Gaussian 09 GINC-KIMIK2023 CBGUSER 000194634 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.00119999999987 0 1 AuxInfo=1/0/N:11,12,9,14,7,10,8,13,1,6,5,2,3,4/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21BrO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;;s5;s7s8;s6s8;s7;s10s11;s2s7;s1s13;s9;s11;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5979.inp" -scrdir="/scratch/" chk=000194634.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000194634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 14 14 14 13 5 5 8 10 20 21 9 11 13 9 10 15 12 12 16 17 14 18 19 1.944 1.2082 1.2171 1.2328 1.4534 1.3654 1.0263 1.0065 1.3915 1.4193 1.4886 1.4126 1.4311 1.1061 1.435 1.3744 1.0935 1.0886 1.5176 1.1066 1.1066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 4 10 10 20 9 9 11 5 5 9 7 7 8 6 6 8 7 7 12 10 10 11 2 2 7 1 1 1 13 13 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 8 8 20 21 21 11 13 13 9 10 10 8 15 15 8 12 12 12 16 16 11 17 17 7 14 14 13 18 19 18 19 19 123.4785 118.5728 117.9487 121.2629 121.5398 117.1973 118.9119 117.4315 123.6566 117.8292 122.6928 119.478 121.4702 119.7513 118.7785 122.5472 119.2802 118.1726 121.1737 119.7383 119.088 120.7936 118.979 120.2274 121.3589 122.731 115.9101 112.8943 106.8297 106.8297 110.8438 110.8339 108.3819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 20 20 21 21 11 11 13 13 9 9 13 13 9 9 11 11 5 5 10 10 5 5 9 9 6 6 8 8 7 7 16 16 2 2 2 7 7 7 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 9 10 9 10 8 12 8 12 8 15 8 15 12 16 12 16 2 14 2 14 7 15 7 15 6 12 6 12 11 17 11 17 10 17 10 17 1 18 19 1 18 19 -0.0234 179.9808 179.9811 -0.0147 0.0133 -179.9886 179.9943 -0.0076 0.0337 -179.9666 -179.9971 0.0026 -0.0187 179.965 -179.9859 -0.0022 -0.4493 179.53 179.5183 -0.5024 179.9778 -0.0219 -0.0263 179.974 -0.0024 179.9994 -179.9982 0.0037 -179.9873 0.0174 0.0109 -179.9844 -0.0035 179.9917 -179.9873 0.008 0.2288 120.0359 -119.5712 -179.7502 -59.9431 60.4498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 24390 LenC2= 4419 LenP2D= 15358. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 3.77D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00499 0.00802 0.00987 0.01551 0.01634 0.01721 0.01842 0.01937 0.02034 0.02048 0.02097 0.02146 0.02150 0.02195 0.03549 0.06901 0.07209 0.08936 0.13879 0.15339 0.15998 0.16004 0.16033 0.16079 0.16232 0.17309 0.19092 0.22387 0.22504 0.23826 0.23928 0.24969 0.25001 0.25042 0.25130 0.26793 0.29668 0.30869 0.32865 0.32984 0.33160 0.33562 0.34467 0.34976 0.37145 0.39023 0.41717 0.42338 0.43460 0.45505 0.46670 0.49284 0.51734 0.63090 0.74862 0.85675 0.99962 RFO step: Lambda=-1.52122950D-07. 1 2 0.00060908 0.00000027 0.00000020 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 3.77446 2.37881 2.43200 2.47859 2.77152 2.58658 1.94190 1.92376 2.66393 2.70574 2.83352 2.66295 2.73188 2.06797 2.71321 2.63397 2.06935 2.07096 2.90582 2.08455 2.08468 2.13257 2.08036 2.07025 2.05308 2.10129 2.12882 2.06126 2.05940 2.16253 2.04467 2.12192 2.11659 2.11562 2.08323 2.08434 2.15180 2.09815 2.03323 2.11575 2.10286 2.06458 2.12393 2.06364 2.09562 2.11949 2.14027 2.02343 1.97964 1.85106 1.85073 1.93557 1.93507 1.90754 -0.00029 3.14134 3.14099 -0.00057 0.00000 3.14153 -3.14148 0.00005 0.00017 -3.14140 3.14152 -0.00005 0.00006 3.14151 -3.14128 0.00017 -0.00196 3.14017 3.13938 -0.00167 3.14135 -0.00027 -0.00028 3.14129 0.00005 -3.14148 -3.14151 0.00015 -3.14145 0.00013 0.00008 -3.14153 -0.00019 3.14142 3.14154 -0.00003 0.00336 2.08409 -2.07661 -3.13879 -1.05805 1.06443 0.00003 -0.00008 -0.00014 0.00011 0.00013 0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00008 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00005 -0.00005 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00006 0.00008 -0.00001 0.00002 0.00000 -0.00002 0.00005 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00009 -0.00017 -0.00016 0.00024 0.00007 -0.00003 0.00001 -0.00006 0.00002 0.00012 0.00000 -0.00005 0.00003 0.00004 -0.00001 0.00002 0.00000 0.00010 0.00001 0.00000 0.00017 -0.00004 -0.00014 0.00020 0.00004 -0.00024 