Gaussian 09 GINC-KIMIK2078 CBGUSER 000266923 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 248.01249999999987 0 1 AuxInfo=1/0/N:13,12,14,6,11,9,7,8,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:19BrO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s2s6;s5s8;s3s7;s1s9s10;s6;s12;s4s13;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24367.inp" -scrdir="/scratch/" chk=000266923.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 000266923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 5 6 6 6 7 8 9 10 12 12 13 13 14 11 8 10 7 14 9 18 19 7 8 12 10 9 11 11 13 15 14 16 17 1.8859 1.2114 1.2035 1.3512 1.361 1.3651 1.012 1.0097 1.415 1.4749 1.4048 1.534 1.5274 1.3632 1.4649 1.3958 1.0953 1.4038 1.089 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 7 9 9 18 7 7 8 4 4 6 2 2 6 5 5 8 3 3 7 1 1 9 6 6 13 12 12 14 4 4 13 4 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 18 19 19 8 12 12 6 10 10 6 9 9 8 11 11 7 11 11 9 10 10 13 15 15 14 16 16 13 17 17 118.72 119.9503 122.6897 117.36 122.0199 118.7483 119.2318 121.9573 116.1722 121.8705 124.5058 119.8357 115.6586 116.0822 122.8424 121.0754 121.8762 124.3816 113.7422 116.7151 117.6515 125.6334 119.338 119.5479 121.114 118.5073 120.8455 120.6472 122.7291 115.5651 121.7058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 18 18 19 19 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 2 2 6 6 5 5 8 8 3 3 7 7 6 6 15 15 12 12 16 16 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 7 7 14 14 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 10 13 17 8 11 8 11 4 10 4 10 2 9 2 9 13 15 13 15 3 11 3 11 5 11 5 11 1 10 1 10 1 9 1 9 14 16 14 16 4 17 4 17 -0.0016 -179.9965 -0.0024 179.9992 -0.0214 179.9888 -179.9823 0.0279 -179.9945 0.0001 0.0037 179.9982 179.9936 0.0184 -0.0045 -179.9797 -0.0016 179.9956 179.9965 -0.0062 -0.0681 179.9739 179.937 -0.021 0.0179 -179.9921 179.9943 -0.0157 -0.0131 179.9826 179.9975 -0.0068 0.0634 -179.9322 -179.9797 0.0246 -0.0021 179.9977 -179.9993 0.0005 0.0043 -179.9974 -179.9955 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 4371 NPrTT= 22660 LenC2= 4126 LenP2D= 14691. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.58D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00717 0.00752 0.01312 0.01421 0.01700 0.01766 0.01818 0.02037 0.02068 0.02083 0.02090 0.02111 0.02145 0.02153 0.02200 0.04411 0.12413 0.15080 0.16000 0.16005 0.16087 0.16294 0.20053 0.22101 0.23128 0.24412 0.24954 0.25000 0.25000 0.25129 0.26557 0.27176 0.28706 0.33752 0.33815 0.34202 0.34857 0.35000 0.37716 0.39272 0.43181 0.44758 0.45482 0.45820 0.46407 0.50915 0.51804 0.53092 0.55537 0.72444 1.01793 RFO step: Lambda=-2.49913936D-06. 1 2 3 0.00100281 0.00000163 0.00000000 0.00000151 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.68293 2.40431 2.39078 2.57594 2.57933 2.58089 1.93170 1.92461 2.69443 2.79584 2.67758 2.88704 2.84534 2.63035 2.77766 2.66021 2.06802 2.67771 2.06688 2.07091 2.05219 2.05247 2.11201 2.11870 2.11443 2.07416 2.09459 2.14109 2.03481 2.10728 2.14497 2.07781 2.06040 1.99358 2.19515 2.09446 2.11116 2.14991 2.02211 2.07716 2.03835 2.16768 2.07261 2.07712 2.13346 2.06781 2.11864 2.09674 2.15851 2.01686 2.10782 0.00000 3.14156 0.00002 3.14159 0.00004 -3.14140 3.14153 0.00008 3.14153 -0.00002 -0.00004 -3.14159 3.13980 0.00155 -0.00182 -3.14007 0.00005 -3.14158 -3.14152 0.00004 0.00137 3.14020 -3.14026 -0.00144 0.00175 -3.13998 3.14013 -0.00160 -0.00003 3.14152 -3.14146 0.00008 -0.00147 3.14017 -3.14022 0.00142 -0.00003 3.14158 -3.14158 0.00002 -0.00001 -3.14157 3.14157 0.00001 0.00013 -0.00035 -0.00003 -0.00012 -0.00001 -0.00001 0.00014 0.00009 0.00004 0.00032 0.00003 0.00017 -0.00032 -0.00013 0.00033 0.00012 0.00000 0.00015 0.00003 -0.00003 -0.00004 0.00012 0.00000 -0.00012 0.00003 -0.00002 -0.00001 0.00010 -0.00012 0.00002 0.00042 -0.00031 -0.00011 -0.00038 0.00017 0.00021 0.00007 0.00009 -0.00016 0.00009 -0.00009 0.00001 -0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00007 0.00008 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00006 -0.00006 0.00007 -0.00008 -0.00007 0.00006 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00007 0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00175 -0.00047 -0.00023 -0.00003 0.00017 