Gaussian 09 GINC-KIMIK2080 CBGUSER 000266532 EM64L-G09RevD.01 3-Mar-2018 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 339.92719999999986 0 1 AuxInfo=1/0/N:12,15,13,16,14,8,11,9,10,7,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,15.1/rA:24BrBrOO1NN2CC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s7;s1s7;s4s5;s2s9s10;s5;s8;s6s8;s13;s6s15;s12;s12;s12;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13205.inp" -scrdir="/scratch/" chk=000266532.chk nprocshared=4 mem=3GB #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 000266532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 14 15 15 16 9 11 7 21 10 7 10 12 14 16 8 9 13 14 11 11 17 18 19 15 20 22 16 23 24 1.8551 1.8532 1.4138 0.9872 1.2021 1.4961 1.4126 1.4722 1.3555 1.3593 1.5056 1.5528 1.4016 1.4111 1.3396 1.5245 1.1064 1.1044 1.1038 1.3962 1.0917 1.1013 1.4051 1.088 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 7 7 10 14 3 3 3 5 5 8 7 7 13 1 1 7 4 4 5 2 2 9 5 5 5 17 17 18 8 8 15 6 6 8 13 13 16 6 6 15 3 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 10 12 12 16 5 8 9 8 9 9 13 14 14 7 11 11 5 11 11 9 10 10 17 18 19 18 19 19 15 20 20 8 22 22 16 23 23 15 24 24 112.0303 113.1785 122.0537 124.435 118.3237 109.5284 107.128 111.0146 114.9113 100.7994 113.4155 120.8514 120.3248 118.8144 118.8156 130.229 110.9494 126.2228 129.2865 104.4842 130.0667 119.4488 110.4827 109.7731 110.0429 111.1957 108.6945 108.47 108.6076 119.0995 120.5342 120.3662 122.3056 116.8212 120.8732 118.7891 120.7069 120.5037 122.6668 115.9412 121.392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 21 21 21 10 10 10 12 12 12 7 7 12 12 7 7 7 10 10 10 16 16 14 14 3 3 5 5 9 9 3 3 5 5 8 8 7 7 14 14 7 7 13 13 1 1 7 7 4 4 5 5 8 8 20 20 13 13 23 23 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 14 14 16 16 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 5 8 9 3 8 9 3 8 9 4 11 4 11 17 18 19 17 18 19 8 22 15 24 13 14 13 14 13 14 1 11 1 11 1 11 15 20 15 20 6 22 6 22 2 10 2 10 2 9 2 9 16 23 16 23 6 24 6 24 -54.6035 -179.8409 55.8363 120.3964 -118.9892 3.331 -65.9541 54.6603 176.9805 177.7992 -3.0633 4.3258 -176.5366 170.5968 51.012 -69.3706 -16.4849 -136.0698 103.5476 0.2489 -179.7918 -0.0262 179.8992 170.9042 -10.2252 48.9802 -132.1491 -66.2499 112.6208 60.9074 -118.2913 176.8726 -2.3262 -59.7675 121.0338 179.1731 -0.7405 0.2857 -179.6279 -179.2755 0.7668 -0.3821 179.6603 1.0755 -178.427 -179.844 0.6535 0.9684 -179.4688 -178.1326 1.4301 -0.078 -179.8933 179.8358 0.0205 -0.0572 -179.9786 179.7586 -0.1629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 144 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 24 24 24 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= 6105 NPrTT= 30711 LenC2= 5809 LenP2D= 20080. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 1.07D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00458 0.00685 0.00785 0.01044 0.01157 0.01354 0.01467 0.01947 0.01999 0.02066 0.02087 0.02093 0.02108 0.02208 0.02678 0.03965 0.06752 0.07172 0.07286 0.07635 0.10758 0.12906 0.15710 0.15795 0.15993 0.16001 0.16011 0.16035 0.16064 0.16816 0.20600 0.21462 0.22018 0.22301 0.23086 0.23983 0.24436 0.24825 0.25017 0.25059 0.25453 0.26006 0.26970 0.29848 0.31695 0.33004 0.33187 0.33204 0.33277 0.34009 0.34090 0.34691 0.35172 0.35799 0.38305 0.41255 0.42282 0.43785 0.45785 0.45918 0.50296 0.51837 0.52875 0.59070 0.82359 RFO step: Lambda=-1.07593730D-07. 1 2 3 0.00192460 0.00000291 0.00000000 0.00000269 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.61248 3.60022 2.75967 1.87569 2.37250 2.80561 2.64247 2.76785 2.58355 2.57992 2.89334 2.92583 2.67498 2.67625 2.56595 2.87080 2.08249 2.08572 2.08905 2.66429 2.07164 2.06474 2.67396 2.06758 2.07095 1.90004 1.97853 2.13815 2.16646 2.05182 1.94670 1.86404 1.95488 1.96297 1.76581 1.97136 2.09416 2.12172 2.06694 2.10109 2.25139 1.93062 2.21348 2.23060 1.83910 2.25775 2.11470 1.91071 1.88014 1.92312 1.94517 1.91324 1.90248 1.89942 2.07689 2.10224 2.10405 2.14977 2.03610 2.09729 2.07030 2.11317 2.09972 2.15063 2.02150 2.11106 -1.11459 3.01737 0.85054 2.07884 -2.11050 -0.00241 -1.05220 1.04165 -3.13344 -3.13692 0.00460 -0.00608 3.13544 2.95348 0.86703 -1.24351 -0.17641 -2.26286 1.90979 0.00595 3.14018 -0.00329 3.13673 2.91173 -0.25922 0.77065 -2.40030 -1.21480 1.89745 1.05226 -2.07644 3.12764 -0.00107 -1.05339 2.10110 3.11637 -0.02550 0.00321 -3.13866 -3.11869 0.03051 -0.00600 -3.13999 0.00991 -3.12345 3.13719 0.00384 0.00217 3.13632 -3.13934 -0.00519 -0.00078 -3.14132 3.14109 0.00054 0.00081 -3.13913 3.14136 0.00142 -0.00009 -0.00009 -0.00006 0.00000 0.00011 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00003 0.00003 -0.00008 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 -0.00003 -0.00003 -0.00037 0.00004 0.00033 -0.00006 -0.00010 0.00010 -0.00002 0.00007 0.00024 0.00011 -0.00005 0.00002 -0.00005 -0.00014 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00000 -0.00001 0.00001 -0.00008 0.00020 -0.00011 -0.00009 0.00002 0.00007 0.00024 0.00009 0.00001 -0.00042 0.00014 -0.00019 0.00004 0.00002 -0.00001 -0.00001 -0.00010 -0.00006 0.00015 0.00005 0.00001 -0.00006 -0.00008 0.00024 -0.00007 -0.00001 0.00004 -0.00012 -0.00007 0.00010 -0.00003 0.00003 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00120 0.00103 0.00136 0.00064 0.00080 0.00035 -0.00001 0.00015 -0.00030 -0.00038 -0.00023 0.00029 0.00044 0.00255 0.00248 0.00251 0.00184 0.00176 0.00180 0.00004 -0.00015 0.00005 -0.00019 -0.00102 -0.00133 -0.00116 -0.00146 -0.00095 -0.00125 -0.00036 -0.00049 -0.00022 -0.00035 -0.00031 -0.00044 -0.00012 -0.00012 0.00017 0.00018 0.00014 0.00034 -0.00015 0.00004 0.00032 0.00009 0.00047 0.00024 -0.00007 0.00014 -0.00022 -0.00002 -0.00009 -0.00005 -0.00009 -0.00006 -0.00003 0.00023 -0.00006 0.00019 -0.00025 -0.00023 -0.00007 -0.00002 -0.00007 0.00001 0.00001 -0.00010 -0.00001 0.00000 -0.00010 -0.00002 -0.00006 -0.00004 0.00005 -0.00017 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00019 0.00003 0.00004 -0.00007 0.00005 0.00009 -0.00010 0.00005 0.00008 -0.00006 -0.00004 0.00005 -0.00009 0.00004 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00015 0.00005 -0.00014 0.00007 0.00013 0.00005 -0.00001 -0.00001 0.00001 -0.00005 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00042 0.00034 0.00043 0.00019 0.00019 0.00014 0.00024 0.00023 0.00018 -0.00013 -0.00017 -0.00017 -0.00021 0.00174 0.00173 0.00172 0.00179 0.00177 0.00177 -0.00015 0.00008 -0.00012 0.00042 -0.00071 -0.00062 -0.00080 -0.00072 -0.00075 -0.00066 -0.00058 -0.00013 -0.00049 -0.00005 -0.00045 -0.00001 -0.00017 -0.00011 -0.00025 -0.00019 0.00025 0.00001 0.00033 0.00010 0.00007 0.00044 -0.00042 -0.00005 0.00042 0.00009 0.00046 0.00013 0.00001 -0.00006 -0.00005 -0.00012 0.00019 -0.00038 0.00026 -0.00031 -0.00028 -0.00026 -0.00044 0.00002 0.00026 -0.00005 -0.00008 0.00000 -0.00002 0.00006 0.00014 0.00008 -0.00011 -0.00002 0.00001 -0.00031 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00009 -0.00002 0.00001 0.00020 -0.00005 0.00024 -0.00018 -0.00004 0.00011 -0.00003 0.00028 0.00017 -0.00005 -0.00047 0.00019 -0.00028 0.00008 0.00002 -0.00003 0.00000 -0.00012 -0.00004 0.00015 0.00001 0.00004 -0.00005 -0.00023 0.00028 -0.00021 0.00006 0.00017 -0.00006 -0.00007 0.00009 -0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00162 0.00136 0.00179 0.00083 0.00099 0.00048 0.00023 0.00039 -0.00012 -0.00050 -0.00039 0.00012 0.00022 0.00430 0.00421 0.00424 0.00363 0.00354 0.00357 -0.00011 -0.00007 -0.00007 0.00023 -0.00173 -0.00195 -0.00196 -0.00217 -0.00170 -0.00191 -0.00093 -0.00062 -0.00071 -0.00039 -0.00077 -0.00045 -0.00029 -0.00023 -0.00008 -0.00002 0.00039 0.00035 0.00018 0.00014 0.00040 0.00053 0.00005 0.00019 0.00035 0.00023 0.00024 0.00012 -0.00008 -0.00012 -0.00014 -0.00018 0.00016 -0.00015 0.00019 -0.00011 3.61220 3.59996 2.75924 1.87571 2.37275 2.80556 2.64239 2.76785 2.58353 2.57999 2.89349 2.92591 2.67487 2.67623 2.56595 2.87049 2.08249 2.08573 2.08902 2.66431 2.07162 2.06478 2.67387 2.06756 2.07095 1.90024 1.97848 2.13839 2.16628 2.05179 1.94681 1.86401 1.95516 1.96314 1.76576 1.97089 2.09435 2.12144 2.06703 2.10111 2.25136 1.93063 2.21337 2.23057 1.83925 2.25776 2.11474 1.91066 1.87991 1.92341 1.94496 1.91330 1.90265 1.89936 2.07682 2.10233 2.10403 2.14975 2.03610 2.09731 2.07035 2.11314 2.09970 2.15062 2.02148 2.11108 -1.11297 3.01873 0.85233 2.07967 -2.10951 -0.00192 -1.05197 1.04203 -3.13357 -3.13742 0.00420 -0.00596 3.13566 2.95778 0.87124 -1.23927 -0.17278 -2.25932 1.91335 0.00584 3.14011 -0.00336 3.13696 2.90999 -0.26117 0.76869 -2.40247 -1.21649 1.89553 1.05133 -2.07706 3.12693 -0.00146 -1.05415 2.10064 3.11607 -0.02573 0.00313 -3.13867 -3.11830 0.03086 -0.00582 -3.13985 0.01030 -3.12292 3.13724 0.00402 0.00252 3.13655 -3.13911 -0.00508 -0.00086 -3.14144 3.14094 0.00037 0.00097 -3.13928 3.14156 0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000021 0.009102 0.001925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.329097e-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 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 14 15 15 16 9 11 7 21 10 7 10 12 14 16 8 9 13 14 11 11 17 18 19 15 20 22 16 23 24 1.9116 1.9052 1.4604 0.9926 1.2555 1.4847 1.3983 1.4647 1.3672 1.3652 1.5311 1.5483 1.4155 1.4162 1.3578 1.5192 1.102 1.1037 1.1055 1.4099 1.0963 1.0926 1.415 1.0941 1.0959 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 7 7 10 14 3 3 3 5 5 8 7 7 13 1 1 7 4 4 5 2 2 9 5 5 5 17 17 18 8 8 15 6 6 8 13 13 16 6 6 15 3 5 5 5 6 7 7 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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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 21 21 21 10 10 10 12 12 12 7 7 12 12 7 7 7 10 10 10 16 16 14 14 3 3 5 5 9 9 3 3 5 5 8 8 7 7 14 14 7 7 13 13 1 1 7 7 4 4 5 5 8 8 20 20 13 13 23 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 14 14 16 16 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 5 8 9 3 8 9 3 8 9 4 11 4 11 17 18 19 17 18 19 8 22 15 24 13 14 13 14 13 14 1 11 1 11 1 11 15 20 15 20 6 22 6 22 2 10 2 10 2 9 2 9 16 23 16 23 6 24 6 -63.8615 172.8827 48.7326 119.1089 -120.9228 -0.1378 -60.2864 59.6819 -179.5332 -179.7321 0.2634 -0.3482 179.6474 169.2221 49.677 -71.2479 -10.1073 -129.6524 109.4227 0.3408 179.9192 -0.1885 179.7215 166.8296 -14.8521 44.1547 -137.5269 -69.6027 108.7157 60.2902 -118.9714 179.2003 -0.0613 -60.3546 120.3839 178.5546 -1.4612 0.1839 -179.8319 -178.6878 1.748 -0.344 -179.9083 0.5675 -178.9606 179.7479 0.2198 0.1244 179.698 -179.8711 -0.2975 -0.0448 -179.9847 179.9711 0.0311 0.0464 -179.8591 179.9868 -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|-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 0 0 0 339.92719999999986 AuxInfo=1/0/N:12,15,13,16,14,8,11,9,10,7,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,15.1/rA:24BrBrOO1NN2CC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s7;s1s7;s4s5;s2s9s10;s5;s8;s6s8;s13;s6s15;s12;s12;s12;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.730697 0.000000 3.320108 5.092084 0.000000 5.306683 3.269112 4.483199 0.000000 4.124313 4.082244 2.377240 2.333947 0.000000 4.869561 7.469384 3.997590 6.979593 4.841274 0.000000 2.937559 4.214463 1.413755 3.584937 1.496150 3.789953 0.000000 3.400385 5.214643 2.349276 4.603794 2.530366 2.423415 1.505553 0.000000 1.855068 2.902602 2.446294 3.516104 2.349520 4.746837 1.552797 2.556549 0.000000 4.185863 2.921745 3.403911 1.202134 1.412552 5.947099 2.428459 3.533486 2.355442 0.000000 2.906190 1.853212 3.364117 2.467827 2.323072 5.838876 2.386074 3.489049 1.339645 1.524516 0.000000 5.474195 5.435509 3.088730 2.966646 1.472221 5.046702 2.596895 3.150885 3.779086 2.552378 3.758843 0.000000 4.075722 5.313512 3.668383 4.643959 3.048648 2.812270 2.528940 1.401624 3.189163 3.754204 3.793911 3.549701 0.000000 3.907100 6.418775 2.647619 5.915772 3.695326 1.355485 2.530443 1.411087 3.589817 4.829866 4.713931 4.066205 2.421203 0.000000 5.015981 6.563672 4.750534 5.960396 4.384035 2.425617 3.801349 2.411932 4.466617 5.131535 5.143539 4.653933 1.396213 2.760804 0.000000 5.329151 7.516611 4.843683 6.982932 5.097564 1.359278 4.259477 2.754538 5.081225 6.053312 5.997810 5.272962 2.411057 2.330947 1.405078 0.000000 6.239556 5.562266 3.988762 2.607208 2.119845 6.131921 3.502816 4.189162 4.445512 2.666941 4.109294 1.106434 4.439707 5.167549 5.548501 6.277962 0.000000 5.713112 6.123140 2.792834 3.843016 2.121719 4.982778 2.832614 3.391688 4.185515 3.345838 4.386948 1.104425 4.103409 3.964113 5.108154 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2.984936 2.992569 4.240895 3.198680 