Gaussian 09 GINC-KIMIK2062 CBGUSER 000082119 EM64L-G09RevD.01 13-Jun-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 420.8062095999999 0 1 AuxInfo=1/0/N:12,15,9,16,13,10,11,14,2,3,1,4,5,6,7,8/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.2/rA:18BrBrBrFFFNN2C3C3C3C3C3CC3C3HH/rB:;;;;;;;s7;s8s9;s7s8;s9;s1s10;s4s5s6s11;s2s12;s3s13s15;s7;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7318.inp" -scrdir="/scratch/" chk=000082119.chk nprocshared=4 mem=3GB #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 000082119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 1 1 1 2 2 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 7 7 7 8 8 9 9 10 11 12 12 13 15 13 15 16 14 14 14 9 11 17 10 11 10 12 13 14 15 18 16 16 1.9019 1.9082 1.9192 1.3728 1.3727 1.3714 1.3713 1.3672 1.0115 1.3759 1.3141 1.392 1.3952 1.405 1.4746 1.3987 1.0851 1.4006 1.3967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 7 7 10 8 8 9 7 7 8 9 9 15 1 1 10 4 4 4 5 5 6 2 2 12 3 3 13 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 11 17 17 11 10 12 12 9 13 13 8 14 14 15 18 18 10 16 16 5 6 11 6 11 11 12 16 16 13 15 15 107.7752 125.9788 126.246 105.0476 104.3936 132.2853 123.3211 110.83 130.0011 119.1689 111.9537 121.3217 126.7246 116.7491 120.7209 122.53 117.4292 124.0703 118.5005 104.359 104.8194 114.2716 104.8285 114.2379 113.2776 115.3651 123.3788 121.2561 119.2918 119.704 121.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 17 9 9 17 17 11 11 10 10 7 7 12 12 7 7 10 10 8 8 9 9 7 7 7 8 8 8 9 9 18 18 1 1 10 10 2 2 12 12 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 9 9 9 9 11 11 11 11 10 10 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 12 10 12 8 14 8 14 9 13 7 14 8 13 8 13 15 18 15 18 1 16 1 16 4 5 6 4 5 6 2 16 2 16 3 15 3 15 3 13 3 13 0.0008 -179.9944 -179.9887 0.0161 0.0001 -179.9268 179.9896 0.0627 0.0016 -179.9956 -0.001 179.9211 -0.0015 179.996 179.9943 -0.0082 179.9934 0.0025 -0.001 -179.9919 -0.0149 -179.9948 179.9881 0.0082 179.9151 -59.9953 59.9532 -0.0003 120.0892 -119.9623 -179.9547 0.0102 0.036 -179.9991 0.0551 -179.9778 -179.9664 0.0007 -0.0812 179.9519 179.9567 -0.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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 18 18 18 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= 4753 NPrTT= 23950 LenC2= 4437 LenP2D= 15309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 3.26D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01102 0.01710 0.02050 0.02071 0.02078 0.02098 0.02104 0.02117 0.02119 0.02128 0.02133 0.02140 0.02382 0.09569 0.10636 0.15295 0.16056 0.17111 0.17986 0.18293 0.21429 0.23530 0.24164 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25057 0.26095 0.30195 0.35221 0.35395 0.38410 0.39938 0.42085 0.44634 0.45543 0.45738 0.46209 0.46371 0.47791 0.49784 0.50584 0.51014 0.51412 0.60973 RFO step: Lambda=-1.54705397D-05. 1 2 3 0.00200639 0.00000462 0.00000000 0.00000434 0.00000215 0.00000215 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 D36 D37 D38 D39 D40 D41 D42 3.64913 3.68555 3.67065 2.63000 2.69298 2.69325 2.64053 2.64499 1.92767 2.65754 2.53029 2.71633 2.65664 2.67963 2.82678 2.65785 2.06382 2.67424 2.71343 1.86141 2.21623 2.20555 1.81975 1.83019 2.31059 2.14240 1.93094 2.26416 2.08808 1.98249 2.10521 2.19549 2.03363 2.14562 2.10393 2.05801 2.15549 2.06969 1.88199 1.88181 1.97766 1.83418 1.94051 1.94070 2.03102 2.11424 2.13793 2.09089 2.09764 2.09465 -0.00010 3.14158 -3.14148 0.00020 0.00021 -3.14153 3.14159 -0.00015 0.00014 -3.14148 -0.00021 3.14153 -0.00002 -3.14159 3.14149 -0.00007 3.14157 -0.00001 0.00008 -3.14150 -0.00003 -3.14155 3.14153 