0.00015 0.00028 0.00022 -0.00020 0.00081 0.00009 0.00109 0.00002 -0.00089 0.00084 0.00040 0.00001 0.00023 0.00006 -0.00007 -0.00025 0.00029 -0.00010 -0.00018 0.00020 -0.00001 -0.00020 0.00031 -0.00074 0.00043 0.00105 -0.00040 -0.00065 -0.00106 0.00057 0.00048 0.00044 0.00071 -0.00116 0.00019 -0.00087 0.00068 -0.00005 0.00020 -0.00015 -0.00015 -0.00023 0.00038 0.00014 -0.00006 -0.00008 -0.00002 0.00015 -0.00001 0.00001 -0.00006 -0.00014 0.00003 -0.00005 0.00004 -0.00013 0.00005 -0.00013 0.00141 -0.00136 0.00140 -0.00137 -0.00004 -0.00002 -0.00003 -0.00001 -0.00168 0.00136 -0.00151 0.00153 -0.00129 -0.00122 0.00137 0.00144 0.00005 0.00011 -0.00003 0.00002 0.00169 0.00163 -0.00143 -0.00149 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00083 -0.00022 -0.00019 -0.00017 -0.00014 -0.00011 -0.00004 -0.00003 0.00016 0.00009 -0.00003 -0.00020 -0.00032 0.00039 0.00015 -0.00010 0.00001 0.00002 0.00001 -0.00001 0.00013 0.00038 0.00021 -0.00059 0.00003 -0.00007 0.00004 -0.00005 0.00015 -0.00010 0.00037 -0.00031 -0.00005 -0.00016 -0.00012 0.00028 -0.00012 -0.00017 0.00029 0.00013 0.00032 -0.00044 0.00004 -0.00003 -0.00001 0.00002 0.00003 -0.00005 -0.00007 -0.00008 0.00015 0.00006 -0.00046 -0.00003 0.00001 0.00007 -0.00023 0.00017 -0.00012 0.00011 0.00066 -0.00002 0.00053 0.00157 -0.00075 0.00171 -0.00062 -0.00005 0.00003 -0.00018 -0.00010 0.00135 0.00009 0.00083 -0.00042 -0.00187 -0.00159 0.00036 0.00064 -0.00010 -0.00014 -0.00041 -0.00045 -0.00100 -0.00096 0.00029 0.00033 0.00008 0.00005 -0.00001 -0.00003 -0.00004 -0.00008 -0.00001 -0.00005 0.00092 -0.00069 -0.00042 -0.00021 0.00003 0.00003 0.00025 0.00019 -0.00004 0.00091 0.00006 0.00089 -0.00030 -0.00050 0.00098 0.00030 0.00002 0.00026 0.00007 -0.00008 -0.00012 0.00067 0.00011 -0.00078 0.00024 -0.00008 -0.00016 0.00026 -0.00060 0.00033 0.00141 -0.00071 -0.00070 -0.00122 0.00045 0.00076 0.00033 0.00054 -0.00087 0.00031 -0.00055 0.00024 -0.00001 0.00017 -0.00016 -0.00013 -0.00020 0.00033 0.00008 -0.00014 0.00007 0.00004 -0.00032 -0.00005 0.00001 0.00000 -0.00037 0.00020 -0.00018 0.00016 0.00053 0.00003 0.00040 0.00298 -0.00211 0.00311 -0.00199 -0.00010 0.00001 -0.00022 -0.00011 -0.00033 0.00145 -0.00068 0.00110 -0.00317 -0.00281 0.00173 0.00208 -0.00005 -0.00003 -0.00045 -0.00043 0.00069 0.00067 -0.00114 -0.00116 0.00009 0.00006 -0.00002 -0.00005 -0.00002 -0.00008 0.00001 -0.00004 3.68385 2.40362 2.39036 2.57573 2.57936 2.58093 1.93195 1.92480 2.69439 2.79675 2.67764 2.88793 2.84504 2.62986 2.77865 2.66051 2.06804 2.67797 2.06694 2.07082 2.05207 2.05314 2.11212 2.11792 2.11467 2.07409 2.09443 2.14135 2.03422 2.10762 2.14638 2.07710 2.05970 1.99236 2.19560 2.09522 2.11148 2.15045 2.02125 2.07747 2.03780 2.16792 2.07260 2.07729 2.13330 2.06768 2.11844 2.09707 2.15858 2.01672 2.10789 0.00004 3.14124 -0.00003 -3.14159 0.00005 3.14141 -3.14146 -0.00010 -3.14150 0.00050 -0.00001 -3.14119 -3.14040 -0.00056 0.00129 3.14113 -0.00004 -3.14157 3.14145 -0.00008 0.00104 -3.14154 -3.14094 -0.00033 -0.00142 3.14039 -3.14133 0.00048 -0.00008 3.14149 3.14127 -0.00035 -0.00078 3.14084 -3.14136 0.00026 0.00006 -3.14155 3.14158 -0.00003 -0.00003 3.14153 3.14159 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000421 0.000116 0.004221 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.843163e-06 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 1 2 3 4 4 5 5 5 6 6 6 7 8 9 10 12 12 13 13 14 11 8 10 7 14 9 18 19 7 8 12 10 9 11 11 13 15 14 16 17 1.9489 1.2723 1.2651 1.3631 1.3649 1.3657 1.0222 1.0185 1.4258 1.4795 1.4169 1.5278 1.5057 1.3919 1.4699 1.4077 1.0943 1.417 1.0937 1.0959 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 9 9 18 7 7 8 4 4 6 2 2 6 5 5 8 3 3 7 1 1 9 6 6 13 12 12 14 4 4 13 4 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 18 19 19 8 12 12 6 10 10 6 9 9 8 11 11 7 11 11 9 10 10 13 15 15 14 16 16 13 17 17 117.5818 117.5981 121.0093 121.3926 121.1479 118.8408 120.0112 122.6756 116.5861 120.7383 122.8978 119.0496 118.0523 114.2235 125.7728 120.0038 120.9605 123.1807 115.8586 119.0124 116.7887 124.1989 118.7516 119.01 122.2384 118.477 121.3889 120.1341 123.6733 115.5574 120.7693 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 14 14 7 7 18 18 19 19 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 