Gaussian 09 GINC-KIMIK2021 CBGUSER 000189658 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 703.4564000000005 0 1 AuxInfo=1/0/N:13,19,18,17,9,16,14,15,8,12,11,10,7,6,4,5,3,2,1/E:(7,8)(11,12)(15,16)(18,19)/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:22BrBrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s12;s7s13;s14s15;s16s17;s13;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16214.inp" -scrdir="/scratch/" chk=000189658.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 000189658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 13 13 14 15 16 17 18 19 10 11 12 14 15 16 17 9 10 11 12 13 15 14 16 17 20 18 18 19 19 21 22 1.8958 1.8958 1.897 1.8978 1.8978 1.8999 1.9051 1.4819 1.4055 1.4055 1.4058 1.4023 1.3996 1.3996 1.3988 1.3963 1.0937 1.3987 1.3987 1.3996 1.3971 1.0966 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 12 1 1 8 2 2 8 3 3 9 9 9 17 4 4 11 5 5 10 6 6 12 7 7 13 14 14 15 16 16 17 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 19 19 19 10 11 11 12 13 13 8 15 15 8 14 14 9 16 16 17 20 20 11 18 18 10 18 18 12 19 19 13 19 19 15 21 21 17 22 22 120.3238 120.3243 119.3517 120.3897 119.5903 120.0201 118.9968 120.8893 120.1118 118.9968 120.889 120.112 118.955 121.1827 119.8622 119.1122 119.8525 121.0353 120.8996 118.6252 120.4751 120.9001 118.6247 120.4752 120.8519 118.5713 120.5768 119.2391 119.1656 121.5953 119.4728 120.2638 120.2633 118.8334 120.4455 120.7211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 2 2 8 8 3 3 9 9 9 9 20 20 4 4 11 11 5 5 10 10 6 6 12 12 7 7 13 13 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 13 12 13 1 15 1 15 2 14 2 14 3 16 3 16 17 20 17 20 5 18 5 18 4 18 4 18 6 19 6 19 7 19 7 19 15 21 15 21 14 21 14 21 17 22 17 22 16 22 16 22 89.8996 -90.1003 -89.9015 90.0986 -0.7559 179.7768 179.0471 -0.4202 0.755 -179.7776 -179.048 0.4194 0.0004 180.0 -179.9997 -0.0001 -180.0 -0.0001 0.0001 180.0 0.6734 -179.3112 -179.8696 0.1458 -0.6716 179.3129 179.8712 -0.1443 -0.0002 179.9995 -179.9998 -0.0001 -179.9997 0.0 0.0004 -179.9999 179.8517 0.0225 -0.1331 -179.9623 -179.8526 -0.0234 0.1324 179.9616 179.9999 -0.0005 0.0002 179.9998 179.9996 0.0 -0.0002 -179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 29949 LenC2= 6205 LenP2D= 20797. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 4.29D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01006 0.01720 0.01721 0.02027 0.02040 0.02052 0.02059 0.02062 0.02081 0.02095 0.02098 0.02099 0.02100 0.02100 0.02103 0.02106 0.02112 0.02121 0.02133 0.15944 0.16000 0.16001 0.17997 0.18236 0.18361 0.18370 0.18424 0.18455 0.19197 0.21079 0.23481 0.23498 0.24662 0.24989 0.24999 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25014 0.30717 0.34064 0.34234 0.34368 0.34460 0.40884 0.41646 0.41924 0.42317 0.44654 0.44926 0.45211 0.45383 0.45803 0.45812 0.46064 0.48944 RFO step: Lambda=-3.43493420D-05 EMin= 1.00601062D-02 1 2 3 0.00204154 0.00000232 0.00000000 0.00000197 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.67132 3.67132 3.67106 3.67694 3.67695 3.68113 3.69178 2.83778 2.69236 2.69236 2.68824 2.67457 2.67575 2.67576 2.67760 2.65865 2.06603 2.66269 2.66270 2.66961 2.66103 2.06450 2.06478 2.10287 2.10287 2.07710 2.12774 2.06612 2.08933 2.07659 2.10802 2.09854 2.07659 2.10801 2.09855 2.07788 2.11812 2.08719 2.08982 2.08373 2.10964 2.13583 2.04998 2.09737 2.13584 2.04998 2.09737 2.12968 2.04703 2.10648 2.08570 2.08053 2.11696 2.09739 2.09290 2.09290 2.07661 2.09535 2.11122 1.58495 -1.55664 -1.58500 1.55659 -0.02646 3.12414 -3.14010 0.01050 0.02644 -3.12414 3.14009 -0.01049 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00546 -3.13677 3.13788 -0.00435 -0.00546 3.13679 -3.13790 0.00435 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.13902 0.00084 0.00196 -3.14138 3.13903 -0.00083 -0.00196 3.14138 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00013 0.00013 0.00009 0.00010 0.00010 0.00019 0.00020 -0.00065 -0.00078 -0.00078 -0.00092 0.00035 -0.00010 -0.00010 -0.00041 -0.00052 -0.00008 0.00007 0.00007 0.00009 -0.00021 -0.00010 -0.00017 0.00011 0.00011 -0.00023 0.00008 -0.00008 0.00000 -0.00086 0.00055 0.00031 -0.00086 0.00055 0.00031 -0.00065 0.00052 0.00013 -0.00027 0.00012 0.00014 0.00061 -0.00067 0.00006 0.00061 -0.00067 0.00006 0.00026 -0.00050 0.00024 -0.00018 -0.00029 0.00047 -0.00052 0.00026 0.00026 -0.00056 0.00020 0.00036 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00046 0.00005 0.00033 0.00033 0.00094 0.00104 -0.00187 -0.00194 -0.00194 -0.00252 0.00085 -0.00087 -0.00087 -0.00162 -0.00113 -0.00018 0.00021 0.00021 0.00013 -0.00042 -0.00030 -0.00048 0.00090 0.00090 -0.00182 0.00059 -0.00032 -0.00027 -0.00290 0.00146 0.00145 -0.00290 0.00146 0.00145 -0.00238 0.00168 0.00070 -0.00133 0.00049 0.00083 0.00189 -0.00262 0.00073 0.00189 -0.00262 0.00073 0.00061 -0.00190 0.00129 -0.00099 -0.00153 0.00252 -0.00251 0.00126 0.00126 -0.00291 0.00077 0.00215 0.00043 0.00043 -0.00042 -0.00042 -0.00173 -0.00156 -0.00094 -0.00077 0.00174 0.00156 0.00095 0.00077 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00012 -0.00047 -0.00008 0.00026 -0.00014 0.00047 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00130 0.00015 -0.00092 0.00053 0.00130 -0.00015 0.00092 -0.00053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 0.00047 0.00007 0.00034 0.00034 0.00094 0.00105 -0.00187 -0.00194 -0.00193 -0.00251 0.00085 -0.00084 -0.00084 -0.00160 -0.00112 -0.00018 0.00021 0.00021 0.00014 -0.00041 -0.00030 -0.00048 0.00089 0.00089 -0.00180 0.00059 -0.00032 -0.00027 -0.00292 0.00148 0.00143 -0.00292 0.00149 0.00143 -0.00238 0.00169 0.00069 -0.00132 0.00049 0.00082 0.00191 -0.00263 0.00072 0.00191 -0.00263 0.00072 0.00063 -0.00191 0.00128 -0.00098 -0.00152 0.00250 -0.00249 0.00125 0.00125 -0.00289 0.00076 0.00213 0.00042 0.00041 -0.00040 -0.00040 -0.00171 -0.00154 -0.00095 -0.00078 0.00173 0.00155 0.00096 0.00078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00012 -0.00047 -0.00007 0.00026 -0.00014 0.00046 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00130 0.00015 -0.00092 0.00053 0.00130 -0.00015 0.00092 -0.00053 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.67179 3.67180 3.67113 3.67729 3.67729 3.68208 3.69283 2.83591 2.69042 2.69042 2.68573 2.67542 2.67491 2.67491 2.67600 2.65753 2.06585 2.66290 2.66291 2.66975 2.66062 2.06420 2.06430 2.10376 2.10376 2.07530 2.12833 2.06580 2.08906 2.07367 2.10950 2.09998 2.07367 2.10950 2.09998 2.07549 2.11982 2.08787 2.08850 2.08423 2.11046 2.13774 2.04735 2.09809 2.13775 2.04735 2.09809 2.13031 2.04512 2.10776 2.08472 2.07901 2.11946 2.09490 2.09414 2.09414 2.07372 2.09611 2.11335 1.58537 -1.55623 -1.58540 1.55619 -0.02817 3.12260 -3.14105 0.00971 0.02817 -3.12259 3.14106 -0.00971 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00519 -3.13665 3.13742 -0.00442 -0.00520 3.13665 -3.13743 0.00442 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14031 0.00099 0.00103 -3.14085 3.14033 -0.00098 -0.00103 3.14085 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000922 0.000296 0.007103 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.717429e-05 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 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 13 13 14 15 16 17 18 19 10 11 12 14 15 16 17 9 10 11 12 13 15 14 16 17 20 18 18 19 19 21 22 1.9428 1.9428 1.9426 1.9458 1.9458 1.948 1.9536 1.5017 1.4247 1.4247 1.4226 1.4153 1.4159 1.4159 1.4169 1.4069 1.0933 1.409 1.409 1.4127 1.4082 1.0925 1.0926 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 9 9 10 8 8 12 1 1 8 2 2 8 3 3 9 9 9 17 4 4 11 5 5 10 6 6 12 7 7 13 14 14 15 16 16 17 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 19 19 19 10 11 11 12 13 13 8 15 15 8 14 14 9 16 16 17 20 20 11 18 18 10 18 18 12 19 19 13 19 19 15 21 21 17 22 22 120.4857 120.4856 119.0091 121.9105 118.38 119.7096 118.9799 120.7804 120.2376 118.9798 120.7803 120.2378 119.0536 121.3595 119.5869 119.7377 119.3891 120.8732 122.3743 117.4552 120.1704 122.3745 117.4549 120.1706 122.0216 117.2862 120.6922 119.5019 119.2055 121.2926 120.1716 119.9142 119.9141 118.9811 120.0547 120.9642 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004 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 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 2 2 8 8 3 3 9 9 9 9 20 20 4 4 11 11 5 5 10 10 6 6 12 12 7 7 13 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 12 13 12 13 1 15 1 15 2 14 2 14 3 16 3 16 17 20 17 20 5 18 5 18 4 18 