0.00031 0.00113 0.00037 0.00034 0.00019 0.00008 -0.00002 0.00043 0.00035 -0.00079 0.00037 0.00076 0.00043 -0.00119 -0.00035 -0.00041 0.00076 -0.00001 0.00033 -0.00032 -0.00044 0.00054 -0.00010 0.00045 0.00018 -0.00063 -0.00053 0.00062 -0.00009 0.00030 0.00029 -0.00059 -0.00046 -0.00023 0.00168 -0.00123 0.00007 -0.00005 -0.00002 -0.00017 0.00019 -0.00009 -0.00006 -0.00005 -0.00002 0.00008 0.00010 0.00004 0.00006 -0.00003 0.00001 -0.00003 -0.00005 0.00050 0.00055 -0.00067 -0.00062 0.00008 0.00004 0.00005 0.00001 -0.00003 -0.00008 0.00000 -0.00005 0.00000 -0.00003 0.00005 0.00002 0.00012 0.00076 -0.00075 0.00014 0.00078 -0.00073 -0.00001 -0.00002 0.00004 0.00003 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00011 -0.00148 0.00011 0.00004 -0.00075 -0.00026 0.00010 -0.00005 -0.00006 -0.00025 0.00000 -0.00056 0.00018 -0.00024 0.00037 0.00127 0.00033 0.00037 0.00020 0.00012 0.00002 0.00036 0.00035 -0.00071 0.00033 0.00096 0.00046 -0.00142 -0.00028 -0.00044 0.00072 -0.00001 0.00035 -0.00034 -0.00041 0.00051 -0.00010 0.00005 0.00046 -0.00051 -0.00044 0.00054 -0.00010 0.00019 0.00027 -0.00046 -0.00054 -0.00033 0.00167 -0.00131 0.00018 0.00011 0.00004 -0.00014 0.00010 -0.00010 -0.00007 -0.00005 -0.00002 0.00009 0.00011 0.00004 0.00006 -0.00003 0.00002 -0.00003 -0.00006 0.00043 0.00047 -0.00060 -0.00055 0.00009 0.00004 0.00006 0.00002 -0.00004 -0.00009 0.00000 -0.00005 -0.00001 -0.00003 0.00004 0.00002 0.00010 0.00072 -0.00073 0.00013 0.00075 -0.00070 0.00000 -0.00002 0.00004 0.00003 -0.00005 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 3.38786 2.62644 2.68963 2.68971 2.43101 2.46637 2.61637 2.64333 1.93616 2.65611 2.53219 2.76084 2.71981 2.67265 2.67395 2.82971 2.66410 2.66647 2.67528 2.06626 2.06546 1.86176 2.15170 2.26973 1.81880 2.16295 2.08062 2.03962 1.83845 2.32647 2.11826 1.92379 2.28415 2.07524 1.98199 2.10904 2.19216 2.10232 2.11226 2.06861 2.09718 2.09799 2.08801 2.10703 2.07034 2.10582 1.88416 1.88414 1.97508 1.84126 1.93662 1.93658 2.10922 2.08324 2.09072 -0.00005 3.14158 3.14153 -0.00003 0.00004 -3.14152 -3.14153 0.00008 -0.00002 -3.14159 -0.00002 3.14155 -3.14119 0.00040 -0.00043 3.14116 0.00004 -3.14157 -3.14158 -0.00001 -0.00004 3.14156 -3.14159 0.00001 -0.00001 3.14157 -3.14158 0.00000 -3.14106 -1.01996 1.02108 0.00056 2.12166 -2.12049 3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 -3.14159 0.00001 3.14159 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000623 0.000147 0.003605 0.000867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.911602e-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 R20 R21 1 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 13 14 15 15 17 14 16 16 16 9 9 10 12 18 11 12 13 11 13 14 16 15 17 17 19 20 1.7928 1.3906 1.4232 1.4233 1.2868 1.3053 1.3845 1.3988 1.0246 1.4057 1.34 1.4613 1.4392 1.4144 1.4148 1.4967 1.4096 1.4108 1.4156 1.0934 1.093 -DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A27 A28 A29 A30 A31 A32 A33 A34 10 10 12 11 5 5 6 7 7 11 8 8 10 7 7 8 9 9 10 1 1 11 13 13 17 2 2 2 3 3 4 14 14 15 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 12 18 18 12 6 13 13 11 13 13 10 14 14 8 16 16 10 15 15 11 17 17 17 19 19 3 4 12 4 12 12 15 20 20 106.6499 123.2635 130.0866 104.1901 123.8732 119.1842 116.9426 105.3514 133.3222 121.3263 110.2258 130.852 118.9222 113.5828 120.81 125.6073 120.4513 120.9972 118.5515 120.185 120.1751 119.6399 120.7127 118.6064 120.6809 107.9854 107.9727 113.0683 105.5713 110.95 110.9517 120.8473 119.3693 119.7834 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 12 12 18 18 10 10 18 18 12 12 11 11 5 5 6 6 7 7 13 13 7 7 11 11 8 8 10 10 7 7 7 8 8 8 9 9 10 10 1 1 11 11 13 13 19 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 10 10 12 12 12 12 11 11 12 12 13 13 13 13 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 11 13 11 13 8 16 8 16 10 14 7 16 10 15 10 15 8 14 8 14 9 15 9 