0.00004 -0.00005 0.00001 0.00002 0.00008 -0.00010 0.00006 0.00004 -0.00010 0.00001 -0.00008 0.00007 -0.00008 0.00000 0.00008 0.00001 -0.00006 0.00005 0.00005 0.00013 -0.00018 -0.00002 0.00008 0.00014 -0.00005 -0.00004 -0.00010 0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00006 -0.00008 0.00002 0.00024 0.00004 0.00028 0.00008 0.00005 0.00008 0.00005 0.00008 -0.00004 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00006 0.00007 -0.00004 -0.00003 -0.00023 -0.00018 -0.00037 -0.00003 0.00002 -0.00017 0.00011 -0.00005 -0.00008 0.00022 0.00013 0.00000 -0.00004 0.00000 -0.00005 0.00005 0.00018 -0.00001 -0.00009 0.00002 -0.00005 0.00001 -0.00007 0.00002 0.00005 -0.00001 -0.00005 0.00009 -0.00010 0.00001 -0.00007 0.00001 0.00006 -0.00004 -0.00009 0.00012 -0.00014 0.00011 0.00003 0.00003 0.00002 -0.00005 0.00011 -0.00006 -0.00004 -0.00004 0.00007 -0.00002 0.00006 -0.00015 0.00009 0.00004 -0.00004 0.00000 -0.00011 -0.00005 0.00008 -0.00010 0.00001 0.00019 0.00030 0.00020 0.00068 0.00058 0.00028 0.00039 -0.00005 0.00006 -0.00010 -0.00013 -0.00001 -0.00005 0.00009 -0.00002 -0.00001 -0.00012 0.00081 0.00068 0.00090 0.00078 -0.00008 -0.00004 0.00002 0.00005 0.00029 0.00018 0.00018 0.00008 -0.00020 -0.00012 -0.00009 -0.00002 0.00001 -0.00006 0.00012 0.00005 -0.00098 -0.00119 -0.00101 -0.00085 -0.00106 -0.00088 0.00013 -0.00014 -0.00025 0.00006 0.00037 0.00008 -0.00006 0.00001 -0.00011 0.00007 0.00030 0.00000 -0.00014 0.00005 -0.00001 0.00000 -0.00005 0.00001 0.00015 -0.00001 -0.00004 0.00026 -0.00014 -0.00013 0.00013 0.00004 -0.00018 0.00001 -0.00014 0.00013 -0.00012 0.00019 -0.00008 0.00009 0.00005 -0.00015 0.00011 -0.00014 0.00003 -0.00013 0.00007 0.00006 0.00007 -0.00021 0.00014 0.00009 0.00008 -0.00018 -0.00013 0.00003 0.00022 -0.00015 -0.00004 0.00009 0.00031 0.00021 0.00064 0.00054 0.00025 0.00035 -0.00004 0.00006 -0.00011 -0.00018 0.00001 -0.00005 0.00004 0.00003 -0.00009 -0.00010 0.00105 0.00072 0.00118 0.00086 -0.00003 0.00003 0.00007 0.00013 0.00025 0.00015 0.00014 0.00004 -0.00021 -0.00015 -0.00012 -0.00005 0.00007 0.00001 0.00008 0.00002 -0.00121 -0.00137 -0.00138 -0.00088 -0.00104 -0.00105 3.77459 2.37868 2.43175 2.47865 2.77189 2.58666 1.94184 1.92377 2.66381 2.70581 2.83382 2.66294 2.73175 2.06802 2.71320 2.63397 2.06930 2.07097 2.90598 2.08454 2.08463 2.13284 2.08022 2.07013 2.05321 2.10133 2.12864 2.06126 2.05927 2.16266 2.04456 2.12212 2.11651 2.11571 2.08328 2.08419 2.15191 2.09801 2.03326 2.11563 2.10293 2.06463 2.12400 2.06343 2.09576 2.11959 2.14035 2.02325 1.97951 1.85109 1.85095 1.93542 1.93503 1.90762 0.00002 3.14155 -3.14156 -0.00003 0.00026 -3.14130 -3.14152 0.00011 0.00005 -3.14158 3.14153 -0.00010 0.00011 3.14155 -3.14137 0.00007 -0.00091 3.14090 3.14056 -0.00081 3.14132 -0.00023 -0.00021 3.14142 0.00030 -3.14133 -3.14136 0.00020 3.14152 -0.00002 -0.00004 -3.14158 -0.00011 3.14143 -3.14156 -0.00001 0.00214 2.08273 -2.07799 -3.13967 -1.05909 1.06338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000032 0.003054 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.505089e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 14 14 14 13 5 5 8 10 20 21 9 11 13 9 10 15 12 12 16 17 14 18 19 1.9974 1.2588 1.287 1.3116 1.4666 1.3688 1.0276 1.018 1.4097 1.4318 1.4994 1.4092 1.4457 1.0943 1.4358 1.3938 1.0951 1.0959 1.5377 1.1031 1.1032 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 4 10 10 20 9 9 11 5 5 9 7 7 8 6 6 8 7 7 12 10 10 11 2 2 7 1 1 1 13 13 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 8 8 20 21 21 11 13 13 9 10 10 8 15 15 8 12 12 12 16 16 11 17 17 7 14 14 13 18 19 18 19 19 122.1875 119.1958 118.6167 117.6327 120.3951 121.9722 118.1013 117.9951 123.9037 117.1512 121.5773 121.2715 121.2159 119.3602 119.4238 123.2889 120.2154 116.4957 121.2236 120.4848 118.2915 121.692 118.2376 120.0704 121.438 122.6282 115.9338 113.425 106.0578 106.0392 110.9 110.8714 109.2938 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 4 4 20 20 21 21 11 11 13 13 9 9 13 13 9 9 11 11 5 5 10 10 5 5 9 9 6 6 8 8 7 7 16 16 2 2 2 7 7 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 