0.00001 3.14024 -1.01995 1.01732 -0.00152 2.12148 -2.12444 -3.14159 -0.00003 0.00000 3.14155 0.00006 -3.14148 3.14158 0.00004 -0.00001 3.14152 -3.14157 -0.00003 0.00015 0.00005 -0.00017 -0.00173 0.00091 0.00084 -0.00032 -0.00067 -0.00009 -0.00008 -0.00019 -0.00064 0.00004 -0.00002 -0.00076 0.00016 -0.00008 0.00039 -0.00011 0.00010 0.00007 -0.00017 0.00017 0.00019 0.00000 -0.00019 -0.00028 0.00004 0.00024 -0.00017 0.00011 0.00007 0.00017 -0.00013 -0.00004 -0.00015 0.00008 0.00008 0.00024 0.00028 0.00026 0.00020 -0.00044 -0.00052 -0.00012 0.00009 0.00003 0.00020 0.00012 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 0.00017 -0.00017 0.00000 0.00018 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00020 -0.00217 -0.00381 0.00350 0.00348 -0.00028 -0.00073 -0.00007 0.00111 -0.00020 -0.00051 -0.00077 -0.00105 -0.00320 -0.00070 -0.00026 -0.00044 0.00057 -0.00065 0.00173 -0.00107 -0.00094 0.00058 0.00037 -0.00095 -0.00015 -0.00052 0.00068 0.00117 -0.00098 -0.00019 0.00001 0.00196 -0.00197 -0.00003 -0.00108 0.00111 0.00069 0.00039 0.00148 -0.00076 -0.00113 -0.00075 0.00020 -0.00168 0.00148 0.00055 0.00179 -0.00233 -0.00011 -0.00011 -0.00006 -0.00007 0.00025 -0.00025 0.00021 -0.00030 0.00020 0.00010 -0.00028 0.00026 -0.00006 0.00003 -0.00005 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00012 -0.00008 0.00001 0.00016 0.00128 -0.00085 -0.00041 0.00071 -0.00142 -0.00001 -0.00003 -0.00004 -0.00005 -0.00005 0.00003 -0.00014 -0.00007 0.00013 0.00006 0.00015 0.00008 0.00123 0.00095 -0.00007 -0.00254 0.00096 0.00083 -0.00047 -0.00080 -0.00017 -0.00020 -0.00005 -0.00117 0.00065 0.00050 0.00003 0.00080 -0.00003 0.00150 -0.00034 0.00104 -0.00029 -0.00075 0.00146 0.00018 0.00032 -0.00050 -0.00092 0.00043 0.00048 -0.00176 0.00129 0.00047 0.00070 -0.00144 0.00074 -0.00082 0.00087 -0.00005 0.00085 0.00117 0.00252 -0.00154 -0.00134 -0.00182 -0.00039 0.00078 -0.00039 0.00088 -0.00064 -0.00024 0.00038 0.00029 0.00002 -0.00007 -0.00088 -0.00037 -0.00052 -0.00001 -0.00067 -0.00045 0.00095 0.00042 0.00017 -0.00002 0.00025 0.00006 0.00005 -0.00001 -0.00005 -0.00012 -0.00002 -0.00028 0.00021 -0.00004 -0.00031 0.00161 -0.00229 0.00026 0.00218 -0.00172 -0.00012 0.00004 -0.00005 0.00010 -0.00004 -0.00024 0.00023 0.00003 -0.00007 0.00013 -0.00023 -0.00002 0.00136 0.00075 -0.00224 -0.00635 0.00446 0.00431 -0.00075 -0.00153 -0.00024 0.00091 -0.00026 -0.00169 -0.00012 -0.00055 -0.00318 0.00009 -0.00029 0.00106 0.00024 0.00039 0.00144 -0.00183 0.00051 0.00076 0.00069 -0.00145 -0.00107 -0.00009 0.00116 -0.00059 0.00030 0.00029 0.00071 0.00052 -0.00123 -0.00085 -0.00020 0.00106 0.00153 0.00156 0.00400 -0.00231 -0.00247 -0.00259 -0.00019 -0.00089 0.00109 0.00142 0.00115 -0.00257 0.00028 0.00018 -0.00004 -0.00014 -0.00062 -0.00062 -0.00031 -0.00031 -0.00048 -0.00036 0.00068 0.00067 0.00012 0.00001 0.00020 0.00010 0.00003 -0.00001 -0.00008 -0.00012 0.00001 -0.00016 0.00014 -0.00003 -0.00015 0.00289 -0.00314 -0.00015 0.00289 -0.00314 -0.00012 0.00001 -0.00009 0.00004 -0.00009 -0.00022 0.00009 -0.00004 0.00006 0.00019 -0.00007 0.00006 3.65049 3.68630 3.66841 2.62365 2.69744 2.69756 2.63977 2.64347 1.92743 2.65845 2.53003 2.71464 2.65653 2.67908 2.82360 2.65794 2.06353 2.67531 2.71367 1.86180 2.21767 2.20372 1.82026 1.83095 2.31128 2.14095 1.92987 2.26407 2.08924 1.98190 2.10551 2.19578 2.03434 2.14614 2.10271 2.05716 2.15529 2.07074 1.88352 1.88337 1.98166 1.83187 1.93803 1.93812 2.03082 2.11335 2.13901 2.09231 2.09879 2.09208 0.00017 -3.14143 -3.14152 0.00007 -0.00042 3.14103 3.14128 -0.00046 -0.00034 3.14135 0.00046 -3.14098 0.00010 -3.14157 -3.14149 0.00002 -3.14159 -0.00002 0.00000 3.14157 -0.00002 3.14147 -3.14152 -0.00002 3.14009 -1.01706 1.01418 -0.00167 2.12437 -2.12757 3.14147 -0.00003 -0.00009 -3.14159 -0.00003 3.14149 -3.14152 0.00000 0.00005 -3.14147 3.14155 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001731 0.000291 0.007035 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.680098e-05 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 5 6 7 7 7 8 8 9 9 10 11 12 12 13 15 13 15 16 14 14 14 9 11 17 10 11 10 12 13 14 15 18 16 16 1.931 1.9503 1.9424 1.3917 1.4251 1.4252 1.3973 1.3997 1.0201 1.4063 1.339 1.4374 1.4058 1.418 1.4959 1.4065 1.0921 1.4151 1.4359 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0017|-DE/DX = 0.0009|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 9 9 11 10 7 7 10 8 8 9 7 7 8 9 9 15 1 1 10 4 4 4 5 5 6 2 2 12 3 3 13 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 11 17 17 11 10 12 12 9 13 13 8 14 14 15 18 18 10 16 16 5 6 11 6 11 11 12 16 16 13 15 15 106.6507 126.9806 126.3687 104.2639 104.8622 132.3873 122.7505 110.635 129.7268 119.6382 113.5882 120.6194 125.7924 116.5182 122.9352 120.5466 117.9153 123.5005 118.5842 107.83 107.82 113.3118 105.0907 111.1829 111.1941 116.3686 121.1372 122.4941 119.7992 120.1861 120.0148 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003 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 11 11 17 17 9 9 17 17 11 11 10 10 7 7 12 12 7 7 10 10 8 8 9 9 7 7 7 8 8 8 9 9 18 18 1 1 10 10 2 2 12 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 9 9 9 9 11 11 11 11 10 10 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 12 10 12 8 14 8 14 9 13 7 14 8 13 8 13 15 18 15 18 1 16 1 16 4 5 6 4 5 6 2 16 2 16 3 15 3 15 3 13 3 -0.006 -180.0007 -179.9936 0.0117 0.012 180.0036 179.9997 -0.0087 0.008 180.0062 -0.0122 -180.0034 -0.0011 -179.9996 -180.0058 -0.0042 -180.0012 -0.0006 0.0049 180.0055 -0.0017 180.0022 -180.0036 0.0003 179.9225 -58.4386 58.2882 -0.087 121.552 -121.7212 180.0004 -0.0018 -0.0002 -180.0024 0.0034 180.0067 -180.0008 0.0026 -0.0008 -180.0042 180.0015 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8062095999999 AuxInfo=1/0/N:12,15,9,16,13,10,11,14,2,3,1,4,5,6,7,8/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.2/rA:18BrBrBrFFFNN2C3C3C3C3C3CC3C3HH/rB:;;;;;;;s7;s8s9;s7s8;s9;s1s10;s4s5s6s11;s2s12;s3s13s15;s7;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.836205 0.000000 3.406445 3.398378 0.000000 5.627485 8.669395 8.214742 0.000000 6.585024 8.210892 8.514175 2.168800 0.000000 6.569659 8.188937 8.493064 2.174486 2.174527 0.000000 4.988741 5.337426 6.009504 3.662554 3.004173 2.985929 0.000000 3.228463 6.049852 5.396824 2.831680 3.460191 3.446021 2.222537 0.000000 4.146046 4.112297 4.671008 4.590380 4.229645 4.209383 1.371254 2.278796 0.000000 2.837814 4.697267 4.185697 4.163703 4.402608 4.384096 2.183341 1.375910 1.392000 0.000000 4.516236 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2.469275 6.029846 0.000000 2.957727 2.960005 1.942423 6.619753 6.738723 6.739196 4.171691 3.790192 2.805920 2.435890 4.552045 2.491942 1.415148 6.041419 1.435888 0.000000 6.109294 5.767028 6.904348 4.156932 2.963781 2.961786 1.020081 3.263388 2.169763 3.243632 2.166314 2.967085 4.544403 2.805408 4.314536 4.966168 0.000000 5.921478 2.940607 5.113032 6.627819 5.733744 5.732564 2.943856 4.537748 2.199687 3.497266 4.231154 1.092126 3.991575 5.458094 2.175375 3.478276 2.971715 0.000000 0.3551960 0.1392346 0.1019886 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= 165 165 165 165 165 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 4753 NPrTT= 23950 LenC2= 4426 LenP2D= 15199. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 3.78D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 165 165 165 165 165 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -754.171071627828 -754.136480309036 0.034591318792 -754.359992697554 -0.223512388518 -754.364293316057 -0.004300618502 -754.389918845400 -0.025625529343 -754.391480046065 -0.001561200665 -754.391588597565 -0.000108551500 -754.391620667960 -0.000032070395 -754.391621157876 -0.000000489916 -754.391621475817 -0.000000317941 -754.391621487007 -0.000000011190 -754.391621490258 -0.000000003251 -754.391621490338 -0.000000000079 -754.391621490341 -0.000000000003 -754.391621490 14 7.256566073926e+02 -3.725004453184e+03 1.260662475626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874395. IVT= 104257 IEndB= 104257 NGot= 402653184 MDV= 304149522 LenX= 304149522 LenY= 304121192 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.59582404e-01 1.73170100e+00 -3.19300374e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 9 9 9 7 7 6 6 6 6 6 6 6 6 1 1 -0.000632471 -0.011601199 0.000011671 -0.014302111 0.007187873 0.000011859 -0.009966257 -0.005061976 -0.000009118 -0.000369791 -0.031050792 0.000549761 0.005224386 0.025357489 -0.035861503 0.006548202 0.025272827 0.036692083 0.009871610 0.033492837 -0.000023715 0.007934445 -0.035725335 -0.000119164 -0.009862154 0.023221287 0.000002699 -0.015182601 -0.023701658 0.000067209 0.010025127 0.000156098 -0.001055347 0.004285885 0.005719377 -0.000004835 0.001708487 -0.004925120 -0.000004922 0.003003128 -0.022137388 -0.000280863 0.011232237 0.022783470 -0.000034135 -0.009262808 -0.021252384 0.000042136 0.003279006 0.007135558 0.000018444 -0.003534320 0.005129036 -0.000002263 0.036692083 0.014538899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.406511955040 -754.406555826562 -0.000043871521 -754.406549058638 0.000006767924 -754.406565894137 -0.000016835499 -754.406566636275 -0.000000742138 -754.406566682323 -0.000000046047 -754.406566692185 -0.000000009863 -754.406566692928 -0.000000000743 -754.406566692981 -0.000000000053 -754.406566693005 -0.000000000024 -754.406566692987 0.000000000018 -754.406566693 11 7.246243232331e+02 -3.691649431603e+03 1.244718254715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874395. IVT= 104257 IEndB= 104257 NGot= 402653184 MDV= 304149522 LenX= 304149522 LenY= 304121192 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 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 -24.331244 -24.326485 -24.326477 -14.108704 -14.047730 -10.186080 -10.029139 -10.006985 -10.004253 -10.003413 -10.002295 -9.984274 -9.964269 -1.214715 -1.141137 -1.132110 -0.995777 -0.866823 -0.850240 -0.795714 -0.786172 -0.764222 -0.737065 -0.704165 -0.673716 -0.620001 -0.605133 -0.593829 -0.555137 -0.541855 -0.539652 -0.511497 -0.486998 -0.470687 -0.450228 -0.438392 -0.425295 -0.412652 -0.410891 -0.388899 -0.384753 -0.378487 -0.377606 -0.375068 -0.370220 -0.366782 -0.338775 -0.302022 -0.297174 -0.294667 -0.279317 -0.278133 -0.269202 -0.251106 -0.242507 -0.235269 -0.114963 -0.104577 -0.070874 -0.055953 -0.053673 -0.040083 -0.005207 0.015861 0.021688 0.023917 0.034012 0.036476 0.044550 0.050936 0.053922 0.057275 0.063878 0.072323 0.079310 0.080725 0.106322 0.111072 0.147480 0.159117 0.166400 0.178933 0.203697 0.225022 0.233102 0.240938 0.269713 0.270779 0.295832 0.307587 0.309462 0.317123 0.321224 0.321739 0.331860 0.335854 0.352711 0.360151 0.366586 0.368926 0.370175 0.379272 0.385451 0.401638 0.411865 0.413475 0.415841 0.438996 0.451574 0.451745 0.452651 0.463325 0.478629 0.482179 0.485044 0.535583 0.538519 0.556826 0.584168 0.597645 0.637632 0.654740 0.697468 0.703587 0.725971 0.750420 