Gaussian 09 GINC-KIMIK2021 CBGUSER 000257915 EM64L-G09RevD.01 22-Feb-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 331.9497999999998 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:24BrBrN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1s7;s2s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25495.inp" -scrdir="/scratch/" chk=000257915.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257915 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 0 0 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 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 11 12 4 5 6 7 9 8 10 11 17 12 18 13 19 14 20 15 16 15 21 16 22 23 24 1.9109 1.9109 1.2535 1.4443 1.4443 1.4077 1.4085 1.4077 1.4085 1.3939 1.094 1.3939 1.094 1.3959 1.0922 1.3959 1.0922 1.3976 1.3976 1.3996 1.0908 1.3996 1.0908 1.0914 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 1 1 7 2 2 8 9 9 15 10 10 16 11 11 13 12 12 14 3 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 15 15 15 16 16 16 5 6 7 9 9 8 10 10 11 17 17 12 18 18 13 19 19 14 20 20 7 15 15 8 16 16 15 21 21 16 22 22 13 23 23 14 24 24 117.8285 117.8284 124.7033 114.6525 120.6062 124.7029 114.6528 120.6063 118.4794 120.1311 121.3895 118.4794 120.1311 121.3895 119.4699 119.8592 120.6709 119.4698 119.8592 120.671 119.1089 119.1258 121.7653 119.1089 119.1258 121.7653 120.5947 119.7883 119.6168 120.5948 119.7883 119.6168 119.0834 120.8158 120.1008 119.0834 120.8158 120.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 3 3 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 1 1 7 7 2 2 8 8 9 9 21 21 10 10 22 22 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 5 5 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 7 9 8 10 11 17 11 17 13 19 13 19 12 18 12 18 14 20 14 20 1 15 1 15 2 16 2 16 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 24 -179.2018 19.1493 -163.0899 19.153 -163.0868 177.5808 -2.448 -0.0546 179.9166 -178.0966 1.9273 -0.2354 179.7885 177.5809 -2.448 -0.0539 179.9172 -178.0966 1.9273 -0.236 179.788 -179.8126 0.2427 0.2166 -179.7281 -179.8129 0.2424 0.2165 -179.7283 0.3455 -179.8089 -179.6786 0.167 0.3455 -179.8088 -179.6786 0.1671 179.919 -0.0249 -0.1364 179.9197 179.9187 -0.0253 -0.1366 179.9194 -0.1633 179.7809 179.9908 -0.0649 -0.163 179.7814 179.9911 -0.0645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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= 5505 LenP2D= 18415. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 8.28D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00728 0.01106 0.01815 0.01834 0.02000 0.02003 0.02045 0.02058 0.02081 0.02087 0.02096 0.02105 0.02107 0.02109 0.02117 0.02121 0.02125 0.02129 0.02147 0.02148 0.07748 0.15331 0.15946 0.16000 0.16000 0.16000 0.16000 0.16001 0.16017 0.17729 0.17878 0.21945 0.22000 0.23007 0.23404 0.23487 0.23507 0.24884 0.25000 0.25000 0.25000 0.25310 0.32716 0.34352 0.34367 0.34565 0.34568 0.34656 0.34667 0.34721 0.34746 0.39003 0.39132 0.41178 0.41755 0.41801 0.43132 0.44391 0.44786 0.45199 0.45652 0.46010 0.46273 0.46500 0.50378 0.73522 RFO step: Lambda=-2.19315096D-06. 1 2 0.00124613 0.00000054 0.00000066 0.00000059 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 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 3.71982 3.71982 2.46965 2.70866 2.70866 2.69429 2.68039 2.69429 2.68039 2.64572 2.06557 2.64572 2.06557 2.66500 2.06769 2.66500 2.06769 2.67557 2.67557 2.67260 2.06850 2.67260 2.06850 2.06647 2.06647 2.00388 2.00388 2.16737 2.01356 2.10225 2.16737 2.01356 2.10225 2.06560 2.07790 2.13968 2.06560 2.07790 2.13968 2.09141 2.06740 2.12437 2.09141 2.06741 2.12437 2.08030 2.07006 2.13283 2.08030 2.07006 2.13283 2.10194 2.09831 2.08294 2.10194 2.09831 2.08294 2.07234 2.10296 2.10788 2.07234 2.10296 2.10788 -3.14135 0.00159 -3.14021 0.00157 -3.14023 3.14114 -0.00068 -0.00023 3.14113 -3.14154 -0.00006 -0.00015 3.14133 3.14114 -0.00068 -0.00024 3.14113 -3.14153 -0.00006 -0.00014 3.14134 -3.14140 0.00045 0.00043 -3.14091 -3.14139 0.00045 0.00043 -3.14091 