Gaussian 09 GINC-KIMIK2070 CBGUSER 000097233 EM64L-G09RevD.01 28-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 225.98379999999992 0 1 AuxInfo=1/0/N:10,8,9,12,7,11,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16BrO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;s6;s6;s7;s8;s1s9s10;s4s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13333.inp" -scrdir="/scratch/" chk=000097233.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 000097233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 12 11 5 5 12 6 7 8 9 12 10 13 11 14 11 15 16 1.89 1.2534 1.2534 1.2321 1.4228 1.3949 1.3949 1.3949 1.4581 1.3948 1.0871 1.3948 1.088 1.3948 1.087 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 6 7 8 8 9 12 12 10 13 13 11 14 14 11 15 15 9 10 10 7 16 16 122.2578 118.8705 118.8716 121.118 118.8792 120.0027 119.9955 121.5613 118.4432 119.9955 122.2734 117.7311 120.0022 119.7772 120.2206 120.0073 119.1035 120.8892 120.0359 119.9673 119.9967 122.9501 121.4563 115.5798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 8 8 5 5 7 7 6 6 12 12 6 6 9 9 6 6 13 13 7 7 14 14 8 8 15 15 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 9 12 9 12 10 13 10 13 11 14 11 14 4 16 4 16 11 15 11 15 1 10 1 10 1 9 1 9 179.9884 0.0084 -0.0397 179.9803 -179.9805 0.0009 -0.0007 179.9807 179.9943 -0.0136 0.0141 -179.9939 -0.0087 -179.9993 -179.9907 0.0187 -90.008 91.3265 89.9737 -88.6918 -0.0181 179.9953 179.9895 0.0029 -179.9766 0.0047 0.0139 179.9953 179.99 0.0087 -0.0236 179.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 3160 NPrTT= 16359 LenC2= 3031 LenP2D= 11026. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 5.44D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00841 0.01810 0.01963 0.02022 0.02118 0.02157 0.02160 0.02170 0.02194 0.02379 0.07757 0.08995 0.14450 0.15558 0.16006 0.16102 0.18698 0.20540 0.22393 0.22810 0.24098 0.24365 0.25003 0.25032 0.25144 0.33171 0.34918 0.35138 0.35184 0.35575 0.39568 0.41263 0.42842 0.45252 0.46083 0.46456 0.46952 0.62602 0.75216 0.79074 0.89590 RFO step: Lambda=-5.59118843D-07. 1 2 3 0.00169625 0.00000307 0.00000000 0.00000392 0.00000261 0.00000261 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.68378 2.43864 2.44216 2.37670 2.81179 2.69322 2.66885 2.68206 2.85493 2.65972 2.06527 2.65610 2.06938 2.67233 2.06559 2.09051 2.16240 2.05314 2.06752 2.13411 2.02678 2.12197 2.05311 2.20325 2.02477 2.09376 2.07825 2.11114 2.10580 2.04717 2.13020 2.07612 2.09970 2.10735 2.08595 2.08195 2.11527 2.11775 2.12110 2.04401 -2.81665 0.35216 0.34162 -2.77276 -3.09352 0.11984 0.01939 -3.05044 3.09095 -0.04204 -0.02363 3.12656 0.00214 -3.13298 3.07934 -0.05578 -3.03491 0.13359 0.17742 -2.93726 0.00588 -3.12953 3.13871 0.00330 3.12787 -0.01965 -0.02051 3.11516 -3.13198 0.01553 0.00341 -3.13227 0.00003 -0.00031 0.00021 -0.00016 -0.00010 -0.00019 0.00000 0.00002 0.00005 0.00001 0.00001 0.00007 -0.00002 -0.00001 0.00000 0.00007 0.00005 0.00011 -0.00015 -0.00022 0.00016 0.00007 0.00003 -0.00009 0.00006 -0.00003 0.00001 0.00002 -0.00007 0.00010 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00005 0.00000 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00017 -0.00010 0.00001 -0.00007 -0.00009 -0.00005 0.00024 -0.00012 -0.00008 0.00007 -0.00007 0.00016 -0.00007 0.00000 0.00001 -0.00001 0.00018 0.00020 -0.00038 -0.00026 0.00033 -0.00007 0.00016 0.00001 -0.00020 -0.00004 