4 18 6 19 6 19 7 19 7 19 15 21 15 21 14 21 14 21 17 22 17 22 16 22 16 90.8111 -89.189 -90.8139 89.186 -1.5159 179.0001 -179.9147 0.6013 1.5152 -179.0001 179.9139 -0.6013 0.0 180.0 -179.9998 0.0002 -180.0 -0.0001 -0.0001 179.9998 0.313 -179.7238 179.7875 -0.2493 -0.3128 179.7246 -179.7882 0.2492 0.0002 179.9999 -179.9998 -0.0001 179.9998 0.0 0.0 -179.9999 -179.8523 0.0479 0.1121 -179.9877 179.8529 -0.0473 -0.1121 179.9877 179.9997 -0.0002 0.0 -179.9999 -179.9998 0.0001 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|-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 0 703.4564000000005 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AuxInfo=1/0/N:13,19,18,17,9,16,14,15,8,12,11,10,7,6,4,5,3,2,1/E:(7,8)(11,12)(15,16)(18,19)/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:22BrBrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s12;s7s13;s14s15;s16s17;s13;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.802362 0.000000 4.235056 4.235162 0.000000 6.716115 3.452122 6.098802 0.000000 3.452129 6.716113 6.098733 5.719915 0.000000 6.024677 6.024739 3.460785 8.910962 8.910926 0.000000 5.950957 5.950856 6.714315 8.716821 8.716891 5.765792 0.000000 2.913147 2.913145 3.187985 4.282929 4.282930 5.508798 5.410992 0.000000 3.154270 3.154265 2.912318 5.492915 5.492920 4.275584 4.243990 1.501688 0.000000 1.942780 4.245109 3.766828 4.773408 2.956569 6.274220 6.141102 1.424736 2.540823 0.000000 4.245108 1.942781 3.766871 2.956567 4.773405 6.274242 6.141066 1.424734 2.540821 2.455302 0.000000 3.718261 3.718308 1.942641 6.275835 6.275812 2.954543 4.771852 2.556781 1.422556 3.444829 3.444848 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7.181977 0.000000 3.860755 3.860649 5.083850 5.956656 5.956724 5.863804 3.027418 2.690988 2.171899 3.390619 3.390574 3.441946 1.093298 4.466136 4.466169 3.916884 2.180194 4.914289 3.445749 0.000000 5.102823 5.102823 6.027078 2.955653 2.955646 9.148334 8.932609 3.934094 5.435636 3.437784 3.437783 6.316571 6.221107 2.171237 2.171238 7.699340 7.611969 1.092486 8.274252 5.912602 0.000000 5.928977 5.928963 5.116524 9.082690 9.082703 2.959094 3.022848 5.434234 3.933096 6.277746 6.277741 3.447164 3.445547 7.669725 7.669728 2.176161 2.181740 8.274356 1.092634 4.351880 9.366561 0.000000 0.1078554 0.0650960 0.0597318 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= 202 202 202 202 202 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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= 29949 LenC2= 6199 LenP2D= 20696. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 4.97D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 201 202 202 202 202 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -551.828121268966 -551.856808479932 -0.028687210966 -552.030468898908 -0.173660418976 -552.034098701493 -0.003629802585 -552.046339675891 -0.012240974398 -552.046922968414 -0.000583292523 -552.047083017193 -0.000160048779 -552.047085123626 -0.000002106433 -552.047086647369 -0.000001523743 -552.047086709848 -0.000000062479 -552.047086725707 -0.000000015860 -552.047086726798 -0.000000001091 -552.047086726900 -0.000000000102 -552.047086726907 -0.000000000007 -552.047086727 14 4.881946232486e+02 -3.448684020295e+03 1.306947878085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768958. IVT= 144657 IEndB= 144657 NGot= 939524096 MDV= 724999869 LenX= 724999869 LenY= 724958219 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.05493707e-01 7.38346502e-05 -2.35541934e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.010934210 -0.015998122 -0.000300558 -0.010932816 0.016001194 -0.000288788 0.010053311 -0.000006947 0.016511559 0.013728196 0.014652988 0.000379377 0.013725971 -0.014656012 0.000368819 -0.013675063 -0.000004188 0.013938231 -0.009108404 0.000007044 -0.016684151 -0.004435074 -0.000005171 -0.001277912 0.002414032 0.000000549 -0.001109752 0.000708895 0.003334047 -0.001200872 0.000715225 -0.003329418 -0.001202892 0.000493529 0.000001444 -0.002600496 0.004887271 0.000002393 -0.006377141 0.001973063 -0.002481676 0.000023930 0.001977767 0.002484941 0.000025783 -0.001373191 0.000001228 -0.002735931 0.002072745 -0.000001156 0.002298803 0.010431112 -0.000004086 0.000379143 -0.011378047 