0.00033 -3.14105 -3.14115 0.00066 0.00032 -3.14106 -3.14115 0.00066 3.14158 -0.00009 -0.00027 3.14125 3.14157 -0.00009 -0.00027 3.14125 -0.00013 3.14154 3.14125 -0.00027 -0.00013 3.14154 3.14125 -0.00027 -0.00005 -0.00005 -0.00094 -0.00030 -0.00030 -0.00008 -0.00001 -0.00008 -0.00001 0.00006 0.00005 0.00006 0.00005 0.00003 0.00001 0.00003 0.00001 0.00003 0.00003 0.00005 0.00000 0.00005 0.00000 0.00003 0.00003 -0.00050 -0.00050 -0.00011 0.00006 0.00005 -0.00011 0.00006 0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00016 0.00016 0.00020 0.00007 0.00007 0.00003 -0.00005 0.00003 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00005 0.00002 0.00005 0.00002 0.00001 0.00001 0.00008 0.00002 0.00008 0.00002 0.00003 0.00003 -0.00040 -0.00040 -0.00025 0.00011 0.00013 -0.00025 0.00011 0.00013 -0.00009 0.00002 0.00006 -0.00009 0.00002 0.00006 -0.00010 -0.00002 0.00011 -0.00010 -0.00002 0.00011 -0.00006 0.00002 0.00004 -0.00006 0.00002 0.00004 0.00004 0.00007 -0.00011 0.00004 0.00007 -0.00011 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 0.00026 0.00161 0.00129 0.00161 0.00129 -0.00031 -0.00034 0.00002 -0.00001 0.00008 0.00002 -0.00023 -0.00029 -0.00031 -0.00034 0.00002 -0.00001 0.00008 0.00002 -0.00023 -0.00029 0.00042 0.00013 0.00045 0.00017 0.00042 0.00013 0.00045 0.00017 0.00028 0.00022 0.00034 0.00028 0.00028 0.00022 0.00034 0.00028 -0.00037 -0.00009 -0.00008 0.00019 -0.00036 -0.00009 -0.00008 0.00019 -0.00013 -0.00040 -0.00007 -0.00034 -0.00013 -0.00040 -0.00007 -0.00034 -0.00071 -0.00071 -0.00151 -0.00047 -0.00047 -0.00036 0.00007 -0.00036 0.00007 0.00019 0.00015 0.00019 0.00015 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00005 -0.00049 -0.00049 -0.00024 0.00027 -0.00004 -0.00024 0.00027 -0.00004 0.00031 0.00012 -0.00042 0.00030 0.00011 -0.00042 -0.00006 0.00015 -0.00009 -0.00006 0.00015 -0.00009 0.00022 0.00016 -0.00038 0.00022 0.00016 -0.00038 -0.00001 -0.00025 0.00026 -0.00001 -0.00025 0.00026 0.00018 -0.00011 -0.00007 0.00018 -0.00011 -0.00007 0.00002 -0.00100 -0.00099 -0.00100 -0.00099 0.00044 0.00057 0.00043 0.00056 -0.00008 0.00024 -0.00007 0.00025 0.00044 0.00057 0.00043 0.00056 -0.00008 0.00024 -0.00007 0.00025 -0.00045 -0.00056 -0.00058 -0.00068 -0.00045 -0.00055 -0.00058 -0.00068 -0.00019 -0.00054 -0.00052 -0.00087 -0.00019 -0.00054 -0.00052 -0.00087 0.00020 0.00014 0.00030 0.00024 0.00020 0.00014 0.00030 0.00024 0.00008 0.00014 0.00043 0.00049 0.00008 0.00014 0.00043 0.00049 -0.00055 -0.00055 -0.00131 -0.00040 -0.00040 -0.00034 0.00001 -0.00034 0.00001 0.00021 0.00015 0.00021 0.00015 0.00006 0.00002 0.00006 0.00002 0.00001 0.00001 0.00006 -0.00001 0.00006 -0.00001 0.00008 0.00008 -0.00088 -0.00088 -0.00048 0.00038 0.00010 -0.00048 0.00038 0.00010 0.00022 0.00014 -0.00036 0.00022 0.00014 -0.00035 -0.00015 0.00014 0.00002 -0.00015 0.00014 0.00002 0.00015 0.00018 -0.00034 0.00015 0.00018 -0.00034 0.00003 -0.00017 0.00015 0.00003 -0.00017 0.00015 0.00015 -0.00008 -0.00007 0.00015 -0.00008 -0.00007 0.00028 0.00061 0.00030 0.00061 0.00030 0.00013 0.00022 0.00046 0.00055 0.00000 0.00026 -0.00029 -0.00004 0.00013 0.00022 0.00046 0.00055 0.00000 0.00026 -0.00029 -0.00004 -0.00004 -0.00042 -0.00013 -0.00052 -0.00003 -0.00042 -0.00013 -0.00052 0.00008 -0.00032 -0.00018 -0.00059 0.00009 -0.00032 -0.00018 -0.00059 -0.00016 0.00005 0.00022 0.00043 -0.00017 0.00004 0.00022 0.00043 -0.00004 -0.00026 0.00036 0.00015 -0.00004 -0.00025 0.00036 0.00015 3.71927 3.71927 2.46834 2.70827 2.70827 2.69395 2.68040 2.69395 2.68040 2.64593 2.06572 2.64593 2.06572 2.66506 2.06771 2.66506 2.06771 2.67558 2.67558 2.67266 2.06849 2.67266 2.06849 2.06655 2.06655 2.00300 2.00300 2.16689 2.01395 2.10235 2.16689 2.01395 2.10235 2.06582 2.07803 2.13933 2.06582 2.07803 2.13933 2.09126 2.06754 2.12439 2.09126 2.06754 2.12439 2.08045 2.07025 2.13249 2.08045 2.07025 2.13249 2.10197 2.09813 2.08309 2.10197 2.09813 2.08309 2.07249 2.10288 2.10781 2.07249 2.10288 2.10781 -3.14107 0.00220 -3.13991 0.00218 -3.13993 3.14128 -0.00046 