Gaussian 09 GINC-KIMIK2109 CBGUSER 000154083 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 559.6478 0 1 AuxInfo=1/0/N:17,12,16,13,14,18,15,11,9,10,8,7,5,4,3,1,2,6/E:(4,5)(9,10)(16,17)/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/rA:23BrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s1s7;s2s7;s3s8;s8;s9;s10;s4s13s14;s11;s12;s5s16s17;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29242.inp" -scrdir="/scratch/" chk=000154083.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 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 3 3 3 3 3 0 0 0 0 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 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 1 2 3 4 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 14 16 16 17 17 9 10 11 15 18 7 8 9 10 11 12 13 14 16 17 19 15 20 15 21 18 22 18 23 1.8958 1.8961 1.8955 1.8901 1.8901 1.3838 1.3631 1.3857 1.3859 1.3949 1.3948 1.3949 1.3948 1.3948 1.3949 1.0844 1.3949 1.0879 1.3948 1.0878 1.395 1.0878 1.3947 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 9 6 6 11 1 1 7 2 2 7 3 3 8 8 8 17 9 9 15 10 10 15 4 4 13 11 11 18 12 12 18 5 5 16 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 17 17 17 18 18 18 8 9 10 10 11 12 12 7 13 13 7 14 14 8 16 16 17 19 19 15 20 20 15 21 21 13 14 14 18 22 22 18 23 23 16 17 17 117.6197 119.3644 119.3144 121.3211 121.4507 118.5504 119.9989 121.9648 118.6923 119.3429 121.9606 118.7034 119.336 121.1449 118.8538 120.0013 120.0031 124.8359 115.161 119.9956 120.1149 119.8895 120.0012 120.1086 119.8903 120.0069 119.9899 120.0032 119.9921 120.1058 119.902 119.9948 119.1473 120.8579 120.0308 119.9595 120.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 6 6 10 10 6 6 9 9 6 6 12 12 6 6 11 11 1 1 7 7 2 2 7 7 3 3 8 8 8 8 19 19 9 9 20 20 10 10 21 21 11 11 22 22 12 12 23 23 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 16 16 16 16 17 17 17 17 7 7 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 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 9 10 11 12 1 13 1 13 2 14 2 14 3 16 3 16 17 19 17 19 15 20 15 20 15 21 15 21 18 22 18 22 18 23 18 23 4 14 4 14 4 13 4 13 5 17 5 17 5 16 5 16 89.9944 -89.9331 179.9995 0.0314 0.0776 -179.9377 -179.9964 -0.0117 -0.1232 179.9419 179.9507 0.0159 0.0281 -179.9819 179.9957 -0.0142 179.978 -0.0377 0.0095 179.9938 179.9846 -0.018 -0.0006 179.9967 -179.9448 0.0445 -0.0078 179.9815 179.9998 -0.0017 0.0095 -179.992 0.0 179.9974 -179.9857 0.0116 -179.969 0.0085 0.0337 -179.9889 179.9732 -0.0042 -0.0161 -179.9935 179.9953 0.0 -0.0032 -179.9985 179.9999 -0.0047 0.0026 179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 6441 NPrTT= 30946 LenC2= 6150 LenP2D= 20648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 4.89D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01906 0.02149 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02180 0.02182 0.02223 0.02237 0.02245 0.02319 0.13872 0.16000 0.16000 0.16005 0.16060 0.17518 0.18450 0.18587 0.18711 0.18752 0.21353 0.22433 0.23496 0.23507 0.24349 0.24817 0.24893 0.24999 0.24999 0.25000 0.25000 0.25007 0.25226 0.29817 0.35034 0.35061 0.35067 0.35151 0.35605 0.42279 0.42696 0.42766 0.43084 0.46110 0.46474 0.46482 0.46487 0.46622 0.46906 0.47623 0.47848 0.48735 0.55753 RFO step: Lambda=-8.27074867D-06. 1 2 3 0.00301744 0.00000392 0.00000000 0.00000215 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.67327 3.67324 3.67967 3.69322 3.70307 2.65421 2.66483 2.68109 2.68111 2.67674 2.66947 2.66554 2.66553 2.66270 2.66657 2.06867 2.66552 2.06415 2.66554 2.06416 2.66717 2.06510 2.66281 2.06615 2.09254 2.10398 2.10393 2.06919 2.04026 2.15466 2.08827 2.08453 2.08204 2.11657 2.08453 2.08206 2.11656 2.09536 2.08512 2.10270 2.10113 2.09217 2.08989 2.06808 2.10138 2.11371 2.06809 2.10140 2.11369 2.07767 2.07768 2.12783 2.07753 2.09326 2.11240 2.07992 2.09484 2.10842 2.07716 2.08920 2.11682 1.63077 -1.63094 3.14121 -0.00039 -0.09978 3.03293 -3.12361 0.00909 0.09987 -3.03292 3.12371 -0.00908 0.00003 -3.14152 -3.14155 0.00008 3.14152 -0.00011 -0.00008 3.14148 3.13044 -0.00596 -0.00228 -3.13868 -3.13055 0.00591 0.00226 3.13872 -3.14159 -0.00003 -0.00003 3.14153 0.00003 -3.14154 -3.14152 0.00009 3.14044 -0.00488 -0.00639 3.13147 -3.14043 0.00489 0.00633 -3.13153 3.14152 -0.00001 -0.00004 -3.14157 -3.14152 0.00001 0.00005 3.14158 0.00001 0.00001 -0.00037 -0.00010 -0.00009 -0.00045 0.00145 -0.00044 -0.00044 -0.00048 -0.00024 -0.00024 -0.00024 0.00006 -0.00023 -0.00017 -0.00030 -0.00017 -0.00031 -0.00017 -0.00029 -0.00018 -0.00040 -0.00018 -0.00036 