0.757676 0.785007 0.804457 0.836777 0.868096 0.871596 0.904242 0.929434 0.950230 0.974471 0.979690 1.001887 1.022707 1.045496 1.069855 1.070566 1.122404 1.134498 1.230391 1.285126 1.388320 1.477404 1.747222 1.847532 2.180921 6.963394 8.363017 9.127190 22.211200 22.342842 22.454587 22.507524 22.527109 22.602868 22.644097 22.748478 31.431937 31.518811 52.873156 52.911506 53.040925 37.166142 37.166548 37.167439 22.044254 22.046176 15.964927 15.953501 15.957483 15.957062 15.956279 15.953526 15.952185 15.953984 3.291294 3.856536 3.882152 1.811549 2.053621 1.354050 0.896387 1.201886 0.709632 1.645173 1.399912 2.068081 1.538538 2.287709 1.694121 1.717683 2.673925 2.637833 1.567630 1.772382 1.522117 1.266323 1.365421 1.148047 3.112562 3.072459 2.162032 2.815226 2.742308 1.709223 2.197983 1.551577 3.513532 1.141405 1.152702 1.079972 0.747851 1.008043 0.846932 1.665556 0.839339 1.163052 1.188899 1.882305 1.371657 1.688542 1.938664 1.499270 1.611894 2.818619 0.372307 1.434971 4.148331 0.236471 0.652311 0.361434 0.660277 0.528808 1.744087 2.468312 0.448323 0.403446 0.652003 1.516421 1.716263 1.600880 2.202819 2.157921 1.405705 1.479632 1.378814 1.353691 1.306465 1.446702 2.001746 1.906074 1.901844 1.910893 1.393891 1.418320 1.464101 2.254667 1.566510 1.995859 2.042887 1.808983 1.434908 1.448577 1.590423 1.499514 1.912138 1.159486 2.072939 1.883836 1.516580 2.584260 1.447992 1.618367 1.029741 1.179754 2.213516 1.694455 3.033557 1.723071 2.491199 2.542135 2.136723 2.501913 2.200168 2.357519 2.174560 2.809626 3.313760 2.174975 2.925355 2.486692 2.553124 2.625442 3.323927 2.848396 3.452587 2.910563 3.159888 2.983154 2.875416 2.944683 2.983898 3.433342 2.929201 3.330511 2.919260 3.347515 2.968989 3.835403 4.180834 6.295111 6.364738 6.476667 3.274975 3.583524 3.796667 57.395457 57.406348 57.392836 57.396129 57.396603 57.384006 57.387726 57.368270 80.071933 80.068187 135.443065 135.437247 135.431675 7.246243232331D+02 PT625.600S 2017-06-13T00:56:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br F F F N N C C C C C C C C H H 0.118275 0.094909 0.111813 -0.112941 -0.134163 -0.133767 -0.398205 0.038641 0.336604 0.204746 0.053157 -0.333950 -0.369546 0.252490 -0.179762 -0.165440 0.341057 0.276083 0.00000 -10.18608 -10.02914 -10.00698 -10.00425 -10.00341 -10.00229 -9.98427 -9.96427 -1.21472 -1.14114 -1.13211 -0.99578 -0.86682 -0.85024 -0.79571 -0.78617 -0.76422 -0.73707 -0.70417 -0.67372 -0.62000 -0.60513 -0.59383 -0.55514 -0.54185 -0.53965 -0.51150 -0.48700 -0.47069 -0.45023 -0.43839 -0.42529 -0.41265 -0.41089 -0.38890 -0.38475 -0.37849 -0.37761 -0.37507 -0.37022 -0.36678 -0.33878 -0.30202 -0.29717 -0.29467 -0.27932 -0.27813 -0.26920 -0.25111 -0.24251 -0.23527 -0.11496 -0.10458 -0.07087 -0.05595 -0.05367 -0.04008 -0.00521 0.01586 0.02169 0.02392 0.03401 0.03648 0.04455 0.05094 0.05392 0.05728 0.06388 0.07232 0.07931 0.08073 0.10632 0.11107 0.14748 0.15912 0.16640 0.17893 0.20370 0.22502 0.23310 0.24094 0.26971 0.27078 0.29583 0.30759 0.30946 0.31712 0.32122 0.32174 0.33186 0.33585 0.35271 0.36015 0.36659 0.36893 0.37017 0.37927 0.38545 0.40164 0.41187 0.41347 0.41584 0.43900 0.45157 0.45175 0.45265 0.46332 0.47863 0.48218 0.48504 0.53558 0.53852 0.55683 0.58417 0.59765 0.63763 0.65474 0.69747 0.70359 0.72597 0.75042 0.75768 0.78501 0.80446 0.83678 0.86810 0.87160 0.90424 0.92943 0.95023 0.97447 0.97969 1.00189 1.02271 1.04550 1.06986 1.07057 1.12240 1.13450 1.23039 1.28513 1.38832 1.47740 1.74722 1.84753 2.18092 6.96339 8.36302 9.12719 22.21120 22.34284 22.45459 22.50752 22.52711 22.60287 22.64410 22.74848 31.43194 31.51881 52.87316 52.91151 53.04093 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 