0.00022 -3.14151 -3.14154 0.00020 -0.00044 3.14130 3.14127 -0.00046 0.00022 -3.14151 -3.14153 0.00020 -0.00043 3.14130 -3.14144 0.00002 0.00030 -3.14143 -3.14143 0.00002 0.00030 -3.14143 0.00041 -3.14137 -3.14133 0.00007 0.00041 -3.14137 -3.14133 0.00007 3.14141 -0.00004 -0.00005 -3.14150 3.14141 -0.00005 -0.00005 -3.14150 -0.00017 3.14128 -3.14157 -0.00012 -0.00017 3.14128 -3.14157 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000945 0.000120 0.003500 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.542219e-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 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 11 12 4 5 6 7 9 8 10 11 17 12 18 13 19 14 20 15 16 15 21 16 22 23 24 1.9684 1.9684 1.3069 1.4334 1.4334 1.4258 1.4184 1.4258 1.4184 1.4001 1.0931 1.4001 1.0931 1.4103 1.0942 1.4103 1.0942 1.4158 1.4158 1.4143 1.0946 1.4143 1.0946 1.0935 1.0935 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 3 3 3 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 1 1 7 2 2 8 9 9 15 10 10 16 11 11 13 12 12 14 3 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 15 15 15 16 16 16 5 6 7 9 9 8 10 10 11 17 17 12 18 18 13 19 19 14 20 20 7 15 15 8 16 16 15 21 21 16 22 22 13 23 23 14 24 24 114.8138 114.8138 124.1812 115.3687 120.4502 124.1812 115.3687 120.4502 118.3503 119.0548 122.5949 118.3503 119.0548 122.5949 119.8289 118.4536 121.7175 119.8289 118.4536 121.7175 119.1922 118.6059 122.2019 119.1922 118.6059 122.2019 120.4324 120.2242 119.3435 120.4324 120.2242 119.3435 118.7364 120.4909 120.7727 118.7364 120.4909 120.7727 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 3 3 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 1 1 7 7 2 2 8 8 9 9 21 21 10 10 22 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 5 5 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 7 9 8 10 11 17 11 17 13 19 13 19 12 18 12 18 14 20 14 20 1 15 1 15 2 16 2 16 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 -179.9861 0.0911 -179.9207 0.09 -179.9219 179.9743 -0.0389 -0.0134 -180.0266 -179.9971 -0.0036 -0.0084 179.9852 179.9738 -0.039 -0.0137 -180.0265 -179.9965 -0.0032 -0.0079 179.9854 -179.9891 0.0255 0.0246 -179.9608 -179.9886 0.0255 0.0247 -179.9612 0.0189 -179.969 -179.9744 0.0377 0.0186 -179.9692 -179.9745 0.0377 179.9992 -0.005 -0.0153 -180.0195 179.9988 -0.0053 -0.0153 -180.0194 -0.0074 179.9968 -180.0194 -0.0153 -0.0073 179.9969 -180.0194 -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 0 331.9497999999998 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:24BrBrN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1s7;s2s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.702777 0.000000 5.386184 5.549093 0.000000 5.549103 5.386171 1.253474 0.000000 4.173529 6.943630 1.444292 2.312455 0.000000 6.943642 4.173522 2.312452 1.444290 3.646275 0.000000 2.861097 7.943836 2.526385 2.856269 1.407699 4.290381 0.000000 7.943841 2.861090 2.856267 2.526379 4.290377 1.407697 5.184591 0.000000 4.700355 7.462924 2.401414 3.525774 1.408470 4.699919 2.446288 5.075529 0.000000 7.462943 4.700348 3.525766 2.401413 4.699917 1.408467 5.075534 2.446286 5.856192 0.000000 1.910892 9.231065 3.767864 4.236254 2.407444 5.674035 1.393876 6.521266 2.789489 6.448007 0.000000 9.231074 1.910888 4.236246 3.767856 5.674028 2.407440 6.521266 1.393873 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10.297218 1.093527 7.665791 4.367020 8.157957 4.365331 10.554417 2.510210 11.386132 0.000000 0.8251014 0.0846378 0.0767636 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= 173 173 173 173 173 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 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= 5511 LenP2D= 18416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 8.07D-04 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -597.305339792080 -597.326621583033 -0.021281790953 -597.459745229013 -0.133123645981 -597.485053540919 -0.025308311906 -597.507630301495 -0.022576760575 -597.509719875461 -0.002089573967 -597.509810439919 -0.000090564457 -597.509820832879 -0.000010392960 -597.509821963576 -0.000001130697 -597.509822064692 -0.000000101116 -597.509822074350 -0.000000009658 -597.509822074401 -0.000000000051 -597.509822074438 -0.000000000037 -597.509822074442 -0.000000000004 -597.509822074 14 5.774139218008e+02 -3.110302675296e+03 1.069353677727e+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= 939524096 MDV= 812501965 LenX= 812501965 LenY= 812469840 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. 