9 10 9 10 8 12 8 12 8 15 8 15 12 16 12 16 2 14 2 14 7 15 7 15 6 12 6 12 11 17 11 17 10 17 10 17 1 18 19 1 18 -0.0165 179.9856 -180.0346 -0.0325 0.0003 -180.0036 -179.9935 0.0027 0.0095 -179.9891 179.996 -0.0026 0.0037 179.9955 -179.9819 0.0099 -0.1125 179.9187 179.8731 -0.0956 179.9862 -0.0152 -0.0159 179.9827 0.0028 -179.9935 -179.995 0.0087 180.0081 0.0073 0.0045 -179.9963 -0.0108 179.99 -180.0028 -0.002 0.1923 119.4098 -118.9811 -179.8394 -60.6218 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.00119999999987 AuxInfo=1/0/N:11,12,9,14,7,10,8,13,1,6,5,2,3,4/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21BrO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;;s5;s7s8;s6s8;s7;s10s11;s2s7;s1s13;s9;s11;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.027843 0.000000 7.730116 4.777680 0.000000 8.914957 6.226202 2.157906 0.000000 7.791422 5.026315 1.217111 1.232808 0.000000 8.420275 6.382014 4.164616 2.611432 2.951506 0.000000 4.283329 2.355355 4.092457 4.746476 3.748288 4.208684 0.000000 6.669555 4.178457 2.299067 2.304692 1.453373 2.452442 2.446210 0.000000 5.352541 2.765902 2.700950 3.564629 2.454474 3.721699 1.391512 1.412563 0.000000 7.074032 5.036968 3.613158 2.806496 2.531205 1.365356 2.843826 1.431052 2.456158 0.000000 4.880289 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0.06247 0.09550 0.77985 -0.26200 0.15398 0.01624 -0.50117 0.39629 0.00457 0.03248 -0.07028 0.02676 0.00795 -0.00279 -0.00433 0.00283 0.00257 0.00957 -0.01238 0.00025 0.00089 -0.01342 -0.00247 0.00050 0.00390 0.00055 0.00020 0.00006 0.00016 0.00042 -0.00055 0.00021 -0.00044 0.00002 0.00077 0.00041 0.00000 -0.00004 -0.00137 0.00562 -0.00455 0.00767 -0.00714 0.00465 -0.00339 -0.00846 -0.00721 -0.02500 0.04367 0.01017 0.05347 0.06319 -0.00005 0.05410 -0.02646 -0.07612 -0.00468 0.00025 -0.07893 0.01765 -0.04674 -0.00163 -0.02052 0.01606 -0.00028 -0.06693 -0.00001 0.00005 0.00001 -0.05764 0.04746 0.00039 -0.01504 -0.00743 -0.00028 -0.00005 0.00021 0.00005 -0.01878 -0.00106 0.16802 1.49955 -0.00186 -0.00060 -0.63582 -0.00051 -0.74882 0.53059 -0.29967 0.45206 -0.57592 -0.29522 -0.01747 0.19993 0.06039 -0.24397 -1.08103 -0.15420 -0.00539 -0.22140 0.08067 0.00028 -0.38573 0.21590 0.00381 -0.04085 -0.00664 0.54681 -0.18417 0.17874 0.03267 0.47501 -0.01816 -0.23337 -0.01360 -0.29964 -0.25259 0.01359 -0.25817 -0.02451 -0.00192 -0.21991 0.43492 -0.00948 0.73101 -0.00329 0.20116 -0.22104 -0.06825 0.00272 -0.22239 0.15661 -0.29847 0.45365 0.22442 0.00274 0.07317 0.20957 -0.00126 0.37871 0.04569 1.24177 2.02852 -0.86722 0.28998 0.28441 -1.16646 -0.23959 -0.12325 0.07134 0.96619 -0.51839 -0.55348 0.02956 0.47074 -0.22726 0.36126 0.51249 0.04406 0.10981 0.22060 0.57014 -0.37374 0.65863 0.03496 -0.20329 -0.16055 -0.00332 -0.02372 -0.02889 0.01009 -0.01175 -0.00420 -0.00057 0.02551 -0.00667 -0.01839 -0.04103 0.00306 0.02136 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 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21311 0.77522 0.99501 1.28723 1.37236 0.22965 0.45651 0.55102 0.02250 0.02282 0.02280 1.13247 0.85917 0.97658 0.84709 1.34846 1.09633 0.95512 0.41819 0.18326 0.33290 1.13260 0.85892 0.98271 0.90844 1.35124 0.94809 1.05181 0.40765 0.17814 0.34925 1.13255 0.85900 0.97362 0.91671 0.97275 1.31846 1.07262 0.20291 0.40749 0.38417 1.15947 0.83054 0.89908 0.55601 0.99879 0.99848 0.99328 0.13057 0.09484 0.29372 1.15906 0.83131 0.82041 0.75746 0.98450 1.00447 1.16631 0.19852 0.21992 0.51535 1.17427 0.81389 0.74962 0.44520 0.90681 0.91335 0.82299 -0.07965 -0.34526 0.24432 1.17422 0.81393 0.75326 0.36762 0.86536 0.85538 0.90241 -0.05257 -0.11690 0.24428 1.17438 0.81390 0.75389 0.61749 0.91336 0.99076 0.70752 0.16015 0.19395 0.18278 1.17443 0.81397 0.77259 0.31732 0.87413 0.92749 0.76070 -0.02873 -0.14900 0.16798 1.17438 0.81394 0.75607 0.56098 0.94972 0.93530 0.73415 0.10488 0.07173 0.23009 1.17428 0.81409 0.74604 0.54067 0.91092 0.92883 0.81155 0.08299 0.13624 0.25581 1.17451 0.81377 0.79256 0.26225 0.93193 0.88441 0.69752 0.01126 0.06763 0.15133 1.17432 0.81407 0.71638 0.90186 0.77645 0.91315 0.96093 