0.000000675 -0.001111343 -0.000118526 -0.000000274 0.000523058 -0.002956030 0.000000671 -0.000137629 0.001730244 -0.000000124 0.000578759 0.016684151 0.006843857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -552.056345948831 -552.056466283191 -0.000120334360 -552.056434001122 0.000032282069 -552.056548519518 -0.000114518396 -552.056552937889 -0.000004418372 -552.056553328316 -0.000000390427 -552.056553387414 -0.000000059099 -552.056553390244 -0.000000002830 -552.056553390682 -0.000000000438 -552.056553390766 -0.000000000083 -552.056553390767 -0.000000000001 -552.056553391 11 4.874122951101e+02 -3.413580528176e+03 1.289860417560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768958. IVT= 144657 IEndB= 144657 NGot= 939524096 MDV= 724999869 LenX= 724999869 LenY= 724958219 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= 20706 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 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 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 V V V V V V -10.004644 -10.004635 -10.002572 -10.002569 -9.998196 -9.997428 -9.991925 -9.981151 -9.972642 -9.962364 -9.955163 -9.951236 -0.864997 -0.845641 -0.811870 -0.798397 -0.795657 -0.775023 -0.774595 -0.759895 -0.755736 -0.727068 -0.696078 -0.683446 -0.682876 -0.620460 -0.573285 -0.569357 -0.561372 -0.491909 -0.487443 -0.478789 -0.474100 -0.445820 -0.416645 -0.413143 -0.409378 -0.403644 -0.399638 -0.389942 -0.382425 -0.361325 -0.356603 -0.353055 -0.342171 -0.326099 -0.314043 -0.304491 -0.295869 -0.292211 -0.287433 -0.286407 -0.275791 -0.274895 -0.273630 -0.265347 -0.262590 -0.261189 -0.247880 -0.246211 -0.236065 -0.233429 -0.105513 -0.092252 -0.088476 -0.088121 -0.086207 -0.077826 -0.077210 -0.064811 -0.060761 -0.034311 -0.025834 0.006639 0.018066 0.024150 0.024277 0.030579 0.031734 0.032786 0.040962 0.043127 0.044867 0.047221 0.048592 0.055877 0.057359 0.061013 0.067580 0.069452 0.073022 0.078335 0.084544 0.085996 0.093055 0.100714 0.123955 0.143925 0.157036 0.165242 0.171363 0.176324 0.185761 0.212008 0.213227 0.215802 0.237557 0.244865 0.275636 0.288860 0.292732 0.298797 0.308481 0.325745 0.326400 0.330255 0.336858 0.339090 0.346583 0.348552 0.355130 0.358499 0.362280 0.363210 0.365298 0.366799 0.366823 0.373980 0.375278 0.378600 0.382046 0.389585 0.390180 0.391395 0.397107 0.415279 0.426468 0.427806 0.429881 0.434074 0.436382 0.447354 0.448316 0.453172 0.459419 0.464739 0.470334 0.480175 0.487451 0.496899 0.501172 0.507146 0.524194 0.542508 0.544115 0.549124 0.566479 0.570882 0.579072 0.594079 0.616968 0.685998 0.703559 0.731286 0.742529 0.779794 0.795681 0.810139 0.848969 0.859038 0.897784 0.930001 0.947188 0.954378 0.975896 1.009536 1.034574 1.051340 1.094652 1.118843 1.187933 1.233639 1.287755 1.361200 6.710274 7.108649 7.825778 7.913855 8.693357 8.992505 9.215715 22.215926 22.381944 22.486215 22.492315 22.534508 22.591622 22.624416 22.635021 22.640036 22.641635 22.757612 22.766063 15.955491 15.956603 15.956445 15.956633 15.956630 15.956098 15.956866 15.953966 15.953992 15.953658 15.953876 15.953428 1.327117 1.312972 0.883576 0.958985 0.953218 0.757812 0.633757 0.747986 0.775734 1.156489 1.512281 1.371180 1.394563 1.495142 1.466175 1.456496 1.526921 1.043137 1.277396 1.043242 1.282346 1.425164 1.131120 1.128560 1.049828 1.063042 0.947183 0.934263 1.250159 1.127213 1.316987 1.198361 0.839348 0.856493 0.918137 0.894816 0.740662 0.715495 0.752369 0.762959 0.771639 0.761465 0.760883 0.769452 0.802092 0.797672 1.030574 1.038132 1.035517 1.046355 1.376258 1.509971 1.406668 1.469506 1.483431 1.460374 1.460679 1.458416 1.586135 1.479717 1.436706 0.269263 0.292241 0.381844 0.313760 0.334259 0.438652 0.877652 0.460443 0.462997 0.327754 0.580282 0.427559 0.234171 0.701521 0.895698 0.421345 0.238260 0.371773 0.416429 0.319525 0.348053 0.454546 0.320308 1.067663 1.415541 1.276492 1.132034 1.933999 1.071625 1.088535 1.310026 1.149343 1.212450 1.175614 1.154424 1.212705 1.326447 1.145434 1.238947 1.267300 1.734548 1.425417 1.546512 1.587155 1.314062 1.302116 1.373598 1.375913 1.275421 1.587562 1.062987 1.772513 1.695074 1.913817 1.845538 1.775351 1.549948 1.733683 2.164259 1.928674 2.220160 1.729762 1.513575 1.404449 1.366440 1.726916 1.321829 