1.13794930e-04 3.79356561e-01 1.50986436e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008780904 -0.005634208 -0.017131762 0.008777719 -0.005653992 0.017129219 -0.025995902 0.001382793 0.047161672 0.025995924 0.001401141 -0.047160886 0.013989807 0.000054227 0.004515357 -0.013991131 0.000065748 -0.004514438 0.007282016 -0.002166716 -0.008786778 -0.007285575 -0.002168355 0.008785506 0.004420069 0.000845704 0.007186631 -0.004418699 0.000854249 -0.007186549 0.005109154 0.000956927 0.001792020 -0.005107107 0.000961408 -0.001791205 -0.005058705 0.003984789 0.008620413 0.005061428 0.003988595 -0.008618417 -0.013071479 0.000873401 0.001700821 0.013073531 0.000866526 -0.001700103 0.001416767 0.000248759 0.000953134 -0.001416944 0.000250536 -0.000952433 0.002881792 -0.000630440 0.000018475 -0.002882521 -0.000628092 -0.000020046 -0.002002542 0.000693901 0.001683731 0.002003416 0.000694160 -0.001683668 -0.001663851 -0.000619589 -0.000879536 0.001663736 -0.000621471 0.000878841 0.047161672 0.010633747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.518456374738 -597.518937931326 -0.000481556587 -597.518939635646 -0.000001704320 -597.518939688408 -0.000000052762 -597.518940280517 -0.000000592110 -597.518940291372 -0.000000010854 -597.518940292776 -0.000000001404 -597.518940292862 -0.000000000086 -597.518940292876 -0.000000000014 -597.518940292871 0.000000000005 -597.518940293 10 5.768628779831e+02 -3.100172390467e+03 1.064629391542e+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= 939524096 MDV= 812501965 LenX= 812501965 LenY= 812469840 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.058452 -14.058327 -9.978457 -9.978456 -9.960296 -9.960293 -9.939151 -9.939151 -9.934796 -9.934796 -9.933216 -9.933214 -9.931467 -9.931465 -0.961434 -0.823154 -0.811528 -0.772514 -0.757284 -0.736558 -0.697921 -0.690566 -0.686276 -0.640728 -0.583346 -0.568188 -0.551019 -0.525188 -0.493124 -0.473628 -0.457275 -0.444789 -0.425874 -0.410739 -0.405869 -0.400589 -0.392967 -0.391761 -0.365550 -0.362253 -0.344862 -0.343308 -0.341284 -0.328553 -0.321651 -0.296062 -0.283731 -0.265821 -0.261959 -0.261351 -0.237989 -0.234003 -0.225487 -0.198871 -0.136708 -0.062828 -0.061951 -0.056383 -0.054538 -0.052008 -0.024568 0.040627 0.041453 0.047067 0.049451 0.052336 0.054847 0.081576 0.089415 0.096227 0.105524 0.123887 0.124733 0.130381 0.133480 0.150357 0.152032 0.168829 0.170539 0.183567 0.191525 0.218306 0.226154 0.236881 0.246520 0.260231 0.265423 0.270678 0.275016 0.283936 0.297422 0.308028 0.317962 0.321764 0.330472 0.334520 0.338245 0.338303 0.342411 0.344853 0.351688 0.364738 0.373150 0.373696 0.379458 0.384873 0.387081 0.387410 0.393492 0.405550 0.406286 0.409021 0.414362 0.422086 0.431030 0.442054 0.447399 0.449237 0.467393 0.470212 0.482536 0.482569 0.523107 0.530824 0.555298 0.580576 0.582493 0.589734 0.591549 0.606050 0.617771 0.617801 0.629327 0.641581 0.672088 0.692702 0.724657 0.726462 0.738653 0.812419 0.900283 0.908661 0.909262 0.917947 0.936288 0.947402 0.956496 0.999350 1.005226 1.027298 1.052394 1.056744 1.125446 1.128520 1.209434 1.228033 1.248914 1.301208 1.427965 1.439230 1.462656 1.528946 7.459739 7.516045 22.248631 22.257034 22.506263 22.518932 22.528322 22.535661 22.615786 22.618484 22.651238 22.660357 22.745734 22.746861 31.458967 31.577362 22.046042 22.044629 15.957097 15.957185 15.954674 15.955080 15.955142 15.955223 15.955819 15.955826 15.953565 15.953709 15.954475 15.954747 2.093244 1.485540 1.390276 1.173745 