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 -24.33124 -24.32649 -24.32648 -14.10870 -14.04773 -10.18608 -10.02914 -10.00698 -10.00425 -10.00341 -10.00229 -9.98427 -9.96427 -1.21472 -1.14114 -1.13211 -0.99578 -0.86682 -0.85024 -0.79571 -0.78617 -0.76422 -0.73707 -0.70417 -0.67372 -0.62000 -0.60513 -0.59383 -0.55514 -0.54185 -0.53965 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4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 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 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0.27446 0.39661 0.54443 0.01057 0.01370 0.01683 1.21651 0.79322 0.99535 1.28995 1.35929 0.22305 0.43785 0.53991 0.00743 0.00541 0.01565 1.13104 0.86119 1.03556 0.90668 1.36694 1.13236 1.40796 0.45163 0.32725 0.49099 1.13105 0.86123 1.03173 0.91430 1.37145 1.32818 1.20410 0.46880 0.46124 0.38303 1.13105 0.86123 1.03173 0.91431 1.37152 1.32745 1.20472 0.46888 0.46086 0.38345 1.15913 0.83110 0.82999 0.73700 0.97602 0.99999 1.14705 0.11321 0.18147 0.44881 1.15986 0.83015 0.89549 0.79146 0.90762 1.12159 0.86239 -0.06204 0.21470 0.27180 1.17431 0.81398 0.76331 0.27458 0.84129 0.92484 0.83760 -0.08599 -0.09472 0.20184 1.17428 0.81392 0.75880 0.38277 0.88182 0.88486 0.85053 -0.14137 -0.00586 0.21220 1.17427 0.81421 0.77525 0.26991 0.88827 0.82584 0.88051 -0.11520 0.14708 0.21700 1.17429 0.81409 0.74563 0.53652 0.88268 0.95074 0.81176 -0.00608 0.19563 0.22207 1.17445 0.81389 0.72996 0.80946 0.92316 0.79520 0.82608 0.05259 -0.04267 0.25613 1.17483 0.81375 0.80569 0.39495 0.89762 0.69854 0.70005 0.11369 0.07650 0.06771 1.17450 0.81397 0.74149 0.69227 0.82920 0.86825 0.82802 -0.00368 -0.04584 0.26103 1.17444 0.81397 0.73139 0.73637 0.81290 0.87765 0.85182 -0.00267 -0.06164 0.25440 0.48226 0.17302 0.50845 0.21600 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br F F F N N C C C C C C C C H H 0.112520 0.086424 0.116368 -0.111609 -0.155110 -0.155202 -0.423781 0.006967 0.348975 0.188044 0.122868 -0.327315 -0.338243 0.256674 -0.159206 -0.188649 0.344724 0.275551 0.00000 -3.26320192e-01 1.64637627e+00 -4.03995792e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8294 4.1847 -0.0010 4.2661 -128.4134 -109.6639 -120.3124 4.6059 -0.0039 -0.0009 -8.9502 9.7993 -0.8491 4.6059 -0.0039 -0.0009 243.7622 73.3155 0.1578 90.8885 19.5563 0.0236 101.0120 16.2687 0.0334 0.0006 -6259.1534 -1790.4630 -214.8962 -36.2183 -1.2069 2.6676 0.0963 -1.2830 0.1168 -1323.0483 -1122.3834 -376.1838 0.0138 -0.4166 -16.1172 0 -754.4065667 4.677E-9 5.832E-4 -6.6542398,7.2855416,-0.6313018,3.4243627,-0.0028681,-0.0006763 C01 [X(C8H2Br3F3N2)] -0.3263202 1.6463763 -0.000404 @ 0.000066389 -0.000154505 0.000001813 -0.000006061 0.000070077 0.000001317 0.000140432 0.000091517 0.000001128 -0.000680583 0.001593684 -0.000012677 0.000100567 0.000619199 -0.000721776 0.000040212 0.000606491 0.000674267 -0.000245166 -0.000566604 0.000012918 -0.000016353 0.000448921 0.000024960 0.000772613 -0.000499239 -0.000009034 -0.000317968 0.000431027 -0.000009060 0.000627018 0.000788465 0.000010969 -0.000040162 0.000006692 0.000002041 0.000374732 0.000123231 -0.000005078 -0.000226735 -0.003165620 0.000026776 -0.000002029 -0.000255521 -0.000001463 -0.000708162 0.000073319 -0.000002458 0.000076915 -0.000129600 0.000004103 0.000044341 -0.000081534 0.000001252 420.8062095999999 AuxInfo=1/0/N:12,15,9,16,13,10,11,14,2,3,1,4,5,6,7,8/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.2/rA:18BrBrBrFFFNN2C3C3C3C3C3CC3C3HH/rB:;;;;;;;s7;s8s9;s7s8;s9;s1s10;s4s5s6s11;s2s12;s3s13s15;s7;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000082119 