4.327324 1.105475 3.009270 3.906725 3.924303 4.629195 1.797192 1.796621 0.000000 4.410867 4.756156 4.137371 3.865299 2.725456 3.936182 2.762888 2.185954 3.159011 3.113080 3.342108 3.335251 1.096267 3.434507 2.181960 3.431470 3.957361 4.171684 2.919170 0.000000 3.537274 4.906236 0.992571 4.399330 2.656733 5.056746 2.013742 3.272352 2.596258 3.365423 3.301962 3.399787 4.512507 3.694472 5.701911 5.880131 4.092243 3.043368 4.177758 4.760924 0.000000 3.947881 6.748076 2.349099 6.360853 4.039536 2.098434 2.790268 2.180505 3.790040 5.186370 5.017875 4.440414 3.429117 1.092616 3.865557 3.313230 5.525587 4.147109 4.422964 4.348884 3.258351 0.000000 5.918011 7.030135 5.825489 6.342692 5.028918 3.424328 4.734595 3.436786 5.264704 5.633696 5.742841 5.267765 2.185708 3.866674 1.094118 2.182142 5.989775 5.903534 4.463595 2.531917 6.667260 4.958690 0.000000 6.328573 8.555394 5.965559 8.041166 6.154730 2.090052 5.399465 3.869149 6.159887 7.103600 7.068132 6.295705 3.432922 3.310554 2.190536 1.095899 7.251865 6.528046 5.541625 4.354715 6.936155 4.181653 2.530784 0.000000 0.4603353 0.2389293 0.1919012 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6105 NPrTT= 30711 LenC2= 5802 LenP2D= 20030. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 1.12D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -671.461432694417 -671.303527536486 0.157905157930 -671.564773807821 -0.261246271335 -671.667789681570 -0.103015873749 -671.704696329588 -0.036906648018 -671.710459416345 -0.005763086757 -671.710992911709 -0.000533495364 -671.711101445213 -0.000108533504 -671.711111014734 -0.000009569520 -671.711112113342 -0.000001098608 -671.711112301168 -0.000000187826 -671.711112318352 -0.000000017184 -671.711112322990 -0.000000004638 -671.711112323188 -0.000000000198 -671.711112323216 -0.000000000028 -671.711112323222 -0.000000000006 -671.711112323 16 6.515112414985e+02 -3.608337533101e+03 1.259309961630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889712. IVT= 115786 IEndB= 115786 NGot= 402653184 MDV= 275631053 LenX= 275631053 LenY= 275598928 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.44633131e-01 -1.55738358e-01 -5.38124081e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005497166 0.023323748 0.003808673 -0.018455861 0.013588281 -0.009041739 0.011025736 0.000849369 0.028755133 -0.055619294 -0.045538983 -0.030895903 0.003178734 -0.000668007 -0.007666905 0.010952786 0.001746018 0.003748322 -0.025115568 -0.005698126 -0.008173106 0.001431273 -0.000739832 0.004502800 0.011199950 -0.015289033 0.000905931 0.060916778 0.040867808 0.034336947 -0.001858490 -0.016878270 -0.002002192 -0.001555842 0.001734448 0.000715632 -0.007422522 -0.001457101 -0.003780282 -0.000718600 0.001231845 0.007426271 0.004756785 -0.000462434 -0.007864735 0.006294764 0.000632071 0.000429480 0.000194152 0.004652061 -0.000281182 0.000130024 0.000583477 -0.000094715 0.001237152 -0.000637707 -0.000868074 -0.002794153 -0.000615120 -0.001564019 -0.003447968 0.000499064 -0.001990644 -0.000228414 -0.001111916 -0.006323908 0.001317124 -0.000533372 -0.004083371 -0.000915712 -0.000078290 0.000001584 0.060916778 0.015279970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.721235657681 -671.721273239288 -0.000037581607 -671.721273114298 0.000000124990 -671.721273563565 -0.000000449267 -671.721273663643 -0.000000100078 -671.721273673484 -0.000000009841 -671.721273673794 -0.000000000310 -671.721273673986 -0.000000000192 -671.721273673978 0.000000000008 -671.721273674 9 6.509645890433e+02 -3.590562450213e+03 1.250717717185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889712. IVT= 115786 IEndB= 115786 NGot= 402653184 MDV= 275631053 LenX= 275631053 LenY= 275598928 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807378 -18.766513 -14.060226 -14.013758 -10.051918 -10.033823 -9.998719 -9.994027 -9.952336 -9.950110 -9.949446 -9.944053 -9.943913 -9.934784 -0.995894 -0.974591 -0.895975 -0.879088 -0.820425 -0.784543 -0.761549 -0.739985 -0.720931 -0.662354 -0.650531 -0.592892 -0.581281 -0.550326 -0.534084 -0.511692 -0.494755 -0.461259 -0.447751 -0.441938 -0.423817 -0.415426 -0.409896 -0.404648 -0.384970 -0.380444 -0.374788 -0.369852 -0.364674 -0.343860 -0.339251 -0.331898 -0.297736 -0.289663 -0.280229 -0.275331 -0.271945 -0.257428 -0.250415 -0.236816 -0.231906 -0.213406 -0.110086 -0.082954 -0.079102 -0.067634 -0.043873 0.002822 0.007762 0.031908 0.036270 0.050374 0.055034 0.059182 0.064604 0.077913 0.081995 0.086910 0.097243 0.109523 0.122009 0.124251 0.131571 0.138449 0.146336 0.155239 0.166230 0.176030 0.181323 0.189819 0.198931 0.208039 0.221521 0.236958 0.254276 0.263416 0.275848 0.280314 0.287937 0.299297 0.301912 0.315168 0.327862 0.330663 0.337195 0.345706 0.357530 0.361445 0.370891 0.383065 0.389900 0.390415 0.399355 0.401556 0.410019 0.421267 0.426838 0.438478 0.448698 0.454233 0.454889 0.466652 0.472192 0.482951 0.502157 0.513160 0.521016 0.532906 0.537277 0.568548 0.592616 0.614794 0.623476 0.639831 0.653599 0.675951 0.689307 0.715988 0.735535 0.754415 0.780780 0.787252 0.821155 0.841301 0.856195 0.860876 0.888918 0.908951 0.925958 0.939343 0.955608 0.982428 0.996248 1.017235 1.070988 1.080139 1.089395 1.113761 1.139130 1.171967 1.202683 1.245734 1.310844 1.374791 1.451889 1.477851 1.687668 1.744023 7.630078 9.136256 22.269623 22.375714 22.474475 22.494537 22.537043 22.569416 22.606927 22.637256 22.688755 22.715467 31.493693 31.508142 41.517966 41.543474 29.116700 29.117126 22.045046 22.046480 15.960393 15.956696 15.954975 15.955295 15.955765 15.954069 15.953852 15.957407 15.954452 15.954975 2.279111 2.580352 2.162501 1.831713 1.110018 0.730276 1.655585 1.194312 1.650900 1.823151 1.605456 1.556718 1.686120 1.451962 1.659230 1.536468 1.151746 1.362997 1.406732 1.542658 1.271777 1.306493 1.319645 1.262419 1.348385 2.032343 1.336348 1.161647 1.217103 1.477876 1.859439 1.440511 0.936549 1.243225 1.507620 1.111793 1.185515 1.221097 1.539252 2.252619 1.689707 1.899700 1.787275 1.552557 1.513121 1.531707 1.568490 1.787543 1.234401 0.377400 0.428483 0.471078 1.441096 0.753529 0.712361 1.394806 1.013589 1.350274 1.290620 1.571306 1.323866 1.404099 1.373920 1.730927 1.951054 1.305661 1.762683 1.570552 1.471182 1.309298 1.462544 1.130564 1.400162 1.529116 2.081131 1.283183 1.357532 1.381734 1.622753 1.478027 1.791847 2.124790 1.906707 1.632465 1.803928 1.505030 1.482188 1.939012 1.827660 1.627957 1.812491 2.037714 1.891237 1.743864 1.984788 1.572864 1.845092 1.557989 1.734740 1.613316 1.659341 2.059462 2.307378 1.632754 2.311721 2.955104 1.863073 2.082858 2.261111 2.573947 2.991534 1.882084 2.078959 2.256135 2.222087 2.106549 2.279183 2.215270 2.572859 2.565141 2.586059 2.462314 2.638696 2.635630 2.744184 2.880494 2.640508 2.654117 2.998972 2.928230 2.840976 2.920339 3.015772 2.794858 2.861573 2.681491 2.633070 2.703364 2.752858 2.809633 3.118760 2.826088 3.031204 3.089184 4.093264 3.570450 5.196105 5.112697 3.399354 3.780410 57.402233 57.403506 57.393393 57.402139 57.393407 57.401797 57.408506 57.392359 57.364767 57.385437 80.074021 80.069798 105.845531 105.842813 6.509645890433D+02 PT2028.200S Sat Mar 3 21:37:47 2018 Mulliken charges: 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 Br Br O O N N C C C C C C C C C C H H H H H H H H 0.113154 0.110270 -0.416510 -0.176294 -0.238304 0.015197 0.088849 0.431276 -0.104860 0.233575 -0.319663 -0.623486 -0.300662 -0.452035 -0.188882 -0.335966 0.261740 0.244559 0.246376 0.259384 0.374000 0.291267 0.240292 0.246722 0.00000 -10.03382 -9.99872 -9.99403 -9.95234 -9.95011 -9.94945 -9.94405 -9.94391 -9.93478 -0.99589 -0.97459 -0.89598 -0.87909 -0.82043 -0.78454 -0.76155 -0.73999 -0.72093 -0.66235 -0.65053 -0.59289 -0.58128 -0.55033 -0.53408 -0.51169 -0.49476 -0.46126 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5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21621 0.80633 1.34938 0.96286 1.34140 0.48220 0.18733 0.49530 0.01788 0.01491 0.02078 1.21571 0.80517 1.09977 1.26397 1.28896 0.29963 0.40721 0.46219 0.01033 0.02348 0.01497 1.13236 0.85937 0.94746 0.92457 1.12112 1.34419 0.97117 0.33247 0.52857 0.25209 1.13254 0.85913 0.97782 0.85939 1.11209 1.20695 1.05107 0.31220 0.35157 0.35301 1.15920 0.83103 0.81635 0.71581 0.99848 0.94419 1.13706 0.15793 0.09172 0.35771 1.15982 0.83027 0.89527 0.74868 1.07249 0.82689 1.00675 0.13817 0.28751 0.02890 1.17451 0.81375 0.74279 0.57436 