15 1 17 1 17 2 3 4 2 3 4 17 19 17 19 15 20 15 20 14 20 14 0.003 180.0031 179.9995 -0.0005 -0.0026 -180.0026 -179.9987 0.0013 0.0011 -180.0006 0.001 180.0009 -180.0013 -0.0041 0.01 180.0071 -0.0026 -180.0012 -180.0027 -0.0012 0.0003 180.0031 -179.9996 0.0031 -0.0001 180.0009 -180.0019 -0.001 -179.9755 -58.4806 58.545 0.0246 121.5195 -121.4549 179.9999 0.0011 -0.0029 179.9983 180.0022 0.0016 0.0012 -179.9994 0.0008 180.0013 -180.0004 -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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.5527095999999 AuxInfo=1/0/N:17,15,14,13,11,10,12,16,1,2,3,4,8,7,9,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2,16.1,17.1/rA:20ClFFFO1O1NN2NC3C3C3C3C3C3CC3HHH/rB:;;;;;;;s5s6;s7;s8s10;s7s8;s9s10;s1s11;s13;s2s3s4s12;s14s15;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.545203 0.000000 6.460158 2.174080 0.000000 6.441313 2.180472 2.180339 0.000000 6.643805 7.996211 7.083319 7.063529 0.000000 6.670816 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22401 0.97481 1.00899 1.09893 0.91214 1.80209 1.78509 1.80131 0.22641 0.22803 0.22726 0.92616 0.70709 0.90677 0.86844 0.53020 0.92062 1.13100 0.86122 1.03333 0.89860 1.25849 1.25584 1.41272 0.38668 0.38036 0.49223 1.13099 0.86125 1.03033 0.90420 1.39701 1.31235 1.22146 0.47886 0.42771 0.36469 1.13099 0.86125 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0.72394 0.11569 0.07834 0.06587 1.17432 0.81406 0.75067 0.52033 0.91514 0.93838 0.78677 0.01614 0.03640 0.22577 0.47747 0.14535 0.50708 0.19519 0.51199 0.22202 -2.3132 -1.7923 -0.0071 2.9263 -110.9761 -109.6293 -101.0489 15.6798 -0.0112 -0.0039 -3.7580 -2.4112 6.1692 15.6798 -0.0112 -0.0039 -6.4146 46.6457 -0.0165 21.0446 -17.9986 0.1029 6.4464 28.8890 0.0254 -0.0174 -3283.1654 -2270.8311 -162.8936 114.3266 0.3378 56.3767 0.0153 -0.1094 -0.0510 -963.7613 -562.9954 -399.5938 0.1780 -0.0077 -34.5351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.5527095999999 AuxInfo=1/0/N:17,15,14,13,11,10,12,16,1,2,3,4,8,7,9,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2,16.1,17.1/rA:20ClFFFO1O1NN2NC3C3C3C3C3C3CC3HHH/rB:;;;;;;;s5s6;s7;s8s10;s7s8;s9s10;s1s11;s13;s2s3s4s12;s14s15;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.731959 0.000000 6.673844 2.276337 0.000000 6.673366 2.276223 2.266929 0.000000 6.833676 8.093730 7.097258 7.098080 0.000000 6.804375 6.370281 5.106407 5.107517 2.287373 0.000000 5.016537 3.709674 2.991680 2.992270 4.397129 2.755978 0.000000 3.272060 2.828195 3.496881 3.496573 5.984276 4.880607 2.291725 0.000000 6.112969 6.818873 5.837390 5.838195 1.286833 1.305286 3.115149 4.823118 0.000000 4.119025 4.626335 4.222792 4.223164 3.655148 2.770095 1.384473 2.333661 2.496183 0.000000 2.786860 4.189875 4.434350 4.434282 4.858890 4.209252 2.245652 1.405689 3.824180 1.439169 0.000000 4.564691 2.409407 2.406068 2.406162 5.705350 4.153758 1.398816 1.339977 4.442967 2.232313 2.166792 0.000000 4.651697 6.036750 5.457379 5.457889 2.371730 2.359563 2.569919 3.669519 1.461271 1.414431 2.487668 3.634133 0.000000 1.792836 5.382912 5.795982 5.795813 5.076630 5.044441 3.580805 2.565023 4.320195 2.458108 1.414797 3.561854 2.858934 0.000000 4.107920 6.894289 6.593604 6.593903 2.815974 3.653323 3.777758 4.225032 2.498777 2.427643 2.836404 4.582925 1.409603 2.458143 0.000000 5.771306 1.390638 1.423231 1.423316 6.903640 5.052217 2.518265 2.524127 5.617471 3.658781 3.631530 1.496745 5.018034 4.992852 6.055575 0.000000 2.783431 6.620108 6.734543 6.734561 4.230989 4.814984 4.164564 3.799311 3.797781 2.808735 2.442619 4.553973 2.455433 1.410835 1.415595 6.044602 0.000000 6.017662 4.214921 3.025755 3.026740 4.224965 2.192829 1.024602 3.283354 2.962199 2.126660 3.233430 2.202802 2.921984 4.510976 4.284009 2.869410 4.918756 0.000000 4.969481 7.960855 7.545582 7.545960 2.484121 3.992691 4.702647 5.316541 2.701543 3.414330 3.929758 5.619488 2.158292 