0.11161 0.20624 0.27503 0.49532 0.18158 0.51802 0.23657 0.51595 0.24632 0.50404 0.20363 0.50405 0.20385 0.46909 0.15579 0.49937 0.18597 2.1227 8.1445 -0.0038 8.4166 -102.9170 -87.2031 -90.1592 4.8523 -0.0811 -0.0531 -9.4906 6.2233 3.2673 4.8523 -0.0811 -0.0531 210.9284 54.4375 0.9822 65.3164 71.2213 0.2994 50.8841 -6.7090 0.2030 0.3375 -5133.0802 -876.6736 -103.1411 110.9814 -6.4911 37.2727 0.6066 -5.0755 0.9080 -944.0923 -828.4353 -178.7532 0.2157 -2.1592 -30.0057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.00119999999987 AuxInfo=1/0/N:11,12,9,14,7,10,8,13,1,6,5,2,3,4/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21BrO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;;s5;s7s8;s6s8;s7;s10s11;s2s7;s1s13;s9;s11;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.108030 0.000000 7.848654 4.821289 0.000000 9.097802 6.357613 2.274854 0.000000 7.895688 5.075190 1.286960 1.311614 0.000000 8.548139 6.476432 4.251071 2.625985 2.966776 0.000000 4.364055 2.408706 4.150001 4.842414 3.767474 4.258823 0.000000 6.763772 4.232031 2.376693 2.390391 1.466624 2.477001 2.456022 0.000000 5.456390 2.822869 2.740565 3.644360 2.454182 3.753866 1.409689 1.409171 0.000000 7.197710 5.130463 3.698224 2.852960 2.541929 1.368762 2.890347 1.445651 2.488098 0.000000 4.967176 3.721356 5.003123 5.073844 4.280439 3.711174 1.431818 2.815039 2.436965 2.471216 0.000000 6.360665 4.870729 4.826494 4.282215 3.817033 2.431655 2.462105 2.450170 2.818833 1.435768 1.393836 0.000000 2.965795 1.258813 5.014237 6.132300 4.942650 5.757462 1.499433 3.805777 2.493968 4.388744 2.587178 3.857552 0.000000 1.997356 2.456927 6.502610 7.415683 6.305749 6.610533 2.574782 5.030800 3.864404 5.281270 2.976942 4.370614 1.537696 0.000000 5.472635 2.480751 2.376173 3.946103 2.639609 4.639958 2.167367 2.167591 1.094321 3.473570 3.432497 3.913149 2.675796 4.198588 0.000000 4.578123 4.088822 6.075116 6.145467 5.375485 4.572748 2.200018 3.909916 3.437073 3.448451 1.095052 2.142135 2.839708 2.620110 4.349443 0.000000 6.991483 5.842059 5.807866 4.960613 4.710896 2.652023 3.454179 3.443888 3.914735 2.179756 2.162068 1.095903 4.746368 4.999783 5.009051 2.462012 0.000000 2.534785 3.173432 6.857976 7.583498 6.549345 6.562030 2.865178 5.219097 4.191381 5.290827 2.937279 4.261027 2.188960 1.103097 4.653275 2.401044 4.760256 0.000000 2.534558 3.170904 6.860317 7.586642 6.552237 6.565959 2.867468 5.222153 4.193607 5.294520 2.940782 4.264864 2.188649 1.103163 4.654617 2.404455 4.764212 1.799429 0.000000 9.193070 6.869159 3.845600 1.846109 2.589809 1.027611 4.835615 2.655609 4.054746 2.057722 4.524923 3.349848 6.305997 7.312767 4.766844 5.464659 3.673654 7.323576 7.327396 0.000000 8.975907 7.169634 5.268478 3.572555 3.984700 1.018009 4.840921 3.394336 4.565208 2.078430 4.019566 2.631491 6.328105 6.993927 5.523270 4.699648 2.411265 6.854208 6.858335 1.788905 0.000000 1.4086049 0.1818560 0.1612301 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 24390 LenC2= 4412 LenP2D= 15274. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.14D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -656.377279038020 -656.374846371082 0.002432666939 -654.205428171116 2.169418199966 -656.481739761296 -2.276311590180 -656.632909647673 -0.151169886376 -656.498563591046 0.134346056627 -656.683012579547 -0.184448988501 -656.721417639828 -0.038405060282 -656.724161529048 -0.002743889220 -656.724737892349 -0.000576363301 -656.724755715409 -0.000017823060 -656.724758251990 -0.000002536580 -656.724758414330 -0.000000162340 -656.724758532000 -0.000000117670 -656.724758703779 -0.000000171779 -656.724758947759 -0.000000243981 -656.724758990250 -0.000000042490 -656.724758991659 -0.000000001409 -656.724758991691 -0.000000000032 -656.724758991699 -0.000000000008 -656.724758992 20 6.458757189522e+02 -3.175051767552e+03 1.049954094297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.35131196e-01 3.20430846e+00 -1.50672817e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.017100813 -0.007080251 0.000003967 -0.011168515 -0.076826215 -0.000331874 -0.024759574 -0.094769030 0.000191323 