0.91199 0.82108 0.75310 0.11716 -0.00766 0.03709 1.17436 0.81394 0.75289 0.40795 0.88090 0.80150 0.91910 -0.18776 0.22648 -0.21782 1.17450 0.81386 0.73443 0.70218 0.88881 0.79379 0.84816 0.01693 -0.07671 0.21040 1.17451 0.81409 0.78968 0.18341 0.82861 0.88866 0.78158 0.08766 0.08671 0.13697 1.17447 0.81395 0.73572 0.75514 0.84235 0.87228 0.83335 -0.02597 0.09745 0.18336 1.17422 0.81440 0.73275 0.71080 0.96242 0.77249 0.96432 0.19020 0.08719 0.20767 1.17440 0.81402 0.75633 0.54208 0.94177 0.74766 0.91933 0.09558 0.22289 0.07789 1.17442 0.81402 0.76398 0.57279 0.86279 0.74533 0.97289 0.13352 0.19936 0.21069 1.17440 0.81413 0.75745 0.51174 0.91021 0.76238 0.94110 -0.06839 0.23267 0.15280 1.17445 0.81419 0.77066 0.50581 0.96104 0.74794 0.86571 0.16622 0.21413 0.10846 0.50427 0.23059 0.50839 0.24340 0.51004 0.24267 0.51272 0.22822 0.48168 0.14816 0.51176 0.19851 0.51285 0.24927 0.51544 0.23735 Mulliken charges: 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 Br Br O O N N C C C C C C C C C C H H H H H H H H 0.105403 0.108619 -0.413362 -0.215763 -0.209487 0.005241 0.061835 0.428456 -0.106349 0.228118 -0.282100 -0.616448 -0.291959 -0.449799 -0.188488 -0.328606 0.265140 0.248217 0.247284 0.259065 0.370159 0.289727 0.237883 0.247214 0.00000 2.97320381e-01 -1.18137702e-01 -1.89347950e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7557 -0.3003 -0.0481 0.8146 -126.7689 -108.6594 -104.1974 -8.0210 -15.0438 -2.2474 -13.5603 4.5492 9.0112 -8.0210 -15.0438 -2.2474 120.8349 -112.5559 3.0716 39.4173 -13.8234 -20.8171 39.2835 -37.9225 10.5434 12.9163 -3763.8152 -1541.0009 -720.6817 35.1426 -242.4568 185.3961 -33.1720 -132.1052 -27.3686 -915.2113 -692.4685 -411.9590 -67.9841 -22.6395 51.5001 0 -671.7212737 9.564E-9 4.295E-5 -10.0817757,3.382203,6.6995728,-5.963423,-11.1846979,-1.6709112 C01 [X(C10H8Br2N2O2)] 0.2973204 -0.1181377 -0.0189348 @ -0.000023317 -0.000079515 -0.000019705 0.000074260 -0.000035443 0.000042163 -0.000004767 0.000035777 -0.000075430 -0.000070239 -0.000070589 -0.000033782 -0.000014169 0.000001256 0.000028290 -0.000004043 -0.000005836 -0.000016648 -0.000015462 0.000001086 0.000020089 0.000068389 0.000011258 -0.000052022 0.000085057 0.000076197 0.000026861 0.000104053 0.000169436 0.000092128 -0.000113447 -0.000041148 -0.000064990 -0.000014187 -0.000032182 0.000005362 -0.000018333 -0.000009930 0.000026618 -0.000042789 -0.000002876 -0.000008935 -0.000000795 0.000000224 0.000020330 -0.000022769 -0.000011666 -0.000034771 -0.000009446 0.000013147 0.000000118 -0.000004875 0.000002215 0.000008055 0.000000852 0.000019179 0.000016177 0.000007747 -0.000000898 0.000001885 0.000009096 -0.000017868 0.000014432 0.000011679 0.000001340 0.000007936 -0.000005562 -0.000009976 0.000006374 0.000003066 -0.000013189 -0.000010537 339.92719999999986 AuxInfo=1/0/N:12,15,13,16,14,8,11,9,10,7,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,15.1/rA:24BrBrOO1NN2CC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s7;s1s7;s4s5;s2s9s10;s5;s8;s6s8;s13;s6s15;s12;s12;s12;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000266532 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.92719999999986 0 1 AuxInfo=1/0/N:12,15,13,16,14,8,11,9,10,7,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,15.1/rA:24BrBrOO1NN2CC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s7;s1s7;s4s5;s2s9s10;s5;s8;s6s8;s13;s6s15;s12;s12;s12;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7825.inp" -scrdir="/scratch/" chk=000266532-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 000266532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000200 0.000079 0.024327 0.005432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.814961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1017.1588507550 178 406 178 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 0 0 339.92719999999986 AuxInfo=1/0/N:12,15,13,16,14,8,11,9,10,7,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,15.1/rA:24BrBrOO1NN2CC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s7;s1s7;s4s5;s2s9s10;s5;s8;s6s8;s13;s6s15;s12;s12;s12;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769012 0.000000 3.423099 5.195958 0.000000 5.395600 3.336232 