3.449996 1.093356 7.071559 2.186055 5.067394 0.000000 2.910009 7.541607 7.769220 7.769164 4.886324 5.783268 5.255128 4.715241 4.672921 3.901697 3.430187 5.582228 3.441189 2.167393 2.176143 7.060356 1.092983 6.008975 2.516410 0.000000 0.4713189 0.3253740 0.1999238 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= 176 176 176 176 176 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 6328 NPrTT= 33261 LenC2= 5501 LenP2D= 18508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.48D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1379.36860599643 -1379.26010650328 0.108499493153 -1379.51432962446 -0.254223121176 -1378.44965561642 1.064674008038 -1379.61824901279 -1.168593396375 -1379.73600193437 -0.117752921578 -1379.74455353986 -0.008551605491 -1379.74568637648 -0.001132836618 -1379.74596649316 -0.000280116683 -1379.74600364184 -0.000037148678 -1379.74596100727 0.000042634572 -1379.74595771348 0.000003293791 -1379.74596131165 -0.000003598169 -1379.74596125107 0.000000060580 -1379.74596138099 -0.000000129925 -1379.74596138653 -0.000000005539 -1379.74596138678 -0.000000000248 -1379.74596138686 -0.000000000079 -1379.74596138686 0.000000000004 -1379.74596139 19 1.376080664552e+03 -5.918400569407e+03 1.830784106793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136796. IVT= 122366 IEndB= 122366 NGot= 939524096 MDV= 794553021 LenX= 794553021 LenY= 794518724 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.10081836e-01 -7.05125474e-01 -2.78720779e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 0.008633369 -0.045862209 -0.000005489 0.015345552 -0.030112526 0.000534720 0.000502130 0.027298144 -0.037013510 0.002184604 0.027676691 0.038139398 -0.048938609 0.005673059 -0.000074585 0.048502545 0.038864660 -0.000006101 -0.000539863 0.028565850 -0.000021149 0.017840865 -0.031580678 -0.000152967 -0.003933723 -0.015170890 0.000131562 -0.001188069 0.032449002 0.000035682 -0.008162451 -0.022898738 0.000119875 0.003802953 0.001139119 -0.001489840 -0.009882474 -0.020257355 -0.000082401 -0.005921722 0.026453123 0.000037984 -0.010116992 -0.002194443 -0.000005387 0.000496279 -0.021298029 -0.000177582 -0.000360093 -0.012594461 0.000004142 -0.005130040 0.010798755 0.000029506 -0.001560639 0.006880261 -0.000000217 -0.001573622 -0.003829334 -0.000003642 0.048938609 0.018332493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1379.76975056207 -1379.76981900148 -0.000068439412 -1379.76969532387 0.000123677618 -1379.76982607253 -0.000130748664 -1379.76983693906 -0.000010866534 -1379.76988996772 -0.000053028659 -1379.76988961843 0.000000349296 -1379.76989008426 -0.000000465828 -1379.76989016452 -0.000000080265 -1379.76989022682 -0.000000062304 -1379.76989024277 -0.000000015947 -1379.76989024317 -0.000000000403 -1379.76989024323 -0.000000000059 -1379.76989024326 -0.000000000023 -1379.76989024 14 1.374670839637e+03 -5.864619331582e+03 1.804902644929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136796. IVT= 122366 IEndB= 122366 NGot= 939524096 MDV= 794553021 LenX= 794553021 LenY= 794518724 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 V V V V V V V V V V V V V V V V V V V V V V V -100.744187 -24.335027 -24.329416 -24.329372 -18.827764 -18.826317 -14.240009 -14.114424 -14.057784 -10.190166 -10.037747 -10.022769 -10.017884 -10.014023 -9.997254 -9.975618 -9.968255 -9.222927 -7.049071 -7.035279 -7.033840 -1.218545 -1.144893 -1.135630 -1.135463 -1.007380 -0.979844 -0.876675 -0.860497 -0.821835 -0.767728 -0.756316 -0.698014 -0.669335 -0.624901 -0.615753 -0.607291 -0.549747 -0.545418 -0.545208 -0.527590 -0.512049 -0.498478 -0.490312 -0.482420 -0.457321 -0.456285 -0.454061 -0.415116 -0.414227 -0.401244 -0.396207 -0.391279 -0.385278 -0.379888 -0.376640 -0.369695 -0.345676 -0.312463 -0.303209 -0.294224 -0.286112 -0.283055 -0.276444 -0.265579 -0.260271 -0.167477 -0.113252 -0.079613 -0.054517 -0.046975 -0.006653 0.019358 0.027987 0.045255 0.057179 0.060454 0.086654 0.107117 0.117118 0.123237 0.134777 0.142165 0.160839 0.171531 0.181146 0.206145 0.214845 0.225364 0.230113 0.252582 0.265873 0.287869 0.288704 0.294055 0.295152 0.301155 0.318843 0.321554 0.330387 0.340268 0.342573 0.349452 0.349803 0.357995 0.388171 0.393718 0.421377 0.431433 0.436056 0.459778 0.473724 0.488924 0.508214 0.514429 0.524259 0.551041 0.554627 0.563294 0.577386 0.582144 0.608310 0.636217 0.653541 0.658536 0.673414 0.687696 0.703949 0.713079 0.720229 0.736827 0.751544 0.777181 0.816713 0.820399 0.846623 0.870303 0.876870 0.889473 0.921017 0.927761 0.938850 0.957591 0.971467 0.986515 1.020375 1.052607 1.069011 1.078578 1.106207 1.124028 1.156998 1.190609 1.222229 1.343289 1.372983 1.402491 1.461800 1.536585 1.730013 1.747438 1.846247 2.177353 5.839170 5.872749 5.873915 8.813936 22.189951 22.342863 22.455667 22.504954 22.527062 22.616098 22.617713 22.721131 31.317750 31.435462 31.501947 41.425224 41.531488 52.871346 52.908214 53.037661 217.721207 137.016843 37.166100 37.166867 37.167032 29.116678 29.117016 22.046847 22.043545 22.046374 15.964953 15.953394 15.955445 15.952453 15.953241 15.951969 15.954380 15.954709 21.398523 20.478884 20.497578 20.499016 3.290714 3.855483 3.878684 2.485369 1.821306 2.796408 2.111607 1.824288 2.367964 2.042361 2.074996 2.155042 2.275191 1.653841 2.073025 2.043538 2.447689 2.669120 2.096680 2.228454 2.203370 1.639451 1.910903 1.923197 1.361146 1.754797 2.080946 3.113492 3.090088 1.966245 1.695447 2.456646 3.201167 3.002310 2.193279 3.514348 1.511050 1.984987 2.409853 2.438138 2.310303 2.202869 1.425922 2.501976 1.849880 2.419445 2.247752 1.654610 2.129953 2.771119 3.145966 4.026803 3.213292 1.917383 2.870046 2.460255 2.184803 1.782226 2.023257 1.879738 2.589899 2.380821 1.804399 1.613302 2.183911 1.669622 1.273427 1.951136 2.439204 1.432941 2.261441 1.440465 1.873457 1.430253 1.875212 2.232990 2.201788 1.648165 2.007954 2.437468 1.509289 1.750763 1.506272 2.362422 2.152380 2.376470 2.751354 1.783300 2.260125 1.766738 2.825374 2.820119 1.932096 2.592920 2.337054 1.948089 2.268208 3.057339 2.190804 2.625584 2.682869 2.468212 2.765592 2.745944 2.965390 2.539332 2.570761 2.356245 2.825731 2.851222 3.276140 2.780668 2.721208 2.634549 2.930542 2.710439 3.303562 2.656131 2.795758 3.449066 2.903549 3.060762 3.014521 3.066240 2.913895 3.048801 3.429062 3.104322 3.210756 3.051175 3.092388 3.171376 3.373560 3.695198 3.310652 3.966375 4.183532 4.839667 5.359651 6.294672 6.359853 6.482938 16.515391 16.515299 16.574175 34.882848 57.405363 57.408988 57.387697 57.409240 57.407760 57.401800 57.396100 57.384083 80.066391 80.071435 80.068510 105.851625 105.838169 135.442954 135.437247 135.431622 561.978175 1.374670839637D+03 PT1055.700S 2017-05-24T20:45:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl F F F O O N N N C C C C C C C C H H H 0.107805 -0.110461 -0.128862 -0.128709 -0.186650 -0.227672 -0.387942 0.035487 0.032529 0.190598 0.253093 0.054252 0.288309 -0.447987 -0.372928 0.266214 -0.177980 0.377182 0.297731 0.265992 0.00000 -18.82632 -14.24001 -14.11442 -14.05778 -10.19017 -10.03775 -10.02277 -10.01788 -10.01402 -9.99725 -9.97562 -9.96825 -9.22293 -7.04907 -7.03528 -7.03384 -1.21854 -1.14489 -1.13563 -1.13546 -1.00738 -0.97984 -0.87667 -0.86050 -0.82184 -0.76773 -0.75632 -0.69801 -0.66934 -0.62490 -0.61575 -0.60729 -0.54975 -0.54542 -0.54521 -0.52759 -0.51205 -0.49848 -0.49031 -0.48242 -0.45732 -0.45629 -0.45406 -0.41512 -0.41423 -0.40124 -0.39621 -0.39128 -0.38528 -0.37989 -0.37664 -0.36969 -0.34568 -0.31246 -0.30321 -0.29422 -0.28611 -0.28306 -0.27644 -0.26558 -0.26027 -0.16748 -0.11325 -0.07961 -0.05452 -0.04697 -0.00665 0.01936 0.02799 0.04526 0.05718 0.06045 0.08665 0.10712 0.11712 0.12324 0.13478 0.14217 0.16084 0.17153 0.18115 0.20615 0.21485 0.22536 0.23011 0.25258 0.26587 0.28787 0.28870 