0.090109393 0.032430383 0.000247853 -0.049340193 0.047444349 -0.000325723 0.013923113 -0.001277557 0.000053759 -0.005347793 0.002977363 -0.000058008 -0.024746221 0.008528887 -0.000131842 0.014178559 -0.016449548 0.000089251 0.008464747 0.004826664 0.000021296 -0.013778506 0.001918461 -0.000002123 0.011595408 0.000178689 0.000034600 0.011749856 0.060909113 0.000269402 0.002881696 0.018050218 0.000057988 0.000289520 0.007455253 -0.000017252 0.000202004 0.001579289 0.000003695 0.002262321 0.004310126 -0.000008926 0.000570665 -0.000975720 -0.001669064 0.000553775 -0.000973810 0.001632120 -0.007111748 -0.004072804 -0.000016127 -0.003427695 0.011816139 -0.000044313 0.094769030 0.023945775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.744286147120 -656.744314868868 -0.000028721748 -656.744314171333 0.000000697535 -656.744314944737 -0.000000773404 -656.744315057281 -0.000000112544 -656.744315133244 -0.000000075962 -656.744315133413 -0.000000000169 -656.744315133481 -0.000000000068 -656.744315133494 -0.000000000013 -656.744315133 9 6.449704908271e+02 -3.148952392100e+03 1.037521977020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080752. IVT= 92527 IEndB= 92527 NGot= 939524096 MDV= 866341475 LenX= 866341475 LenY= 866317009 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= 12090 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 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 -18.809792 -18.808867 -18.773548 -14.221803 -14.055278 -10.015230 -10.014509 -9.992052 -9.971492 -9.958609 -9.951135 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-0.03623 0.00000 0.02067 0.00009 0.09588 0.00217 0.02314 -0.08530 -0.00156 0.02005 0.05126 0.00008 -0.11385 -0.13898 0.05604 0.05983 0.00065 -0.13217 -0.00009 0.00124 -0.00005 0.06525 -0.00013 -0.06441 0.05811 -0.06126 -0.00028 -0.09006 -0.05695 0.02875 0.05487 -0.08792 -0.13667 -0.00006 -0.18830 -0.00011 0.05912 -0.00057 -0.35796 -0.29434 0.04404 -0.16066 0.00744 0.51974 0.30219 -0.23523 -0.02257 0.60214 -0.16655 0.08741 0.00052 -0.02501 0.10187 -0.00850 0.79448 -0.23187 0.23802 0.00300 -0.47741 0.39933 0.00207 0.04107 0.07864 0.02460 0.00840 -0.00280 -0.00487 0.00188 -0.00447 0.01057 -0.01243 0.00131 0.00068 -0.01406 -0.00210 0.00082 0.00373 0.00060 0.00021 0.00002 0.00020 0.00031 -0.00059 0.00019 -0.00051 0.00007 0.00078 0.00033 0.00015 -0.00009 -0.00159 -0.00494 0.00504 0.00857 -0.00831 0.00559 -0.00219 -0.00860 -0.00582 0.02453 0.04305 0.01333 0.05426 0.07622 -0.04256 -0.02917 0.00001 -0.07816 -0.00500 -0.00009 -0.04648 0.04269 -0.04454 -0.00022 -0.02736 0.02675 -0.00038 0.05745 -0.00001 0.00006 -0.00001 0.05889 0.04370 0.00010 -0.01640 0.00008 -0.00714 -0.00002 0.00002 0.00002 -0.01336 -0.00034 0.82123 1.23994 -0.59796 -0.00679 -0.16642 -0.50936 -0.00053 -0.72572 -0.34259 -0.25782 0.64221 -0.33676 -0.07587 -0.32570 0.00009 -0.01300 -1.04410 -0.06938 0.13747 -0.00209 -0.28043 -0.35502 0.00081 0.08749 0.00091 0.21662 0.00102 0.39508 -0.34037 -0.21523 0.34524 -0.01263 0.16739 0.16193 -0.00048 -0.35088 -0.08326 0.17320 0.07070 0.00065 -0.31253 -0.00234 0.22249 -0.00112 0.63519 -0.00025 -0.27086 0.26538 0.15784 0.00047 0.19269 -0.14980 0.00443 0.62092 -0.13110 0.11183 -0.00022 0.36215 0.00078 0.38769 -0.00123 1.95272 1.65241 -0.44547 1.00987 -0.08611 -0.78857 -0.02964 -0.27076 -0.05085 -0.75155 0.13324 -0.56913 -0.00085 -0.48083 -0.18045 0.35640 0.57685 0.01934 0.14180 0.30338 0.49458 -0.38947 -0.68210 0.06527 0.18977 -0.15615 -0.00232 -0.02520 -0.03390 0.00503 0.01272 -0.00231 -0.00457 0.02409 -0.01073 -0.01293 -0.04133 0.00447 0.02058 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 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21462 0.77286 0.98103 1.28993 1.37157 0.23562 0.47010 0.55829 0.02203 0.02325 0.02372 1.13257 0.85909 0.98067 0.86945 1.34556 1.06201 0.95000 0.43145 0.20343 0.34440 1.13276 0.85881 0.99256 0.93248 1.34323 0.89633 1.04625 0.42697 0.19350 0.36592 1.13272 0.85890 0.98281 0.94071 0.92156 1.30198 1.07409 0.22216 0.42191 0.40562 1.15966 0.83048 0.89224 0.65002 0.96830 0.97008 0.97082 0.12836 0.08936 0.31271 