0.00008 -0.00004 -0.00009 0.00032 -0.00023 0.00001 0.00010 -0.00011 -0.00001 -0.00002 0.00003 0.00010 0.00003 -0.00019 -0.00094 -0.00099 -0.00068 -0.00073 -0.00042 -0.00014 -0.00036 -0.00007 0.00041 0.00025 0.00037 0.00021 0.00009 -0.00057 -0.00015 -0.00081 0.00199 0.00328 0.00225 0.00354 -0.00009 -0.00028 0.00007 -0.00012 0.00015 0.00018 0.00084 0.00087 -0.00015 -0.00018 0.00004 0.00001 0.00013 -0.00038 0.00037 -0.00018 -0.00014 -0.00037 -0.00022 0.00007 0.00040 -0.00006 0.00009 0.00009 -0.00004 -0.00006 -0.00002 0.00019 -0.00006 0.00018 -0.00012 -0.00052 0.00015 0.00037 -0.00002 -0.00010 0.00018 -0.00018 -0.00009 0.00026 -0.00034 0.00064 -0.00030 -0.00012 0.00015 -0.00003 -0.00019 -0.00011 0.00030 0.00004 0.00014 -0.00018 0.00027 0.00036 -0.00003 0.00006 0.00045 -0.00049 0.00035 -0.00059 -0.00003 0.00040 0.00008 0.00051 -0.00083 -0.00026 0.00000 0.00058 0.00218 0.00174 0.00126 0.00082 -0.00004 0.00024 -0.00048 -0.00020 0.00094 0.00090 0.00034 0.00030 -0.00049 -0.00045 -0.00077 -0.00073 0.00030 -0.00048 0.00037 -0.00025 -0.00023 -0.00042 0.00002 -0.00004 0.00032 0.00001 0.00002 0.00025 -0.00011 -0.00006 -0.00001 0.00018 0.00012 0.00038 -0.00050 -0.00078 0.00048 0.00030 0.00014 -0.00008 -0.00002 -0.00022 0.00000 0.00022 -0.00042 0.00096 -0.00053 -0.00010 0.00024 -0.00014 -0.00021 -0.00012 0.00033 0.00016 0.00018 -0.00036 -0.00067 -0.00063 -0.00071 -0.00067 0.00004 -0.00063 -0.00001 -0.00067 0.00038 0.00066 0.00044 0.00072 -0.00074 -0.00083 -0.00015 -0.00024 0.00417 0.00501 0.00351 0.00436 -0.00013 -0.00004 -0.00041 -0.00032 0.00109 0.00108 0.00119 0.00118 -0.00064 -0.00063 -0.00073 -0.00072 3.68408 2.43816 2.44253 2.37644 2.81156 2.69280 2.66887 2.68201 2.85525 2.65973 2.06529 2.65635 2.06927 2.67228 2.06558 2.09069 2.16252 2.05352 2.06702 2.13333 2.02726 2.12226 2.05326 2.20317 2.02475 2.09354 2.07825 2.11136 2.10538 2.04813 2.12967 2.07602 2.09994 2.10721 2.08574 2.08183 2.11560 2.11791 2.12129 2.04365 -2.81732 0.35153 0.34091 -2.77342 -3.09349 0.11921 0.01938 -3.05111 3.09134 -0.04138 -0.02319 3.12728 0.00140 -3.13381 3.07918 -0.05602 -3.03075 0.13861 0.18093 -2.93290 0.00576 -3.12957 3.13830 0.00298 3.12896 -0.01857 -0.01932 3.11633 -3.13261 0.01490 0.00268 -3.13299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000073 0.008074 0.001696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.122065e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 12 11 5 5 12 6 7 8 9 12 10 13 11 14 11 15 16 1.9494 1.2905 1.2923 1.2577 1.4879 1.4252 1.4123 1.4193 1.5108 1.4075 1.0929 1.4055 1.0951 1.4141 1.0931 1.1062 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 1 1 9 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 6 7 8 8 9 12 12 10 13 13 11 14 14 11 15 15 9 10 10 7 16 16 123.8962 117.6363 118.4601 122.2755 116.1259 121.5797 117.6348 126.2371 116.0108 119.9638 119.0749 120.9594 120.6534 117.294 122.0515 118.953 120.3039 120.7421 119.5161 119.2872 121.1958 121.338 121.5302 117.1133 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 5 5 8 8 5 5 7 7 6 6 12 12 6 6 9 9 6 6 13 13 7 7 14 14 8 8 15 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 9 12 9 12 10 13 10 13 11 14 11 14 4 16 4 16 11 15 11 15 1 10 1 10 1 9 1 -161.382 20.1772 19.5736 -158.8673 -177.2458 6.8661 1.111 -174.7771 177.0986 -2.4085 -1.354 179.1388 0.1227 -179.5065 176.4329 -3.1962 -173.8878 7.6544 10.1654 -168.2924 0.3371 -179.3087 179.8348 