Gaussian 09 GINC-KIMIK2075 CBGUSER 000023063 EM64L-G09RevD.01 28-Apr-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 260.9982095999999 0 1 AuxInfo=1/0/N:13,14,10,11,7,8,9,12,1,2,3,4,5,6/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18BrFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s1s8;s2s3s4s9;s10;s11s13;s5;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-368.inp" -scrdir="/scratch/" chk=000023063.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 000023063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 3 1 1 1 2 2 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 6 6 7 7 8 9 10 10 11 13 13 14 11 12 12 12 7 9 15 8 9 8 10 11 12 13 16 14 14 17 18 1.8873 1.3658 1.3658 1.3647 1.3712 1.3672 1.0114 1.376 1.3142 1.3922 1.3953 1.4051 1.4747 1.3987 1.0841 1.4005 1.397 1.0872 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 7 7 9 8 5 5 8 6 6 7 5 5 6 7 7 13 1 1 8 2 2 2 3 3 4 10 10 14 11 11 13 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 15 15 9 8 10 10 7 11 11 6 12 12 13 16 16 8 14 14 3 4 9 4 9 9 14 17 17 13 18 18 107.7746 125.9752 126.2501 105.0455 104.3958 132.2819 123.3223 110.8234 130.0064 119.1702 111.9606 121.2928 126.7466 116.7445 121.8621 121.3934 121.1914 120.3081 118.5005 105.4794 105.9848 113.2642 105.9697 113.335 112.1665 121.2591 119.3107 119.4302 121.0034 120.3597 118.637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 15 7 7 15 15 9 9 8 8 5 5 10 10 5 5 8 8 6 6 7 7 5 5 5 6 6 6 7 7 16 16 1 1 8 8 10 10 17 17 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 7 7 9 9 9 9 8 8 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 10 8 10 6 12 6 12 7 11 5 12 6 11 6 11 13 16 13 16 1 14 1 14 2 3 4 2 3 4 14 17 14 17 13 18 13 18 11 18 11 18 0.0138 -179.9918 179.9982 -0.0074 -0.0275 179.9893 179.9882 0.005 -0.019 179.9933 0.0283 -179.9896 0.003 179.9921 -179.992 -0.0029 179.9998 0.0065 -0.0067 180.0 -0.0495 179.9901 179.9637 0.0033 179.9757 -59.9012 60.0529 -0.005 120.1181 -119.9278 0.0161 -179.9981 -179.9905 -0.0048 -179.9547 0.0291 0.006 179.9899 -0.0163 179.9996 179.998 0.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4186 NPrTT= 21819 LenC2= 3897 LenP2D= 13761. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 5.48D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01101 0.01710 0.02049 0.02071 0.02076 0.02098 0.02103 0.02115 0.02117 0.02127 0.02132 0.02139 0.02384 0.09746 0.10602 0.15638 0.16002 0.16008 0.16090 0.18462 0.22005 0.22368 0.24051 0.24167 0.24973 0.25000 0.25000 0.25011 0.25756 0.28465 0.35055 0.35104 0.35525 0.35645 0.38317 0.39840 0.42141 0.44404 0.45491 0.45743 0.45958 0.46288 0.47170 0.49857 0.51071 0.51898 0.53446 0.61110 RFO step: Lambda=-1.29490594D-05. 1 2 3 0.00180354 0.00000376 0.00000000 0.00000327 0.00000134 0.00000134 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 3.67226 2.63176 2.69606 2.69647 2.64509 2.64467 1.92731 2.65926 2.53044 2.72641 2.66538 2.67661 2.82338 2.66067 2.06712 2.65473 2.69680 2.06925 2.06664 1.86470 2.21331 2.20517 1.82051 1.82523 2.31102 2.14693 1.93142 2.27857 2.07319 1.98291 2.10463 2.19565 2.02970 2.13730 2.11618 2.09569 2.10966 2.07784 1.88047 1.88006 1.97906 1.83142 1.94249 1.94285 2.13258 2.08592 2.06469 2.10613 2.08981 2.08725 -0.00019 3.14142 -3.14136 0.00025 0.00045 -3.14136 -3.14156 -0.00018 0.00036 -3.14135 -0.00049 3.14132 -0.00010 3.14159 3.14148 -0.00002 3.14158 0.00003 0.00000 -3.14154 0.00004 -3.14144 3.14151 0.00003 3.14063 -1.01905 1.01739 -0.00120 2.12230 -2.12444 0.00000 -3.14155 3.14154 0.00000 -3.14152 0.00003 -0.00003 3.14151 0.00002 -3.14153 3.14157 0.00002 0.00002 -0.00196 0.00067 0.00057 -0.00047 -0.00069 -0.00010 -0.00050 -0.00011 -0.00051 -0.00009 0.00005 -0.00051 -0.00008 -0.00005 0.00013 -0.00001 -0.00010 -0.00012 0.00018 0.00004 -0.00021 0.00025 0.00010 -0.00011 0.00001 -0.00023 0.00006 0.00017 -0.00031 0.00023 0.00008 0.00006 -0.00006 0.00000 0.00016 0.00002 -0.00018 0.00007 0.00015 0.00040 0.00006 -0.00028 -0.00040 -0.00008 -0.00009 0.00017 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00017 -0.00018 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 0.00078 -0.00172 0.00291 0.00284 -0.00008 -0.00058 -0.00002 0.00040 0.00001 0.00008 -0.00045 -0.00063 -0.00276 -0.00033 -0.00016 -0.00063 -0.00013 -0.00005 -0.00022 -0.00040 0.00115 -0.00075 -0.00044 0.00033 0.00003 -0.00036 -0.00020 0.00068 -0.00048 0.00072 -0.00058 -0.00013 0.00043 -0.00018 -0.00025 -0.00101 -0.00018 0.00119 0.00040 0.00023 0.00098 -0.00050 -0.00070 -0.00046 0.00015 0.00053 -0.00067 -0.00093 0.00050 0.00043 -0.00010 -0.00009 -0.00004 -0.00003 0.00027 -0.00007 0.00021 -0.00013 0.00024 0.00014 -0.00032 0.00004 -0.00009 0.00000 -0.00010 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00005 0.00015 -0.00006 0.00004 0.00011 0.00081 -0.00055 -0.00027 0.00043 -0.00094 0.00003 0.00005 0.00000 0.00001 0.00007 0.00003 -0.00003 -0.00007 0.00000 0.00003 -0.00002 0.00002 0.00025 -0.00369 0.00084 0.00065 -0.00090 -0.00098 -0.00022 -0.00095 -0.00004 -0.00101 0.00009 0.00040 0.00002 -0.00003 0.00001 0.00066 0.00026 -0.00020 -0.00023 0.00111 -0.00004 -0.00107 0.00133 -0.00002 -0.00016 0.00018 -0.00067 0.00004 0.00063 -0.00173 0.00136 0.00038 0.00000 -0.00016 0.00016 0.00090 0.00015 -0.00104 0.00037 0.00074 0.00293 -0.00188 -0.00095 -0.00149 -0.00038 -0.00087 0.00125 0.00061 -0.00019 -0.00042 0.00055 0.00058 -0.00017 -0.00014 -0.00139 -0.00073 -0.00068 -0.00001 -0.00118 -0.00079 0.00158 0.00087 0.00038 0.00005 0.00035 0.00002 0.00004 -0.00008 0.00007 -0.00004 -0.00016 -0.00054 0.00026 -0.00012 -0.00031 0.00159 -0.00230 0.00044 0.00234 -0.00154 -0.00006 -0.00016 0.00006 -0.00005 -0.00025 -0.00012 0.00013 0.00026 -0.00004 -0.00017 0.00006 -0.00007 0.00103 -0.00541 0.00375 0.00349 -0.00099 -0.00157 -0.00024 -0.00054 -0.00003 -0.00093 -0.00036 -0.00023 -0.00274 -0.00037 -0.00015 0.00002 0.00013 -0.00025 -0.00046 0.00070 0.00111 -0.00181 0.00088 0.00031 -0.00013 -0.00018 -0.00088 0.00073 0.00015 -0.00102 0.00077 0.00024 0.00043 -0.00034 -0.00009 -0.00011 -0.00004 0.00015 0.00077 0.00098 0.00391 -0.00239 -0.00166 -0.00196 -0.00023 -0.00034 0.00058 -0.00032 0.00031 0.00001 0.00045 0.00049 -0.00021 -0.00017 -0.00112 -0.00079 -0.00047 -0.00014 -0.00093 -0.00065 0.00126 0.00091 0.00029 0.00005 0.00026 0.00001 0.00000 -0.00009 0.00005 -0.00004 -0.00011 -0.00039 0.00020 -0.00008 -0.00020 0.00240 -0.00285 0.00017 0.00277 -0.00248 -0.00003 -0.00012 0.00005 -0.00003 -0.00018 -0.00009 0.00010 0.00019 -0.00005 -0.00013 0.00004 -0.00005 3.67328 2.62635 2.69981 2.69996 2.64410 2.64311 1.92707 2.65872 2.53041 2.72548 2.66502 2.67638 2.82063 2.66031 2.06697 2.65475 2.69693 2.06900 2.06618 1.86541 2.21442 2.20336 1.82139 1.82554 2.31089 2.14676 1.93055 2.27930 2.07334 1.98190 2.10540 2.19589 2.03013 2.13696 2.11609 2.09557 2.10963 2.07799 1.88124 1.88104 1.98297 1.82903 1.94083 1.94089 2.13235 2.08557 2.06526 2.10581 2.09012 2.08726 0.00026 -3.14128 -3.14157 0.00008 -0.00067 3.14104 3.14116 -0.00032 -0.00058 3.14119 0.00077 -3.14095 0.00019 -3.14155 -3.14145 -0.00001 3.14157 -0.00006 0.00005 -3.14158 -0.00007 3.14136 -3.14148 -0.00005 3.14043 -1.01665 1.01454 -0.00103 2.12507 -2.12692 -0.00003 3.14152 -3.14159 -0.00004 3.14149 -0.00006 0.00007 -3.14148 -0.00002 3.14153 -3.14158 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001960 0.000280 0.005878 0.001804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.277733e-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 5 5 6 6 7 7 8 9 10 10 11 13 13 14 11 12 12 12 7 9 15 8 9 8 10 11 12 13 16 14 14 17 18 1.9433 1.3927 1.4267 1.4269 1.3997 1.3995 1.0199 1.4072 1.3391 1.4428 1.4105 1.4164 1.4941 1.408 1.0939 1.4048 1.4271 1.095 1.0936 -DE/DX = 0.0|-DE/DX = -0.002|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 9 8 5 5 8 6 6 7 5 5 6 7 7 13 1 1 8 2 2 2 3 3 4 10 10 14 11 11 13 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 15 15 9 8 10 10 7 11 11 6 