0.00005 0.00005 -0.00010 0.00008 -0.00044 0.00036 0.00003 -0.00015 0.00012 0.00003 -0.00015 0.00012 0.00021 0.00004 -0.00025 -0.00015 0.00021 -0.00005 -0.00008 0.00006 0.00002 -0.00008 0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00009 0.00017 -0.00008 -0.00010 0.00011 -0.00001 -0.00014 -0.00011 0.00024 -0.00003 0.00004 0.00000 0.00000 0.00006 0.00003 -0.00002 -0.00004 -0.00006 -0.00003 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00014 -0.00080 0.00041 0.00032 -0.00007 0.00147 -0.00015 -0.00016 -0.00037 -0.00032 -0.00045 -0.00045 -0.00026 -0.00027 -0.00017 -0.00052 -0.00026 -0.00053 -0.00026 -0.00030 -0.00024 -0.00081 -0.00019 -0.00147 0.00050 0.00050 -0.00107 -0.00025 -0.00003 0.00028 -0.00095 0.00002 0.00094 -0.00095 0.00002 0.00094 -0.00023 0.00015 0.00007 -0.00003 -0.00150 0.00153 -0.00092 0.00036 0.00056 -0.00092 0.00036 0.00056 -0.00052 -0.00051 0.00103 -0.00089 0.00054 0.00034 -0.00068 0.00074 -0.00006 -0.00072 -0.00053 0.00124 0.00041 -0.00042 -0.00002 -0.00002 -0.00197 -0.00086 -0.00125 -0.00015 0.00198 0.00087 0.00126 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00081 0.00084 -0.00029 -0.00025 -0.00083 -0.00085 0.00027 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00017 0.00072 0.00014 0.00068 -0.00016 -0.00071 -0.00014 -0.00069 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00045 0.00046 -0.00113 -0.00027 -0.00009 -0.00088 0.00233 -0.00066 -0.00066 -0.00069 -0.00025 -0.00012 -0.00012 0.00045 -0.00024 -0.00029 -0.00018 -0.00032 -0.00019 -0.00032 -0.00033 -0.00034 -0.00022 -0.00038 -0.00049 0.00008 0.00008 0.00016 0.00022 -0.00169 0.00146 0.00067 -0.00062 -0.00006 0.00067 -0.00063 -0.00006 0.00106 0.00009 -0.00115 -0.00076 0.00199 -0.00123 0.00020 0.00007 -0.00027 0.00020 0.00007 -0.00026 0.00020 0.00021 -0.00042 0.00017 0.00066 -0.00083 -0.00004 0.00016 -0.00012 -0.00020 -0.00013 0.00032 -0.00153 0.00166 0.00000 -0.00001 0.00349 0.00122 0.00037 -0.00189 -0.00351 -0.00124 -0.00039 0.00188 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00118 -0.00076 0.00107 0.00150 0.00121 0.00075 -0.00105 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00171 -0.00020 0.00128 -0.00063 -0.00172 0.00019 -0.00125 0.00065 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00059 0.00060 -0.00193 0.00014 0.00023 -0.00095 0.00381 -0.00081 -0.00082 -0.00106 -0.00057 -0.00058 -0.00057 0.00020 -0.00051 -0.00046 -0.00070 -0.00058 -0.00072 -0.00058 -0.00063 -0.00058 -0.00103 -0.00057 -0.00195 0.00058 0.00058 -0.00091 -0.00002 -0.00172 0.00174 -0.00028 -0.00060 0.00088 -0.00028 -0.00061 0.00088 0.00083 0.00024 -0.00108 -0.00079 0.00049 0.00030 -0.00072 0.00044 0.00028 -0.00072 0.00043 0.00029 -0.00031 -0.00031 0.00061 -0.00072 0.00120 -0.00048 -0.00072 0.00091 -0.00018 -0.00091 -0.00065 0.00157 -0.00111 0.00124 -0.00002 -0.00003 0.00152 0.00036 -0.00088 -0.00204 -0.00153 -0.00037 0.00087 0.00203 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00037 0.00009 0.00079 0.00124 0.00038 -0.00010 -0.00078 -0.00126 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00188 0.00052 0.00142 0.00006 -0.00188 -0.00052 -0.00139 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 3.67386 3.67385 3.67774 3.69336 3.70330 2.65326 2.66864 2.68028 2.68028 2.67568 2.66890 2.66497 2.66497 2.66289 2.66606 2.06820 2.66482 2.06358 2.66482 2.06358 2.66655 2.06452 2.66178 2.06558 2.09058 2.10456 2.10450 2.06827 2.04024 2.15294 2.09001 2.08425 2.08144 2.11745 2.08425 2.08145 2.11744 2.09620 2.08536 2.10162 2.10034 2.09266 2.09018 2.06736 2.10182 2.11399 2.06737 2.10182 2.11398 2.07735 2.07738 2.12845 2.07681 2.09446 2.11192 2.07919 2.09575 2.10824 2.07624 2.08855 2.11839 1.62965 -1.62970 3.14120 -0.00042 -0.09826 3.03329 -3.12449 0.00705 0.09835 -3.03329 3.12458 -0.00705 0.00002 -3.14154 -3.14156 0.00007 3.14154 -0.00009 -0.00007 3.14149 3.13007 -0.00587 -0.00149 -3.13743 -3.13017 0.00581 0.00148 3.13746 -3.14158 -0.00003 -0.00003 3.14153 0.00003 -3.14154 -3.14153 0.00008 -3.14087 -0.00437 -0.00497 3.13153 3.14088 0.00437 0.00494 -3.13157 3.14153 -0.00002 -0.00002 -3.14157 -3.14153 0.00002 0.00004 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001448 0.000206 0.009820 0.003019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.635441e-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 1 2 3 4 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 14 16 16 17 17 9 10 11 15 18 7 8 9 10 11 12 13 14 16 17 19 15 20 15 21 18 22 18 23 1.9438 1.9438 1.9472 1.9544 1.9596 1.4045 1.4102 1.4188 1.4188 1.4165 1.4126 