1.608386 1.185900 1.143425 1.139798 2.139780 1.132399 1.090503 1.306439 1.457007 1.238206 1.131129 1.296625 2.718892 1.928405 2.098348 2.245330 2.920611 2.694721 2.292207 2.251906 1.588300 1.761452 1.912397 2.021501 2.227670 1.807502 1.814452 2.141716 2.136285 2.322003 2.571600 2.941971 2.911186 3.020348 2.789225 3.053349 3.075617 3.109033 2.976977 3.134872 3.088542 2.611459 2.869491 2.914341 3.188737 3.240747 3.477091 3.486917 3.676932 3.733904 3.849415 57.385948 57.402184 57.396159 57.396032 57.404454 57.403958 57.376469 57.395811 57.386998 57.385105 57.375478 57.368167 4.874122951101D+02 PT884.800S 2017-10-24T09:21:46.000+02:00 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 Br Br Br Br Br Br Br C C C C C C C C C C C C H H H 0.132450 0.132449 0.128413 0.099752 0.099753 0.090679 0.051327 0.488656 0.331143 -0.351297 -0.351303 -0.344168 -0.257541 -0.184806 -0.184804 -0.150079 -0.219545 -0.177777 -0.163761 0.272063 0.281642 0.276754 0.00000 -9.99743 -9.99192 -9.98115 -9.97264 -9.96236 -9.95516 -9.95124 -0.86500 -0.84564 -0.81187 -0.79840 -0.79566 -0.77502 -0.77460 -0.75989 -0.75574 -0.72707 -0.69608 -0.68345 -0.68288 -0.62046 -0.57329 -0.56936 -0.56137 -0.49191 -0.48744 -0.47879 -0.47410 -0.44582 -0.41664 -0.41314 -0.40938 -0.40364 -0.39964 -0.38994 -0.38242 -0.36133 -0.35660 -0.35305 -0.34217 -0.32610 -0.31404 -0.30449 -0.29587 -0.29221 -0.28743 -0.28641 -0.27579 -0.27490 -0.27363 -0.26535 -0.26259 -0.26119 -0.24788 -0.24621 -0.23607 -0.23343 -0.10551 -0.09225 -0.08848 -0.08812 -0.08621 -0.07783 -0.07721 -0.06481 -0.06076 -0.03431 -0.02583 0.00664 0.01807 0.02415 0.02428 0.03058 0.03173 0.03279 0.04096 0.04313 0.04487 0.04722 0.04859 0.05588 0.05736 0.06101 0.06758 0.06945 0.07302 0.07834 0.08454 0.08600 0.09305 0.10071 0.12396 0.14392 0.15704 0.16524 0.17136 0.17632 0.18576 0.21201 0.21323 0.21580 0.23756 0.24486 0.27564 0.28886 0.29273 0.29880 0.30848 0.32575 0.32640 0.33025 0.33686 0.33909 0.34658 0.34855 0.35513 0.35850 0.36228 0.36321 0.36530 0.36680 0.36682 0.37398 0.37528 0.37860 0.38205 0.38959 0.39018 0.39139 0.39711 0.41528 0.42647 0.42781 0.42988 0.43407 0.43638 0.44735 0.44832 0.45317 0.45942 0.46474 0.47033 0.48017 0.48745 0.49690 0.50117 0.50715 0.52419 0.54251 0.54412 0.54912 0.56648 0.57088 0.57907 0.59408 0.61697 0.68600 0.70356 0.73129 0.74253 0.77979 0.79568 0.81014 0.84897 0.85904 0.89778 0.93000 0.94719 0.95438 0.97590 1.00954 1.03457 1.05134 1.09465 1.11884 1.18793 1.23364 1.28776 1.36120 6.71027 7.10865 7.82578 7.91385 8.69336 8.99251 9.21571 22.21593 22.38194 22.48622 22.49231 22.53451 22.59162 22.62442 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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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21633 0.79465 1.26395 1.02847 1.35811 0.41469 0.23853 0.52824 0.00675 0.01311 0.01555 1.21633 0.79465 1.26401 1.02841 1.35811 0.41473 0.23849 0.52824 0.00675 0.01310 0.01555 1.21583 0.79429 1.27887 1.35913 1.01509 0.42810 0.52921 0.23082 0.00901 0.01508 0.01043 1.21624 0.79167 1.23609 1.05394 1.36047 0.40880 0.25946 0.54165 0.01278 0.00913 0.01683 1.21624 0.79167 1.23616 1.05388 1.36047 0.40885 0.25941 0.54165 0.01278 0.00913 0.01683 1.21609 0.79132 1.21396 1.35991 1.07821 0.39543 0.54271 0.28011 0.01288 0.01768 0.00922 1.21532 0.78974 1.28522 1.36109 1.01147 0.45487 0.54869 0.23603 0.02310 0.01802 0.01182 1.17434 0.81381 0.74959 0.41531 0.90139 0.88816 0.80741 -0.00789 -0.39541 0.20660 1.17435 0.81382 0.74994 0.43577 0.88873 0.80145 0.90703 -0.07474 0.25147 -0.26034 1.17448 0.81381 0.73337 0.76915 0.88416 0.81623 0.83354 0.03000 0.01530 0.26692 1.17448 0.81381 0.73337 0.76915 0.88417 0.81621 0.83354 0.03001 0.01530 0.26691 1.17447 0.81382 0.73349 0.76913 0.88953 0.83489 0.81067 0.02533 0.25783 0.02579 1.17437 0.81393 0.75428 0.53697 0.90956 0.77505 0.93447 0.00356 0.19626 0.14843 1.17448 0.81395 0.74057 0.68765 0.88303 0.82594 0.83012 -0.04884 0.00342 0.25951 1.17448 0.81395 0.74057 0.68765 0.88305 0.82592 0.83012 -0.04883 0.00341 0.25951 1.17449 0.81394 0.74196 0.68725 0.87597 0.82697 0.83087 -0.06538 0.25871 -0.00237 1.17451 0.81399 0.74620 0.67610 0.91084 0.81810 0.80289 0.02458 0.26786 -0.02792 1.17437 0.81399 0.75600 0.51706 0.95982 0.88069 