12 12 13 16 16 8 14 14 3 4 9 4 9 9 14 17 17 13 18 18 106.8396 126.8136 126.3468 104.3075 104.5778 132.4119 123.0103 110.6625 130.5525 118.785 113.6126 120.5862 125.8012 116.2933 122.4584 121.2484 120.074 120.8747 119.0513 107.7431 107.7195 113.392 104.9328 111.2962 111.3171 122.1879 119.5143 118.2978 120.6722 119.7372 119.5907 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 9 9 15 15 7 7 15 15 9 9 8 8 5 5 10 10 5 5 8 8 6 6 7 7 5 5 5 6 6 6 7 7 16 16 1 1 8 8 10 10 17 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 7 7 9 9 9 9 8 8 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 10 8 10 6 12 6 12 7 11 5 12 6 11 6 11 13 16 13 16 1 14 1 14 2 3 4 2 3 4 14 17 14 17 13 18 13 18 11 18 11 -0.0108 -180.0099 -179.9868 0.0141 0.0256 180.0135 180.0017 -0.0104 0.0204 180.0138 -0.0282 -180.0154 -0.0058 -180.0001 -180.0065 -0.0009 179.999 0.0017 0.0 -179.9973 0.0025 180.0088 -180.0045 0.0018 179.9448 -58.3872 58.2921 -0.0689 121.5991 -121.7215 -0.0002 180.0025 -180.0029 -0.0001 180.0044 0.0017 -0.002 -180.0047 0.0012 180.0039 -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 0 260.9982095999999 AuxInfo=1/0/N:13,14,10,11,7,8,9,12,1,2,3,4,5,6/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18BrFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s1s8;s2s3s4s9;s10;s11s13;s5;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.715947 0.000000 6.659280 2.174118 0.000000 6.641111 2.180486 2.180255 0.000000 5.039681 3.645988 2.983025 2.962533 0.000000 3.314871 2.807676 3.443545 3.426285 2.222637 0.000000 4.168936 4.569949 4.207232 4.184694 1.371224 2.278910 0.000000 2.878055 4.140296 4.382149 4.360926 2.183496 1.375973 1.392183 0.000000 4.595898 2.373059 2.374007 2.357072 1.367190 1.314178 2.212255 2.135221 0.000000 4.731403 5.957666 5.418352 5.395103 2.530084 3.608741 1.395257 2.453382 3.589790 0.000000 1.887331 5.316312 5.730377 5.708740 3.517802 2.520614 2.412346 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21306 0.79970 1.38110 0.93447 1.35273 0.50596 0.16110 0.53089 0.03473 0.01000 0.01876 1.13100 0.86122 1.03298 0.89873 1.37958 1.13553 1.41260 0.45823 0.30981 0.49278 1.13098 0.86126 1.02954 0.90389 1.35441 1.35636 1.22182 0.44757 0.46255 0.36627 1.13098 0.86126 1.02952 0.90352 1.36173 1.35377 1.21768 0.45110 0.46163 0.36325 1.15908 0.83108 0.83291 0.71313 0.99555 1.00898 1.15131 0.10300 0.15962 0.44646 1.15973 0.83027 0.88821 0.75577 0.91597 1.15341 0.86867 -0.09671 0.23564 0.26575 1.17424 0.81390 0.76599 0.24049 0.84529 0.95292 0.84323 -0.08882 -0.05638 0.19493 1.17420 0.81386 0.76259 0.32374 0.90152 0.90058 0.85784 -0.17958 0.01783 0.20347 1.17417 0.81418 0.77378 0.25496 0.90824 0.83722 0.89330 -0.07867 0.17315 0.21185 1.17428 0.81415 0.74563 0.53101 0.90720 0.94364 0.80140 0.04170 0.17468 0.24554 1.17442 0.81389 0.73575 0.79966 0.94634 0.80533 0.81857 0.12941 -0.06978 0.27360 1.17466 0.81379 0.81453 0.30238 0.92306 0.72263 0.72113 0.11864 0.07861 0.06789 1.17438 0.81411 0.75769 0.51404 0.93620 0.92659 0.75816 0.06146 0.01978 0.23863 1.17434 0.81405 0.75405 0.51177 0.93955 0.91344 0.78270 0.13369 -0.03707 0.22202 0.48916 0.17568 0.51734 0.23472 0.51735 0.23977 0.51463 0.23208 -2.6185 5.2629 -0.0126 5.8783 -87.0521 -82.1664 -90.9153 0.0759 -0.0050 -0.0172 -0.3408 4.5448 -4.2040 0.0759 -0.0050 -0.0172 20.1385 96.9590 -0.0141 21.9345 37.2736 0.0575 33.1307 20.5031 -0.0325 -0.0169 -2869.8208 -1113.1636 -165.0639 -225.1396 0.5264 -162.1202 0.0088 -0.0853 0.0932 -675.4734 -559.2669 -244.3615 -0.0456 -0.0019 -61.4182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9982095999999 AuxInfo=1/0/N:13,14,10,11,7,8,9,12,1,2,3,4,5,6/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18BrFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s1s8;s2s3s4s9;s10;s11s13;s5;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.783073 0.000000 6.763543 2.277278 0.000000 6.764795 2.277111 2.262896 0.000000 5.148164 3.711850 2.993590 2.993349 0.000000 3.361376 