0.189 179.2137 -1.1258 -1.1751 178.4853 -179.449 0.8899 0.1953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.98379999999992 AuxInfo=1/0/N:10,8,9,12,7,11,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16BrO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;s6;s6;s7;s8;s1s9s10;s4s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.781681 0.000000 6.811624 2.195302 0.000000 5.959553 4.658814 2.856777 0.000000 6.102299 1.253445 1.253442 3.456673 0.000000 4.679745 2.305975 2.305985 3.263764 1.422768 0.000000 4.161874 3.578947 2.750582 2.366078 2.453853 1.394916 0.000000 4.161171 2.704479 3.560475 4.525249 2.426293 1.394872 2.416060 0.000000 2.856010 4.721950 4.144115 3.220383 3.725754 2.416012 1.394918 2.789773 0.000000 2.855051 4.098994 4.720581 5.024897 3.707574 2.415901 2.789709 1.394834 2.415907 0.000000 1.889993 4.928842 4.953078 4.494082 4.212340 2.789753 2.416036 2.416023 1.394849 1.394847 0.000000 5.298928 4.146513 2.502530 1.232100 2.893483 2.490163 1.458079 3.762796 2.451374 4.247434 3.737213 0.000000 4.984768 2.428502 3.929503 5.374520 2.682440 2.178693 3.415955 1.087071 3.876229 2.130354 3.385294 4.664225 0.000000 2.971179 5.686742 4.808009 3.259275 4.604093 3.400536 2.153369 3.877773 1.088006 3.403418 2.158025 2.651315 4.964212 0.000000 2.981376 4.738337 5.669949 6.092688 4.570115 3.394842 3.876585 2.145212 3.406874 1.086970 2.164215 5.334387 2.429395 4.309946 0.000000 5.776953 4.549822 2.804067 2.038456 3.341620 3.091785 2.175687 4.341057 3.032207 4.827374 4.298758 1.103640 5.201903 3.102543 5.895276 0.000000 1.5388352 0.3377537 0.2804204 -10.00516 -9.99986 -9.97156 -9.96365 -9.96298 -9.95994 -1.16766 -0.99924 -0.98956 -0.86823 -0.82009 -0.76413 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6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21475 0.79786 0.94010 1.37452 1.35233 0.15291 0.50470 0.52857 0.00831 0.02305 0.01465 1.13268 0.85887 0.98679 0.92312 1.33533 0.94233 1.04028 0.41491 0.19818 0.35545 1.13269 0.85885 0.98737 0.93181 1.17999 1.08956 1.04805 0.33221 0.25191 0.35742 1.13256 0.85911 0.98404 0.85798 1.03681 1.12817 1.19878 0.33389 0.33149 0.28565 1.15951 0.83050 0.89759 0.58225 1.02428 0.96630 0.98508 0.17523 0.04503 0.29886 1.17425 0.81386 0.76553 0.33166 0.80701 0.95454 0.87010 -0.03109 -0.12217 0.20811 1.17429 0.81384 0.76957 0.33965 0.94168 0.92710 0.77410 -0.06935 -0.13425 0.19231 1.17436 0.81400 0.76004 0.53927 0.92490 0.96218 0.74090 0.06723 0.15781 0.20341 1.17433 0.81398 0.75291 0.54088 0.90687 0.95265 0.78239 -0.05234 0.18235 0.20427 1.17435 0.81406 0.75650 0.51389 0.93472 0.92831 0.77094 0.00275 0.02857 0.20862 1.17447 0.81395 0.75240 0.66434 0.80810 0.95597 0.79734 -0.06968 0.09724 0.26411 1.17454 0.81381 0.79663 0.47175 0.75364 0.81806 0.94795 0.14693 0.12974 0.11277 0.50795 0.19280 0.51211 0.21336 0.51351 0.22060 0.51524 0.28189 4.9275 1.3441 -1.7454 5.3975 -86.6928 -78.5250 -77.0060 0.4553 2.4371 5.4344 -5.9515 2.2162 3.7353 0.4553 2.4371 5.4344 -68.9438 24.1399 -0.6989 -7.6376 -0.8566 -0.4693 -46.4115 1.9743 -10.3510 -3.5061 -2546.0756 -858.8119 -110.1267 28.7154 -2.0568 19.8875 25.6426 -1.5386 -4.3620 -595.6279 -450.6086 -160.4451 5.9840 17.0027 4.2375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.98379999999992 AuxInfo=1/0/N:10,8,9,12,7,11,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16BrO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;s6;s6;s7;s8;s1s9s10;s4s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.890603 