0.77929 0.21298 -0.12746 0.19513 1.17437 0.81400 0.75596 0.52689 0.95998 0.77908 0.88044 0.19562 0.19933 -0.12411 0.50946 0.21828 0.50714 0.20648 0.50770 0.21208 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 Br Br Br Br Br Br Br C C C C C C C C C C C C H H H 0.121631 0.121630 0.114138 0.092932 0.092931 0.082478 0.044621 0.446685 0.312517 -0.336953 -0.336955 -0.334951 -0.246889 -0.169833 -0.169831 -0.142411 -0.207151 -0.161874 -0.161575 0.272255 0.286385 0.280222 0.00000 2.31725112e-01 8.55808018e-05 -2.68134821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5890 0.0002 -0.6815 0.9008 -163.9221 -174.2997 -174.5116 -0.0008 0.0944 -0.0001 6.9891 -3.3886 -3.6005 -0.0008 0.0944 -0.0001 4.2483 0.0161 -39.4940 4.4220 0.0046 -10.8552 -6.9169 0.0045 -14.6863 0.0039 -7818.3895 -3182.2778 -2511.0805 0.1621 2.9939 0.1803 0.0088 36.7127 -0.1916 -1888.6265 -1798.1359 -1038.4266 -0.0223 8.1316 0.0495 0 -552.0565534 8.282E-9 5.03E-4 5.1961911,-2.5193222,-2.6768689,-0.0006006,0.0701992,-0.0000739 C01 [X(C12H3Br7)] 0.2317251 0.0000856 -0.2681348 @ -0.000395498 0.000084184 0.000015303 -0.000395542 -0.000084125 0.000015621 0.000329196 0.000000133 -0.000070238 0.000346767 -0.000100897 0.000003068 0.000346607 0.000100715 0.000003370 -0.000271285 0.000000107 0.000039960 -0.000121703 0.000000045 -0.000155123 -0.000826342 -0.000001006 -0.000077334 0.000417300 -0.000000416 0.001377239 0.000588733 0.000986409 0.000022092 0.000589665 -0.000985705 0.000020686 -0.000506732 0.000000208 -0.000760243 -0.000471172 0.000000491 -0.000878425 -0.000979619 -0.000007211 -0.000010868 -0.000978370 0.000008190 -0.000010838 0.001242049 0.000000088 -0.000310354 0.001018754 -0.000000523 0.001109681 0.001161551 -0.000000931 -0.000073037 -0.001111861 0.000000263 -0.000428803 -0.000038713 -0.000000084 0.000069003 -0.000104577 0.000000089 0.000004076 0.000160792 -0.000000024 0.000095164 703.4564000000005 AuxInfo=1/0/N:13,19,18,17,9,16,14,15,8,12,11,10,7,6,4,5,3,2,1/E:(7,8)(11,12)(15,16)(18,19)/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:22BrBrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s12;s7s13;s14s15;s16s17;s13;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000189658 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3Br7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 703.4564000000005 0 1 AuxInfo=1/0/N:13,19,18,17,9,16,14,15,8,12,11,10,7,6,4,5,3,2,1/E:(7,8)(11,12)(15,16)(18,19)/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:22BrBrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s12;s7s13;s14s15;s16s17;s13;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16552.inp" -scrdir="/scratch/" chk=000189658-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 000189658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001350 0.000502 0.010429 0.003613 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.946834e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.2512295043 203 433 203 62 62 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 22 22 22 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 0 703.4564000000005 AuxInfo=1/0/N:13,19,18,17,9,16,14,15,8,12,11,10,7,6,4,5,3,2,1/E:(7,8)(11,12)(15,16)(18,19)/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:22BrBrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s12;s7s13;s14s15;s16s17;s13;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.802362 0.000000 4.235055 4.235163 0.000000 6.716116 3.452122 6.098803 0.000000 3.452128 6.716113 6.098733 5.719915 0.000000 6.024677 6.024740 3.460786 8.910963 8.910926 0.000000 5.950957 5.950856 6.714316 8.716821 8.716891 5.765792 0.000000 2.913147 2.913145 3.187986 4.282929 4.282930 5.508798 5.410992 0.000000 3.154271 3.154265 2.912318 5.492915 5.492920 4.275584 4.243991 1.501687 0.000000 1.942780 4.245109 3.766827 4.773409 2.956568 6.274221 6.141103 1.424737 2.540824 0.000000 4.245108 1.942781 3.766871 2.956567 4.773405 6.274242 6.141066 1.424734 2.540821 2.455302 0.000000 3.718261 3.718308 1.942641 6.275836 6.275812 2.954543 4.771853 2.556781 1.422556 3.444830 3.444848 0.000000 3.691597 3.691531 4.240163 6.192098 6.192138 4.770575 2.915989 2.505723 1.415323 3.377660 3.377634 2.454074 0.000000 4.771569 2.931693 4.696927 