0.936054 1.415507 1.693228 1.453274 1.454432 1.753754 1.545777 1.445364 1.579205 1.547724 1.164091 1.177457 1.435062 1.359361 1.445996 1.237704 1.312239 1.228061 1.139844 1.138463 0.944277 1.575175 1.429464 1.089887 1.508095 1.356383 1.515923 0.937964 0.912995 1.141201 0.755307 0.757069 1.132660 1.011743 1.243759 1.960923 1.714856 1.413096 1.418636 1.452762 1.471072 1.552899 1.788585 0.300766 0.288347 0.336154 0.277612 0.333084 0.314335 1.621932 1.792918 1.492155 1.250719 1.231625 1.209772 1.186271 1.269090 1.315821 1.429855 2.244423 1.362015 1.199643 1.015888 1.115840 1.360074 1.580225 1.936378 1.699693 1.278683 1.268708 1.106029 1.459256 1.264470 1.381943 1.334992 1.330162 1.401770 1.401292 1.345830 1.435813 1.644055 1.816897 1.767645 2.086036 1.518372 2.178541 1.486837 1.737547 1.508581 1.646291 2.093999 1.457405 2.118100 2.103138 2.345410 1.789132 1.780782 1.252006 2.391411 1.150984 1.867008 1.258706 1.356223 1.732212 2.000140 1.994653 2.182559 2.532092 2.048319 3.441436 1.976424 3.044001 2.092926 2.057887 2.050400 2.689460 1.831107 2.580414 2.040647 1.914583 1.938475 2.373719 2.923449 2.956418 2.825656 2.849927 2.821193 2.886077 2.778171 2.946717 2.986068 2.561057 3.059090 3.039582 2.560000 2.555263 2.617892 2.598362 2.649342 2.758969 2.870375 2.877213 4.066322 4.158112 3.369133 3.373720 57.403054 57.406998 57.399131 57.397348 57.406995 57.408554 57.391092 57.391359 57.397018 57.396439 57.381866 57.381311 80.093272 80.040803 5.768628779832D+02 PT1060.100S 2018-02-22T15:32:56.000+01:00 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 N N C C C C C C C C C C C C H H H H H H H H 0.022646 0.022646 -0.094801 -0.094804 0.200792 0.200800 -0.264413 -0.264418 -0.349312 -0.349316 -0.178080 -0.178079 -0.183986 -0.183986 -0.204127 -0.204128 0.288438 0.288437 0.262850 0.262851 0.242822 0.242822 0.257173 0.257173 0.00000 -9.96029 -9.93915 -9.93915 -9.93480 -9.93480 -9.93322 -9.93321 -9.93147 -9.93146 -0.96143 -0.82315 -0.81153 -0.77251 -0.75728 -0.73656 -0.69792 -0.69057 -0.68628 -0.64073 -0.58335 -0.56819 -0.55102 -0.52519 -0.49312 -0.47363 -0.45727 -0.44479 -0.42587 -0.41074 -0.40587 -0.40059 -0.39297 -0.39176 -0.36555 -0.36225 -0.34486 -0.34331 -0.34128 -0.32855 -0.32165 -0.29606 -0.28373 -0.26582 -0.26196 -0.26135 -0.23799 -0.23400 -0.22549 -0.19887 -0.13671 -0.06283 -0.06195 -0.05638 -0.05454 -0.05201 -0.02457 0.04063 0.04145 0.04707 0.04945 0.05234 0.05485 0.08158 0.08942 0.09623 0.10552 0.12389 0.12473 0.13038 0.13348 0.15036 0.15203 0.16883 0.17054 0.18357 0.19153 0.21831 0.22615 0.23688 0.24652 0.26023 0.26542 0.27068 0.27502 0.28394 0.29742 0.30803 0.31796 0.32176 0.33047 0.33452 0.33825 0.33830 0.34241 0.34485 0.35169 0.36474 0.37315 0.37370 0.37946 0.38487 0.38708 0.38741 0.39349 0.40555 0.40629 0.40902 0.41436 0.42209 0.43103 0.44205 0.44740 0.44924 0.46739 0.47021 0.48254 0.48257 0.52311 0.53082 0.55530 0.58058 0.58249 0.58973 0.59155 0.60605 0.61777 0.61780 0.62933 0.64158 0.67209 0.69270 0.72466 0.72646 0.73865 0.81242 0.90028 0.90866 0.90926 0.91795 0.93629 0.94740 0.95650 0.99935 1.00523 1.02730 1.05239 1.05674 1.12545 1.12852 1.20943 1.22803 1.24891 1.30121 1.42797 1.43923 1.46266 1.52895 7.45974 7.51604 22.24863 22.25703 22.50626 22.51893 22.52832 22.53566 22.61579 22.61848 22.65124 22.66036 22.74573 22.74686 31.45897 31.57736 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 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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 1.21488 0.78488 1.29526 1.35636 1.00629 0.47857 0.55730 0.24122 0.02556 0.02052 0.01037 1.21488 0.78488 1.29526 1.35636 1.00629 0.47857 0.55730 0.24122 0.02556 0.02052 0.01037 1.15996 0.82996 0.90306 0.85634 0.94095 0.79664 1.10029 0.08375 0.27448 0.16637 1.15996 0.82996 0.90306 0.85634 0.94095 0.79664 1.10029 0.08375 0.27448 0.16637 1.17443 0.81402 0.77403 0.33962 0.84546 0.79704 0.93107 0.00694 0.22425 -0.09774 1.17443 0.81402 0.77403 0.33962 0.84546 0.79704 0.93107 0.00694 0.22425 -0.09774 1.17436 0.81402 0.75563 0.53978 