2.836811 3.503475 3.504681 2.291927 0.000000 4.265750 4.646287 4.241668 4.241657 1.399720 2.344063 0.000000 2.922521 4.199723 4.442747 4.443395 2.248852 1.407220 1.442757 0.000000 4.664352 2.413285 2.411643 2.412119 1.399501 1.339052 2.247841 2.169025 0.000000 4.837058 6.050264 5.461332 5.461039 2.571321 3.684981 1.410458 2.507624 3.642309 0.000000 1.943276 5.390977 5.805099 5.805828 3.588231 2.564798 2.460844 1.416402 3.564382 2.893786 0.000000 5.847650 1.392667 1.426693 1.426909 2.513708 2.523081 3.670921 3.631816 1.494066 5.018952 4.992877 0.000000 4.263802 6.884035 6.579926 6.579905 3.760318 4.209664 2.393975 2.820627 4.565556 1.407966 2.460788 6.034587 0.000000 2.924321 6.618656 6.733510 6.733921 4.161553 3.789269 2.793532 2.431496 4.546360 2.481858 1.404820 6.034414 1.427083 0.000000 6.158450 4.156048 2.962799 2.961769 1.019890 3.263308 2.170304 3.245365 2.165794 2.970665 4.538327 2.802986 4.317955 4.954340 0.000000 5.930871 6.629019 5.731208 5.730560 2.943646 4.543839 2.200457 3.506712 4.232865 1.093872 3.987612 5.455430 2.185591 3.475015 2.967295 0.000000 5.095607 7.959456 7.549197 7.549046 4.704618 5.304327 3.396055 3.915067 5.614598 2.168046 3.436565 7.064800 1.094999 2.171901 5.132696 2.514915 0.000000 3.030841 7.547416 7.772314 7.772823 5.253513 4.712262 3.886905 3.424920 5.579198 3.460252 2.166480 7.055278 2.184926 1.093619 6.045127 4.363098 2.486236 0.000000 0.8261998 0.2887231 0.2231452 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= 147 147 147 147 147 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= 4186 NPrTT= 21819 LenC2= 3883 LenP2D= 13649. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 5.93D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 147 147 147 147 147 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -728.621132269586 -728.583558093634 0.037574175952 -728.821658147836 -0.238100054202 -728.831426230256 -0.009768082420 -728.847229270546 -0.015803040290 -728.849759393559 -0.002530123012 -728.849869687244 -0.000110293685 -728.849886705779 -0.000017018535 -728.849887725844 -0.000001020065 -728.849887879950 -0.000000154105 -728.849887885652 -0.000000005702 -728.849887888539 -0.000000002887 -728.849887888545 -0.000000000006 -728.849887888563 -0.000000000017 -728.849887889 14 7.178625977287e+02 -3.409635956318e+03 1.111857928105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220302. IVT= 86977 IEndB= 86977 NGot= 402653184 MDV= 340120308 LenX= 340120308 LenY= 340097666 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= 11175 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.03018253e+00 2.07057290e+00 -4.93885502e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 9 9 9 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.001356081 -0.020911462 0.000024844 0.003130673 -0.033524777 0.000594279 0.013020600 0.025770209 -0.037909896 0.014663978 0.025599232 0.038978612 0.013764582 0.031702848 -0.000081492 0.006671608 -0.035871171 -0.000197042 -0.009123709 0.025881087 0.000002729 -0.017910011 -0.028318085 0.000160811 0.008694329 -0.001103179 -0.001373451 -0.002854692 0.010040917 -0.000018483 -0.007483099 0.008662299 -0.000004458 -0.013839117 -0.021616858 -0.000196005 0.002770656 0.017611011 0.000025984 -0.006484076 -0.016357669 -0.000013264 0.003448931 0.006703208 0.000018399 0.000057901 0.007047367 -0.000004327 -0.004308973 0.002507083 -0.000005703 -0.002863499 -0.003822059 -0.000001539 0.038978612 0.015150134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.864603949488 -728.864658467580 -0.000054518092 -728.864649737277 0.000008730303 -728.864671008610 -0.000021271333 -728.864671814473 -0.000000805863 -728.864671881500 -0.000000067027 -728.864671891176 -0.000000009676 -728.864671891655 -0.000000000479 -728.864671891689 -0.000000000034 -728.864671891715 -0.000000000026 -728.864671892 10 7.168153692655e+02 -3.376770069366e+03 1.096161181894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=64220302. IVT= 