2 2 6 6 5 5 8 8 3 3 7 7 6 6 15 15 12 12 16 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 7 7 14 14 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 6 10 13 17 8 11 8 11 4 10 4 10 2 9 2 9 13 15 13 15 3 11 3 11 5 11 5 11 1 10 1 10 1 9 1 9 14 16 14 16 4 17 4 0.0002 179.9979 0.0012 -180.0003 0.0025 180.0109 -180.0038 0.0046 -180.0037 -0.0013 -0.0023 -179.9999 -180.1027 0.0887 -0.104 180.0873 0.003 -179.9991 180.0044 0.0022 0.0788 -180.0801 -179.9236 -0.0824 0.1 180.0922 -180.0838 -0.0916 -0.0015 179.9958 180.0074 0.0046 -0.084 179.9187 -179.9213 0.0814 -0.0018 -180.001 180.0005 0.0013 -0.0004 180.0012 179.9989 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.01249999999987 AuxInfo=1/0/N:13,12,14,6,11,9,7,8,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:19BrO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s2s6;s5s8;s3s7;s1s9s10;s6;s12;s4s13;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.150636 0.000000 3.094800 5.420677 0.000000 5.325926 4.795240 2.772027 0.000000 2.999972 2.735873 4.759187 5.605985 0.000000 4.759932 2.380593 3.667596 2.419033 3.766052 0.000000 4.266355 3.647942 2.398164 1.351173 4.255756 1.414983 0.000000 4.237126 1.211384 4.210757 3.771751 2.455584 1.474942 2.527996 0.000000 2.779668 2.375162 3.612696 4.241485 1.365122 2.541517 2.891979 1.527382 0.000000 2.875234 4.217192 1.203485 2.450929 3.769421 2.578231 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0.00028 -0.00006 0.00047 0.00008 0.00026 -0.00022 -0.00007 0.00028 0.00053 0.00039 0.00102 0.00042 0.00035 0.00322 -0.00474 -0.00254 -0.00099 -0.01363 0.00016 0.00298 0.01139 -0.01907 0.02030 -0.02795 -0.02415 -0.05367 -0.04271 0.08221 -0.05834 -0.05502 0.00012 -0.08670 0.03704 0.00001 -0.01518 -0.00542 0.00004 -0.00718 -0.04159 0.00000 0.00001 0.00001 -0.00019 0.06998 0.03808 -0.00262 -0.00103 -0.00001 0.00002 -0.00001 0.00005 0.05750 0.00000 0.00614 -0.73467 -0.27295 0.00008 0.12968 -0.31986 -1.37423 -0.00225 -1.26701 -0.07988 0.35064 0.20898 0.02901 -0.68855 0.54978 -0.92653 -0.17766 0.00181 0.13437 0.31073 0.00040 0.22959 0.28136 0.00068 -0.14500 -0.37876 0.00028 -0.18586 -0.16400 0.03768 -0.00015 0.20845 -0.14539 -0.05780 -0.00031 0.00017 0.40077 0.11708 0.00075 -0.31238 -0.08314 -0.04463 0.00024 -0.62156 -0.24893 -0.00593 0.23509 -0.34726 0.00195 0.39328 0.09686 0.17703 0.17903 0.91052 0.00431 -0.00566 -0.79817 -0.98032 -0.00075 -0.08966 0.41130 0.96183 0.00087 2.07513 -0.14612 0.15599 0.84884 -0.19379 0.90315 -0.95497 -0.51542 0.19392 0.02049 0.99320 -0.27961 0.16626 0.29400 0.34385 -0.25008 0.43310 -0.40921 -0.36915 -0.31152 -0.08930 -0.84440 -0.03015 -0.01653 -0.01058 0.00056 0.01246 0.01962 0.01972 -0.03332 -0.00022 -0.02816 -0.00099 -0.01891 0.00301 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.21268 0.79414 1.01269 1.30576 1.34784 0.22205 0.43481 0.53623 0.01611 0.01999 0.02323 1.13245 0.85919 0.97463 0.84819 1.34277 1.09348 0.96556 0.41857 0.18298 0.33889 1.13247 0.85914 0.98006 0.84374 1.35582 1.09231 0.94801 0.39894 0.17308 0.32443 1.15976 0.83026 0.89238 0.74744 0.92983 1.18882 0.80545 -0.13418 0.25439 0.26465 1.15904 0.83132 0.81883 0.75661 0.98017 1.00543 1.17513 0.17063 0.24878 0.51835 1.17428 0.81377 0.75514 0.43289 0.92179 0.92510 0.79475 -0.16987 -0.32075 0.23765 1.17439 0.81372 0.76257 0.47540 0.89922 0.91316 0.75785 0.06905 0.16179 0.20918 1.17449 0.81366 0.79070 0.34695 0.93834 0.87810 0.70556 0.21358 0.08347 0.16762 1.17439 0.81384 0.76710 0.29302 0.86411 0.92656 0.78473 -0.11508 -0.33216 0.16541 1.17445 0.81376 0.78872 0.25792 0.91962 0.88648 0.73283 0.05925 0.08073 0.14416 1.17435 0.81384 0.72641 0.83298 0.80099 0.90923 0.89040 0.12296 0.16774 0.32246 1.17439 0.81400 0.76018 0.53006 0.92546 0.97447 0.71547 -0.01619 0.19902 0.20280 1.17438 0.81411 0.75853 0.50999 0.95245 0.92586 0.74853 0.10623 -0.05245 0.23350 1.17445 0.81412 0.77409 0.50254 0.90940 0.93642 0.73016 0.14311 0.15475 0.20916 0.51003 0.19975 0.51436 0.24036 0.51317 0.22929 0.48774 0.16662 0.48731 0.18432 0.5823 4.9640 0.0026 4.9980 -64.5429 -103.4403 -89.7155 -4.4466 -0.0049 -0.0034 21.3567 -17.5407 -3.8160 -4.4466 -0.0049 -0.0034 97.9598 63.5868 -0.0218 28.0013 41.0233 0.0178 31.9980 9.0194 0.0175 -0.0043 -2284.2408 -1413.6241 -98.6457 -193.0526 0.0477 -149.3733 -0.0254 0.1307 0.0164 -590.4552 -512.9627 -226.5885 0.0123 0.0125 -42.3962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.01249999999987 AuxInfo=1/0/N:13,12,14,6,11,9,7,8,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:19BrO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s2s6;s5s8;s3s7;s1s9s10;s6;s12;s4s13;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.286928 0.000000 3.115953 5.508827 0.000000 5.382556 4.862506 2.791885 0.000000 3.191720 2.687150 4.860726 5.650476 0.000000 4.847990 2.419185 3.713598 2.447394 3.759813 0.000000 4.334525 3.700573 2.433785 1.363129 4.287835 1.425832 0.000000 4.312580 1.272307 4.237417 3.793808 2.412435 1.479494 2.530650 0.000000 2.892597 2.397139 3.681764 4.288352 1.365749 2.559541 2.927112 1.505691 0.000000 2.922509 4.243683 1.265147 2.460933 3.807781 2.567837 1.527754 2.972333 2.529410 0.000000 1.948922 3.649820 2.407611 3.765968 2.454645 2.899242 2.540359 2.510101 1.391924 1.469876 0.000000 6.264881 2.883604 4.880180 2.846794 4.920664 1.416915 2.447392 2.508701 3.862681 3.857142 4.316157 0.000000 7.045304 4.288519 5.060726 2.452668 6.166856 2.430680 2.781877 3.789269 4.989605 4.309251 5.143835 1.407721 0.000000 6.622731 5.062956 4.156377 1.364923 6.422568 2.764904 2.333253 4.244139 5.110705 3.716455 4.873491 2.427285 1.416985 0.000000 6.867076 2.562588 5.841659 3.940786 5.023665 2.170071 3.436857 2.707101 4.201296 4.734696 4.940229 1.094348 2.196099 3.439121 0.000000 8.131600 4.988147 6.119448 3.427537 7.098992 3.435776 3.874586 4.690510 5.985113 5.401361 6.220196 2.186739 1.093744 2.181793 2.561177 0.000000 7.469199 6.146794 4.751313 2.086760 7.490266 3.860189 3.304754 5.339058 6.162846 4.547663 5.817292 3.429923 2.190343 1.095876 4.365756 2.526708 0.000000 4.213142 2.255727 5.715478 6.137134 1.022214 3.973793 4.788657 2.501111 2.050295 4.579615 3.343725 4.914887 6.260262 6.730664 4.791739 7.093631 7.822075 0.000000 2.755046 3.703859 5.053104 6.285559 1.018458 4.623167 4.943792 3.366862 2.082236 4.179024 2.716245 5.858866 7.051906 7.183043 6.021937 8.020049 8.222532 1.779544 0.000000 0.9875415 0.3524112 0.2597261 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= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4371 NPrTT= 22660 LenC2= 4122 LenP2D= 14648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.59D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -618.292976730435 -618.270874497394 0.022102233040 -617.988139881039 0.282734616356 -618.324525088764 -0.336385207725 -618.455879724756 -0.131354635992 -618.489890904967 -0.034011180212 -618.503543179007 -0.013652274039 -618.506704575225 -0.003161396218 -618.506984174277 -0.000279599052 -618.507062230070 -0.000078055793 -618.507069522135 -0.000007292065 -618.507071370558 -0.000001848422 -618.507071600860 -0.000000230302 -618.507071618426 -0.000000017566 -618.507071626611 -0.000000008186 -618.507071628121 -0.000000001509 -618.507071628177 -0.000000000056 -618.507071628176 0.000000000000 -618.507071628 18 6.075652136413e+02 -3.030872550369e+03 1.008741549324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699657. IVT= 88803 IEndB= 88803 NGot= 402653184 MDV= 336709356 LenX= 336709356 LenY= 336686114 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.29081229e-01 1.95299370e+00 1.01188695e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.022980115 -0.019866266 0.000003121 0.000360004 0.080950113 -0.000013264 -0.003164391 -0.087361840 -0.000032546 0.004251972 -0.011076037 0.000003540 0.004830431 0.012285444 0.000014746 -0.001078318 0.001894627 -0.000016207 -0.001039543 -0.001534606 0.000034048 -0.016692259 -0.078380782 0.000049634 0.004218707 0.022648428 -0.000032718 0.008535371 0.082946177 -0.000028808 0.009866174 -0.010181919 0.000036296 0.000744379 0.011510286 -0.000009375 0.009319583 0.002610533 0.000003381 0.001420982 -0.008925682 -0.000005686 -0.001363621 -0.000313968 0.000001255 0.003381329 0.000673607 0.000002370 -0.001317935 0.001862941 -0.000000739 0.005705438 0.007991272 -0.000007460 -0.004998189 -0.007732329 -0.000001586 0.087361840 0.022963214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.521554302819 -618.521604354485 -0.000050051666 -618.521586865464 0.000017489020 -618.521605790308 -0.000018924844 -618.521606261666 -0.000000471357 -618.521606670637 -0.000000408971 -618.521606691527 -0.000000020890 -618.521606692165 -0.000000000638 -618.521606692189 -0.000000000024 -618.521606692205 -0.000000000016 -618.521606692207 -0.000000000003 -618.521606692 11 6.068548967320e+02 -3.014170933511e+03 1.000843646520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699657. IVT= 88803 IEndB= 88803 NGot= 402653184 MDV= 336709356 LenX= 336709356 LenY= 336686114 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= 11476 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 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 -18.798314 -18.764767 -14.053518 -14.028377 -10.032375 -10.007074 -10.002849 -9.982031 -9.977833 -9.968807 -9.960492 -9.955028 -9.948119 -0.993381 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0.935067 0.952122 0.970562 1.010400 1.024327 1.052434 1.069795 1.107218 1.114218 1.135069 1.197163 1.232575 1.343771 1.410509 1.483901 1.656234 1.730604 7.816540 22.223884 22.422736 22.499330 22.545320 22.561022 22.611253 22.647362 22.694226 22.727756 31.455894 31.520255 41.509255 41.556775 29.117026 29.116565 22.045641 22.045507 15.954205 15.955095 15.954510 15.953062 15.955160 15.955495 15.951677 15.954224 15.954853 2.562982 2.578682 1.880211 1.955173 1.402208 1.408788 1.431242 1.569943 1.857115 1.632671 1.557694 1.593805 1.426326 1.527393 1.541516 1.602464 1.443055 1.497321 1.132162 1.898421 1.385395 1.330214 1.834988 1.891697 1.318415 1.762081 1.614198 1.245435 1.170501 1.485584 0.860922 2.249708 1.971708 1.480627 2.413784 1.956908 1.706334 1.593440 1.523096 2.099947 1.883349 0.816793 0.491709 0.195179 1.187887 1.210360 2.242758 1.331860 1.181830 1.364585 1.427740 2.013094 1.812761 1.982997 1.450691 1.502252 1.372408 1.255144 2.183496 1.371096 1.286046 2.485461 1.336390 1.330322 1.637679 2.043205 2.019797 1.408580 2.057883 1.741034 1.408967 2.011947 1.921123 2.105399 1.394911 1.464321 1.988425 2.070048 1.662072 2.473651 1.782227 2.256397 1.037657 2.866439 2.626995 2.388285 1.901502 2.172929 1.621574 2.288549 2.605623 3.012238 2.679304 2.448374 2.078464 2.207337 2.321545 2.569328 2.619677 1.991081 2.427915 2.796120 2.514217 2.780419 2.450940 2.785234 2.757759 2.582711 2.904015 2.808212 2.820301 2.649718 2.887712 2.909489 3.053582 2.618273 3.052494 2.747019 2.659095 3.392905 3.201862 3.975542 5.124428 5.239913 3.487929 57.411941 57.408119 57.403056 57.397617 57.414721 57.391677 57.399149 57.385809 57.379156 80.071158 80.068013 105.843649 105.840785 6.068548967320D+02 PT773.100S Sat Mar 3 07:51:12 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O N N C C C C C C C C C H H H H H 0.074451 -0.156715 -0.107991 0.061209 -0.664282 0.435247 -0.236316 -0.112477 0.658092 0.142080 -0.761371 -0.279658 -0.171128 -0.348210 0.290223 0.245281 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0.91575 0.93507 0.95212 0.97056 1.01040 1.02433 1.05243 1.06979 1.10722 1.11422 1.13507 1.19716 1.23258 1.34377 1.41051 1.48390 1.65623 1.73060 7.81654 22.22388 22.42274 22.49933 22.54532 22.56102 22.61125 22.64736 22.69423 22.72776 31.45589 31.52026 41.50926 41.55677 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 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0.09264 -0.15406 -0.07959 -0.00121 -0.00201 0.20765 -0.19099 0.00020 -0.02477 -0.19514 0.10597 0.00062 -0.27183 0.43470 -0.52291 0.00373 0.02594 -0.01077 0.21566 -0.07802 0.14885 0.26845 0.70149 0.00125 0.15641 0.99107 0.80139 -0.00603 -0.10554 0.76964 0.23255 0.01362 2.33705 0.20833 -0.02592 0.81728 0.08310 0.71761 -0.80862 0.67995 0.25575 -0.07378 0.76280 -0.04156 0.26980 0.12359 0.47423 -0.35969 -0.38357 0.37857 -0.32170 -0.42571 0.14001 -0.72902 -0.02833 -0.02007 -0.01429 -0.00967 0.00485 0.00961 0.02347 -0.03523 0.00144 -0.02577 -0.00053 -0.02491 0.00628 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.21486 0.78803 1.01589 1.27939 1.34936 0.24576 0.43406 0.54156 0.01696 0.02062 0.02326 1.13256 0.85912 0.97701 0.87735 1.34020 1.05235 0.96434 0.43930 0.21030 0.35551 1.13259 0.85905 0.98433 0.87116 1.36018 1.04916 0.93684 0.41596 0.19908 0.33680 1.15981 0.83020 0.89625 0.75851 0.92393 1.17884 0.80362 -0.12613 0.24543 0.26323 1.15906 0.83132 0.81933 0.76395 0.97902 