Gaussian 09 GINC-KIMIK2023 CBGUSER 000270563 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.0216999999999 0 1 AuxInfo=1/0/N:10,9,11,7,5,6,12,4,2,3,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:21BrC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s3;s6s7;s4;s5;s8s11;s5;s6;s7;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2629.inp" -scrdir="/scratch/" chk=000270563.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 000270563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 8 3 4 5 6 8 7 10 11 13 9 14 9 15 12 16 17 18 19 12 20 21 1.9178 1.4243 1.442 1.4312 1.4297 1.4322 1.3776 1.4951 1.372 1.0901 1.3718 1.0905 1.4213 1.0888 1.3717 1.09 1.0996 1.0986 1.0996 1.4233 1.0892 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 7 2 2 11 3 3 9 4 4 9 1 1 3 6 6 7 4 4 4 17 17 18 5 5 12 8 8 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 4 5 5 6 8 8 7 10 10 11 13 13 9 14 14 9 15 15 3 12 12 7 16 16 17 18 19 18 19 19 12 20 20 11 21 21 119.0734 119.1549 121.7717 119.3062 117.7644 122.9294 119.8449 120.1494 120.0057 121.1014 118.9165 119.9821 120.3831 119.6407 119.9762 120.7124 120.8198 118.4678 120.0722 117.6438 122.284 120.6799 120.7044 118.6157 111.4131 112.5087 111.4212 106.705 107.7961 106.7018 120.3346 121.0869 118.5785 119.3607 121.8254 118.8139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 6 6 2 2 10 10 2 2 2 7 7 7 2 2 13 13 3 3 14 14 4 4 15 15 1 1 3 3 5 5 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 6 8 6 8 7 10 7 10 11 13 11 13 9 14 9 14 1 12 1 12 9 15 9 15 17 18 19 17 18 19 12 20 12 20 7 16 7 16 6 16 6 16 11 21 11 21 8 21 8 21 -0.0054 179.9962 179.9909 -0.0075 0.0096 -179.9905 -179.9866 0.0133 0.0035 -179.9943 179.9997 0.0019 -0.0018 179.9968 179.9965 -0.0049 -179.9924 0.0065 0.0093 -179.9918 -0.0065 179.9923 179.9935 -0.0077 60.2589 -179.9576 -60.1724 -119.7412 0.0424 119.8275 0.002 -179.9972 179.9997 0.0006 0.005 -179.9951 -179.9936 0.0063 -0.0008 179.9993 -179.9996 0.0005 179.9978 -0.0012 -0.0011 179.9999 -0.0032 179.9958 179.996 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 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 21 21 21 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= 4005 NPrTT= 20164 LenC2= 3887 LenP2D= 13962. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 3.47D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00830 0.01493 0.01649 0.01685 0.01710 0.01893 0.01945 0.01974 0.02001 0.02060 0.02106 0.02113 0.02136 0.02180 0.02255 0.02284 0.07094 0.07242 0.13077 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16266 0.18028 0.21710 0.22131 0.22216 0.23563 0.24156 0.24969 0.24988 0.26228 0.32905 0.33726 0.33764 0.33873 0.34628 0.34759 0.34785 0.34825 0.34913 0.35001 0.35366 0.37565 0.39018 0.39736 0.40013 0.41497 0.43723 0.48026 0.48924 0.49474 0.50109 RFO step: Lambda=-1.84458439D-05. 1 2 3 0.00191442 0.00000466 0.00000000 0.00000372 0.00000160 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 3.72717 2.75023 2.73853 2.71294 2.70964 2.71992 2.64446 2.86870 2.63576 2.06694 2.63364 2.06720 2.70220 2.07174 2.63236 2.07017 2.09189 2.08447 2.09188 2.70128 2.06946 2.06679 2.08433 2.07975 2.11910 2.08121 2.05018 2.15180 2.07804 2.10550 2.09965 2.11318 2.08170 2.08831 2.09966 2.07953 2.10400 2.11891 2.08547 2.07881 2.09824 2.04678 2.13817 2.10423 2.09612 2.08284 1.95187 1.93205 1.95192 1.87727 1.86973 1.87726 2.10331 2.10713 2.07274 2.08178 2.10786 