86977 IEndB= 86977 NGot= 402653184 MDV= 340120308 LenX= 340120308 LenY= 340097666 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= 11175 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 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 -24.323671 -24.318665 -24.318626 -14.096452 -14.035953 -10.177606 -10.017588 -9.987164 -9.982431 -9.969184 -9.944497 -9.941655 -9.937198 -1.206344 -1.133076 -1.123806 -0.982378 -0.853493 -0.815792 -0.764904 -0.739246 -0.692312 -0.672767 -0.608230 -0.596673 -0.585635 -0.538172 -0.533713 -0.530137 -0.502498 -0.483838 -0.439903 -0.436272 -0.430306 -0.410644 -0.405046 -0.402880 -0.376370 -0.375859 -0.368866 -0.361866 -0.359205 -0.347892 -0.346286 -0.316599 -0.275461 -0.263470 -0.254619 -0.248038 -0.225667 -0.101265 -0.054040 -0.052355 -0.039905 0.001338 0.030732 0.033783 0.050066 0.052482 0.057359 0.069266 0.081919 0.084689 0.105503 0.123370 0.142820 0.158235 0.161589 0.182066 0.192852 0.209728 0.228825 0.239269 0.247768 0.270928 0.286690 0.298736 0.311427 0.313241 0.318335 0.325389 0.335879 0.341244 0.358865 0.368231 0.368265 0.374702 0.380545 0.382904 0.397264 0.413167 0.427990 0.442003 0.453174 0.465459 0.470763 0.475629 0.504976 0.540568 0.565062 0.577441 0.602946 0.604361 0.611174 0.646277 0.688199 0.714301 0.720130 0.735060 0.757313 0.792166 0.834596 0.859319 0.878629 0.884922 0.931783 0.936245 0.940993 0.956436 0.986012 1.006211 1.044263 1.060793 1.076866 1.115545 1.130959 1.135941 1.201826 1.234121 1.379069 1.426759 1.482097 1.753538 1.853781 2.186241 7.992641 22.224433 22.361712 22.471333 22.522474 22.536509 22.612243 22.643425 22.745224 31.446694 31.528221 52.880424 52.918696 53.047685 37.166184 37.166950 37.167141 22.044282 22.046283 15.965019 15.953587 15.953999 15.956416 15.952450 15.955251 15.956344 15.955120 3.293130 3.857448 3.883559 1.813652 2.084692 1.466575 1.002449 1.869790 1.476922 2.131249 1.568344 2.318064 1.675805 2.064389 2.674615 2.356672 1.425324 1.802737 1.515860 1.309496 1.510547 1.169286 3.109963 3.095520 3.202736 3.096146 2.963155 1.576871 3.511932 1.333705 1.293678 1.316009 1.108723 1.343026 1.372314 1.365202 1.209072 1.929358 1.627959 1.469264 1.868504 2.935270 3.996500 1.805192 0.592659 0.317943 0.391108 3.074544 1.893421 1.284817 1.447445 1.439275 1.819404 1.775190 1.730149 1.741727 1.622470 1.326514 1.357603 1.531328 1.306613 1.425134 2.070027 2.006557 1.866116 1.409189 1.906837 1.381337 1.668665 1.828498 1.986287 1.738672 1.465940 1.500286 2.299880 2.216468 1.725355 1.723598 1.976879 1.414757 2.769583 1.207249 2.784260 1.748691 2.126531 1.808836 2.107458 2.850584 1.760049 2.152709 2.622200 2.508453 2.698148 2.132915 2.436125 2.918431 3.315388 3.053488 2.954505 2.718153 3.323463 2.892156 2.881658 3.453472 2.780783 3.012512 3.187132 3.020150 2.885490 2.888089 3.435053 2.959630 3.004849 2.936411 2.625394 3.337062 3.372112 3.419552 4.165106 6.294684 6.365017 6.475787 3.534290 57.399761 57.408170 57.390263 57.401604 57.401172 57.392833 57.390228 57.379455 80.071744 80.068127 135.443107 135.437308 135.431764 7.168153692655D+02 PT460.400S 2017-04-28T05:19:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br F F F N N C C C C C C C C H H H H 0.057504 -0.112465 -0.134654 -0.134438 -0.401128 0.023272 0.314205 0.223943 0.037818 -0.379210 -0.427196 0.262674 -0.201044 -0.208561 0.335166 0.247938 0.242887 0.253290 0.00000 -10.17761 -10.01759 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6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21482 0.79209 1.37889 0.92056 1.35473 0.51640 0.17076 0.54093 0.03389 0.00978 0.01941 1.13104 0.86119 1.03534 0.90679 1.38432 1.11538 1.40774 0.46190 0.31898 0.49160 1.13105 0.86123 1.03145 0.91437 1.36207 1.33702 1.20475 0.46358 0.46809 0.38492 1.13105 0.86123 1.03145 0.91439 1.36216 1.33648 1.20515 0.46370 0.46782 0.38523 1.15914 0.83109 0.82967 0.73886 0.98110 0.99494 1.14597 0.12317 0.17275 0.45163 1.15986 0.83016 0.89526 0.79006 