4.562014 0.000000 4.183350 4.140232 2.434904 2.374014 0.000000 4.906956 7.517688 4.080490 7.051298 4.867701 0.000000 3.007582 4.268335 1.460355 3.621058 1.484666 3.846046 0.000000 3.477487 5.276186 2.401982 4.644878 2.507203 2.448184 1.531091 0.000000 1.911641 2.958795 2.494847 3.560602 2.343561 4.759351 1.548282 2.567126 0.000000 4.233416 2.988798 3.438260 1.255471 1.398334 5.964179 2.409565 3.521854 2.350970 0.000000 2.960543 1.905154 3.426175 2.494440 2.321523 5.864008 2.391946 3.506823 1.357840 1.519163 0.000000 5.531955 5.483516 3.097079 2.979808 1.464684 5.121449 2.585875 3.150458 3.768208 2.529597 3.747904 0.000000 4.198913 5.380401 3.724905 4.638346 2.974132 2.839915 2.552335 1.415539 3.224295 3.712990 3.810938 3.495368 0.000000 3.933578 6.464078 2.722146 5.985105 3.720941 1.367158 2.572949 1.416213 3.586803 4.841352 4.730714 4.130110 2.432704 0.000000 5.129446 6.622793 4.822569 5.964930 4.334763 2.445999 3.840929 2.434430 4.502995 5.104385 5.163677 4.633917 1.409880 2.773208 0.000000 5.397945 7.561084 4.918795 7.017844 5.083088 1.365237 4.304532 2.773859 5.099773 6.044275 6.014124 5.303196 2.429225 2.336707 1.415001 0.000000 6.257521 5.550845 3.991794 2.546589 2.083862 6.192231 3.464314 4.163628 4.394920 2.594243 4.043444 1.102004 4.343365 5.217434 5.487666 6.282044 0.000000 5.762842 6.139024 2.772560 3.822007 2.116415 5.125795 2.819543 3.423773 4.158915 3.295563 4.352497 1.103717 4.093936 4.084332 5.146068 5.552509 1.802625 0.000000 5.905313 6.064583 3.653667 3.630551 2.133446 4.649586 2.984936 2.992569 4.240895 3.198679 4.327324 1.105475 3.009270 3.906725 3.924302 4.629195 1.797192 1.796622 0.000000 4.410867 4.756156 4.137370 3.865299 2.725456 3.936182 2.762888 2.185954 3.159012 3.113080 3.342108 3.335250 1.096267 3.434508 2.181959 3.431470 3.957360 4.171684 2.919169 0.000000 3.537274 4.906237 0.992571 4.399330 2.656733 5.056746 2.013742 3.272352 2.596258 3.365423 3.301963 3.399788 4.512507 3.694472 5.701910 5.880131 4.092242 3.043368 4.177758 4.760924 0.000000 3.947881 6.748076 2.349099 6.360853 4.039536 2.098435 2.790268 2.180505 3.790040 5.186369 5.017875 4.440414 3.429117 1.092616 3.865557 3.313231 5.525586 4.147109 4.422964 4.348884 3.258351 0.000000 5.918011 7.030135 5.825489 6.342692 5.028918 3.424328 4.734595 3.436787 5.264704 5.633696 5.742841 5.267765 2.185708 3.866674 1.094118 2.182143 5.989775 5.903534 4.463595 2.531917 6.667259 4.958691 0.000000 6.328573 8.555393 5.965559 8.041166 6.154729 2.090051 5.399465 3.869149 6.159888 7.103600 7.068131 6.295705 3.432921 3.310554 2.190536 1.095898 7.251864 6.528045 5.541625 4.354714 6.936155 4.181654 2.530784 0.000000 C10H8Br2N2O2 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 0 0 0 339.92719999999986 AuxInfo=1/0/N:12,15,13,16,14,8,11,9,10,7,2,1,6,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,15.1/rA:24BrBrOO1NN2CC3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;;;;s3s5;s7;s1s7;s4s5;s2s9s10;s5;s8;s6s8;s13;s6s15;s12;s12;s12;s13;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4603353 0.2389293 0.1919012 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= 6105 NPrTT= 30711 LenC2= 5802 LenP2D= 20030. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 1.12D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -671.471067343571 -670.882680321541 0.588387022030 -671.425574746690 -0.542894425149 -671.648646975868 -0.223072229177 -671.701034392550 -0.052387416683 -671.717104104813 -0.016069712263 -671.720625242628 -0.003521137815 -671.721155956761 -0.000530714133 -671.721257779768 -0.000101823008 -671.721263613766 -0.000005833998 -671.721267730827 -0.000004117061 -671.721267845175 -0.000000114348 -671.721267883606 -0.000000038431 -671.721267886234 -0.000000002627 -671.721267886327 -0.000000000093 -671.721267886352 -0.000000000025 -671.721267886352 0.000000000000 -671.721267886 17 6.509644799436e+02 -3.590562003567e+03 1.250717404983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890000. IVT= 116074 IEndB= 116074 NGot= 402653184 MDV= 275630765 LenX= 275630765 LenY= 275598640 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652762 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781363. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.11D-15 1.33D-09 XBig12= 4.15D+02 1.02D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.11D-15 1.33D-09 XBig12= 1.27D+02 1.79D+00. 72 vectors produced by pass 2 Test12= 9.11D-15 1.33D-09 XBig12= 8.66D-01 1.57D-01. 72 vectors produced by pass 3 Test12= 9.11D-15 1.33D-09 XBig12= 1.61D-03 4.60D-03. 66 vectors produced by pass 4 Test12= 9.11D-15 1.33D-09 XBig12= 3.53D-07 7.38D-05. 12 vectors produced by pass 5 Test12= 9.11D-15 1.33D-09 XBig12= 3.23D-11 5.72D-07. 2 vectors produced by pass 6 Test12= 9.11D-15 1.33D-09 XBig12= 4.94D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.55D-15 Solved reduced A of dimension 368 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.213 -19.971 149.494 -5.433 8.089 118.804 374.658 -86.554 286.743 -38.474 43.497 233.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1414.700S Sat Mar 3 21:43:52 2018 -18.80739 -18.76652 -14.06023 -14.01376 -10.05192 -10.03383 -9.99872 -9.99402 -9.95233 -9.95011 -9.94944 -9.94407 -9.94391 -9.93478 -0.99590 -0.97459 -0.89598 -0.87908 -0.82044 -0.78455 -0.76155 -0.73999 -0.72093 -0.66236 -0.65054 -0.59289 -0.58128 -0.55033 -0.53409 -0.51170 -0.49475 -0.46126 -0.44775 -0.44194 -0.42382 -0.41544 -0.40990 -0.40465 -0.38497 -0.38045 -0.37478 -0.36985 -0.36468 -0.34386 -0.33926 -0.33190 -0.29775 -0.28967 -0.28024 -0.27534 -0.27195 -0.25742 -0.25042 -0.23682 -0.23191 -0.21341 -0.11010 -0.08295 -0.07911 -0.06764 -0.04388 0.00283 0.00776 0.03191 0.03623 0.05039 0.05503 0.05918 0.06458 0.07791 0.08199 0.08691 0.09724 0.10953 0.12200 0.12425 0.13157 0.13844 0.14633 0.15524 0.16622 0.17605 0.18132 0.18983 0.19893 0.20805 0.22151 0.23696 0.25429 0.26340 0.27585 0.28031 0.28797 0.29930 0.30194 0.31516 0.32785 0.33061 0.33717 0.34570 0.35753 0.36143 0.37088 0.38304 0.38988 0.39041 0.39934 0.40154 0.41002 0.42122 0.42683 0.43845 0.44871 0.45426 0.45492 0.46664 0.47221 0.48298 0.50220 0.51316 0.52099 0.53293 0.53730 0.56853 0.59262 0.61479 0.62347 0.63982 0.65362 0.67597 0.68933 0.71603 0.73556 0.75438 0.78076 0.78726 0.82113 0.84130 0.85620 0.86088 0.88892 0.90894 0.92596 0.93934 0.95558 0.98244 0.99624 1.01724 1.07099 1.08013 1.08940 1.11372 1.13913 1.17199 1.20267 1.24573 1.31082 1.37480 1.45188 1.47783 1.68770 1.74401 7.63006 9.13626 22.26963 22.37572 22.47447 22.49454 22.53703 22.56942 22.60692 22.63726 22.68876 22.71547 31.49369 31.50814 41.51796 41.54347 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 22 23 24 Br Br O O N N C C C C C C C C C C H H H H H H H H 0.105379 0.108614 -0.413453 -0.215740 -0.209639 0.005271 0.062342 0.428345 -0.106535 0.228062 -0.282050 -0.616452 -0.291914 -0.450019 -0.188429 -0.328629 0.265150 0.248210 0.247318 0.259076 0.370149 0.289815 0.237885 0.247242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Br O O N N C C C C C C C C C C 0.105379 0.108614 -0.043304 -0.215740 -0.209639 0.005271 0.062342 0.428345 -0.106535 0.228062 -0.282050 0.144226 -0.032838 -0.160204 0.049457 -0.081387 0.00000 3.12870625e-01 5.27342774e-02 4.33614494e-02 2.02212792e+02 -1.99710928e+01 1.49494219e+02 -5.43264002e+00 8.08915787e+00 1.18804067e+02 -5.6415 -3.6862 -0.0003 0.0003 0.0004 7.5888 26.4396 35.6464 54.9040 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 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|A|A|A|A|A|A|A|A|A 26.4150 35.6436 54.8982 94.8355 101.4243 109.0930 120.2483 160.6593 184.9580 214.9788 233.9666 243.4103 279.7453 308.9446 337.5861 359.9508 391.2727 401.0133 411.9280 463.8539 508.3569 598.8204 609.3507 664.8581 688.2315 715.4830 722.1120 757.8472 786.1168 829.0229 901.7037 936.2221 955.7846 977.4541 989.8726 996.0271 1010.8062 1028.7389 1074.2374 1117.7745 1122.4600 1127.8524 1164.0795 1199.6382 1218.8264 1300.7368 1312.6556 1332.2580 1345.6691 1411.7359 1425.6367 1454.0383 1471.0754 1491.0368 1556.6996 1584.7644 1593.2343 1656.4770 2986.7397 3073.5816 3112.6334 3132.5720 3138.8946 3169.0568 3178.4776 3548.8172 5.1560 11.4378 7.5815 9.5051 32.4698 1.0954 3.0151 9.0012 4.7939 6.0169 7.0485 5.0194 6.8855 4.3372 4.3135 1.8646 3.4712 2.8302 6.8521 7.2748 5.4083 9.0819 7.7731 7.3689 7.1150 11.0032 1.9597 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