2.09354 0.00000 3.14159 -3.14157 0.00002 -0.00001 -3.14155 3.14157 0.00002 -0.00002 3.14155 3.14159 -0.00002 0.00000 3.14158 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00001 3.14158 3.14155 -0.00006 1.04895 -3.14120 -1.04814 -2.09259 0.00044 2.09351 0.00001 -3.14158 -3.14157 0.00003 0.00000 -3.14158 -3.14159 0.00002 0.00000 3.14158 -3.14158 0.00000 3.14157 -0.00001 -0.00001 3.14159 0.00001 3.14159 -3.14159 -0.00001 0.00033 0.00088 -0.00088 -0.00087 -0.00048 -0.00093 0.00007 0.00015 -0.00002 0.00003 0.00000 -0.00013 -0.00095 -0.00008 0.00006 -0.00011 -0.00020 -0.00023 -0.00020 -0.00063 -0.00008 -0.00019 -0.00014 0.00009 0.00005 -0.00019 -0.00063 0.00082 0.00012 0.00014 -0.00026 0.00016 0.00008 -0.00024 0.00007 0.00001 -0.00008 0.00011 -0.00031 0.00020 0.00004 -0.00070 0.00066 0.00004 -0.00025 0.00021 -0.00016 -0.00006 -0.00016 0.00016 0.00009 0.00016 -0.00002 -0.00031 0.00033 -0.00027 -0.00027 0.00054 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 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 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 -0.00112 0.00125 -0.00118 -0.00103 -0.00166 -0.00333 0.00065 -0.00022 0.00108 -0.00004 0.00072 0.00023 -0.00204 0.00046 0.00000 -0.00005 0.00006 0.00015 0.00006 -0.00189 0.00012 0.00009 -0.00117 -0.00026 0.00143 0.00082 -0.00186 0.00104 0.00036 0.00105 -0.00142 0.00060 0.00062 -0.00123 -0.00015 -0.00065 0.00080 0.00044 -0.00157 0.00113 -0.00206 -0.00145 0.00350 -0.00029 -0.00084 0.00113 -0.00099 -0.00252 -0.00100 0.00211 0.00062 0.00212 -0.00006 -0.00045 0.00050 -0.00193 -0.00102 0.00295 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00035 -0.00006 0.00024 -0.00036 -0.00006 0.00023 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00441 0.00265 -0.00190 -0.00194 -0.00011 -0.00029 0.00007 0.00122 -0.00047 0.00023 -0.00015 -0.00060 -0.00135 -0.00050 0.00059 -0.00029 -0.00070 -0.00094 -0.00069 -0.00045 -0.00029 -0.00076 0.00041 0.00072 -0.00113 -0.00145 -0.00187 0.00332 0.00018 0.00002 -0.00020 0.00051 0.00045 -0.00096 0.00061 0.00056 -0.00116 0.00011 -0.00130 0.00120 0.00175 -0.00274 0.00098 0.00015 -0.00134 0.00120 -0.00065 0.00149 -0.00067 0.00015 -0.00048 0.00015 -0.00017 -0.00223 0.00240 -0.00018 -0.00193 0.00212 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00087 -0.00010 0.00066 -0.00090 -0.00013 0.00063 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00329 0.00389 -0.00308 -0.00298 -0.00177 -0.00361 0.00072 0.00100 0.00061 0.00019 0.00057 -0.00037 -0.00339 -0.00004 0.00059 -0.00034 -0.00064 -0.00079 -0.00063 -0.00235 -0.00018 -0.00067 -0.00076 0.00045 0.00031 -0.00064 -0.00372 0.00436 0.00054 0.00108 -0.00162 0.00111 0.00108 -0.00219 0.00046 -0.00009 -0.00037 0.00054 -0.00287 0.00233 -0.00031 -0.00418 0.00449 -0.00014 -0.00218 0.00232 -0.00164 -0.00103 -0.00167 0.00226 0.00014 0.00227 -0.00022 -0.00268 0.00290 -0.00211 -0.00295 0.00506 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00122 -0.00016 0.00089 -0.00126 -0.00019 0.00086 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 3.73046 2.75413 2.73545 2.70996 2.70787 2.71631 2.64518 2.86971 2.63637 2.06713 2.63421 2.06683 2.69881 2.07170 2.63295 2.06983 2.09126 2.08369 2.09125 2.69894 2.06929 2.06612 2.08357 2.08020 2.11941 2.08057 2.04645 2.15616 2.07858 2.10658 2.09803 2.11429 2.08277 2.08612 2.10011 2.07944 2.10364 2.11945 2.08260 2.08114 2.09794 2.04259 2.14266 2.10409 2.09394 2.08516 