0.90171 1.12882 0.86118 -0.07258 0.23586 0.27290 1.17434 0.81397 0.76407 0.29246 0.82896 0.93241 0.83118 -0.09358 -0.07031 0.20323 1.17429 0.81393 0.76012 0.38070 0.88942 0.87751 0.84663 -0.16508 0.00787 0.21401 1.17426 0.81423 0.77396 0.26858 0.89112 0.82164 0.88421 -0.11691 0.15110 0.21949 1.17432 0.81417 0.74608 0.54151 0.89877 0.93854 0.79727 0.04327 0.16196 0.24749 1.17449 0.81390 0.73721 0.79028 0.93667 0.78484 0.81376 0.10555 -0.03909 0.26740 1.17484 0.81375 0.80650 0.39304 0.89723 0.69818 0.69855 0.11318 0.07695 0.06864 1.17442 0.81415 0.75767 0.52784 0.93122 0.91318 0.75317 0.05675 0.02467 0.24232 1.17438 0.81409 0.75401 0.53109 0.93651 0.90127 0.77800 0.13782 -0.03669 0.22714 0.48345 0.17748 0.51218 0.24113 0.51372 0.24814 0.51122 0.23729 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br F F F N N C C C C C C C C H H H H 0.047725 -0.114294 -0.158540 -0.158657 -0.428321 -0.003223 0.323268 0.200595 0.118318 -0.363375 -0.385011 0.259143 -0.195394 -0.217622 0.339069 0.246687 0.238139 0.251492 0.00000 -1.11892363e+00 2.05166580e+00 -1.58891899e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8440 5.2148 -0.0040 5.9399 -87.3518 -82.1019 -91.7597 -0.9722 0.0001 -0.0051 -0.2806 4.9692 -4.6886 -0.9722 0.0001 -0.0051 15.4057 101.9781 0.0077 21.9768 37.5599 -0.0577 33.0555 21.4467 -0.0245 0.0111 -2938.9670 -1163.2359 -172.3145 -245.1423 -0.6315 -174.1264 0.0758 -0.7812 0.1450 -695.8035 -576.1031 -256.4891 -0.0135 -0.2415 -65.5376 0 -728.8646719 9.706E-9 5.812E-4 -0.2086548,3.6945036,-3.4858488,-0.7227789,0.0000847,-0.0037668 C01 [X(C8H4Br1F3N2)] -1.1189236 2.0516658 -0.0015889 @ -0.000039425 -0.000020655 0.000001532 -0.000522518 0.001893118 -0.000027222 0.000160930 0.000462185 -0.000495629 0.000066053 0.000453300 0.000423366 -0.000543078 -0.000669709 0.000032670 -0.000480671 0.000650762 0.000060174 0.000526961 -0.000418000 -0.000003415 0.000216815 0.000294468 -0.000028229 0.000681106 0.000887854 -0.000007082 -0.000025954 -0.000061504 -0.000002890 0.000111929 -0.000295351 -0.000012803 -0.000250779 -0.003159594 0.000051423 -0.000194369 0.000008541 -0.000002813 -0.000046990 0.000066119 0.000001965 0.000063341 -0.000152127 0.000002911 0.000023973 -0.000050278 0.000001510 0.000149324 0.000043972 0.000001608 0.000103350 0.000066900 0.000002922 260.9982095999999 AuxInfo=1/0/N:13,14,10,11,7,8,9,12,1,2,3,4,5,6/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18BrFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s1s8;s2s3s4s9;s10;s11s13;s5;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000023063 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H4BrF3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.9982095999999 0 1 AuxInfo=1/0/N:13,14,10,11,7,8,9,12,1,2,3,4,5,6/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18BrFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s1s8;s2s3s4s9;s10;s11s13;s5;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20140.inp" -scrdir="/scratch/" chk=000023063-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 000023063 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 19 19 19 14 14 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 3 1 1 1 2 2 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.003204 0.000586 0.008539 0.003041 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.832062e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.9288393434 149 347 149 50 50 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 0 260.9982095999999 AuxInfo=1/0/N:13,14,10,11,7,8,9,12,1,2,3,4,5,6/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18BrFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s1s8;s2s3s4s9;s10;s11s13;s5;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.783072 0.000000 6.763544 2.277278 0.000000 6.764795 2.277111 2.262896 0.000000 5.148165 3.711849 2.993590 2.993349 0.000000 3.361377 2.836810 3.503476 3.504681 2.291928 0.000000 4.265750 4.646287 4.241668 4.241657 