0.000000 6.971942 2.279384 0.000000 5.435485 5.607640 3.999648 0.000000 6.231309 1.290473 1.292334 4.363175 0.000000 4.746757 2.379205 2.390983 3.738325 1.487937 0.000000 4.249213 3.671325 2.893134 2.416734 2.551445 1.425189 0.000000 4.229886 2.743916 3.607710 4.892996 2.461548 1.412294 2.476665 0.000000 2.911248 4.802564 4.290250 2.802232 3.821882 2.433509 1.419283 2.823719 0.000000 2.914945 4.146689 4.799533 5.089051 3.768371 2.441538 2.861755 1.407464 2.456502 0.000000 1.949371 4.984379 5.055231 4.207679 4.282664 2.797455 2.454398 2.430590 1.405547 1.414138 0.000000 5.378392 4.354042 2.830545 1.257693 3.116567 2.618990 1.510763 3.899082 2.485439 4.366969 3.796540 0.000000 5.096194 2.380559 3.875975 5.858049 2.626770 2.165439 3.455481 1.092896 3.916370 2.181280 3.431312 4.779158 0.000000 3.045665 5.765055 4.960658 2.402858 4.698652 3.415809 2.153818 3.918438 1.095069 3.458790 2.192797 2.613216 5.010874 0.000000 3.023755 4.792608 5.743026 6.153979 4.635009 3.434484 3.954810 2.174465 3.447024 1.093061 2.185144 5.459344 2.521238 4.366314 0.000000 6.372649 3.983154 2.196260 2.064160 2.805582 2.865679 2.242670 4.261513 3.465818 5.009053 4.674399 1.106249 4.963001 3.703857 6.089590 0.000000 1.2848360 0.3404841 0.2706915 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= 128 128 128 128 128 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3160 NPrTT= 16359 LenC2= 3023 LenP2D= 10920. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 6.00D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -561.839053016013 -561.272489470487 0.566563545526 -561.529136423700 -0.256646953213 -560.143798201406 1.385338222295 -562.110410275033 -1.966612073628 -562.028253514537 0.082156760497 -562.102994922369 -0.074741407832 -562.141978071878 -0.038983149509 -562.147684289613 -0.005706217735 -562.148398373327 -0.000714083714 -562.148430120915 -0.000031747588 -562.148431417213 -0.000001296297 -562.148431488113 -0.000000070900 -562.148431509615 -0.000000021502 -562.148431513177 -0.000000003562 -562.148431513576 -0.000000000400 -562.148431513646 -0.000000000070 -562.148431513645 0.000000000002 -562.148431514 18 5.517290965083e+02 -2.576793881809e+03 8.292705651280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326793. IVT= 70053 IEndB= 70053 NGot= 402653184 MDV= 367424827 LenX= 367424827 LenY= 367407745 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.93861305e+00 5.28794546e-01 -6.86680011e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 0.021143444 -0.003897287 0.000197473 -0.009778839 0.048895887 0.006510493 -0.029632648 -0.044666973 -0.010508483 -0.005678866 -0.023971857 0.024446602 0.002519377 0.005247183 0.000423901 0.025654132 0.005248247 0.001440987 0.008571794 0.007601609 -0.000718131 0.006577441 0.014556872 0.002012408 0.004099004 -0.010061847 -0.001200154 0.003212086 0.012302113 0.001675981 -0.005457339 0.000388940 -0.000036485 -0.017796483 -0.009278162 -0.015406313 -0.006734787 0.001693556 0.000116330 0.001107888 -0.004121727 -0.000314010 0.003563479 0.002693166 0.000437697 -0.001369684 -0.002629720 -0.009078297 0.048895887 0.014011929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -562.170957485604 -562.171166547944 -0.000209062341 -562.171160268675 0.000006279269 -562.171165549617 -0.000005280942 -562.171168799224 -0.000003249607 -562.171169894540 -0.000001095316 -562.171169904023 -0.000000009483 -562.171169904552 -0.000000000529 -562.171169904741 -0.000000000189 -562.171169904747 -0.000000000006 -562.171169904754 -0.000000000006 -562.171169905 11 5.508708330105e+02 -2.539837505614e+03 8.113401171296e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=36326793. IVT= 70053 IEndB= 70053 NGot= 402653184 MDV= 367424827 LenX= 367424827 LenY= 367407745 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= 8385 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 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 -18.825491 -18.825017 -18.794955 -14.236526 -10.015813 -10.011752 -10.011043 -9.980959 -9.971362 -9.970412 -9.966075 -1.134824 -0.986080 -0.979254 -0.856780 -0.803818 -0.750993 -0.748687 -0.668060 -0.631988 -0.582967 -0.558876 -0.514906 -0.499591 -0.485027 -0.468868 -0.458259 -0.441881 -0.436844 -0.404770 -0.399129 -0.380260 -0.369256 -0.366341 -0.321330 -0.293628 -0.286958 -0.286412 -0.279668 -0.268784 -0.259004 -0.234590 -0.167112 -0.132188 -0.083717 -0.077325 -0.053248 0.027038 0.030024 0.034623 0.041091 0.060605 0.085544 0.103321 0.116333 0.127455 0.139241 0.154407 0.168463 0.183723 0.195690 0.220676 0.227241 0.236543 0.251905 0.263519 0.275478 0.307371 0.310467 0.317097 0.328887 0.330474 0.340275 0.345858 0.355778 0.372879 0.374965 0.381797 0.398150 0.411893 0.433369 0.452863 0.466358 0.472245 0.472539 0.505995 0.526655 0.545646 0.562305 0.566704 0.595644 0.627187 0.633595 0.668930 0.684842 0.693558 0.709551 0.719619 0.762011 0.791108 0.826427 0.861027 0.869956 0.898383 0.923533 0.946544 0.990706 1.009898 1.102201 1.157318 1.193866 1.255451 1.317465 1.384987 1.513582 1.633769 1.701969 7.513948 22.205848 22.452559 22.503764 22.527422 22.619578 22.635205 22.720731 31.310803 41.422283 41.491328 41.521385 29.116653 29.116740 29.117234 22.046933 15.955444 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5.055731 5.337806 3.383637 57.405477 57.403445 57.395223 57.402684 57.397989 57.396340 57.383209 80.067102 105.852199 105.844924 105.839306 5.508708330105D+02 PT1273.100S 2017-06-28T14:59:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O N C C C C C C C H H H H 0.088254 -0.187955 -0.169850 -0.148482 0.035371 0.228196 0.271070 -0.344093 -0.258286 -0.132710 -0.258240 -0.165814 0.299245 0.274532 0.265893 0.202869 0.00000 -10.01175 -10.01104 -9.98096 -9.97136 -9.97041 -9.96608 -1.13482 -0.98608 -0.97925 -0.85678 -0.80382 -0.75099 -0.74869 -0.66806 -0.63199 -0.58297 -0.55888 -0.51491 -0.49959 -0.48503 -0.46887 -0.45826 -0.44188 -0.43684 -0.40477 -0.39913 -0.38026 -0.36926 -0.36634 -0.32133 -0.29363 -0.28696 -0.28641 -0.27967 -0.26878 -0.25900 -0.23459 -0.16711 -0.13219 -0.08372 -0.07732 -0.05325 0.02704 0.03002 0.03462 0.04109 0.06060 0.08554 0.10332 0.11633 0.12746 0.13924 0.15441 0.16846 0.18372 0.19569 0.22068 0.22724 0.23654 0.25190 0.26352 0.27548 0.30737 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0.00098 0.00003 0.00083 0.00083 -0.00102 -0.00115 -0.01519 0.00869 -0.00610 -0.00808 -0.00505 -0.00307 -0.01594 0.00634 -0.01187 0.02879 0.00709 -0.00711 -0.02822 0.05382 0.02345 -0.05633 0.02859 -0.02886 -0.12272 -0.00822 -0.00395 0.05104 -0.00709 0.04002 -0.02121 0.02635 0.01344 0.03313 -0.04055 0.23967 0.02721 0.02066 -0.04978 0.04336 0.02289 -0.00728 0.09438 0.01355 0.00168 0.08444 0.38707 