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H2Br3F3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 420.8062095999999 0 1 AuxInfo=1/0/N:12,15,9,16,13,10,11,14,2,3,1,4,5,6,7,8/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.2/rA:18BrBrBrFFFNN2C3C3C3C3C3CC3C3HH/rB:;;;;;;;s7;s8s9;s7s8;s9;s1s10;s4s5s6s11;s2s12;s3s13s15;s7;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7664.inp" -scrdir="/scratch/" chk=000082119-Freq.chk nprocshared=4 mem=3GB #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 000082119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 1 1 1 2 2 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.003164 0.000585 0.008922 0.003129 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.936491e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.9002446211 167 377 167 56 56 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8062095999999 AuxInfo=1/0/N:12,15,9,16,13,10,11,14,2,3,1,4,5,6,7,8/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.2/rA:18BrBrBrFFFNN2C3C3C3C3C3CC3C3HH/rB:;;;;;;;s7;s8s9;s7s8;s9;s1s10;s4s5s6s11;s2s12;s3s13s15;s7;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.905629 0.000000 3.447106 3.421056 0.000000 5.681981 8.774612 8.295619 0.000000 6.678135 8.278188 8.592269 2.276466 0.000000 6.679887 8.277698 8.593005 2.276439 2.262644 0.000000 5.096643 5.430435 6.111508 3.711933 2.993258 2.992357 0.000000 3.280889 6.146102 5.473409 2.836233 3.501644 3.502948 2.291684 0.000000 4.234916 4.176615 4.748024 4.641108 4.237390 4.237046 1.397306 2.338518 0.000000 2.881579 4.761929 4.236290 4.198073 4.439677 4.440367 2.246996 1.406312 1.437420 0.000000 4.589533 6.410335 6.400134 2.412940 2.410185 2.410465 1.399669 1.338972 2.243287 2.167593 0.000000 4.829354 2.866793 4.271657 6.040807 5.454246 5.453599 2.564638 3.673889 1.405835 2.495788 3.633491 0.000000 1.931038 4.279728 2.916807 5.381251 5.800649 5.801579 3.592680 2.556848 2.468365 1.418000 3.561837 2.899616 0.000000 5.761418 7.843464 7.867183 1.391738 1.425062 1.425209 2.515848 2.524537 3.668719 3.632174 1.495867 5.013063 4.990033 0.000000 4.286965 1.950311 2.939312 6.875657 6.573207 6.573026 3.755250 4.200576 2.391686 2.811855 4.558564 1.406472 2.469274 6.029846 0.000000 2.957727 2.960006 1.942423 6.619753 6.738723 6.739196 4.171690 3.790191 2.805920 2.435889 4.552044 2.491943 1.415147 6.041419 1.435888 0.000000 6.109294 5.767029 6.904348 4.156932 2.963780 2.961786 1.020081 3.263389 2.169763 3.243633 2.166315 2.967086 4.544404 2.805407 4.314537 4.966169 0.000000 5.921478 2.940607 5.113032 6.627818 5.733744 5.732563 2.943855 4.537748 2.199686 3.497266 4.231154 1.092126 3.991575 5.458093 2.175375 3.478276 2.971715 0.000000 C8H2Br3F3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8062095999999 AuxInfo=1/0/N:12,15,9,16,13,10,11,14,2,3,1,4,5,6,7,8/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.2/rA:18BrBrBrFFFNN2C3C3C3C3C3CC3C3HH/rB:;;;;;;;s7;s8s9;s7s8;s9;s1s10;s4s5s6s11;s2s12;s3s13s15;s7;s12;/rC:;;;;;;;;;;;;;;;;;; 0.3551960 0.1392346 0.1019886 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= 4753 NPrTT= 23950 LenC2= 4426 LenP2D= 15199. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 3.78D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 164 165 165 165 165 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -754.189989255422 -754.133555799989 0.056433455433 -754.376657429794 -0.243101629805 -754.374667860689 0.001989569105 -754.404820462180 -0.030152601491 -754.406429847607 -0.001609385426 -754.406527375304 -0.000097527698 -754.406567937332 -0.000040562027 -754.406568558028 -0.000000620696 -754.406568996179 -0.000000438150 -754.406569009296 -0.000000013118 -754.406569013862 -0.000000004566 -754.406569013926 -0.000000000064 -754.406569013958 -0.000000000032 -754.406569013958 0.000000000000 -754.406569014 15 7.246243935691e+02 -3.691649512533e+03 1.244718305329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874659. IVT= 104521 IEndB= 104521 NGot= 402653184 MDV= 304149258 LenX= 304149258 LenY= 304120928 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652833 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100775956. 