1.15909 0.83128 0.82188 0.76575 0.98438 1.00345 1.15598 0.19650 0.22160 0.50657 1.17432 0.81393 0.74849 0.46549 0.89764 0.90606 0.81703 -0.08659 -0.33006 0.24703 1.17428 0.81394 0.75463 0.37632 0.85922 0.84697 0.89593 -0.07405 -0.13181 0.24200 1.17438 0.81390 0.75620 0.61304 0.90774 0.99381 0.70633 0.14778 0.19142 0.18137 1.17444 0.81399 0.77223 0.32505 0.87622 0.92067 0.75812 -0.03059 -0.13821 0.17108 1.17442 0.81396 0.75619 0.57497 0.94251 0.92971 0.72900 0.10690 0.07245 0.23210 1.17431 0.81411 0.74594 0.54719 0.90417 0.92516 0.80791 0.07360 0.13290 0.25879 1.17461 0.81382 0.79057 0.31716 0.91666 0.86719 0.68329 0.01075 0.05874 0.16704 1.17438 0.81408 0.71791 0.89705 0.75675 0.90087 0.96281 0.12331 0.21133 0.25635 0.49885 0.17077 0.51647 0.23976 0.51296 0.25319 0.50500 0.20399 0.50494 0.20393 0.46509 0.16256 0.49228 0.18807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O N N C C C C C C C C H H H H H H H 0.036973 -0.178637 -0.188823 -0.262455 0.027968 -0.646469 0.346657 0.242565 -0.485972 0.357007 -0.332202 -0.384071 0.200171 -0.814854 0.330379 0.243771 0.233852 0.291009 0.291133 0.372353 0.319645 0.00000 7.62569373e-01 3.37892918e+00 -4.84108259e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9383 8.5884 -0.0123 8.8044 -105.0734 -87.3720 -90.7172 5.1124 -0.0440 -0.0274 -10.6858 7.0155 3.6703 5.1124 -0.0440 -0.0274 208.1441 58.3467 0.9992 66.7567 75.8644 0.3209 51.3772 -6.0383 0.2278 0.2197 -5325.1223 -895.1745 -104.0676 110.8409 -6.6821 37.1024 0.6190 -5.4039 0.7288 -978.4369 -857.7825 -183.5007 0.2888 -2.1287 -31.0355 0 -656.7443151 8.34E-9 5.959E-5 -7.9446513,5.2158545,2.7287968,3.8009595,-0.0327127,-0.0203762 C01 [X(C8H7Br1N2O3)] 0.7625694 3.3789292 -0.0048411 @ -0.000023931 -0.000022132 0.000004041 0.000005189 0.000085420 0.000025498 -0.000010618 0.000144428 0.000010709 0.000095372 0.000050827 0.000018417 -0.000013873 -0.000309145 -0.000039551 -0.000001712 0.000019544 0.000004169 0.000088300 0.000032376 -0.000002605 -0.000063460 0.000125687 0.000005489 -0.000036186 0.000041529 -0.000000489 -0.000032012 -0.000053601 0.000003386 -0.000013477 0.000036468 0.000008016 -0.000018651 -0.000019361 -0.000000801 -0.000048566 -0.000180108 -0.000033638 -0.000027765 0.000073917 -0.000019718 0.000006707 -0.000019372 0.000003561 0.000014511 -0.000010476 -0.000000990 0.000023519 -0.000000902 0.000002119 0.000013130 -0.000008177 0.000001514 0.000025736 -0.000002997 0.000018627 0.000005860 0.000021969 -0.000008063 0.000011928 -0.000005895 0.000000309 252.00119999999987 AuxInfo=1/0/N:11,12,9,14,7,10,8,13,1,6,5,2,3,4/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21BrO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;;s5;s7s8;s6s8;s7;s10s11;s2s7;s1s13;s9;s11;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000194634 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.00119999999987 0 1 AuxInfo=1/0/N:11,12,9,14,7,10,8,13,1,6,5,2,3,4/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21BrO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;;s5;s7s8;s6s8;s7;s10s11;s2s7;s1s13;s9;s11;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6560.inp" -scrdir="/scratch/" chk=000194634-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000074 0.008766 0.001741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.783433e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.7156067019 155 359 155 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.00119999999987 AuxInfo=1/0/N:11,12,9,14,7,10,8,13,1,6,5,2,3,4/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21BrO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;;s5;s7s8;s6s8;s7;s10s11;s2s7;s1s13;s9;s11;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.108030 0.000000 7.848654 4.821290 0.000000 9.097803 6.357614 2.274853 0.000000 7.895688 5.075190 1.286960 1.311614 0.000000 8.548138 6.476431 4.251071 2.625985 2.966776 0.000000 4.364055 2.408706 4.150001 4.842414 3.767474 4.258822 0.000000 6.763772 4.232032 2.376693 2.390391 1.466625 2.477000 2.456022 0.000000 5.456389 2.822869 2.740566 3.644361 2.454183 3.753866 1.409688 1.409172 0.000000 