0.42449 0.22921 -0.10860 0.16032 0.81295 0.27902 0.57699 0.04139 -0.35124 0.49454 -0.75675 0.53275 0.60079 1.57365 0.20566 0.36815 -0.12017 0.81818 0.06338 -0.73404 -0.08809 -0.09203 0.19252 0.21508 0.25819 -0.27011 0.38373 0.27303 2.00926 -0.37834 -1.11104 -0.66566 -0.79307 -0.20029 0.13076 0.10679 0.31935 0.81333 -0.08105 -0.32723 0.42803 0.62155 0.71707 0.31922 -0.39664 1.31537 0.55127 -0.21159 0.04066 -0.46956 -1.78001 -0.19785 -1.13595 0.06787 0.80659 0.46620 0.33747 3.54402 -0.07759 0.65448 -0.45004 -0.54457 -1.60240 0.04103 -0.19930 -0.09129 -0.07552 -0.04136 -0.04640 -0.08764 0.01777 -0.01703 0.02178 -0.02355 -0.12142 0.02366 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21634 0.79032 0.93256 1.36943 1.35051 0.16980 0.51372 0.53733 0.00734 0.02260 0.01579 1.13278 0.85880 0.99319 0.93217 1.34645 0.90399 1.03129 0.43310 0.20134 0.35558 1.13277 0.85881 0.99185 0.93507 1.15809 1.09191 1.03347 0.33396 0.30491 0.36137 1.13258 0.85910 0.98235 0.86762 1.28669 1.10728 0.95612 0.40702 0.24040 0.35106 1.15967 0.83048 0.89426 0.65058 0.99657 0.94769 0.96285 0.17223 0.07321 0.29497 1.17439 0.81388 0.76367 0.40726 0.78186 0.94503 0.83995 -0.04811 -0.17015 0.21405 1.17439 0.81389 0.75881 0.46350 0.91662 0.90471 0.77344 -0.08286 -0.17819 0.21456 1.17439 0.81403 0.75936 0.55461 0.91567 0.95588 0.74195 0.06215 0.14137 0.21225 1.17438 0.81395 0.75676 0.57226 0.90314 0.96742 0.74068 -0.02803 0.15897 0.18580 1.17441 0.81407 0.75930 0.53163 0.92943 0.92588 0.75250 0.01686 0.03535 0.20959 1.17454 0.81397 0.75031 0.68705 0.78641 0.94344 0.79243 -0.02574 0.05769 0.26391 1.17464 0.81390 0.79899 0.50131 0.95782 0.85406 0.66806 0.16343 0.06856 0.16501 0.50442 0.20131 0.50217 0.19416 0.50959 0.22193 0.50651 0.25402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O N C C C C C C C H H H H 0.074255 -0.188699 -0.202217 -0.190217 0.017503 0.278168 0.241129 -0.331663 -0.245341 -0.149014 -0.244007 -0.165782 0.294261 0.303666 0.268483 0.239476 0.00000 1.28813344e+00 8.84257330e-01 -1.67646548e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2741 2.2476 -0.0426 3.9715 -83.8520 -84.7941 -77.3588 5.5072 0.9338 1.7092 -1.8503 -2.7925 4.6428 5.5072 0.9338 1.7092 -88.8943 59.7012 4.2521 -21.6697 -9.4002 1.5595 -50.7849 2.1706 9.5674 -2.7364 -2564.7270 -1142.8513 -108.3486 103.8112 -57.3630 96.3097 -26.8610 -76.0290 -22.2917 -597.9990 -454.3304 -186.8369 3.8337 -31.0359 24.4072 0 -562.1711699 4.039E-9 1.12E-4 -1.3756682,-2.076148,3.4518162,4.0944353,0.6942314,1.2707665 C01 [X(C7H4Br1N1O3)] 1.2881334 0.8842573 -0.0167647 @ 0.000030050 -0.000013241 -0.000008289 0.000054657 -0.000299338 0.000069242 -0.000082345 -0.000204145 0.000050992 -0.000087542 0.000137550 0.000011576 0.000114586 0.000444947 -0.000157484 0.000024860 -0.000077630 0.000020588 -0.000096243 0.000249614 0.000024064 0.000012878 -0.000013705 -0.000014123 -0.000056114 -0.000168745 -0.000009596 0.000021063 0.000002896 0.000008472 -0.000033471 0.000083189 -0.000010331 0.000117734 -0.000208861 -0.000021216 -0.000005715 0.000004393 0.000009469 0.000048963 0.000034031 0.000020572 0.000010314 -0.000013400 0.000003391 -0.000073674 0.000042447 0.000002674 225.98379999999992 AuxInfo=1/0/N:10,8,9,12,7,11,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16BrO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;s6;s6;s7;s8;s1s9s10;s4s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000097233 