1.95023 1.93102 1.95025 1.87953 1.86986 1.87953 2.10309 2.10446 2.07564 2.07968 2.10490 2.09861 0.00002 -3.14158 -3.14157 0.00002 -0.00002 -3.14159 3.14157 -0.00001 -0.00001 3.14157 3.14159 -0.00002 0.00000 3.14159 -3.14159 0.00001 3.14158 -0.00001 -0.00002 3.14158 0.00000 3.14159 3.14158 -0.00002 1.04772 -3.14136 -1.04724 -2.09385 0.00025 2.09437 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14158 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000947 0.000278 0.007487 0.001915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.150471e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 8 3 4 5 6 8 7 10 11 13 9 14 9 15 12 16 17 18 19 12 20 21 1.9723 1.4554 1.4492 1.4356 1.4339 1.4393 1.3994 1.5181 1.3948 1.0938 1.3937 1.0939 1.4299 1.0963 1.393 1.0955 1.107 1.1031 1.107 1.4295 1.0951 1.0937 -DE/DX = 0.0003|-DE/DX = 0.0009|-DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-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 3 3 4 2 2 6 2 2 7 2 2 11 3 3 9 4 4 9 1 1 3 6 6 7 4 4 4 17 17 18 5 5 12 8 8 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 4 5 5 6 8 8 7 10 10 11 13 13 9 14 14 9 15 15 3 12 12 7 16 16 17 18 19 18 19 19 12 20 20 11 21 21 119.4235 119.161 121.4156 119.2444 117.4665 123.2891 119.0628 120.6364 120.3009 121.0764 119.2723 119.6513 120.3014 119.1482 120.5504 121.4043 119.4888 119.1069 120.2204 117.2717 122.5079 120.5636 120.0986 119.3378 111.8337 110.6984 111.837 107.5599 107.1274 107.5593 120.5108 120.7299 118.7593 119.2774 120.7714 119.9512 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005 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 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 6 6 2 2 10 10 2 2 2 7 7 7 2 2 13 13 3 3 14 14 4 4 15 15 1 1 3 3 5 5 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 6 8 6 8 7 10 7 10 11 13 11 13 9 14 9 14 1 12 1 12 9 15 9 15 17 18 19 17 18 19 12 20 12 20 7 16 7 16 6 16 6 16 11 21 11 21 8 21 8 0.0002 -180.0001 -179.9988 0.001 -0.0004 -179.9976 179.9985 0.0014 -0.0013 179.9978 179.9998 -0.0011 0.0002 179.9995 -179.9996 -0.0003 180.0004 0.0 0.0002 179.9997 0.0003 179.9995 179.9975 -0.0034 60.1003 -179.9775 -60.0538 -119.8968 0.0254 119.9491 0.0006 180.0008 -179.9985 0.0017 -0.0003 180.0007 180.0004 0.0014 0.0 -180.0009 -179.9991 -0.0001 179.9989 -0.0004 -0.0007 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2.84255 0.48688 1.85425 -2.34764 0.26157 -0.81761 -0.05248 0.09150 0.04484 -0.09609 -0.05915 -0.04553 -0.03973 0.04125 0.09014 -0.07250 -0.05541 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21247 0.79069 1.17357 1.14658 1.35417 0.36637 0.34032 0.55061 0.01596 0.01683 0.02069 1.17432 0.81375 0.75231 0.47427 0.91913 0.91826 0.78517 -0.10963 -0.14217 0.21120 1.17430 0.81377 0.75469 0.41742 0.90288 0.93531 0.79014 -0.30968 -0.18291 0.19448 1.17436 0.81386 0.75867 0.35920 0.90665 0.92934 0.75997 -0.22206 -0.05398 0.20711 1.17433 0.81397 0.75190 0.54364 0.94349 0.92849 0.76312 0.08682 0.12844 0.25213 1.17433 0.81398 0.75292 0.53636 0.94528 0.92436 0.76519 0.17524 0.08955 0.24121 1.17436 0.81402 0.75278 0.54535 0.94021 0.92387 0.76635 0.22235 0.08492 0.24893 1.17445 0.81380 0.74172 0.72587 0.87032 0.85991 0.82826 0.01839 0.10575 0.28573 1.17438 0.81409 0.75618 0.51239 0.93294 0.93908 0.75169 -0.01939 0.13979 0.24147 1.17415 0.81427 0.72229 0.73392 0.91089 0.91301 0.92793 0.22628 0.20812 0.21869 1.17437 0.81409 0.75446 0.52031 0.93077 