7.197709 5.130463 3.698224 2.852960 2.541929 1.368761 2.890347 1.445651 2.488098 0.000000 4.967176 3.721356 5.003124 5.073845 4.280440 3.711174 1.431818 2.815039 2.436965 2.471216 0.000000 6.360665 4.870729 4.826494 4.282215 3.817034 2.431654 2.462105 2.450170 2.818834 1.435768 1.393836 0.000000 2.965794 1.258812 5.014237 6.132301 4.942650 5.757462 1.499434 3.805778 2.493969 4.388744 2.587179 3.857553 0.000000 1.997356 2.456926 6.502609 7.415683 6.305749 6.610532 2.574781 5.030800 3.864403 5.281269 2.976942 4.370614 1.537695 0.000000 5.472635 2.480751 2.376173 3.946104 2.639609 4.639958 2.167367 2.167591 1.094321 3.473570 3.432498 3.913149 2.675797 4.198587 0.000000 4.578123 4.088822 6.075115 6.145467 5.375485 4.572748 2.200018 3.909916 3.437072 3.448451 1.095051 2.142135 2.839708 2.620110 4.349442 0.000000 6.991483 5.842058 5.807865 4.960613 4.710895 2.652023 3.454179 3.443887 3.914735 2.179756 2.162068 1.095902 4.746368 4.999783 5.009051 2.462012 0.000000 2.534785 3.173432 6.857977 7.583499 6.549345 6.562030 2.865178 5.219097 4.191381 5.290827 2.937278 4.261027 2.188960 1.103097 4.653275 2.401044 4.760256 0.000000 2.534558 3.170904 6.860317 7.586642 6.552237 6.565959 2.867468 5.222152 4.193607 5.294519 2.940781 4.264863 2.188649 1.103164 4.654617 2.404455 4.764212 1.799430 0.000000 9.193069 6.869159 3.845600 1.846110 2.589809 1.027611 4.835615 2.655608 4.054746 2.057721 4.524923 3.349848 6.305997 7.312766 4.766844 5.464658 3.673653 7.323575 7.327395 0.000000 8.975907 7.169634 5.268477 3.572556 3.984700 1.018010 4.840921 3.394336 4.565208 2.078431 4.019566 2.631490 6.328105 6.993926 5.523270 4.699647 2.411264 6.854208 6.858335 1.788905 0.000000 C8H7BrN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.00119999999987 AuxInfo=1/0/N:11,12,9,14,7,10,8,13,1,6,5,2,3,4/E:(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21BrO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;;;s5;s7s8;s6s8;s7;s10s11;s2s7;s1s13;s9;s11;s12;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4086050 0.1818560 0.1612301 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= 24390 LenC2= 4412 LenP2D= 15274. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.14D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -656.375379758334 -656.379996658507 -0.004616900173 -654.205896208333 2.174100450174 -656.458154584580 -2.252258376248 -656.596406814717 -0.138252230136 -656.569973131775 0.026433682942 -656.645361589984 -0.075388458210 -656.732635946514 -0.087274356530 -656.741990292064 -0.009354345550 -656.743987045540 -0.001996753476 -656.744211996262 -0.000224950722 -656.744255528969 -0.000043532707 -656.744266074370 -0.000010545400 -656.744287706572 -0.000021632203 -656.744309813036 -0.000022106464 -656.744310985314 -0.000001172278 -656.744311078003 -0.000000092689 -656.744311080994 -0.000000002991 -656.744311081347 -0.000000000353 -656.744311081385 -0.000000000037 -656.744311081396 -0.000000000012 -656.744311081 21 6.449704743898e+02 -3.148952297357e+03 1.037521905184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081004. IVT= 92779 IEndB= 92779 NGot= 939524096 MDV= 866341223 LenX= 866341223 LenY= 866316757 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523727 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74994762. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 7.95D-15 1.52D-09 XBig12= 6.91D+02 1.88D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.95D-15 1.52D-09 XBig12= 4.55D+02 5.20D+00. 63 vectors produced by pass 2 Test12= 7.95D-15 1.52D-09 XBig12= 1.77D+00 2.82D-01. 63 vectors produced by pass 3 Test12= 7.95D-15 1.52D-09 XBig12= 1.45D-03 4.16D-03. 55 vectors produced by pass 4 Test12= 7.95D-15 1.52D-09 XBig12= 3.55D-07 9.15D-05. 13 vectors produced by pass 5 Test12= 7.95D-15 1.52D-09 XBig12= 3.97D-11 1.26D-06. 2 vectors produced by pass 6 Test12= 7.95D-15 1.52D-09 XBig12= 8.63D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 323 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.355 -13.515 144.239 0.040 0.001 50.656 458.270 -76.019 381.324 0.161 -0.040 74.