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H4BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.98379999999992 0 1 AuxInfo=1/0/N:10,8,9,12,7,11,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16BrO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;s6;s6;s7;s8;s1s9s10;s4s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13998.inp" -scrdir="/scratch/" chk=000097233-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 000097233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 (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| 0.000426 0.000109 0.016276 0.003762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.448884e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 615.4553594653 129 299 129 42 42 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.98379999999992 AuxInfo=1/0/N:10,8,9,12,7,11,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16BrO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;s6;s6;s7;s8;s1s9s10;s4s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 6.890603 0.000000 6.971942 2.279385 0.000000 5.435484 5.607640 3.999647 0.000000 6.231309 1.290473 1.292335 4.363175 0.000000 4.746757 2.379206 2.390983 3.738325 1.487937 0.000000 4.249214 3.671326 2.893134 2.416734 2.551444 1.425189 0.000000 4.229886 2.743916 3.607710 4.892996 2.461548 1.412294 2.476665 0.000000 2.911248 4.802564 4.290249 2.802232 3.821882 2.433509 1.419284 2.823719 0.000000 2.914945 4.146690 4.799534 5.089051 3.768371 2.441538 2.861756 1.407465 2.456502 0.000000 1.949371 4.984380 5.055231 4.207679 4.282664 2.797455 2.454399 2.430590 1.405547 1.414138 0.000000 5.378392 4.354042 2.830545 1.257693 3.116567 2.618991 1.510763 3.899081 2.485439 4.366969 3.796540 0.000000 5.096194 2.380559 3.875974 5.858049 2.626769 2.165438 3.455481 1.092896 3.916369 2.181280 3.431312 4.779157 0.000000 3.045665 5.765055 4.960658 2.402858 4.698652 3.415808 2.153818 3.918437 1.095069 3.458790 2.192797 2.613216 5.010874 0.000000 3.023755 4.792608 5.743026 6.153979 4.635009 3.434483 3.954810 2.174465 3.447024 1.093061 2.185144 5.459344 2.521239 4.366313 0.000000 6.372649 3.983154 2.196260 2.064159 2.805582 2.865679 2.242669 4.261512 3.465817 5.009053 4.674399 1.106249 4.963001 3.703857 6.089590 0.000000 C7H4BrNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.98379999999992 AuxInfo=1/0/N:10,8,9,12,7,11,6,1,5,4,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:16BrO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;s2s3;s5;s6;s6;s7;s8;s1s9s10;s4s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;; 1.2848360 0.3404841 0.2706915 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= 3160 NPrTT= 16359 LenC2= 3023 LenP2D= 10920. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 129 RedAO= T EigKep= 6.00D-04 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -561.851380130409 -561.173384757417 0.677995372992 -561.491176729880 -0.317791972462 -559.832982866488 1.658193863391 -562.122668494667 -2.289685628179 -562.019098522654 0.103569972014 -562.097091375227 -0.077992852573 -562.165448136308 -0.068356761081 -562.170378823838 -0.004930687530 -562.171115567333 -0.000736743495 -562.171176409761 -0.000060842428 -562.171179588779 -0.000003179017 -562.171179751122 -0.000000162344 -562.171179767450 -0.000000016328 -562.171179771633 -0.000000004182 -562.171179772426 -0.000000000793 -562.171179772624 -0.000000000198 -562.171179772635 -0.000000000011 -562.171179772641 -0.000000000006 -562.171179773 19 5.508706656865e+02 -2.539837247113e+03 8.113400421886e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=36327001. IVT= 70261 IEndB= 70261 NGot= 402653184 MDV= 367424619 LenX= 367424619 LenY= 367407537 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652891 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=36261833. 