1.945756 4.213976 7.551300 7.373646 2.463050 3.839872 2.828837 1.415949 4.726137 4.642108 0.000000 2.931692 4.771566 4.696890 4.213980 1.945756 7.551279 7.373674 2.463048 3.839872 1.415947 2.828833 4.726121 4.642125 2.442631 0.000000 4.618369 4.618403 2.940484 7.526984 7.526966 1.947971 4.234058 3.845425 2.453930 4.707616 4.707628 1.416925 2.823595 6.052892 6.052880 0.000000 4.589696 4.589638 4.760731 7.448761 7.448798 4.208060 1.953608 3.802324 2.440882 4.649699 4.649678 2.818245 1.406898 5.978414 5.978428 2.430296 0.000000 4.249725 4.249722 5.095632 2.880876 2.880874 8.110647 7.915166 2.841610 4.343157 2.448613 2.448609 5.247284 5.156518 1.409036 1.409039 6.619936 6.538946 0.000000 5.004739 5.004726 4.263090 8.053262 8.053272 2.883303 2.912756 4.341627 2.840466 5.210683 5.210678 2.459026 2.453633 6.593533 6.593534 1.412697 1.408159 7.181977 0.000000 3.860755 3.860648 5.083850 5.956656 5.956724 5.863805 3.027418 2.690988 2.171899 3.390619 3.390574 3.441946 1.093298 4.466136 4.466168 3.916884 2.180194 4.914289 3.445749 0.000000 5.102823 5.102822 6.027078 2.955652 2.955646 9.148334 8.932609 3.934094 5.435636 3.437784 3.437782 6.316571 6.221107 2.171236 2.171238 7.699340 7.611969 1.092485 8.274252 5.912601 0.000000 5.928978 5.928963 5.116524 9.082690 9.082703 2.959094 3.022849 5.434233 3.933096 6.277747 6.277741 3.447164 3.445548 7.669726 7.669728 2.176160 2.181741 8.274357 1.092634 4.351881 9.366561 0.000000 C12H3Br7 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 0 703.4564000000005 AuxInfo=1/0/N:13,19,18,17,9,16,14,15,8,12,11,10,7,6,4,5,3,2,1/E:(7,8)(11,12)(15,16)(18,19)/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:22BrBrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s3s9;s9;s4s11;s5s10;s6s12;s7s13;s14s15;s16s17;s13;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.1078554 0.0650960 0.0597318 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= 29949 LenC2= 6199 LenP2D= 20696. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 4.97D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 201 202 202 202 202 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -551.860774799809 -551.883301865105 -0.022527065295 -552.038458313235 -0.155156448131 -552.044452502237 -0.005994189002 -552.055757416841 -0.011304914604 -552.056333489041 -0.000576072199 -552.056531392033 -0.000197902992 -552.056534008187 -0.000002616154 -552.056535791065 -0.000001782878 -552.056535868676 -0.000000077611 -552.056535888150 -0.000000019474 -552.056535889461 -0.000000001311 -552.056535889577 -0.000000000116 -552.056535889592 -0.000000000015 -552.056535890 14 4.874123002677e+02 -3.413580441937e+03 1.289860376275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769274. IVT= 144973 IEndB= 144973 NGot= 939524096 MDV= 724999553 LenX= 724999553 LenY= 724957903 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523669 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218631279. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.27D-14 1.45D-09 XBig12= 5.39D+02 1.03D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.27D-14 1.45D-09 XBig12= 9.21D+01 1.67D+00. 66 vectors produced by pass 2 Test12= 1.27D-14 1.45D-09 XBig12= 1.29D+00 2.52D-01. 66 vectors produced by pass 3 Test12= 1.27D-14 1.45D-09 XBig12= 3.99D-03 9.26D-03. 66 vectors produced by pass 4 Test12= 1.27D-14 1.45D-09 XBig12= 1.56D-06 1.43D-04. 26 vectors produced by pass 5 Test12= 1.27D-14 1.45D-09 XBig12= 3.56D-10 1.96D-06. 3 vectors produced by pass 6 Test12= 1.27D-14 1.45D-09 XBig12= 9.88D-14 3.41D-08. 2 vectors produced by pass 7 Test12= 1.27D-14 1.45D-09 XBig12= 3.62D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.53D-15 Solved reduced A of dimension 361 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.533 0.001 242.294 12.527 0.001 216.130 497.629 0.003 438.432 24.144 0.003 387.