1.4105 1.4105 1.409 1.4111 1.0947 1.4105 1.0923 1.4105 1.0923 1.4114 1.0928 1.4091 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0014|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002 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 7 6 6 9 6 6 11 1 1 7 2 2 7 3 3 8 8 8 17 9 9 15 10 10 15 4 4 13 11 11 18 12 12 18 5 5 16 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 17 17 17 18 18 18 8 9 10 10 11 12 12 7 13 13 7 14 14 8 16 16 17 19 19 15 20 20 15 21 21 13 14 14 18 22 22 18 23 23 16 17 17 119.8936 120.5491 120.546 118.5557 116.8982 123.4528 119.649 119.435 119.2923 121.2707 119.4349 119.2932 121.27 120.0555 119.4687 120.4758 120.386 119.8724 119.7416 118.4923 120.4003 121.1067 118.4929 120.4011 121.1054 119.0415 119.0425 121.9157 119.0336 119.9347 121.0316 119.1706 120.0257 120.8037 119.0124 119.7026 121.285 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 8 8 7 7 6 6 10 10 6 6 9 9 6 6 12 12 6 6 11 11 1 1 7 7 2 2 7 7 3 3 8 8 8 8 19 19 9 9 20 20 10 10 21 21 11 11 22 22 12 12 23 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 16 16 16 16 17 17 17 7 7 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 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 9 10 11 12 1 13 1 13 2 14 2 14 3 16 3 16 17 19 17 19 15 20 15 20 15 21 15 21 18 22 18 22 18 23 18 23 4 14 4 14 4 13 4 13 5 17 5 17 5 16 5 93.436 -93.4459 179.9783 -0.0221 -5.7169 173.774 -178.9698 0.5211 5.7224 -173.7736 178.9755 -0.5205 0.0019 -179.9959 -179.9977 0.0045 179.9959 -0.0061 -0.0046 179.9935 179.3609 -0.3413 -0.1307 -179.8328 -179.3671 0.3389 0.1296 179.8356 -179.9997 -0.0015 -0.0019 179.9963 0.002 -179.9968 -179.9961 0.0052 -180.0663 -0.2797 -0.3663 179.4203 180.0668 0.2802 0.3629 -179.4236 179.9961 -0.0007 -0.0021 -179.9989 -179.9961 0.0007 0.0026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 559.6478 AuxInfo=1/0/N:17,12,16,13,14,18,15,11,9,10,8,7,5,4,3,1,2,6/E:(4,5)(9,10)(16,17)/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/rA:23BrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s1s7;s2s7;s3s8;s8;s9;s10;s4s13s14;s11;s12;s5s16s17;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.742146 0.000000 5.146109 5.144922 0.000000 5.672993 5.672987 9.159044 0.000000 7.234137 7.230148 5.675817 10.276034 0.000000 3.094156 3.093257 3.120484 6.045198 6.042486 0.000000 2.880234 2.880535 4.501140 4.661406 6.773779 1.383792 0.000000 3.590884 3.589044 2.876393 6.784842 4.679755 1.363077 2.349843 0.000000 1.895845 4.179512 5.318436 4.161691 7.304050 2.390702 1.385663 3.190737 0.000000 4.179384 1.896062 5.318086 4.161497 7.302058 2.390257 1.385856 3.189725 2.416022 0.000000 4.476190 4.473843 1.895468 8.172572 4.161872 2.405818 3.647422 1.394927 4.455799 4.454741 0.000000 3.856660 3.853938 4.177500 6.356106 4.161107 2.370843 2.671238 1.394835 3.277288 3.275577 2.415992 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1.947199 8.427700 4.237076 2.408794 3.704439 1.416469 4.580901 4.580654 0.000000 4.019304 4.020113 4.247009 6.882777 4.245160 2.486021 2.889155 1.412622 3.584467 3.584900 2.445721 0.000000 2.907062 4.773190 6.659594 2.913003 8.821865 3.744794 2.465802 4.634137 1.410545 2.829472 5.936862 4.659364 0.000000 4.773187 2.907057 6.659141 2.913028 8.821824 3.744762 2.465793 4.634161 2.829455 1.410539 5.936663 4.659698 2.466360 0.000000 4.221572 4.221581 7.222211 1.954369 9.315779 4.220374 2.820017 5.135319 2.424353 2.424367 6.485503 5.088928 1.410530 1.410544 0.000000 5.505921 5.505324 2.911438 9.466966 2.918016 3.711928 4.886918 2.452811 5.695348 5.695133 1.409040 2.829933 7.013637 7.013456 7.563728 0.000000 5.092373 5.092937 4.774317 8.115883 2.926069 3.763250 4.299484 2.450146 4.926224 4.926523 2.827121 1.411087 5.966345 5.966593 6.401288 2.458289 0.000000 5.731766 5.731690 4.230286 9.314292 1.959580 4.221062 5.107885 2.812458 5.821350 5.821361 2.430600 2.432080 7.010144 7.010151 7.511750 1.411408 1.409096 0.000000 3.868923 3.870525 5.101621 5.943013 5.099029 2.744640 2.574827 2.175836 3.092317 3.093222 3.438238 1.094690 3.920480 3.921201 4.251541 3.924623 2.173048 3.425037 0.000000 3.010085 5.865436 7.409604 3.024163 9.454818 4.625346 3.454236 5.454073 2.177639 3.921758 6.711180 5.425980 1.092303 3.456747 2.185109 7.743459 6.655534 7.703998 4.682531 0.000000 5.865437 3.010107 7.408915 3.024178 9.454745 4.625323 3.454240 5.454120 3.921746 2.177646 6.710886 5.426482 3.456740 1.092307 2.185111 7.743180 6.655919 7.704009 4.683583 4.361060 0.000000 6.328002 6.327060 3.006872 10.497213 3.026664 4.579674 5.843022 3.441360 6.652834 6.652480 2.171720 3.922725 8.003748 8.003445 8.576553 1.092802 3.450701 2.185526 5.017414 8.717941 8.717463 0.000000 5.683364 5.684245 5.867675 8.254322 3.037365 4.655544 4.960099 3.439710 5.459890 5.460337 3.920478 2.174999 6.324710 6.325101 6.695052 3.450040 1.093357 2.181492 2.501258 6.948085 6.948697 4.356785 0.000000 0.1842260 0.0644551 0.0637612 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= 194 194 194 195 195 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 6441 NPrTT= 30946 LenC2= 6098 LenP2D= 20346. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 5.73D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 194 194 194 194 194 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -601.400799171597 -601.445125152160 -0.044325980563 -601.601184885596 -0.156059733436 -601.600133537104 0.001051348492 -601.625228429479 -0.025094892375 -601.625710368071 -0.000481938593 -601.625822588082 -0.000112220010 -601.625826584523 -0.000003996442 -601.625828392694 -0.000001808171 -601.625828479850 -0.000000087156 -601.625828493969 -0.000000014119 -601.625828494479 -0.000000000510 -601.625828494580 -0.000000000101 -601.625828494572 0.000000000008 -601.625828495 14 5.555427075630e+02 -3.506768473569e+03 1.283073006065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505676. IVT= 135401 IEndB= 135401 NGot= 2818572288 MDV= 2635831283 LenX= 2635831283 LenY= 2635792817 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.07934175e-01 -6.28781820e-01 -2.37095272e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.009149311 0.004766168 -0.013625970 -0.009105155 0.004613296 0.013574778 -0.000364972 0.020062682 0.000074028 0.020377389 -0.010450044 -0.000042667 -0.020916338 -0.014991019 -0.000050581 0.006786746 0.039348092 0.000047901 -0.018708577 0.010319858 0.000225007 0.000114110 -0.018071707 -0.000027734 0.015117536 -0.005578554 -0.005756664 0.015095078 -0.005548415 0.005641330 -0.002352254 -0.000425292 -0.000021103 -0.010942303 -0.020633059 -0.000102011 0.009939392 -0.003839623 -0.014679180 0.009856017 -0.003924912 0.014711112 -0.011180512 0.005284613 -0.000020947 -0.011418521 0.002593605 0.000011408 0.001198409 -0.010254113 -0.000043806 0.009169346 0.004786250 0.000023383 0.007644382 0.004623266 0.000020525 0.001126637 -0.000293757 -0.003575585 0.001153302 -0.000347498 0.003623314 -0.002897972 0.002717949 0.000009914 -0.000542429 -0.004757787 -0.000016448 0.039348092 0.010065479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -601.642822280864 -601.642912753519 -0.000090472655 -601.642901167175 0.000011586344 -601.642925533556 -0.000024366381 -601.642925897502 -0.000000363946 -601.642925975892 -0.000000078390 -601.642925984957 -0.000000009065 -601.642925985927 -0.000000000970 -601.642925986048 -0.000000000120 -601.642925986047 0.000000000000 -601.642925986034 0.000000000014 -601.642925986 11 5.545196983270e+02 -3.454053870337e+03 1.257363926339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505676. IVT= 135401 IEndB= 135401 NGot= 2818572288 MDV= 2635831283 LenX= 2635831283 LenY= 2635792817 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= 19110 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -18.838017 -10.018889 -10.005656 -10.003037 -10.003016 -10.000953 -9.982556 -9.979105 -9.960365 -9.960350 -9.944466 -9.941766 -9.941388 -1.026596 -0.852105 -0.827232 -0.799069 -0.795179 -0.778603 -0.756320 -0.754009 -0.716666 -0.705966 -0.700105 -0.675949 -0.606372 -0.592453 -0.578846 -0.558490 -0.531265 -0.487347 -0.474950 -0.464628 -0.445241 -0.429564 -0.427825 -0.420785 -0.408517 -0.399429 -0.393966 -0.376397 -0.365935 -0.365562 -0.353590 -0.340211 -0.333534 -0.326266 -0.314206 -0.297902 -0.281294 -0.280289 -0.273820 -0.273290 -0.271484 -0.266276 -0.261259 -0.248156 -0.242856 -0.240776 -0.218231 -0.101015 -0.089115 -0.087140 -0.070637 -0.070213 -0.059506 -0.057100 -0.052723 -0.042545 0.018895 0.018929 0.022105 0.034387 0.035569 0.037346 0.043019 0.044133 0.047127 0.049110 0.054324 0.055608 0.058359 0.065190 0.071866 0.074773 0.075431 0.086510 0.114227 0.122891 0.139302 0.142118 0.155811 0.162763 0.179301 0.187567 0.194984 0.203703 0.210374 0.223810 0.235997 0.259787 0.284051 0.284153 0.294520 0.299526 0.319286 0.324855 0.325484 0.331757 0.333503 0.338916 0.344865 0.349816 0.352628 0.358132 0.360294 0.365155 0.368914 0.370443 0.371228 0.373634 0.377869 0.390302 0.393460 0.395762 0.398658 0.403549 0.409322 0.417517 0.419759 0.437751 0.438293 0.442076 0.452666 0.458756 0.467739 0.472330 0.479675 