0.29405 0.29515 0.30115 0.31884 0.32155 0.33039 0.34027 0.34257 0.34945 0.34980 0.35799 0.38817 0.39372 0.42138 0.43143 0.43606 0.45978 0.47372 0.48892 0.50821 0.51443 0.52426 0.55104 0.55463 0.56329 0.57739 0.58214 0.60831 0.63622 0.65354 0.65854 0.67341 0.68770 0.70395 0.71308 0.72023 0.73683 0.75154 0.77718 0.81671 0.82040 0.84662 0.87030 0.87687 0.88947 0.92102 0.92776 0.93885 0.95759 0.97147 0.98652 1.02037 1.05261 1.06901 1.07858 1.10621 1.12403 1.15700 1.19061 1.22223 1.34329 1.37298 1.40249 1.46180 1.53659 1.73001 1.74744 1.84625 2.17735 5.83917 5.87275 5.87391 8.81394 22.18995 22.34286 22.45567 22.50495 22.52706 22.61610 22.61771 22.72113 31.31775 31.43546 31.50195 41.42522 41.53149 52.87135 52.90821 53.03766 217.72121 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74419 -24.33503 -24.32942 -24.32937 -18.82776 -18.82632 -14.24001 -14.11442 -14.05778 -10.19017 -10.03775 -10.02277 -10.01788 -10.01402 -9.99725 -9.97562 -9.96825 -9.22293 -7.04907 -7.03528 -7.03384 -1.21854 -1.14489 -1.13563 -1.13546 -1.00738 -0.97984 -0.87667 -0.86050 -0.82184 -0.76773 -0.75632 -0.69801 -0.66934 -0.62490 -0.61575 -0.60729 -0.54975 -0.54542 -0.54521 -0.52759 -0.51205 -0.49848 -0.49031 -0.48242 -0.45732 -0.45629 -0.45406 -0.41512 -0.41423 -0.40124 -0.39621 -0.39128 -0.38528 -0.37989 -0.37664 -0.36969 -0.34568 -0.31246 -0.30321 -0.29422 -0.28611 -0.28306 -0.27644 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-0.48073 -1.96940 0.68465 -0.33294 0.00005 0.87006 -0.00159 0.02458 1.00648 0.11356 0.25845 0.00086 1.46886 -0.00006 0.04348 0.36938 -0.00007 -0.57163 0.52938 0.00090 -1.74708 -2.72915 0.00008 0.56309 -0.47608 0.69370 -0.00142 0.79564 -0.00030 -0.59061 -0.92376 -0.00082 0.22323 -0.47300 -0.00005 -0.44581 0.77403 0.28442 0.08533 0.28737 0.00083 0.32595 -1.40834 0.00352 -0.49545 -0.08711 -2.00056 -0.87734 -0.08588 0.52838 -0.00016 -0.26680 0.52461 -1.89594 -0.55382 -2.30580 0.76154 2.28583 2.50037 0.84557 0.41247 -0.11497 -0.37244 -0.00027 -0.01639 -0.12180 -0.00001 -0.07849 -0.06774 -0.29614 -0.07787 -0.01217 -0.05043 -0.12231 -0.10464 -0.05336 -0.00460 0.08972 -0.07077 -0.06598 -0.03796 -0.00982 -0.04397 0.00000 -0.00431 0.00749 -0.06075 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74385 1.22399 0.97510 1.00941 1.09886 0.91963 1.80263 1.78262 1.80177 0.22676 0.22871 0.22754 0.92820 0.66925 0.90890 0.90818 0.55122 0.94310 1.13104 0.86119 1.03563 0.90643 1.26336 1.23629 1.40807 0.39392 0.38450 0.49081 1.13105 0.86122 1.03233 0.91430 1.40452 1.29636 1.20207 0.49137 0.43606 0.38121 1.13105 0.86122 1.03233 0.91431 1.40455 1.29683 1.20154 0.49140 0.43635 0.38094 1.13277 0.85880 0.99340 0.93091 0.88999 1.35121 1.04184 0.18982 0.43264 0.36429 1.13274 0.85886 0.98638 0.93693 1.08992 1.14016 1.06059 0.31138 0.33775 0.39018 1.15916 0.83103 0.83481 0.73894 0.96261 1.03146 1.12405 0.07128 0.21544 0.42743 1.15987 0.83015 0.89764 0.78131 0.96900 1.06081 0.85999 0.03320 0.13285 0.26997 1.15965 0.83048 0.89304 0.64245 0.94860 0.99426 0.97104 0.04977 0.17189 0.31276 1.17427 0.81391 0.76107 0.29833 0.88717 0.89297 0.83310 -0.09970 0.07001 0.19419 1.17427 0.81391 0.75951 0.36898 0.86262 0.90653 0.85037 -0.06921 -0.13126 0.21871 1.17428 0.81419 0.77656 0.27436 0.86360 0.85526 0.87221 -0.08366 0.10727 0.21545 1.17428 0.81392 0.75849 0.36270 0.91658 0.80559 0.88523 -0.18249 -0.08228 0.21818 1.17448 0.81383 0.74227 0.78599 0.94697 0.79309 0.79705 0.12167 -0.03736 0.23870 1.17439 0.81401 0.75663 0.58376 0.96381 0.90667 0.73791 0.13068 0.09256 0.21041 1.17482 0.81377 0.80654 0.38662 0.87707 0.71951 0.70222 0.11103 0.07545 0.06546 1.17436 0.81408 0.75175 0.53774 0.91032 0.93091 0.78043 0.01691 0.04752 0.22874 0.46607 0.14631 0.50421 0.20229 0.50829 0.22317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl F F F O O N N N C C C C C C C C H H H 0.050294 -0.111230 -0.150482 -0.150528 -0.185675 -0.244911 -0.396197 0.005200 0.026065 0.174689 0.245570 0.130492 0.329810 -0.376700 -0.370821 0.267522 -0.192760 0.387614 0.293509 0.268538 0.00000 -1.04129609e+00 -6.80699201e-01 -6.82144296e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6467 -1.7302 -0.0017 3.1620 -109.4542 -111.2020 -102.0509 14.5506 -0.0031 0.0046 -1.8852 -3.6330 5.5181 14.5506 -0.0031 0.0046 -10.7958 53.2510 -0.0090 19.1823 -17.8839 -0.0332 6.4974 30.2347 -0.0009 -0.0196 -3295.1175 -2419.4535 -170.3892 78.9990 -0.7028 34.1975 -0.2152 -0.7154 -0.2908 -996.6798 -575.0882 -427.2287 -0.0312 -0.2200 -43.2438 0 -1379.7698902 9.2E-9 2.298E-4 -1.4015652,-2.7010104,4.1025756,10.8179844,-0.0022687,0.0034052 C01 [X(C8H3Cl1F3N3O2)] -1.0412961 -0.6806992 -0.0006821 @ 0.000039218 0.000065173 0.000000707 -0.000252698 0.000604788 -0.000014439 0.000127516 0.000115280 0.000014939 0.000109384 0.000108676 -0.000040696 0.000387466 -0.000171719 0.000008239 0.000162714 -0.000343991 0.000009953 -0.000198163 0.000047405 -0.000004732 -0.000163566 -0.000000998 0.000000470 -0.000541903 0.000285205 -0.000025110 -0.000358800 -0.000090292 0.000003765 0.000427555 -0.000025015 -0.000003121 -0.000345405 0.000113521 -0.000000266 0.000183880 0.000467657 0.000011635 -0.000088023 -0.000309104 -0.000000612 0.000040864 -0.000037280 -0.000000767 0.000604871 -0.000830639 0.000043274 -0.000140913 0.000062443 -0.000000321 0.000099765 -0.000010267 -0.000002670 -0.000070928 -0.000028058 -0.000000263 -0.000022834 -0.000022784 0.000000014 262.5527095999999 AuxInfo=1/0/N:17,15,14,13,11,10,12,16,1,2,3,4,8,7,9,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2,16.1,17.1/rA:20ClFFFO1O1NN2NC3C3C3C3C3C3CC3HHH/rB:;;;;;;;s5s6;s7;s8s10;s7s8;s9s10;s1s11;s13;s2s3s4s12;s14s15;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000055950 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H3ClF3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.5527095999999 0 1 AuxInfo=1/0/N:17,15,14,13,11,10,12,16,1,2,3,4,8,7,9,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2,16.1,17.1/rA:20ClFFFO1O1NN2NC3C3C3C3C3C3CC3HHH/rB:;;;;;;;s5s6;s7;s8s10;s7s8;s9s10;s1s11;s13;s2s3s4s12;s14s15;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5927.inp" -scrdir="/scratch/" chk=000055950-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 000055950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000808 0.000237 0.003832 0.001323 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.430990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1305.2759205808 184 432 184 66 66 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.5527095999999 AuxInfo=1/0/N:17,15,14,13,11,10,12,16,1,2,3,4,8,7,9,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2,16.1,17.1/rA:20ClFFFO1O1NN2NC3C3C3C3C3C3CC3HHH/rB:;;;;;;;s5s6;s7;s8s10;s7s8;s9s10;s1s11;s13;s2s3s4s12;s14s15;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.731959 0.000000 6.673844 2.276338 0.000000 6.673366 2.276223 2.266929 0.000000 6.833677 8.093729 7.097257 7.098079 0.000000 6.804375 6.370281 5.106407 5.107516 2.287373 0.000000 5.016538 3.709674 2.991680 2.992269 4.397129 2.755978 0.000000 3.272061 2.828194 3.496881 3.496573 5.984276 4.880606 2.291725 0.000000 6.112969 6.818873 5.837390 5.838195 1.286833 1.305286 3.115150 4.823119 0.000000 4.119026 4.626335 4.222792 4.223164 3.655147 2.770094 1.384474 2.333662 2.496183 0.000000 2.786860 4.189875 4.434350 4.434282 4.858890 4.209252 2.245652 1.405690 3.824179 1.439169 0.000000 4.564692 2.409407 2.406068 2.406162 5.705350 4.153757 1.398815 1.339977 4.442967 2.232314 2.166793 0.000000 4.651698 6.036750 5.457379 5.457889 2.371730 2.359563 2.569920 3.669519 1.461271 1.414431 2.487668 3.634133 0.000000 1.792837 5.382912 5.795982 5.795812 5.076630 5.044440 3.580805 2.565024 4.320194 2.458108 1.414797 3.561854 2.858934 0.000000 4.107921 6.894289 6.593604 6.593903 2.815974 3.653323 3.777758 4.225033 