0.93391 0.76102 -0.01147 0.13767 0.24204 1.17435 0.81405 0.75469 0.51276 0.95181 0.90826 0.77260 0.17053 -0.06406 0.21853 0.51952 0.22885 0.51367 0.23676 0.51993 0.23805 0.51881 0.24783 0.51067 0.25538 0.51353 0.24540 0.51068 0.25541 0.51796 0.24515 0.51422 0.23484 1.8623 1.5266 0.0000 2.4080 -73.8594 -70.7883 -84.4291 -3.3494 0.0009 0.0000 2.4995 5.5707 -8.0702 -3.3494 0.0009 0.0000 91.3317 41.2160 -0.0145 25.6103 22.6327 -0.0066 26.1312 15.4755 -0.0100 0.0038 -2060.9125 -1077.4528 -106.7001 -190.0055 -0.0195 -172.2360 -0.0055 -0.0064 0.0124 -509.1033 -400.1680 -231.2781 0.0024 -0.0069 -43.3911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.0216999999999 AuxInfo=1/0/N:10,9,11,7,5,6,12,4,2,3,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:21BrC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s3;s6s7;s4;s5;s8s11;s5;s6;s7;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.313248 0.000000 2.969756 1.455360 0.000000 5.476300 1.449169 2.508059 0.000000 4.790261 1.435627 2.493037 2.515942 0.000000 3.258532 2.492601 1.433882 2.867804 3.798322 0.000000 5.586525 2.455321 2.844254 1.399388 3.777974 2.452295 0.000000 1.972334 2.474270 1.439318 3.803090 2.818845 2.528470 4.282388 0.000000 4.646952 2.848828 2.452519 2.467469 4.284160 1.393664 1.429941 3.789246 0.000000 6.858373 2.578114 3.905711 1.518052 2.972161 4.385707 2.531088 5.052215 3.857094 0.000000 4.239633 2.464472 2.865747 3.792762 1.394782 4.299326 4.919777 2.435428 5.128197 4.366727 0.000000 2.889342 2.861561 2.483348 4.310709 2.452194 3.805642 5.133702 1.392983 4.935714 5.254076 1.429458 0.000000 5.883724 2.189284 3.482937 2.740422 1.093778 4.677668 4.130160 3.912581 4.926177 2.587229 2.156673 3.441765 0.000000 2.752286 3.481633 2.186470 3.961717 4.675662 1.093915 3.448002 2.767796 2.165363 5.479594 4.939585 4.155840 5.630997 0.000000 6.639012 3.452294 3.940363 2.161159 4.671565 3.434478 1.096319 5.378690 2.184447 2.728349 5.900222 6.206318 4.842534 4.340147 0.000000 5.219906 3.944159 3.447870 3.447832 5.379589 2.161869 2.186286 4.685387 1.095487 4.716967 6.200699 5.916719 6.002947 2.499078 2.499980 0.000000 7.135612 2.907357 4.276701 2.186289 2.964224 4.911356 3.271208 5.275946 4.514076 1.106982 4.288025 5.302166 2.391728 5.986255 3.500667 5.400455 0.000000 7.645202 3.492300 4.677076 2.169081 4.059037 4.875280 2.619917 5.940529 4.048788 1.103056 5.453258 6.274208 3.679037 5.947158 2.348636 4.709311 1.782957 0.000000 7.135445 2.907095 4.276570 2.186325 2.963633 4.911452 3.271539 5.275677 4.514359 1.106975 4.287427 5.301712 2.390960 5.986361 3.501154 5.400834 1.781167 1.782945 0.000000 5.067102 3.460954 3.960691 4.682695 2.169264 5.394374 5.899991 3.418734 6.200118 5.003488 1.095113 2.179212 2.495506 6.015908 6.831746 7.279498 4.789419 6.106540 4.788722 0.000000 2.969831 3.955215 3.474045 5.404376 3.438213 4.693201 6.202998 2.166901 5.912043 6.317556 2.191029 1.093697 4.337864 4.862432 7.282770 6.844357 6.317344 7.351875 6.316863 2.502423 0.000000 1.3364067 0.4399068 0.3316577 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= 139 139 139 139 139 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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= 4005 NPrTT= 20164 LenC2= 3881 LenP2D= 13922. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 3.65D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 139 139 139 139 139 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -437.176925412716 -437.243161084759 -0.066235672044 -437.362049094010 -0.118888009251 -437.357251555128 0.004797538882 -437.368930266464 -0.011678711335 -437.369670707307 -0.000740440843 -437.369693909675 -0.000023202367 -437.369699054097 -0.000005144423 -437.369699288581 -0.000000234483 -437.369699312091 -0.000000023510 -437.369699319344 -0.000000007253 -437.369699319603 -0.000000000259 -437.369699319620 -0.000000000017 -437.369699319617 0.000000000003 -437.369699320 14 4.266920011082e+02 -2.221497713680e+03 7.515209767152e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 939524096 MDV= 892104559 LenX= 892104559 LenY= 892084797 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.32695853e-01 6.00597626e-01 9.16377334e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013530526 -0.014062434 0.000000196 0.008575078 0.009725701 -0.000001320 -0.008753695 -0.013331473 0.000000335 -0.002514766 0.009802676 -0.000011847 0.018762742 0.000111513 0.000003858 -0.015038550 -0.001709559 0.000004783 0.002529400 -0.013078165 -0.000002404 0.009155362 -0.005232161 0.000000456 0.014749086 -0.006401262 -0.000000808 0.007548640 0.007809746 0.000003811 -0.014150612 0.004348730 -0.000002464 -0.008760430 0.016329413 0.000000729 0.001206587 0.002274211 0.000002805 -0.002172903 -0.000842264 -0.000002962 0.004941555 0.001207644 0.000002463 0.000096053 -0.004032775 0.000000963 -0.000773127 0.004236191 0.002751493 0.001782075 -0.003385190 0.000001760 -0.000778573 0.004237541 -0.002751693 -0.000927954 0.003788426 0.000000614 -0.001945443 -0.001796511 -0.000000770 0.018762742 0.006735167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -437.374010512666 -437.374068313401 -0.000057800735 -437.374044298680 0.000024014722 -437.374075014231 -0.000030715551 -437.374076071681 -0.000001057450 -437.374076101929 -0.000000030248 -437.374076113597 -0.000000011669 -437.374076113869 -0.000000000272 -437.374076113917 -0.000000000048 -437.374076113918 -0.000000000001 -437.374076114 10 4.261802815114e+02 -2.207803437971e+03 7.449667026286e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 939524096 MDV= 892104559 LenX= 892104559 LenY= 892084797 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= 9730 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 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 -9.964337 -9.932197 -9.927357 -9.925024 -9.921101 -9.918866 -9.914454 -9.912268 -9.909989 -9.909246 -9.900211 -0.810725 -0.768664 -0.744256 -0.712314 -0.682041 -0.663096 -0.625315 -0.568867 -0.565490 -0.519467 -0.465682 -0.463852 -0.453482 -0.410328 -0.389947 -0.384370 -0.384191 -0.375131 -0.363352 -0.352873 -0.345623 -0.333985 -0.306412 -0.301214 -0.298410 -0.281225 -0.253430 -0.238108 -0.231400 -0.197842 -0.079779 -0.051574 -0.047374 -0.012251 0.035942 0.042972 0.056931 0.058393 0.086614 0.101597 0.114994 0.126538 0.128895 0.138583 0.143718 0.151921 0.164047 0.166316 0.174145 0.198222 0.211865 0.219361 0.229311 0.231587 0.240793 0.258350 0.285609 0.289381 0.295354 0.299559 0.310019 0.337929 0.347605 0.347642 0.350752 0.352814 0.360096 0.365591 0.373423 0.378091 0.388236 0.396678 0.409583 0.412193 0.417351 0.425127 0.426519 0.439644 0.441728 0.457276 0.479890 0.502483 0.504263 0.525430 0.547650 0.567159 0.578371 0.586125 0.617931 0.634606 0.662977 0.676630 0.716500 0.733411 0.786151 0.810351 0.865086 0.896517 0.917672 0.946690 0.964867 0.986067 0.991567 