0.487441 0.495952 0.503244 0.505480 0.521257 0.535637 0.551250 0.565128 0.582035 0.591894 0.608635 0.618930 0.661015 0.698399 0.722405 0.745769 0.756284 0.761962 0.766200 0.803122 0.874592 0.888503 0.904226 0.919310 0.941710 0.957591 0.968482 0.976903 1.007883 1.032729 1.035341 1.082013 1.183611 1.204246 1.215810 1.254730 1.326415 1.407339 1.778066 6.771808 7.355449 8.057835 8.310500 8.513825 22.226593 22.258973 22.468222 22.484442 22.524824 22.545201 22.600200 22.613572 22.629017 22.663802 22.735281 22.752089 41.547273 29.114931 15.955686 15.956527 15.955328 15.957258 15.957337 15.956162 15.957367 15.953262 15.954835 15.954242 15.954545 15.954806 2.535382 1.400474 1.397797 0.861162 0.890209 0.843306 0.810958 0.853235 1.464697 1.405658 1.435356 1.603279 1.647137 1.461123 1.525049 1.527649 1.414867 1.347157 1.230162 1.316119 1.296830 1.200365 1.235446 1.152026 1.242410 1.140226 1.221701 1.236131 1.170232 1.449548 1.255345 1.329569 1.383550 0.857111 1.135000 0.964336 0.751936 0.767152 0.825954 0.769060 1.083078 0.752876 0.775413 1.021019 1.244350 1.016581 1.429546 1.465574 1.433946 1.595820 1.462804 1.425634 1.633944 1.476877 1.432309 1.446097 0.472687 0.262588 0.390974 0.555698 0.350444 0.433068 0.658651 0.725190 0.254815 0.992946 1.050527 0.502075 0.389772 0.390335 0.327464 1.309833 1.195883 0.420502 1.311916 1.325270 1.672911 1.250834 1.483675 1.368273 1.273070 0.902512 1.300242 1.398689 1.261728 1.942535 1.211487 1.273873 1.352176 1.363200 1.240796 1.287346 1.338266 1.313209 1.347271 1.342616 1.426092 2.195855 1.730401 1.688674 1.960398 1.180436 1.574769 1.536648 1.683691 1.461206 1.743140 1.908868 1.573771 1.628932 1.757612 1.793208 1.938379 1.486840 1.923879 1.734149 1.374176 1.629588 1.261695 1.105665 1.181587 1.620043 1.123393 1.543149 1.252830 1.338261 1.643192 2.373909 1.434997 2.100730 2.195716 2.659878 2.770573 3.045064 2.185272 2.038619 1.770927 1.953278 1.964831 2.157770 1.940427 2.127262 2.055029 1.920831 2.360696 2.750314 2.754310 2.780803 2.758123 2.957227 3.041295 3.021977 2.915061 2.908225 2.931413 3.031666 2.918481 2.946656 2.969973 2.604095 2.679936 2.851697 2.868150 5.528343 3.197194 3.360812 3.514482 3.597270 3.633069 57.391029 57.402913 57.397959 57.398509 57.394313 57.403214 57.387229 57.390517 57.387439 57.387773 57.381473 57.379166 105.839875 5.545196983270D+02 PT913.500S Fri Sep 1 06:10:35 2017 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 Br Br Br Br Br O C C C C C C C C C C C C H H H H H 0.106786 0.106864 0.066312 0.074839 0.040513 -0.246121 0.580939 0.502248 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Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21625 0.79484 1.28968 1.34951 1.01161 0.44264 0.51920 0.23641 0.01562 0.01711 0.01584 1.21625 0.79484 1.28952 1.35060 1.01069 0.44251 0.52001 0.23571 0.01561 0.01714 0.01581 1.21500 0.79063 1.38740 0.90702 1.35920 0.51906 0.15902 0.54462 0.02571 0.00946 0.01978 1.21571 0.78867 0.96448 1.30916 1.38112 0.20058 0.50283 0.53036 0.00964 0.01598 0.02364 1.21461 0.78652 1.04441 1.25233 1.36108 0.26775 0.43538 0.55524 0.01293 0.02248 0.01974 1.13225 0.85940 0.94010 0.90989 0.95518 1.16128 1.33881 0.14685 0.36732 0.45424 1.17435 0.81396 0.76392 0.30214 0.79076 0.83928 0.92615 0.06846 0.14577 -0.34927 1.17443 0.81398 0.77495 0.27562 0.79973 0.89745 0.84045 -0.13599 -0.12333 0.18540 1.17450 0.81392 0.74069 0.73673 0.89528 0.83469 0.80606 0.10212 0.26515 -0.02678 1.17450 0.81392 0.74069 0.73674 0.89524 0.83499 0.80580 0.10210 0.26550 -0.02711 1.17445 0.81395 0.73561 0.75548 0.93002 0.77365 0.84405 0.12129 -0.03247 0.27744 1.17433 0.81410 0.75333 0.50274 0.94439 0.89361 0.79632 0.13125 0.01445 0.25064 1.17436 0.81404 0.75524 0.51789 0.88461 0.79713 0.94203 -0.00533 0.17426 0.09679 1.17436 0.81404 0.75524 0.51789 0.88459 0.79729 0.94189 -0.00543 0.17486 0.09627 1.17452 0.81401 0.74684 0.68384 0.77507 0.81247 0.93938 0.01026 0.23605 0.04283 1.17438 0.81404 0.75653 0.51678 0.93952 0.90217 0.77840 0.12203 -0.07392 0.20239 1.17439 0.81409 0.75507 0.53263 0.89123 0.95358 0.76956 -0.08767 0.15759 0.22011 1.17450 0.81404 0.74521 0.67597 0.81159 0.88702 0.83246 -0.00195 0.02554 0.27238 0.51045 0.22506 0.50719 0.21342 0.50719 0.21343 0.50821 0.21763 0.51101 0.23359 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 Br Br Br Br Br O C C C C C C C C C C C C H H H H H 0.091293 0.091303 0.063095 0.057819 0.027528 -0.265317 0.524492 0.497313 -0.342362 -0.342369 -0.393473 -0.275165 -0.151028 -0.151004 -0.235267 -0.132316 -0.180577 -0.236769 0.264481 0.279384 