0.91860 0.75754 0.94524 -0.00282 0.19925 0.13808 1.17436 0.81402 0.75563 0.53978 0.91860 0.75754 0.94524 -0.00282 0.19925 0.13808 1.17441 0.81405 0.75779 0.55356 0.92409 0.73887 0.94164 0.04973 0.22660 0.15925 1.17441 0.81405 0.75779 0.55356 0.92409 0.73888 0.94164 0.04973 0.22660 0.15925 1.17455 0.81396 0.74976 0.66853 0.91798 0.81171 0.79069 -0.00811 0.27223 -0.02247 1.17455 0.81396 0.74976 0.66853 0.91798 0.81171 0.79069 -0.00811 0.27223 -0.02247 1.17441 0.81416 0.75815 0.51642 0.92533 0.75354 0.92749 0.01149 0.24197 0.06602 1.17441 0.81416 0.75815 0.51642 0.92533 0.75355 0.92749 0.01149 0.24197 0.06602 1.17442 0.81409 0.75941 0.53367 0.95147 0.75334 0.89813 0.16709 0.21835 -0.06470 1.17442 0.81409 0.75941 0.53367 0.95147 0.75334 0.89813 0.16709 0.21834 -0.06470 0.50516 0.19897 0.50516 0.19897 0.51078 0.22929 0.51078 0.22929 0.51384 0.24431 0.51384 0.24431 0.51158 0.23119 0.51158 0.23119 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 N N C C C C C C C C C C C C H H H H H H H H 0.008782 0.008782 -0.111793 -0.111794 0.190894 0.190894 -0.239680 -0.239680 -0.340008 -0.340008 -0.168826 -0.168825 -0.188987 -0.188987 -0.205266 -0.205267 0.295865 0.295865 0.259936 0.259936 0.241851 0.241851 0.257232 0.257232 0.00000 -7.88942036e-07 2.67446557e-03 1.78647233e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0068 0.0000 0.0068 -98.1657 -116.4473 -108.0813 0.0010 -18.0842 0.0027 9.3991 -8.8825 -0.5166 0.0010 -18.0842 0.0027 0.0725 -104.2776 -0.0011 0.0292 -29.1237 0.0086 0.0264 -32.2197 0.0012 -5.4711 -8070.6293 -202.5171 -2065.3553 1.6806 -1434.0022 1.9592 0.7837 -1126.5660 0.7000 -1581.1092 -1778.3434 -416.5221 0.3138 -367.7141 0.6122 0 -597.5189403 5.073E-9 1.403E-4 6.9879777,-6.6039342,-0.3840435,0.0007194,-13.4451386,0.0020184 C01 [X(C12H8Br2N2)] -0.0000008 0.0026745 0.0000018 @ 0.000013026 -0.000000453 0.000055671 -0.000013037 -0.000000586 -0.000055697 0.000561792 0.000009824 -0.000471301 -0.000561500 0.000009816 0.000471261 0.000214806 -0.000011791 -0.000124553 -0.000215172 -0.000011743 0.000124702 0.000114155 0.000013149 0.000195935 -0.000114168 0.000013272 -0.000195918 0.000040195 -0.000017191 0.000034136 -0.000040090 -0.000017151 -0.000034244 -0.000103094 0.000021911 -0.000173609 0.000103140 0.000021525 0.000173693 -0.000033985 0.000015194 0.000003665 0.000033967 0.000015169 -0.000003727 0.000046840 -0.000000715 0.000025732 -0.000046809 -0.000000788 -0.000025710 0.000008458 -0.000020715 -0.000049298 -0.000008507 -0.000020783 0.000049270 0.000013798 0.000011883 0.000015400 -0.000013819 0.000011958 -0.000015393 0.000025179 -0.000016671 0.000022488 -0.000025168 -0.000016630 -0.000022497 -0.000025894 -0.000004233 0.000001404 0.000025887 -0.000004251 -0.000001408 331.9497999999998 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:24BrBrN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1s7;s2s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000257915 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8Br2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.9497999999998 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:24BrBrN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1s7;s2s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25962.inp" -scrdir="/scratch/" chk=000257915-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257915 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 0 0 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| 0.000559 0.000151 0.009881 0.003947 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.564623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.1611756386 178 406 178 54 54 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 0 331.9497999999998 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:24BrBrN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1s7;s2s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.870091 0.000000 5.444851 5.503370 0.000000 5.503368 5.444851 1.306882 0.000000 4.250208 6.895691 1.433362 2.309707 0.000000 