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.09D-14 1.75D-09 XBig12= 5.45D+02 1.65D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.09D-14 1.75D-09 XBig12= 1.35D+02 2.27D+00. 54 vectors produced by pass 2 Test12= 1.09D-14 1.75D-09 XBig12= 2.17D+00 3.21D-01. 54 vectors produced by pass 3 Test12= 1.09D-14 1.75D-09 XBig12= 4.77D-03 1.03D-02. 53 vectors produced by pass 4 Test12= 1.09D-14 1.75D-09 XBig12= 2.13D-06 1.51D-04. 21 vectors produced by pass 5 Test12= 1.09D-14 1.75D-09 XBig12= 4.93D-10 2.96D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.75D-09 XBig12= 8.46D-14 3.18D-08. 2 vectors produced by pass 7 Test12= 1.09D-14 1.75D-09 XBig12= 3.27D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.480 1.894 175.852 0.001 0.000 61.208 425.946 -1.196 355.955 0.005 0.000 93.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT871S 2017-06-13T01:00:16.000+02:00 -24.33124 -24.32648 -24.32647 -14.10871 -14.04773 -10.18608 -10.02914 -10.00699 -10.00425 -10.00341 -10.00229 -9.98427 -9.96427 -1.21471 -1.14114 -1.13211 -0.99577 -0.86682 -0.85024 -0.79571 -0.78617 -0.76422 -0.73706 -0.70416 -0.67372 -0.62000 -0.60513 -0.59383 -0.55514 -0.54185 -0.53965 -0.51150 -0.48700 -0.47069 -0.45023 -0.43839 -0.42530 -0.41265 -0.41089 -0.38890 -0.38475 -0.37849 -0.37760 -0.37507 -0.37022 -0.36678 -0.33877 -0.30202 -0.29717 -0.29467 -0.27932 -0.27813 -0.26920 -0.25111 -0.24251 -0.23527 -0.11496 -0.10458 -0.07087 -0.05595 -0.05367 -0.04008 -0.00520 0.01586 0.02169 0.02392 0.03401 0.03648 0.04456 0.05094 0.05393 0.05728 0.06388 0.07232 0.07932 0.08073 0.10632 0.11107 0.14749 0.15912 0.16640 0.17894 0.20369 0.22503 0.23310 0.24094 0.26971 0.27078 0.29584 0.30758 0.30947 0.31713 0.32122 0.32175 0.33185 0.33586 0.35271 0.36015 0.36657 0.36893 0.37017 0.37929 0.38545 0.40165 0.41187 0.41347 0.41585 0.43901 0.45158 0.45175 0.45263 0.46332 0.47863 0.48217 0.48505 0.53559 0.53853 0.55682 0.58417 0.59764 0.63762 0.65474 0.69748 0.70359 0.72597 0.75042 0.75768 0.78500 0.80446 0.83678 0.86810 0.87161 0.90424 0.92944 0.95023 0.97446 0.97969 1.00191 1.02272 1.04550 1.06985 1.07056 1.12241 1.13451 1.23039 1.28512 1.38832 1.47739 1.74721 1.84755 2.18092 6.96339 8.36302 9.12720 22.21120 22.34284 22.45459 22.50753 22.52711 22.60287 22.64410 22.74848 31.43193 31.51881 52.87316 52.91151 53.04093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br F F F N N C C C C C C C C H H 0.112563 0.086427 0.116330 -0.111605 -0.155119 -0.155211 -0.423803 0.006934 0.348963 0.188197 0.122922 -0.327322 -0.338382 0.256655 -0.159276 -0.188544 0.344722 0.275550 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 Br Br Br F F F N N C C C C C C C C 0.112563 0.086427 0.116330 -0.111605 -0.155119 -0.155211 -0.079082 0.006934 0.348963 0.188197 0.122922 -0.051772 -0.338382 0.256655 -0.159276 -0.188544 0.00000 -3.86246782e-01 -1.63328690e+00 2.09416755e-05 2.35480330e+02 1.89352050e+00 1.75851547e+02 1.12370926e-03 4.38998530e-05 6.12084626e+01 -26.7740 -0.0009 -0.0007 -0.0005 2.2573 4.1035 5.0907 39.7719 56.6833 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 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