0.279376 0.274157 0.255408 0.00000 7.60349595e-01 -6.48486250e-01 -2.33742227e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9326 -1.6483 -0.0059 2.5401 -149.4725 -150.8415 -147.2867 -3.2447 -0.0132 -0.0102 -0.2723 -1.6412 1.9135 -3.2447 -0.0132 -0.0102 24.1579 -20.7586 -0.0621 -5.9053 5.1463 0.0076 19.8509 -1.3602 -0.0886 -0.0961 -9237.7588 -1810.1138 -1800.5302 -161.5913 -1.1253 -35.0551 0.4333 -0.8651 -0.8010 -1887.3470 -1870.5214 -655.9994 -0.1196 -0.0522 -33.5906 0 -601.642926 2.425E-9 4.093E-4 -0.2024253,-1.2202198,1.4226451,-2.4123735,-0.0098107,-0.0075761 C01 [X(C12H5Br5O1)] 0.7603496 -0.6484862 -0.0023374 @ 0.000043048 -0.000002721 -0.000033973 0.000042799 -0.000003303 0.000036412 -0.000022681 -0.000363571 -0.000000858 -0.000082787 0.000047686 -0.000000249 0.000062555 0.000073736 -0.000000193 0.001653233 0.000618471 0.000000922 -0.000065250 0.000252812 0.000002493 -0.002205454 -0.001036348 -0.000002642 0.000017359 -0.000135916 0.000605753 0.000012337 -0.000131391 -0.000610526 0.000641022 0.000438624 0.000002355 0.000415709 0.000194816 0.000000569 0.000016235 -0.000012360 -0.000076483 0.000023872 -0.000018251 0.000070585 -0.000290514 0.000033974 0.000006935 -0.000275926 -0.000126759 -0.000001050 -0.000157226 -0.000031008 -0.000000658 0.000495041 0.000204360 0.000001538 -0.000215357 -0.000028052 0.000000077 -0.000066602 0.000004398 0.000159729 -0.000067770 0.000006432 -0.000160532 0.000100712 -0.000173599 -0.000000452 -0.000074356 0.000187969 0.000000249 559.6478 AuxInfo=1/0/N:17,12,16,13,14,18,15,11,9,10,8,7,5,4,3,1,2,6/E:(4,5)(9,10)(16,17)/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/rA:23BrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s1s7;s2s7;s3s8;s8;s9;s10;s4s13s14;s11;s12;s5s16s17;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000154083 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H5Br5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 559.6478 0 1 AuxInfo=1/0/N:17,12,16,13,14,18,15,11,9,10,8,7,5,4,3,1,2,6/E:(4,5)(9,10)(16,17)/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/rA:23BrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s1s7;s2s7;s3s8;s8;s9;s10;s4s13s14;s11;s12;s5s16s17;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29404.inp" -scrdir="/scratch/" chk=000154083-Freq.chk nprocshared=8 mem=21GB #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 000154083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 79 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 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 3 3 3 3 3 0 0 0 0 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 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| 0.002205 0.000409 0.012342 0.005210 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.075294e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.5273288903 195 427 195 60 60 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 23 23 23 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 0 559.6478 AuxInfo=1/0/N:17,12,16,13,14,18,15,11,9,10,8,7,5,4,3,1,2,6/E:(4,5)(9,10)(16,17)/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/rA:23BrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s1s7;s2s7;s3s8;s8;s9;s10;s4s13s14;s11;s12;s5s16s17;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.811126 0.000000 5.110914 5.109576 0.000000 5.797554 5.797579 9.162204 0.000000 7.467318 7.467092 5.804489 11.041392 0.000000 3.128782 3.128713 3.059723 6.174165 6.180244 0.000000 2.915806 2.915796 4.446443 4.774384 7.036062 1.404546 0.000000 3.663694 3.663724 2.925875 7.060965 4.772023 1.410169 2.436308 0.000000 1.943812 4.237156 5.296945 4.229264 7.687874 2.451813 1.418774 3.341696 0.000000 4.237171 1.943798 5.296394 4.229282 7.687829 2.451781 1.418780 3.341738 2.439317 0.000000 4.530078 4.529442 1.947199 8.427700 4.237076 2.408794 3.704438 1.416469 4.580900 4.580654 0.000000 4.019304 4.020114 4.247009 6.882777 4.245160 2.486021 2.889155 1.412622 3.584467 3.584901 2.445721 0.000000 2.907061 4.773190 6.659594 2.913003 8.821865 3.744793 2.465802 4.634137 1.410545 2.829472 5.936861 4.659364 0.000000 4.773187 2.907058 6.659141 2.913028 8.821825 3.744762 2.465793 4.634161 2.829456 1.410540 5.936663 4.659698 2.466360 0.000000 4.221572 4.221582 7.222211 1.954369 9.315779 4.220374 2.820017 5.135319 2.424353 2.424367 6.485503 5.088927 1.410530 1.410543 0.000000 5.505921 5.505324 2.911437 9.466966 2.918016 3.711927 4.886917 2.452811 5.695347 5.695133 1.409040 2.829933 7.013636 7.013456 7.563728 0.000000 5.092373 5.092937 