6.895689 4.250208 2.309707 1.433362 3.615330 0.000000 2.919467 7.989364 2.526571 2.782835 1.425755 4.216194 0.000000 7.989364 2.919466 2.782836 2.526572 4.216195 1.425755 5.152429 0.000000 4.777801 7.348647 2.410082 3.577137 1.418401 4.719521 2.468681 4.992979 0.000000 7.348645 4.777801 3.577137 2.410083 4.719521 1.418402 4.992977 2.468682 5.958260 0.000000 1.968443 9.275838 3.772572 4.178296 2.426666 5.610978 1.400055 6.492310 2.809432 6.379187 0.000000 9.275837 1.968443 4.178297 3.772572 5.610980 2.426666 6.492309 1.400056 6.379188 2.809432 7.853213 0.000000 4.247541 8.752689 3.717238 4.754756 2.447579 6.009680 2.842441 6.384819 1.410258 7.164719 2.435210 7.776752 0.000000 8.752686 4.247541 4.754757 3.717238 6.009681 2.447580 6.384818 2.842442 7.164719 1.410258 7.776750 2.435210 8.434642 0.000000 2.923720 9.640429 4.262352 5.009274 2.832170 6.396922 2.465258 7.042924 2.451433 7.358493 1.415848 8.440283 1.414279 8.716531 0.000000 9.640427 2.923720 5.009274 4.262352 6.396923 2.832170 7.042923 2.465258 7.358493 2.451433 8.440281 1.415848 8.716532 1.414279 9.209398 0.000000 3.054911 7.922132 2.771454 2.487214 2.177438 3.848024 1.093055 5.009212 3.450030 4.342922 2.191733 6.248679 3.935222 5.753161 3.466434 6.588137 0.000000 7.922134 3.054910 2.487217 2.771456 3.848027 2.177438 5.009213 1.093054 4.342925 3.450030 6.248681 2.191733 5.753164 3.935222 6.588140 3.466433 5.101611 0.000000 5.871652 6.737184 2.575464 3.873926 2.165165 4.757490 3.447987 4.708666 1.094172 6.110610 3.903213 6.032231 2.192833 7.179792 3.453023 7.160273 4.334170 3.874867 0.000000 6.737180 5.871653 3.873926 2.575464 4.757490 2.165166 4.708664 3.447988 6.110610 1.094172 6.032228 3.903214 7.179791 2.192833 7.160271 3.453023 3.874863 4.334172 6.447687 0.000000 5.095056 9.273341 4.586846 5.717485 3.442092 6.896530 3.937011 7.116782 2.177406 8.116905 3.427105 8.483297 1.094601 9.340678 2.171540 9.516605 5.029821 6.370951 2.536549 8.199210 0.000000 9.273337 5.095056 5.717485 4.586846 6.896530 3.442093 7.116780 3.937011 8.116905 2.177405 8.483294 3.427105 9.340677 1.094600 9.516603 2.171540 6.370947 5.029821 8.199211 2.536548 10.283462 0.000000 3.017296 10.714356 5.355744 6.082102 3.925659 7.479739 3.450379 8.135764 3.445594 8.408348 2.184403 9.533461 2.185983 9.778296 1.093527 10.297218 4.367020 7.665793 4.365331 8.157955 2.510210 10.554414 0.000000 10.714355 3.017297 6.082104 5.355745 7.479741 3.925660 8.135764 3.450380 8.408350 3.445594 9.533461 2.184403 9.778298 2.185984 10.297219 1.093528 7.665791 4.367020 8.157958 4.365331 10.554417 2.510210 11.386133 0.000000 C12H8Br2N2 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 0 331.9497999999998 AuxInfo=1/0/N:13,14,15,16,9,10,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:24BrBrN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5;s6;s5;s6;s1s7;s2s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8251014 0.0846378 0.0767636 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= 5511 LenP2D= 18416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 8.07D-04 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -597.329070203028 -597.336557783807 -0.007487580780 -597.467480226019 -0.130922442212 -597.477918362889 -0.010438136869 -597.516377668756 -0.038459305867 -597.518768448882 -0.002390780126 -597.518942048201 -0.000173599319 -597.518954203248 -0.000012155047 -597.518955626016 -0.000001422768 -597.518955778243 -0.000000152228 -597.518955795207 -0.000000016963 -597.518955795234 -0.000000000027 -597.518955795292 -0.000000000058 -597.518955795300 -0.000000000008 -597.518955795 14 5.768625535459e+02 -3.100171703137e+03 1.064629018158e+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= 939524096 MDV= 812501677 LenX= 812501677 LenY= 812469552 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= 939523674 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781370. 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. 74 vectors produced by pass 0 Test12= 8.93D-15 1.33D-09 XBig12= 1.23D+03 2.70D+01. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.93D-15 1.33D-09 XBig12= 1.49D+02 3.57D+00. 72 vectors produced by pass 2 Test12= 8.93D-15 1.33D-09 XBig12= 1.14D+00 1.77D-01. 72 vectors produced by pass 3 Test12= 8.93D-15 1.33D-09 XBig12= 9.75D-04 4.17D-03. 67 vectors produced by pass 4 Test12= 8.93D-15 1.33D-09 XBig12= 1.68D-07 4.92D-05. 15 vectors produced by pass 5 Test12= 8.93D-15 1.33D-09 XBig12= 3.55D-11 6.72D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.33D-09 XBig12= 5.81D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 374 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.795 27.057 209.359 0.005 -0.002 60.341 672.824 87.407 475.025 0.000 0.000 87.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1197.700S 2018-02-22T15:38:03.000+01:00 -14.05846 -14.05833 -9.97846 -9.97846 -9.96031 -9.96030 -9.93916 -9.93916 -9.93481 -9.93481 -9.93322 -9.93322 -9.93148 -9.93148 -0.96144 -0.82316 -0.81153 -0.77252 -0.75729 -0.73656 -0.69792 -0.69057 -0.68628 -0.64073 -0.58335 -0.56819 -0.55102 -0.52519 -0.49313 -0.47363 -0.45728 -0.44479 -0.42588 -0.41074 -0.40587 -0.40060 -0.39297 -0.39177 -0.36556 -0.36226 -0.34487 -0.34332 -0.34129 -0.32856 -0.32165 -0.29606 -0.28373 -0.26582 -0.26196 -0.26135 -0.23799 -0.23400 -0.22548 -0.19887 -0.13671 -0.06283 -0.06196 -0.05639 -0.05455 -0.05201 -0.02457 0.04064 0.04147 0.04711 0.04950 0.05232 0.05484 0.08158 0.08942 0.09621 0.10551 0.12388 0.12472 0.13037 0.13346 0.15035 0.15199 0.16882 0.17053 0.18356 0.19152 0.21826 0.22614 0.23687 0.24650 0.26021 0.26527 0.27053 0.27502 0.28392 0.29738 0.30803 0.31790 0.32175 0.33045 0.33453 0.33823 0.33824 0.34242 0.34485 0.35167 0.36470 0.37313 0.37368 0.37943 0.38489 0.38706 0.38734 0.39347 0.40550 0.40626 0.40901 0.41431 0.42198 0.43102 0.44206 0.44737 0.44925 0.46740 0.47019 0.48250 0.48256 0.52310 0.53080 0.55531 0.58059 0.58250 0.58973 0.59158 0.60607 0.61777 0.61780 0.62940 0.64158 0.67217 0.69268 0.72466 0.72650 0.73864 0.81242 0.90028 0.90867 0.90926 0.91795 0.93628 0.94735 0.95644 0.99935 1.00519 1.02732 1.05236 1.05672 1.12539 1.12850 1.20944 1.22804 1.24887 1.30118 1.42796 1.43925 1.46267 1.52894 7.45973 7.51604 22.24862 22.25703 22.50625 22.51892 22.52832 22.53565 22.61578 22.61848 22.65123 22.66035 22.74573 22.74685 31.45896 31.57736 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 N N C C C C C C C C C C C C H H H H H H H H 0.008791 0.008791 -0.111719 -0.111719 0.190781 0.190780 -0.239560 -0.239560 -0.340179 -0.340179 -0.168778 -0.168778 -0.189008 -0.189008 -0.205265 -0.205265 0.295865 0.295865 0.259968 0.259968 0.241869 0.241869 0.257236 0.257236 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 N N C C C C C C C C C C C C 0.008791 0.008791 -0.111719 -0.111719 0.190781 0.190780 0.056305 0.056305 -0.080211 -0.080211 -0.168778 -0.168778 0.052861 0.052861 0.051971 0.051971 0.00000 -5.15265235e-07 -6.44402291e-07 2.67521800e-03 3.82794813e+02 2.70568817e+01 2.09359388e+02 4.90365520e-03 -2.11053415e-03 6.03410009e+01 -3.2625 -0.0002 0.0004 0.0008 5.5571 7.5769 11.3443 43.5384 60.0285 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 11.3443 43.5384 60.0285 84.1835 125.5090 150.6912 164.6963 222.2597 255.5829 263.2885 289.4334 298.3682 299.9934 335.5565 436.1698 442.1900 516.8370 536.4668 540.1380 588.5111 632.8789 653.4325 677.4441 692.0597 694.2757 795.4886 801.1518 848.5375 914.2226 914.9920 915.7774 928.6645 936.8020 978.6524 979.1594 988.0277 988.0804 1051.0891 1051.1835 1083.2318 1089.4886 1138.4887 1163.2068 1176.7935 1202.6452 1271.4929 1281.7542 1362.2512 1374.3578 1380.3196 1412.2525 1417.2599 1443.9299 1448.4179 1558.1761 1560.7722 1592.3829 1592.8788 3148.8763 3148.9364 3169.2031 3169.2656 3177.6086 3177.8977 3181.4274 3181.5383 10.8317 10.5530 5.0505 24.5930 5.7377 5.5723 5.1325 7.6267 7.8104 6.2357 10.5359 8.2552 5.0340 4.7705 3.0984 3.2341 7.2183 7.2019 5.3815 5.3257 7.1730 7.6182 2.2616 8.0629 2.0464 1.4035 1.4675 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