2.498777 2.427643 2.836404 4.582925 1.409603 2.458143 0.000000 5.771307 1.390638 1.423231 1.423315 6.903640 5.052217 2.518265 2.524127 5.617471 3.658782 3.631531 1.496746 5.018035 4.992852 6.055576 0.000000 2.783431 6.620108 6.734543 6.734562 4.230990 4.814984 4.164565 3.799312 3.797782 2.808735 2.442618 4.553973 2.455433 1.410834 1.415596 6.044603 0.000000 6.017662 4.214921 3.025755 3.026740 4.224965 2.192828 1.024602 3.283354 2.962199 2.126659 3.233430 2.202802 2.921983 4.510975 4.284009 2.869410 4.918756 0.000000 4.969482 7.960856 7.545583 7.545960 2.484121 3.992691 4.702648 5.316542 2.701543 3.414330 3.929759 5.619488 2.158293 3.449996 1.093356 7.071560 2.186056 5.067394 0.000000 2.910010 7.541606 7.769220 7.769164 4.886324 5.783268 5.255129 4.715241 4.672921 3.901697 3.430187 5.582227 3.441189 2.167392 2.176143 7.060357 1.092982 6.008974 2.516410 0.000000 C8H3ClF3N3O2 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 0 262.5527095999999 AuxInfo=1/0/N:17,15,14,13,11,10,12,16,1,2,3,4,8,7,9,5,6/E:(10,11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2,16.1,17.1/rA:20ClFFFO1O1NN2NC3C3C3C3C3C3CC3HHH/rB:;;;;;;;s5s6;s7;s8s10;s7s8;s9s10;s1s11;s13;s2s3s4s12;s14s15;s7;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;; 0.4713188 0.3253740 0.1999238 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= 6328 NPrTT= 33261 LenC2= 5501 LenP2D= 18508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.48D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1379.37749908099 -1379.49878250606 -0.121283425074 -1379.52104470402 -0.022262197958 -1378.19296012121 1.328084582811 -1379.59754626952 -1.404586148305 -1379.75168144453 -0.154135175017 -1379.76619165827 -0.014510213733 -1379.76921316562 -0.003021507356 -1379.76966942275 -0.000456257130 -1379.76975186824 -0.000082445489 -1379.76975324330 -0.000001375059 -1379.76985227211 -0.000099028808 -1379.76985243442 -0.000000162310 -1379.76985183185 0.000000602564 -1379.76985247214 -0.000000640291 -1379.76985252704 -0.000000054900 -1379.76985252900 -0.000000001960 -1379.76985252917 -0.000000000166 -1379.76985252920 -0.000000000030 -1379.76985252920 0.000000000002 -1379.76985253 20 1.374671103394e+03 -5.864619935911e+03 1.804903059407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137092. IVT= 122662 IEndB= 122662 NGot= 939524096 MDV= 794552725 LenX= 794552725 LenY= 794518428 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= 17020 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148020760. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.24D-14 1.59D-09 XBig12= 7.70D+02 2.38D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.24D-14 1.59D-09 XBig12= 6.99D+02 8.29D+00. 60 vectors produced by pass 2 Test12= 1.24D-14 1.59D-09 XBig12= 1.43D+00 2.79D-01. 60 vectors produced by pass 3 Test12= 1.24D-14 1.59D-09 XBig12= 3.39D-03 1.02D-02. 60 vectors produced by pass 4 Test12= 1.24D-14 1.59D-09 XBig12= 1.42D-06 1.25D-04. 25 vectors produced by pass 5 Test12= 1.24D-14 1.59D-09 XBig12= 2.23D-10 1.50D-06. 3 vectors produced by pass 6 Test12= 1.24D-14 1.59D-09 XBig12= 4.43D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 328 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.447 -4.066 184.328 0.000 0.000 53.799 394.281 -5.968 448.318 0.004 0.001 85.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT997.100S 2017-05-24T20:49:33.000+02:00 -100.74417 -24.33503 -24.32941 -24.32937 -18.82776 -18.82631 -14.24000 -14.11443 -14.05779 -10.19016 -10.03776 -10.02276 -10.01787 -10.01401 -9.99725 -9.97561 -9.96824 -9.22292 -7.04906 -7.03527 -7.03383 -1.21854 -1.14489 -1.13563 -1.13546 -1.00738 -0.97984 -0.87668 -0.86049 -0.82183 -0.76773 -0.75631 -0.69801 -0.66933 -0.62490 -0.61575 -0.60729 -0.54975 -0.54542 -0.54521 -0.52759 -0.51205 -0.49847 -0.49031 -0.48242 -0.45733 -0.45628 -0.45406 -0.41511 -0.41422 -0.40124 -0.39620 -0.39127 -0.38528 -0.37988 -0.37663 -0.36969 -0.34567 -0.31246 -0.30320 -0.29422 -0.28611 -0.28305 -0.27644 -0.26557 -0.26027 -0.16747 -0.11325 -0.07961 -0.05451 -0.04696 -0.00664 0.01936 0.02800 0.04527 0.05718 0.06046 0.08667 0.10712 0.11716 0.12324 0.13478 0.14218 0.16086 0.17149 0.18114 0.20615 0.21495 0.22536 0.23016 0.25259 0.26590 0.28793 0.28876 0.29404 0.29518 0.30116 0.31884 0.32159 0.33050 0.34025 0.34263 0.34946 0.34981 0.35806 0.38815 0.39370 0.42138 0.43150 0.43607 0.45977 0.47374 0.48892 0.50822 0.51445 0.52428 0.55102 0.55465 0.56330 0.57739 0.58214 0.60831 0.63620 0.65354 0.65856 0.67340 0.68770 0.70395 0.71308 0.72021 0.73687 0.75155 0.77722 0.81674 0.82043 0.84664 0.87033 0.87690 0.88946 0.92100 0.92775 0.93891 0.95761 0.97149 0.98655 1.02044 1.05278 1.06902 1.07858 1.10627 1.12400 1.15704 1.19061 1.22221 1.34330 1.37298 1.40248 1.46179 1.53657 1.73003 1.74745 1.84626 2.17738 5.83916 5.87277 5.87395 8.81396 22.18996 22.34287 22.45566 22.50497 22.52707 22.61611 22.61772 22.72114 31.31776 31.43546 31.50194 41.42523 41.53150 52.87135 52.90821 53.03766 217.72122 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl F F F O O N N N C C C C C C C C H H H 0.050140 -0.111235 -0.150494 -0.150541 -0.185705 -0.244964 -0.396243 0.005251 0.026073 0.175014 0.245464 0.130303 0.329688 -0.376513 -0.370756 0.267629 -0.192805 0.387634 0.293524 0.268535 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 16 17 Cl F F F O O N N N C C C C C C C C 0.050140 -0.111235 -0.150494 -0.150541 -0.185705 -0.244964 -0.008609 0.005251 0.026073 0.175014 0.245464 0.130303 0.329688 -0.376513 -0.077231 0.267629 0.075730 0.00000 1.13092243e+00 5.17958798e-01 -7.50574522e-05 1.70447467e+02 -4.06555286e+00 1.84328037e+02 5.49774080e-05 1.57439109e-05 5.37992472e+01 -23.2515 -5.4737 -3.0304 -1.6154 -0.0009 0.0014 0.0014 68.1709 87.0276 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 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|A|A|A -23.1794 68.1629 87.0274 91.6642 95.8306 159.0952 190.0934 206.6580 218.6765 289.5144 305.5997 313.6341 353.3480 364.2948 415.2737 472.9190 480.5665 513.1870 535.8897 565.7014 589.2785 600.1617 666.5162 680.0077 688.1921 714.4614 750.6595 756.4755 780.6718 833.3322 913.0625 951.4127 966.7209 976.5259 977.0956 1041.2184 1086.6069 1122.1829 1164.5557 1197.1007 1235.2677 1239.1980 1303.6587 1328.5481 1354.1303 1398.2086 1430.1139 1470.8244 1520.9776 1581.9142 1636.9424 3172.9809 3189.4806 3526.9844 18.4060 12.3800 12.3697 18.0199 9.7231 19.8774 8.8372 12.7396 8.4117 14.7728 17.3539 6.3684 11.9748 9.9153 10.8368 11.8478 10.6608 9.2015 6.7550 8.1196 4.4988 10.8205 7.8169 8.3143 7.5167 11.9065 12.5299 1.4112 3.9379 1.3854 10.6254 8.8441 1.3495 10.7728 5.5935 6.3342 4.3609 1.9045 3.4281 2.5648 2.1458 5.7390 3.1566 7.2763 11.7153 5.2043 9.0303 3.7257 7.4454 8.1192 10.2050 1.0891 1.0965 1.0824 0.0058 0.0339 0.0552 0.0892 0.0526 0.2964 0.1881 0.3206 0.2370 0.7295 0.9549 0.3691 0.8809 0.7753 1.1011 1.5612 1.4506 1.4278 1.1430 1.5310 0.9204 2.2963 2.0460 2.2652 2.0975 3.5809 4.1599 0.4758 1.4140 0.5668 5.2191 4.7167 0.7431 6.0526 3.1464 4.0460 3.0337 1.4130 2.7392 2.1655 1.9291 5.1924 3.1608 7.5669 12.6568 5.9946 10.8816 4.7488 10.1480 11.9709 16.1113 6.4603 6.5718 7.9333 0.0373 0.6074 2.1060 0.5840 0.8394 1.3014 7.9430 8.8978 5.6102 4.7080 2.3936 0.0167 2.0610 1.6774 8.2297 2.4876 0.3574 13.1221 0.0419 4.2782 0.0164 11.3934 3.6592 4.9631 7.6789 9.1949 14.7156 67.5602 20.7085 36.6284 42.4684 76.3373 7.2153 270.7904 26.6046 98.1593 162.4538 19.9184 168.9432 387.5031 94.7704 180.9079 224.6346 0.1719 46.5896 62.5689 29.5217 25.4289 32.6093 136.6935 28.3805 1.6877 2.6766 110.2757 17 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 -0.14 0.00 0.00 0.51 -0.08 0.47 -0.29 0.08 -0.47 -0.29 0.00 0.00 0.11 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.04 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