4.774317 8.115883 2.926069 3.763250 4.299484 2.450145 4.926224 4.926523 2.827121 1.411087 5.966344 5.966593 6.401288 2.458289 0.000000 5.731766 5.731690 4.230286 9.314292 1.959580 4.221061 5.107885 2.812457 5.821349 5.821361 2.430601 2.432080 7.010143 7.010151 7.511750 1.411409 1.409096 0.000000 3.868923 3.870526 5.101621 5.943014 5.099029 2.744640 2.574827 2.175836 3.092316 3.093222 3.438238 1.094690 3.920480 3.921201 4.251541 3.924623 2.173048 3.425037 0.000000 3.010085 5.865436 7.409604 3.024163 9.454818 4.625346 3.454237 5.454073 2.177639 3.921757 6.711180 5.425980 1.092303 3.456746 2.185108 7.743460 6.655534 7.703998 4.682531 0.000000 5.865437 3.010107 7.408916 3.024178 9.454745 4.625323 3.454240 5.454120 3.921746 2.177646 6.710885 5.426482 3.456740 1.092307 2.185111 7.743180 6.655918 7.704008 4.683583 4.361060 0.000000 6.328002 6.327060 3.006872 10.497213 3.026663 4.579674 5.843022 3.441360 6.652834 6.652480 2.171721 3.922726 8.003748 8.003445 8.576553 1.092802 3.450700 2.185527 5.017414 8.717941 8.717464 0.000000 5.683364 5.684246 5.867674 8.254323 3.037365 4.655544 4.960099 3.439710 5.459890 5.460337 3.920477 2.174998 6.324710 6.325101 6.695052 3.450040 1.093357 2.181491 2.501259 6.948086 6.948696 4.356784 0.000000 C12H5Br5O 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 0 559.6478 AuxInfo=1/0/N:17,12,16,13,14,18,15,11,9,10,8,7,5,4,3,1,2,6/E:(4,5)(9,10)(16,17)/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/rA:23BrBrBrBrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s1s7;s2s7;s3s8;s8;s9;s10;s4s13s14;s11;s12;s5s16s17;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.1842260 0.0644551 0.0637612 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= 6441 NPrTT= 30946 LenC2= 6098 LenP2D= 20346. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 5.73D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 194 194 194 194 194 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -601.445064484504 -601.475554981512 -0.030490497007 -601.612678249332 -0.137123267820 -601.611358054892 0.001320194440 -601.642421622928 -0.031063568036 -601.642784384615 -0.000362761687 -601.642918860845 -0.000134476230 -601.642921847714 -0.000002986869 -601.642923738937 -0.000001891223 -601.642923821666 -0.000000082729 -601.642923843165 -0.000000021499 -601.642923843760 -0.000000000595 -601.642923843926 -0.000000000166 -601.642923843911 0.000000000016 -601.642923844 14 5.545197047037e+02 -3.454053890280e+03 1.257363932842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=186505984. IVT= 135709 IEndB= 135709 NGot= 2818572288 MDV= 2635830975 LenX= 2635830975 LenY= 2635792509 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571859 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=186377524. 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 1.13D-14 1.39D-09 XBig12= 5.33D+02 1.04D+01. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.13D-14 1.39D-09 XBig12= 9.47D+01 1.61D+00. 69 vectors produced by pass 2 Test12= 1.13D-14 1.39D-09 XBig12= 1.40D+00 2.19D-01. 69 vectors produced by pass 3 Test12= 1.13D-14 1.39D-09 XBig12= 2.99D-03 7.47D-03. 69 vectors produced by pass 4 Test12= 1.13D-14 1.39D-09 XBig12= 9.53D-07 9.42D-05. 22 vectors produced by pass 5 Test12= 1.13D-14 1.39D-09 XBig12= 1.50D-10 1.52D-06. 3 vectors produced by pass 6 Test12= 1.13D-14 1.39D-09 XBig12= 2.94D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 371 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.978 0.045 177.742 11.263 0.023 177.716 490.184 0.151 321.145 37.070 0.090 330.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1321.600S Fri Sep 1 06:13:37 2017 -18.83802 -10.01889 -10.00566 -10.00304 -10.00302 -10.00095 -9.98256 -9.97911 -9.96037 -9.96035 -9.94447 -9.94177 -9.94139 -1.02660 -0.85211 -0.82723 -0.79907 -0.79518 -0.77860 -0.75632 -0.75401 -0.71667 -0.70597 -0.70010 -0.67595 -0.60637 -0.59245 -0.57885 -0.55849 -0.53126 -0.48735 -0.47495 -0.46463 -0.44524 -0.42956 -0.42782 -0.42078 -0.40852 -0.39943 -0.39397 -0.37640 -0.36594 -0.36556 -0.35359 -0.34021 -0.33353 -0.32627 -0.31421 -0.29790 -0.28129 -0.28029 -0.27382 -0.27329 -0.27148 -0.26628 -0.26126 -0.24816 -0.24286 -0.24078 -0.21823 -0.10102 -0.08911 -0.08714 -0.07064 -0.07021 -0.05951 -0.05710 -0.05272 -0.04254 0.01889 0.01893 0.02211 0.03439 0.03557 0.03735 0.04302 0.04413 0.04713 0.04911 0.05432 0.05561 0.05836 0.06519 0.07187 0.07477 0.07543 0.08651 0.11423 0.12289 0.13930 0.14212 0.15581 0.16276 0.17930 0.18757 0.19499 0.20370 0.21037 0.22381 0.23600 0.25979 0.28405 