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT923.300S 2017-10-20T20:52:13.000+02:00 -18.80979 -18.80887 -18.77355 -14.22180 -14.05528 -10.01523 -10.01451 -9.99206 -9.97149 -9.95861 -9.95114 -9.95108 -9.95030 -1.11705 -0.97164 -0.96121 -0.89700 -0.82081 -0.77026 -0.76018 -0.72200 -0.67620 -0.65378 -0.60361 -0.58938 -0.53288 -0.52169 -0.50527 -0.48174 -0.47875 -0.47034 -0.45288 -0.44121 -0.42720 -0.42456 -0.39399 -0.39068 -0.38290 -0.36060 -0.35408 -0.34660 -0.31294 -0.27998 -0.27497 -0.26945 -0.25062 -0.24783 -0.24661 -0.22782 -0.22545 -0.14675 -0.11228 -0.06810 -0.06170 -0.02373 0.03161 0.03438 0.04610 0.04643 0.05406 0.07385 0.07665 0.10202 0.10654 0.12558 0.12765 0.13952 0.15091 0.15658 0.16125 0.18507 0.20099 0.20903 0.21521 0.23443 0.23592 0.26374 0.27230 0.27686 0.28631 0.29023 0.30882 0.31029 0.32077 0.32561 0.34328 0.35908 0.35924 0.36624 0.37631 0.38470 0.39503 0.40163 0.40729 0.41668 0.44243 0.46002 0.46448 0.46800 0.48003 0.49316 0.49946 0.52063 0.53567 0.56461 0.57149 0.58327 0.60529 0.61344 0.64216 0.65711 0.66212 0.69276 0.72034 0.73573 0.76291 0.77382 0.78475 0.83654 0.84361 0.87697 0.90574 0.91933 0.93908 0.95143 0.99106 1.02869 1.04533 1.05294 1.08532 1.10597 1.12465 1.16338 1.26602 1.30232 1.36567 1.38607 1.42416 1.55472 1.66342 1.73103 6.84241 22.23555 22.48139 22.52776 22.55155 22.58284 22.64059 22.68138 22.73804 31.33414 31.45308 41.44331 41.52891 41.54366 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O N N C C C C C C C C H H H H H H H 0.036960 -0.178643 -0.188815 -0.262444 0.027950 -0.646482 0.346626 0.242567 -0.485997 0.357067 -0.332177 -0.384096 0.200174 -0.814814 0.330392 0.243767 0.233856 0.290994 0.291118 0.372354 0.319642 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 O O O N N C C C C C C C C 0.036960 -0.178643 -0.188815 -0.262444 0.027950 0.045514 0.346626 0.242567 -0.155605 0.357067 -0.088410 -0.150240 0.200174 -0.232702 0.00000 -8.68686218e-01 3.35323665e+00 -3.62089020e-04 2.27354689e+02 -1.35154884e+01 1.44238503e+02 4.00500073e-02 1.35728203e-03 5.06564386e+01 0.0005 0.0007 0.0008 4.3212 6.4598 12.8976 28.7548 58.3725 75.6300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6068 58.3693 75.6274 84.1879 117.4837 158.9540 169.5911 208.7569 283.7750 315.0293 359.8589 393.3776 425.2071 450.8168 490.6641 528.4420 533.3362 576.7648 578.3631 658.0852 687.1214 695.9467 724.9125 741.2482 764.4863 779.1470 819.0307 872.8507 885.5436 964.7672 984.1960 1016.6679 1036.9776 1066.4498 1132.0664 1171.7626 1180.0924 1204.1333 1254.6349 1281.4083 1338.9799 1356.9896 1399.1118 1409.1734 1450.6699 1519.3204 1546.3809 1582.3505 1602.8901 1642.9712 3028.8668 3104.3473 3134.6595 3159.8889 3172.0087 3398.0119 3635.2671 11.9344 5.3393 4.1425 10.4273 5.2257 5.3531 15.6028 10.5936 5.0829 8.7129 5.2234 6.0957 3.2944 8.6219 2.9548 1.1852 4.7181 7.0499 2.7258 7.4877 5.6823 6.7935 2.9041 8.0773 1.3496 6.2090 1.4674 6.1732 1.8763 1.4199 1.3855 3.3477 1.7916 2.3915 1.1167 4.0071 1.5760 1.7612 1.6745 1.7760 7.1398 2.6019 4.2410 1.1058 5.1582 3.0764 5.4150 1.5823 5.8007 6.8531 1.0566 1.1066 1.0876 1.0963 1.0915 1.0549 1.0955 0.0058 0.0107 0.0140 0.0435 0.0425 0.0797 0.2644 0.2720 0.2412 0.5095 0.3985 0.5558 0.3509 1.0324 0.4191 0.1950 0.7907 1.3818 0.5372 1.9106 1.5807 1.9386 0.8991 2.6148 0.4647 2.2208 0.5800 2.7710 0.8669 0.7787 0.7907 2.0387 1.1351 1.6025 0.8432 3.2416 1.2931 1.5045 1.5530 1.7182 7.5420 2.8229 4.8913 1.2937 6.3957 4.1840 7.6293 2.3343 8.7809 10.8993 5.7113 6.2830 6.2965 6.4492 6.4707 7.1764 8.5294 0.0146 2.7747 1.7547 0.3199 1.3400 0.6743 0.2407 0.8245 0.7746 7.5965 4.2661 1.6581 9.3134 0.1832 10.5402 104.9389 11.4229 39.6341 32.1196 33.4563 0.4220 10.8939 15.6143 4.0936 156.6588 3.6613 36.3525 3.2816 6.2171 0.0120 11.7883 28.1164 13.0976 57.2033 3.4011 364.5463 130.4236 146.7726 61.5096 18.5711 105.6494 52.3005 8.2101 19.5844 4.5087 14.8814 99.6291 21.0925 342.2151 261.3208 25.2857 1.3860 8.5414 10.7799 14.4002 129.4765 73.0064 35 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 -0.53 0.00 0.00 0.09 0.00 0.00 0.25 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