1.00129 1.16923 0.18183 0.23941 0.50825 1.17431 0.81381 0.75406 0.44327 0.91579 0.91863 0.79284 -0.16997 -0.33206 0.23812 1.17440 0.81375 0.76189 0.47849 0.89304 0.90810 0.75951 0.05907 0.18515 0.21126 1.17455 0.81368 0.78863 0.38325 0.93492 0.86005 0.69651 0.22158 0.06575 0.18469 1.17440 0.81389 0.76738 0.31436 0.86726 0.91874 0.78321 -0.11348 -0.31998 0.17436 1.17453 0.81380 0.78639 0.31274 0.90916 0.86884 0.72260 0.01895 0.06028 0.16474 1.17444 0.81390 0.72637 0.82314 0.78558 0.88634 0.87793 0.15023 0.15353 0.31054 1.17441 0.81402 0.76123 0.53684 0.91759 0.97369 0.71000 -0.01083 0.19973 0.20243 1.17440 0.81413 0.75850 0.51881 0.94773 0.91905 0.74464 0.10506 -0.04974 0.23618 1.17446 0.81413 0.77537 0.50319 0.91050 0.93136 0.72670 0.13910 0.15371 0.21174 0.50927 0.19676 0.51189 0.24450 0.51436 0.22701 0.47866 0.16474 0.48388 0.18026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O N N C C C C C C C C C H H H H H 0.070257 -0.208044 -0.145147 0.066308 -0.652680 0.451199 -0.244668 -0.123615 0.619864 0.167963 -0.702006 -0.279108 -0.168759 -0.340247 0.293977 0.243608 0.258637 0.356599 0.335862 0.00000 2.43362232e-01 1.98792443e+00 -3.16726730e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6186 5.0528 -0.0008 5.0905 -63.9359 -104.6101 -90.2839 -4.4222 -0.0009 -0.0007 22.3407 -18.3335 -4.0072 -4.4222 -0.0009 -0.0007 102.2385 71.1011 -0.0006 28.5829 42.1335 0.0598 33.1463 11.0986 -0.0006 -0.0066 -2304.9383 -1485.3077 -99.7936 -204.0471 0.0805 -165.0739 0.0434 0.1915 0.0561 -602.8653 -519.8065 -238.9743 0.0233 0.0532 -49.2333 0 -618.5216067 4.21E-9 2.009E-4 16.6097757,-13.6304884,-2.9792873,-3.2878051,-0.0006958,-0.0005047 C01 [X(C9H5Br1N2O2)] 0.2433622 1.9879244 -0.0003167 @ -0.000088427 -0.000103362 0.000005422 -0.000303416 -0.000354235 -0.000146254 0.000011367 0.000034182 -0.000126701 -0.000126085 -0.000046363 0.000000446 0.000365849 0.000024286 -0.000000023 0.000088214 -0.000338856 -0.000116614 0.000289639 0.000170909 -0.000119271 -0.000196665 0.000665070 0.000384391 0.000231954 -0.000299664 -0.000149546 0.000101423 -0.000520604 0.000336402 -0.000155047 0.000526776 -0.000093506 -0.000092434 0.000101302 -0.000005880 0.000144120 0.000036958 0.000010040 -0.000053778 -0.000126513 0.000010750 0.000012281 0.000003507 -0.000000172 0.000012500 0.000042819 -0.000000855 -0.000035575 0.000006636 -0.000004216 -0.000098113 0.000159514 0.000017488 -0.000107807 0.000017639 -0.000001901 248.01249999999987 AuxInfo=1/0/N:13,12,14,6,11,9,7,8,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:19BrO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s2s6;s5s8;s3s7;s1s9s10;s6;s12;s4s13;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000266923 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H5BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.01249999999987 0 1 AuxInfo=1/0/N:13,12,14,6,11,9,7,8,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:19BrO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s2s6;s5s8;s3s7;s1s9s10;s6;s12;s4s13;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24783.inp" -scrdir="/scratch/" chk=000266923-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 000266923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000597 0.000197 0.005195 0.001526 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.017866e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.9507594867 151 351 151 48 48 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.01249999999987 AuxInfo=1/0/N:13,12,14,6,11,9,7,8,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:19BrO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s2s6;s5s8;s3s7;s1s9s10;s6;s12;s4s13;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.286929 0.000000 3.115953 5.508827 0.000000 5.382556 4.862506 2.791885 0.000000 3.191720 2.687151 4.860726 5.650476 0.000000 4.847990 2.419186 3.713598 2.447394 3.759814 0.000000 4.334525 3.700573 2.433785 1.363129 4.287835 1.425832 0.000000 4.312579 1.272308 4.237416 3.793808 2.412434 1.479495 2.530650 0.000000 2.892596 2.397140 3.681764 4.288351 1.365749 2.559541 2.927112 1.505691 0.000000 2.922509 4.243683 1.265147 2.460933 3.807781 2.567837 1.527754 2.972333 2.529409 0.000000 1.948922 3.649821 2.407611 3.765968 2.454646 2.899242 