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= 8385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.16D-15 1.96D-09 XBig12= 5.79D+02 1.32D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.16D-15 1.96D-09 XBig12= 4.79D+02 5.15D+00. 48 vectors produced by pass 2 Test12= 7.16D-15 1.96D-09 XBig12= 1.61D+00 2.96D-01. 48 vectors produced by pass 3 Test12= 7.16D-15 1.96D-09 XBig12= 3.94D-03 9.17D-03. 47 vectors produced by pass 4 Test12= 7.16D-15 1.96D-09 XBig12= 8.03D-07 8.78D-05. 13 vectors produced by pass 5 Test12= 7.16D-15 1.96D-09 XBig12= 8.75D-11 1.71D-06. 3 vectors produced by pass 6 Test12= 7.16D-15 1.96D-09 XBig12= 2.72D-14 4.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 255 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.682 -1.417 125.254 -0.117 3.070 40.830 370.254 -5.314 335.727 3.283 27.529 66.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT489.600S 2017-06-28T15:01:45.000+02:00 -18.82549 -18.82502 -18.79495 -14.23653 -10.01581 -10.01176 -10.01104 -9.98096 -9.97136 -9.97041 -9.96608 -1.13482 -0.98608 -0.97925 -0.85679 -0.80382 -0.75100 -0.74869 -0.66806 -0.63199 -0.58297 -0.55888 -0.51491 -0.49959 -0.48503 -0.46887 -0.45826 -0.44188 -0.43684 -0.40477 -0.39913 -0.38026 -0.36926 -0.36634 -0.32133 -0.29363 -0.28695 -0.28641 -0.27967 -0.26878 -0.25900 -0.23459 -0.16711 -0.13219 -0.08372 -0.07733 -0.05325 0.02704 0.03003 0.03468 0.04113 0.06062 0.08554 0.10332 0.11632 0.12745 0.13924 0.15441 0.16846 0.18372 0.19569 0.22068 0.22724 0.23653 0.25188 0.26353 0.27546 0.30736 0.31046 0.31710 0.32888 0.33047 0.34028 0.34582 0.35576 0.37284 0.37497 0.38178 0.39816 0.41187 0.43336 0.45287 0.46635 0.47221 0.47253 0.50600 0.52661 0.54564 0.56231 0.56672 0.59563 0.62718 0.63360 0.66891 0.68484 0.69357 0.70953 0.71961 0.76204 0.79111 0.82640 0.86102 0.86995 0.89838 0.92353 0.94654 0.99065 1.00988 1.10216 1.15734 1.19386 1.25545 1.31746 1.38499 1.51357 1.63377 1.70196 7.51396 22.20584 22.45256 22.50376 22.52742 22.61957 22.63520 22.72073 31.31080 41.42228 41.49133 41.52138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O O N C C C C C C C H H H H 0.074270 -0.188700 -0.202211 -0.190225 0.017551 0.278153 0.241001 -0.331655 -0.245210 -0.149040 -0.244029 -0.165743 0.294261 0.303604 0.268489 0.239481 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O O N C C C C C C C 0.074270 -0.188700 -0.202211 -0.190225 0.017551 0.278153 0.241001 -0.037394 0.058394 0.119450 -0.244029 0.073739 0.00000 -1.19964835e+00 -9.88594971e-01 -1.59051673e-01 1.81681707e+02 -1.41713560e+00 1.25253582e+02 -1.16591379e-01 3.07044592e+00 4.08303774e+01 -3.1608 -0.0003 0.0004 0.0007 4.1854 8.1184 49.4092 68.3276 82.0652 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 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 49.4082 68.3252 82.0651 138.1187 155.8035 223.6908 248.6665 273.7559 317.7575 389.7838 437.0219 442.7914 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