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2011.800S 2017-10-24T09:30:16.000+02:00 -10.00464 -10.00464 -10.00257 -10.00257 -9.99820 -9.99743 -9.99192 -9.98115 -9.97264 -9.96236 -9.95516 -9.95123 -0.86500 -0.84564 -0.81187 -0.79840 -0.79566 -0.77502 -0.77460 -0.75990 -0.75574 -0.72707 -0.69608 -0.68345 -0.68288 -0.62046 -0.57329 -0.56936 -0.56137 -0.49191 -0.48744 -0.47879 -0.47410 -0.44582 -0.41664 -0.41314 -0.40938 -0.40364 -0.39964 -0.38994 -0.38243 -0.36133 -0.35660 -0.35305 -0.34217 -0.32610 -0.31404 -0.30449 -0.29587 -0.29221 -0.28743 -0.28641 -0.27579 -0.27490 -0.27363 -0.26535 -0.26259 -0.26119 -0.24788 -0.24621 -0.23607 -0.23343 -0.10551 -0.09225 -0.08848 -0.08812 -0.08621 -0.07783 -0.07721 -0.06481 -0.06076 -0.03431 -0.02583 0.00663 0.01806 0.02415 0.02427 0.03058 0.03173 0.03278 0.04097 0.04312 0.04486 0.04722 0.04860 0.05588 0.05736 0.06101 0.06758 0.06946 0.07302 0.07834 0.08454 0.08600 0.09306 0.10071 0.12396 0.14392 0.15704 0.16524 0.17136 0.17632 0.18576 0.21201 0.21323 0.21581 0.23756 0.24487 0.27563 0.28885 0.29274 0.29879 0.30849 0.32575 0.32640 0.33025 0.33686 0.33908 0.34658 0.34855 0.35512 0.35850 0.36228 0.36321 0.36529 0.36679 0.36682 0.37398 0.37528 0.37860 0.38205 0.38959 0.39018 0.39139 0.39711 0.41528 0.42647 0.42781 0.42988 0.43408 0.43636 0.44734 0.44832 0.45316 0.45942 0.46474 0.47033 0.48017 0.48743 0.49690 0.50118 0.50715 0.52419 0.54250 0.54412 0.54912 0.56647 0.57088 0.57907 0.59408 0.61698 0.68600 0.70354 0.73128 0.74252 0.77979 0.79568 0.81014 0.84897 0.85904 0.89778 0.93000 0.94719 0.95438 0.97590 1.00953 1.03457 1.05135 1.09465 1.11884 1.18792 1.23364 1.28775 1.36120 6.71027 7.10865 7.82578 7.91386 8.69336 8.99251 9.21573 22.21593 22.38194 22.48622 22.49231 22.53451 22.59162 22.62442 22.63502 22.64004 22.64164 22.75761 22.76606 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 Br Br Br Br Br Br Br C C C C C C C C C C C C H H H 0.121634 0.121633 0.114158 0.092933 0.092932 0.082462 0.044623 0.446741 0.312554 -0.336974 -0.336975 -0.334990 -0.246918 -0.169838 -0.169837 -0.142365 -0.207165 -0.161876 -0.161598 0.272255 0.286385 0.280227 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 19 Br Br Br Br Br Br Br C C C C C C C C C C C C 0.121634 0.121633 0.114158 0.092933 0.092932 0.082462 0.044623 0.446741 0.312554 -0.336974 -0.336975 -0.334990 0.025338 -0.169838 -0.169837 -0.142365 -0.207165 0.124509 0.118628 0.00000 -2.37010495e-01 2.81075663e-05 2.63550072e-01 3.00532587e+02 1.36424946e-03 2.42293773e+02 1.25272686e+01 1.22863125e-03 2.16130310e+02 -0.0003 -0.0002 -0.0002 1.7595 2.5979 5.2563 15.3964 24.4827 26.7812 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 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 15.3580 24.4780 26.7745 39.0827 48.6719 60.0308 82.4355 121.1566 125.1095 132.9710 133.0252 135.2219 139.4822 182.9359 199.8044 205.9932 211.4042 212.5717 272.6194 303.3311 315.2247 315.2548 408.1720 434.7304 458.2896 459.1455 488.4091 535.4706 582.0929 586.8207 610.6916 649.3318 722.4478 722.8596 749.1093 758.6106 828.6406 879.3735 881.2014 887.7379 980.7944 1018.2412 1093.3741 1114.2853 1161.9822 1171.1932 1221.6372 1315.2600 1321.3233 1337.9585 1358.8060 1375.4140 1409.5022 1520.1229 1531.1167 1534.8688 1566.6542 3171.7892 3180.8297 3182.1751 61.2124 46.5091 47.0831 76.0216 57.5789 43.5921 68.4880 59.3652 55.4004 14.4296 9.5771 16.1910 34.1024 40.2766 48.7827 65.3421 4.7910 71.1427 6.9412 8.7313 10.9066 11.8280 8.4537 6.6674 9.0927 6.5763 8.8042 5.1778 12.0230 5.0654 6.2821 9.3054 5.0795 9.2046 9.4800 11.4434 10.2271 1.4869 1.4077 1.3768 9.3105 9.3607 7.4321 1.8577 1.7262 2.8607 2.6390 11.7279 3.5153 7.6421 2.6689 2.9777 5.9851 7.5071 11.1832 7.5038 8.0373 1.0931 1.0934 1.0928 0.0085 0.0164 0.0199 0.0684 0.0804 0.0926 0.2742 0.5134 0.5109 0.1503 0.0999 0.1744 0.3909 0.7941 1.1474 1.6336 0.1262 1.8940 0.3039 0.4733 0.6385 0.6926 0.8298 0.7424 1.1252 0.8168 1.2374 0.8747 2.4002 1.0277 1.3804 2.3116 1.5620 2.8337 3.1344 3.8801 4.1375 0.6775 0.6440 0.6393 5.2769 5.7182 5.2348 1.3590 1.3732 2.3120 2.3205 11.9534 3.6160 8.0603 2.9034 3.3189 7.0057 10.2206 15.4466 10.4154 11.6227 6.4793 6.5178 6.5200 0.0005 0.0168 0.0146 0.0001 0.0030 0.0302 0.0041 0.0325 0.1012 0.1602 0.0044 0.1621 0.0106 0.0093 0.0005 0.0644 0.2043 0.0053 1.0514 0.7056 4.5484 0.1487 6.9062 19.6273 11.1441 0.0959 38.3393 8.4535 0.1152 1.6496 2.4411 19.8705 11.6965 19.4379 17.0666 1.3196 2.8489 17.5650 14.4556 1.8248 177.7565 34.0732 21.3836 26.2364 63.1206 4.9388 20.5273 4.7329 70.2571 8.6425 134.7259 93.2714 8.8167 11.5182 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