1.399720 2.344063 0.000000 2.922522 4.199722 4.442746 4.443395 2.248851 1.407221 1.442756 0.000000 4.664351 2.413285 2.411643 2.412119 1.399501 1.339052 2.247840 2.169025 0.000000 4.837059 6.050264 5.461332 5.461039 2.571321 3.684982 1.410458 2.507624 3.642308 0.000000 1.943276 5.390977 5.805099 5.805827 3.588230 2.564798 2.460844 1.416402 3.564381 2.893786 0.000000 5.847650 1.392667 1.426693 1.426910 2.513709 2.523081 3.670921 3.631816 1.494067 5.018952 4.992877 0.000000 4.263802 6.884035 6.579926 6.579905 3.760318 4.209665 2.393975 2.820627 4.565556 1.407967 2.460788 6.034588 0.000000 2.924321 6.618655 6.733510 6.733920 4.161552 3.789269 2.793532 2.431496 4.546359 2.481858 1.404820 6.034414 1.427082 0.000000 6.158450 4.156047 2.962798 2.961768 1.019890 3.263308 2.170304 3.245364 2.165793 2.970665 4.538326 2.802985 4.317955 4.954340 0.000000 5.930871 6.629019 5.731208 5.730560 2.943646 4.543840 2.200457 3.506712 4.232865 1.093871 3.987612 5.455430 2.185592 3.475015 2.967296 0.000000 5.095607 7.959456 7.549197 7.549046 4.704618 5.304328 3.396055 3.915068 5.614598 2.168046 3.436565 7.064801 1.094999 2.171901 5.132696 2.514914 0.000000 3.030841 7.547416 7.772315 7.772823 5.253513 4.712263 3.886906 3.424920 5.579197 3.460253 2.166481 7.055278 2.184925 1.093619 6.045128 4.363098 2.486236 0.000000 C8H4BrF3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.9982095999999 AuxInfo=1/0/N:13,14,10,11,7,8,9,12,1,2,3,4,5,6/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.2/rA:18BrFFFNN2C3C3C3C3C3CC3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s7;s1s8;s2s3s4s9;s10;s11s13;s5;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;; 0.8261997 0.2887231 0.2231452 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= 4186 NPrTT= 21819 LenC2= 3883 LenP2D= 13649. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 149 RedAO= T EigKep= 5.93D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 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= 147 147 147 147 147 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -728.634726062882 -728.553412799297 0.081313263585 -728.838616344612 -0.285203545315 -728.844820653879 -0.006204309267 -728.861543578375 -0.016722924496 -728.864544374006 -0.003000795631 -728.864675976231 -0.000131602224 -728.864698234519 -0.000022258288 -728.864699554085 -0.000001319566 -728.864699803041 -0.000000248956 -728.864699809502 -0.000000006461 -728.864699813364 -0.000000003862 -728.864699813438 -0.000000000074 -728.864699813448 -0.000000000010 -728.864699813 14 7.168153028377e+02 -3.376770034669e+03 1.096161192674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=64220542. IVT= 87217 IEndB= 87217 NGot= 402653184 MDV= 340120068 LenX= 340120068 LenY= 340097426 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= 11175 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= 402652851 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=64139040. 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= 11175 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. 55 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 3.77D+02 1.19D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 9.01D+01 2.12D+00. 54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 8.03D-01 1.85D-01. 54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 1.04D-03 4.16D-03. 51 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 4.32D-07 9.07D-05. 13 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 4.19D-11 7.70D-07. 3 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 6.75D-15 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 284 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.795 -1.832 141.388 -0.007 0.002 50.153 307.174 -10.873 296.503 -0.012 -0.010 78.