2.540359 2.510100 1.391923 1.469876 0.000000 6.264881 2.883605 4.880180 2.846794 4.920664 1.416915 2.447392 2.508702 3.862681 3.857141 4.316157 0.000000 7.045304 4.288518 5.060727 2.452669 6.166856 2.430680 2.781878 3.789270 4.989605 4.309251 5.143835 1.407720 0.000000 6.622731 5.062956 4.156377 1.364923 6.422568 2.764904 2.333252 4.244140 5.110704 3.716455 4.873491 2.427284 1.416986 0.000000 6.867076 2.562588 5.841659 3.940786 5.023664 2.170071 3.436857 2.707101 4.201296 4.734696 4.940228 1.094348 2.196099 3.439121 0.000000 8.131600 4.988147 6.119448 3.427538 7.098991 3.435776 3.874586 4.690510 5.985112 5.401361 6.220196 2.186739 1.093743 2.181793 2.561176 0.000000 7.469199 6.146795 4.751313 2.086760 7.490266 3.860189 3.304753 5.339058 6.162846 4.547663 5.817292 3.429923 2.190344 1.095876 4.365756 2.526708 0.000000 4.213141 2.255727 5.715478 6.137134 1.022214 3.973794 4.788657 2.501111 2.050295 4.579615 3.343725 4.914887 6.260262 6.730664 4.791739 7.093631 7.822075 0.000000 2.755045 3.703860 5.053104 6.285560 1.018458 4.623167 4.943792 3.366862 2.082236 4.179025 2.716246 5.858866 7.051907 7.183043 6.021938 8.020050 8.222532 1.779544 0.000000 C9H5BrN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.01249999999987 AuxInfo=1/0/N:13,12,14,6,11,9,7,8,10,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:19BrO1O1N2NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s4s6;s2s6;s5s8;s3s7;s1s9s10;s6;s12;s4s13;s12;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.9875415 0.3524111 0.2597261 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= 4371 NPrTT= 22660 LenC2= 4122 LenP2D= 14648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.59D-04 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -618.305089829530 -618.274753101645 0.030336727885 -617.937816360354 0.336936741291 -618.289990776385 -0.352174416031 -618.472328579847 -0.182337803462 -618.490447289720 -0.018118709873 -618.517040361703 -0.026593071982 -618.521003201113 -0.003962839410 -618.521575798518 -0.000572597405 -618.521628953048 -0.000053154530 -618.521638538885 -0.000009585837 -618.521640944539 -0.000002405655 -618.521641360274 -0.000000415735 -618.521641496930 -0.000000136656 -618.521641517749 -0.000000020819 -618.521641518425 -0.000000000676 -618.521641518469 -0.000000000043 -618.521641518476 -0.000000000007 -618.521641518484 -0.000000000008 -618.521641518 19 6.068546052759e+02 -3.014170265306e+03 1.000843259025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699901. IVT= 89047 IEndB= 89047 NGot= 402653184 MDV= 336709112 LenX= 336709112 LenY= 336685870 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652839 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67616836. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 8.24D-15 1.67D-09 XBig12= 1.29D+03 2.35D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.24D-15 1.67D-09 XBig12= 3.67D+02 3.09D+00. 57 vectors produced by pass 2 Test12= 8.24D-15 1.67D-09 XBig12= 2.21D+00 2.09D-01. 57 vectors produced by pass 3 Test12= 8.24D-15 1.67D-09 XBig12= 1.76D-03 6.08D-03. 55 vectors produced by pass 4 Test12= 8.24D-15 1.67D-09 XBig12= 9.08D-07 1.06D-04. 16 vectors produced by pass 5 Test12= 8.24D-15 1.67D-09 XBig12= 9.48D-11 1.44D-06. 2 vectors produced by pass 6 Test12= 8.24D-15 1.67D-09 XBig12= 3.55D-14 3.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 302 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.850 0.576 170.361 0.008 0.006 47.991 384.901 57.582 602.782 0.031 0.039 71.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT782.100S Sat Mar 3 07:54:34 2018 -18.79831 -18.76477 -14.05352 -14.02838 -10.03238 -10.00708 -10.00286 -9.98204 -9.97785 -9.96882 -9.96051 -9.95503 -9.94813 -0.99338 -0.96061 -0.89736 -0.88847 -0.79193 -0.77256 -0.75145 -0.70568 -0.65371 -0.61587 -0.60326 -0.55884 -0.53592 -0.51312 -0.48016 -0.47292 -0.45889 -0.43029 -0.42809 -0.40881 -0.39147 -0.38482 -0.38463 -0.36989 -0.36809 -0.35616 -0.33061 -0.29028 -0.28238 -0.27185 -0.27177 -0.25573 -0.22560 -0.21776 -0.21661 -0.16016 -0.10423 -0.06930 -0.05903 -0.02746 0.01836 0.02562 0.04301 0.04812 0.07405 0.08914 0.10217 0.10392 0.11365 0.11971 0.14936 0.15570 0.16852 0.17491 0.18901 0.19969 0.22487 0.23018 0.23857 0.24041 0.26850 0.27621 0.29005 