0.28415 0.29452 0.29953 0.31929 0.32485 0.32548 0.33176 0.33350 0.33892 0.34486 0.34982 0.35263 0.35813 0.36029 0.36516 0.36891 0.37044 0.37123 0.37363 0.37787 0.39030 0.39346 0.39576 0.39866 0.40355 0.40932 0.41752 0.41976 0.43775 0.43829 0.44208 0.45267 0.45876 0.46774 0.47233 0.47967 0.48744 0.49595 0.50324 0.50548 0.52126 0.53564 0.55125 0.56513 0.58203 0.59189 0.60864 0.61893 0.66101 0.69840 0.72240 0.74577 0.75628 0.76196 0.76620 0.80312 0.87459 0.88850 0.90423 0.91931 0.94171 0.95759 0.96848 0.97690 1.00788 1.03273 1.03534 1.08201 1.18361 1.20425 1.21581 1.25473 1.32641 1.40734 1.77807 6.77181 7.35545 8.05783 8.31050 8.51382 22.22659 22.25897 22.46822 22.48444 22.52482 22.54520 22.60020 22.61357 22.62902 22.66380 22.73528 22.75209 41.54727 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 Br Br Br Br Br O C C C C C C C C C C C C H H H H H 0.091292 0.091302 0.063094 0.057818 0.027529 -0.265320 0.524498 0.497318 -0.342364 -0.342371 -0.393471 -0.275169 -0.151028 -0.151004 -0.235267 -0.132316 -0.180578 -0.236769 0.264481 0.279384 0.279376 0.274156 0.255408 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 17 18 Br Br Br Br Br O C C C C C C C C C C C C 0.091292 0.091302 0.063094 0.057818 0.027529 -0.265320 0.524498 0.497318 -0.342364 -0.342371 -0.393471 -0.010688 0.128356 0.128372 -0.235267 0.141840 0.074830 -0.236769 0.00000 -7.61109719e-01 -2.33281236e-03 -6.47591002e-01 3.04977659e+02 4.52989652e-02 1.77741891e+02 1.12632679e+01 2.33013571e-02 1.77715653e+02 -2.6209 0.0004 0.0004 0.0005 1.8845 3.1575 10.8008 15.5333 20.9403 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 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 10.7958 15.5165 20.9388 59.2028 78.0752 82.9981 111.5506 117.0559 121.1080 145.8906 151.6458 179.6407 222.5280 229.8240 254.5326 283.0676 314.3195 326.1321 349.5470 364.6142 434.4910 469.5105 501.4147 519.5051 540.8861 544.7537 613.1002 639.2971 681.3829 697.3556 713.0082 736.4889 774.8084 808.5909 857.4983 865.8819 876.0713 876.2205 942.3857 1013.4054 1033.3629 1072.2860 1092.5159 1144.5279 1187.2004 1189.4219 1235.2264 1251.3753 1335.1647 1353.5536 1356.0790 1375.4509 1405.6153 1445.9262 1537.7045 1551.4620 1566.2728 1583.8364 3150.8429 3175.6512 3177.9396 3183.1719 3185.1020 35.7051 26.1262 45.7271 27.6618 7.6278 64.1136 40.5500 11.1230 33.4867 5.2438 21.6537 4.6297 72.1389 12.5671 11.4155 13.8167 8.4825 9.2384 7.8153 8.2035 3.1595 7.0978 5.0307 7.4428 5.5704 4.3499 5.3892 6.9648 10.5128 4.0057 10.0671 8.1581 8.2034 1.4108 7.2017 1.4334 1.3675 1.4024 1.3488 5.7887 5.7410 2.3762 2.5848 1.3333 1.5873 2.8470 3.5205 1.3706 5.2121 4.4523 4.1251 5.5127 3.2771 2.5109 9.5106 7.9075 7.7673 7.9424 1.0888 1.0941 1.0954 1.0931 1.0939 0.0025 0.0037 0.0118 0.0571 0.0274 0.2602 0.2973 0.0898 0.2894 0.0658 0.2934 0.0880 2.1047 0.3911 0.4357 0.6523 0.4938 0.5789 0.5626 0.6426 0.3514 0.9219 0.7452 1.1835 0.9602 0.7606 1.1936 1.6771 2.8758 1.1477 3.0154 2.6072 2.9016 0.5435 3.1200 0.6332 0.6184 0.6344 0.7058 3.5026 3.6120 1.6097 1.8177 1.0291 1.3181 2.3731 3.1648 1.2645 5.4743 4.8060 4.4695 6.1448 3.8148 3.0929 13.2497 11.2142 11.2267 11.7387 6.3684 6.5009 6.5181 6.5256 6.5382 0.0050 0.0109 0.0025 0.0394 0.3838 0.0525 0.0002 0.0248 0.0330 0.4507 0.0988 0.0098 0.0466 0.7150 0.6245 3.6035 0.2154 2.1064 4.5749 4.6156 5.9335 2.6097 0.0133 7.2889 24.7370 4.2411 3.6492 15.1821 53.4722 11.3417 53.5289 44.8042 13.5901 40.8665 0.3646 29.0279 0.7271 13.2322 0.0033 109.6733 45.7220 28.0341 30.1374 1.9603 10.4592 9.8134 282.9685 48.4735 15.5437 11.0734 32.7515 23.1975 311.1459 246.1230 74.8768 44.9647 32.9707 19.4645 3.6277 0.3814 0.8627 1.1348 0.3229 35 35 35 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.26 0.19 -0.16 -0.26 0.19 0.16 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.29 0.00 0.00 0.18 0.00 0.00 0.14 0.00 0.11 0.13 -0.08 -0.12 0.13 0.07 0.00 -0.01 0.00 0.00 0.17 0.00 0.12 0.04 -0.08 -0.12 0.04 0.08 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.30 0.00 0.21 0.00 -0.14 -0.21 0.00 0.14 0.00 -0.27 0.00 0.00 0.05 0.00 -0.03 -0.10 -0.21 0.03 -0.10 0.22 0.00 0.39 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 -0.01 -0.06 -0.09 0.01 -0.06 0.09 0.00 0.10 0.00 0.00 -0.27 0.00 -0.01 -0.02 -0.09 0.01 -0.02 0.09 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.27 0.00 0.00 -0.10 0.00 0.00 -0.42 0.00 -0.02 0.00 -0.16 0.02 0.00 0.16 0.00 0.25 0.00 0.00 -0.42 0.00 0.04 0.00 -0.28 0.04 0.00 -0.28 -0.16 0.00 -0.01 -0.22 0.00 0.45 0.24 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