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645S 2017-04-28T05:22:35.000+02:00 -24.32367 -24.31867 -24.31863 -14.09645 -14.03596 -10.17761 -10.01759 -9.98717 -9.98243 -9.96918 -9.94449 -9.94165 -9.93720 -1.20634 -1.13308 -1.12381 -0.98238 -0.85349 -0.81579 -0.76490 -0.73925 -0.69231 -0.67277 -0.60823 -0.59667 -0.58564 -0.53817 -0.53371 -0.53014 -0.50250 -0.48384 -0.43990 -0.43627 -0.43031 -0.41064 -0.40505 -0.40288 -0.37637 -0.37586 -0.36887 -0.36186 -0.35920 -0.34789 -0.34629 -0.31660 -0.27546 -0.26347 -0.25462 -0.24804 -0.22566 -0.10127 -0.05404 -0.05235 -0.03991 0.00133 0.03073 0.03378 0.05006 0.05237 0.05734 0.06926 0.08191 0.08469 0.10550 0.12337 0.14282 0.15824 0.16160 0.18207 0.19286 0.20973 0.22881 0.23927 0.24782 0.27094 0.28669 0.29873 0.31143 0.31325 0.31832 0.32541 0.33586 0.34124 0.35887 0.36825 0.36828 0.37473 0.38052 0.38291 0.39723 0.41315 0.42797 0.44200 0.45317 0.46540 0.47075 0.47560 0.50496 0.54056 0.56503 0.57744 0.60294 0.60437 0.61115 0.64626 0.68819 0.71432 0.72013 0.73506 0.75731 0.79217 0.83462 0.85932 0.87865 0.88491 0.93180 0.93627 0.94098 0.95645 0.98602 1.00622 1.04433 1.06080 1.07687 1.11554 1.13097 1.13604 1.20183 1.23410 1.37907 1.42677 1.48209 1.75350 1.85377 2.18619 7.99266 22.22443 22.36171 22.47133 22.52248 22.53651 22.61224 22.64343 22.74522 31.44670 31.52822 52.88042 52.91870 53.04768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br F F F N N C C C C C C C C H H H H 0.047751 -0.114283 -0.158520 -0.158637 -0.428388 -0.003275 0.323335 0.200603 0.118481 -0.363354 -0.385098 0.258980 -0.195401 -0.217615 0.339082 0.246696 0.238144 0.251499 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 Br F F F N N C C C C C C C C 0.047751 -0.114283 -0.158520 -0.158637 -0.089306 -0.003275 0.323335 0.200603 0.118481 -0.116658 -0.385098 0.258980 0.042743 0.033884 0.00000 3.80086782e-01 2.30579924e+00 6.40261375e-05 1.59794931e+02 -1.83199736e+00 1.41388193e+02 -7.24229728e-03 1.69228382e-03 5.01529953e+01 -23.4268 -2.0465 -0.0010 -0.0007 -0.0004 10.1470 10.3216 80.2196 87.7524 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 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 -23.3463 80.2159 87.7513 128.2989 169.1395 219.4519 259.9977 281.6592 312.0172 339.2301 362.3672 453.2179 479.8366 533.5867 554.8074 574.3063 575.8318 620.1050 623.8841 665.2391 702.2631 757.5159 798.1465 833.6703 887.7273 900.1471 929.6209 965.6871 968.9897 1034.9186 1052.6347 1099.0820 1148.6242 1183.4623 1239.3378 1243.5769 1305.6074 1356.6978 1407.1974 1414.2357 1470.0088 1523.7529 1575.8545 1625.8349 3146.7121 3164.8297 3178.5142 3584.9408 16.0882 8.5349 21.3192 6.5337 12.7807 8.4424 4.1841 10.4284 12.8835 10.9796 10.1270 8.9484 9.7047 4.9596 8.2427 3.3307 9.2537 6.6143 1.2756 12.2880 9.4839 1.6347 3.3266 6.5101 1.3758 9.7081 8.1478 3.7094 1.7714 5.6433 2.5561 5.3323 1.6035 2.2152 1.8805 2.0244 4.1497 4.0581 2.3228 7.8347 3.7122 5.2501 7.3276 8.1093 1.0870 1.0938 1.0982 1.0820 0.0052 0.0324 0.0967 0.0634 0.2154 0.2395 0.1666 0.4874 0.7390 0.7444 0.7835 1.0830 1.3165 0.8320 1.4949 0.6472 1.8078 1.4985 0.2925 3.2040 2.7557 0.5527 1.2486 2.6658 0.6388 4.6346 4.1486 2.0381 0.9799 3.5612 1.6687 3.7951 1.2465 1.8280 1.7017 1.8446 4.1677 4.4009 2.7100 9.2325 4.7263 7.1821 10.7212 12.6295 6.3414 6.4549 6.5368 8.1930 0.8576 0.0031 0.2016 7.2895 3.7111 6.9662 1.4415 3.7584 2.0543 2.8408 2.3200 6.5764 0.0786 0.5327 1.1545 2.9323 21.4124 4.2534 70.2549 8.4303 0.0781 74.0986 28.6082 1.3372 0.0467 48.4738 95.0208 182.3465 95.3639 143.6873 43.0020 152.1547 16.9600 37.8243 123.4207 71.3602 134.8939 53.4637 23.7286 19.2632 35.7361 55.7983 53.4666 11.6689 2.3049 6.4932 8.1162 88.9450 35 9 9 9 7 7 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.45 0.20 -0.38 0.27 -0.20 0.38 0.27 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.04 0.00 0.00 -0.27 0.00 0.00 -0.25 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.14 0.23 0.13 0.09 -0.23 -0.13 0.09 0.00 0.00 -0.24 0.00 0.00 -0.25 0.00 0.00 -0.14 0.00 0.00 -0.16 0.00 0.00 -0.27 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 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