0.29478 0.29801 0.31093 0.31633 0.32679 0.33021 0.33903 0.34557 0.35359 0.37451 0.38935 0.39464 0.39642 0.40355 0.40712 0.41656 0.41889 0.42353 0.43375 0.45463 0.46744 0.48078 0.50271 0.50858 0.52720 0.54412 0.54569 0.55931 0.57220 0.59576 0.62962 0.63474 0.65830 0.69230 0.71282 0.75024 0.76149 0.79335 0.80231 0.81149 0.83208 0.85340 0.89195 0.91575 0.93508 0.95208 0.97049 1.01042 1.02431 1.05234 1.06979 1.10726 1.11417 1.13506 1.19708 1.23252 1.34371 1.41051 1.48388 1.65622 1.73065 7.81654 22.22387 22.42272 22.49932 22.54531 22.56101 22.61124 22.64735 22.69421 22.72774 31.45589 31.52025 41.50926 41.55678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O N N C C C C C C C C C H H H H H 0.070250 -0.208047 -0.145135 0.066411 -0.652658 0.451291 -0.245019 -0.123531 0.619659 0.167875 -0.701627 -0.279086 -0.168757 -0.340305 0.293939 0.243641 0.258644 0.356587 0.335868 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 N N C C C C C C C C C 0.070250 -0.208047 -0.145135 0.066411 0.039797 0.451291 -0.245019 -0.123531 0.619659 0.167875 -0.701627 0.014854 0.074884 -0.081661 0.00000 7.49228076e-01 1.85723706e+00 -1.06437781e-04 2.06849570e+02 5.76211902e-01 1.70361266e+02 8.22850542e-03 5.59408890e-03 4.79913084e+01 -0.0005 -0.0003 0.0002 2.8219 5.7072 9.3400 53.5057 81.9331 118.5021 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 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 53.5037 81.9227 118.5014 158.8232 168.3244 226.0704 264.7079 276.3570 343.6833 368.7124 399.0108 399.2378 432.4780 474.2052 522.9628 553.4356 597.9276 638.1771 641.3426 694.3333 696.7816 752.6442 763.2166 826.4098 835.0385 899.2518 965.9749 984.4296 1007.9697 1048.4853 1071.3790 1085.9983 1164.4908 1208.4485 1264.1399 1292.0079 1321.8107 1374.4266 1408.3820 1431.8558 1527.3303 1546.8190 1556.0082 1576.0508 1585.1172 1634.6273 3138.9812 3158.0731 3177.8273 3495.7367 3652.5053 10.8226 5.8972 7.1312 12.1312 6.5859 13.1134 6.0086 6.9602 4.2752 10.2363 4.3294 9.1282 4.2349 11.1998 1.8589 8.3031 1.9966 1.1282 7.3942 6.0633 3.7642 8.1801 5.9022 1.5976 5.4684 5.5096 1.5074 7.0848 1.4132 2.6483 2.6284 2.0243 1.9960 2.1189 4.2247 2.5700 10.6795 4.2043 2.7712 2.2955 5.3476 6.7225 5.2981 4.1548 2.3521 4.2587 1.0897 1.0910 1.1000 1.0454 1.1037 0.0183 0.0233 0.0590 0.1803 0.1099 0.3949 0.2481 0.3132 0.2975 0.8199 0.4061 0.8572 0.4667 1.4839 0.2995 1.4984 0.4206 0.2707 1.7919 1.7223 1.0768 2.7301 2.0256 0.6429 2.2466 2.6250 0.8287 4.0452 0.8460 1.7153 1.7776 1.4067 1.5948 1.8231 3.9777 2.5276 10.9936 4.6794 3.2386 2.7728 7.3498 9.4767 7.5578 6.0805 3.4821 6.7044 6.3260 6.4108 6.5450 7.5269 8.6755 5.1549 0.7126 4.9176 0.1412 0.3765 3.8923 2.0043 0.6781 1.1178 17.9709 0.0379 4.1323 1.9650 1.8663 42.1117 5.7358 76.9321 153.8468 7.2351 2.9120 53.5608 52.5934 3.0518 25.2881 17.5263 9.2093 1.4708 21.6650 1.3820 25.4732 15.3435 86.2203 2.2337 13.4001 108.3493 7.1416 0.1477 186.7129 21.1820 30.0843 37.5690 431.3899 91.7253 10.1508 28.6742 355.4373 10.8848 4.2607 17.5621 125.2595 57.6209 35 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.24 0.00 0.00 -0.55 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 -0.14 0.00 0.00 -0.06 0.00 0.00 -0.26 0.00 0.00 -0.06 0.00 0.00 0.13 0.00 0.00 0.29 0.00 0.00 0.24 0.00 0.00 0.15 0.00 0.00 0.44 0.00 0.00 0.36 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 0.08 0.00 0.00 -0.25 0.00 0.00 -0.36 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.23 0.00 0.00 0.14 0.00 0.00 -0.16 0.00 0.00 0.40 0.00 0.00 0.26 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 -0.44 0.00 0.00 0.04 0.00 0.00 0.38 0.00 0.00 -0.19 0.00 0.00 0.25 0.00 0.00 -0.26 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 0.00 -0.21 0.00 0.00 0.14 0.00 0.00 -0.40 0.00 0.00 -0.38 0.00 0.00 0.31 0.00 0.00 -0.18 0.00 0.00 -0.32 -0.11 0.21 0.00 -0.13 -0.12 0.00 0.17 -0.24 0.00 0.22 -0.01 0.00 -0.05 -0.27 0.00 0.01 -0.07 0.00 0.10 -0.10 0.00 -0.04 -0.14 0.00 0.00 -0.22 0.00 0.08 -0.22 0.00 0.03 -0.23 0.00 -0.02 0.07 0.00 0.08 0.17 0.00 0.20 0.13 0.00 -0.14 0.11 0.00 0.07 0.27 0.00 0.27 0.19 0.00 -0.09 -0.25 0.00 -0.04 -0.33 0.00 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.00 0.23 0.00 0.00 -0.05 0.00 0.00 0.17 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