1.034871 1.065314 1.066899 1.104699 1.128382 1.164445 1.178201 1.207631 1.236230 1.263502 1.350559 1.433156 1.443832 7.963240 22.262008 22.475986 22.556931 22.570271 22.606203 22.625515 22.658944 22.685678 22.712676 22.758309 22.789900 15.956167 15.953682 15.953762 15.955254 15.954692 15.955386 15.954092 15.955459 15.954747 15.954137 15.955779 1.403177 1.224482 1.200915 1.380705 1.639836 1.510351 1.496303 1.468569 1.497063 1.409370 1.471814 1.079647 1.186961 1.208863 1.314067 0.902319 1.294723 1.278257 1.288711 0.933732 1.189416 1.275571 1.473272 0.978112 1.403780 0.913519 0.794290 1.003393 1.171987 1.193777 1.381756 1.426177 1.447094 1.485765 1.391561 0.328239 0.337796 0.389207 1.122023 1.196548 1.069221 1.826661 1.140438 1.158957 1.093651 1.196947 1.210669 0.929511 1.256426 1.197767 1.001419 1.207107 1.291628 1.080755 1.316913 1.401066 1.328199 1.413137 1.295103 1.514282 1.778463 1.649967 1.840752 1.418284 1.451176 1.718124 1.593977 1.990002 1.411080 1.572240 1.742751 2.058428 1.727588 1.534456 1.634996 1.499038 2.391125 2.145541 1.295885 2.292267 1.220121 2.055991 1.547448 2.044127 1.861654 1.526661 2.593110 1.991453 2.692531 3.388892 2.188235 2.660480 2.401636 2.427669 1.922319 2.164066 2.470087 2.974068 2.952048 2.980504 2.979266 2.956638 2.921581 2.997336 2.527750 2.810765 2.785217 2.657869 2.554781 2.885585 3.025761 2.796180 2.753885 2.685680 2.836775 2.890038 3.491775 57.406439 57.405032 57.399268 57.406963 57.407039 57.396430 57.398787 57.403228 57.394365 57.390425 57.375340 4.261802815114D+02 PT406.400S 2018-03-16T20:42:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br C C C C C C C C C C C H H H H H H H H H 0.011749 0.203394 0.509602 0.366874 -0.386328 -0.418429 -0.473126 -0.424202 -0.242624 -0.849548 -0.257169 -0.213540 0.251627 0.249572 0.242027 0.233361 0.233953 0.241072 0.233906 0.236888 0.250940 0.00000 -9.91887 -9.91445 -9.91227 -9.90999 -9.90925 -9.90021 -0.81073 -0.76866 -0.74426 -0.71231 -0.68204 -0.66310 -0.62531 -0.56887 -0.56549 -0.51947 -0.46568 -0.46385 -0.45348 -0.41033 -0.38995 -0.38437 -0.38419 -0.37513 -0.36335 -0.35287 -0.34562 -0.33398 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-0.01342 0.00001 -0.05653 0.00010 0.10643 -0.06120 0.00000 0.00546 -0.09551 0.04261 -0.00748 0.04059 0.01130 0.07608 0.02741 -0.12028 -0.00917 0.05043 0.06757 -0.15070 0.01369 0.27608 -0.19350 0.12359 0.21010 -0.00053 -0.11695 0.28243 0.44454 0.06370 0.68939 0.35491 -0.75927 0.06000 -0.56418 0.70680 -0.17703 0.09523 0.01929 -0.00976 -0.00642 0.00599 0.00694 0.00274 0.00379 -0.00070 -0.00428 0.01593 0.00941 0.00313 -0.00114 -0.00125 -0.00013 0.00168 0.00189 -0.00090 -0.00004 0.00010 0.00041 0.00002 -0.00129 -0.00889 -0.00684 0.00005 -0.00155 0.00968 0.00788 -0.00292 -0.00684 -0.00294 -0.03400 0.02889 -0.03136 0.07747 0.06396 0.00016 -0.06016 0.01727 -0.06773 -0.00003 -0.11290 0.07550 -0.11207 0.00000 -0.04152 0.00000 0.01335 0.00000 0.00000 0.00000 0.00000 0.00000 -0.14763 0.00001 -0.00001 -0.26495 -0.07281 0.00000 0.04565 -0.46222 -0.30015 -0.00070 -0.54189 -0.15762 0.41896 0.11803 -0.19344 -0.00122 -0.04700 0.18569 -0.02683 -0.86054 0.52233 -1.03187 0.00023 0.28576 -0.00015 0.23707 -0.00003 -0.63886 -0.08299 1.18610 0.47826 0.01068 0.00198 -0.96149 -0.06749 0.85182 -0.00246 2.08103 -1.06189 -0.36479 -0.15932 0.00005 -0.60336 0.00138 -0.59730 -0.38962 -0.00028 0.06637 0.00035 -1.96694 0.00059 0.02623 0.25639 -0.00004 0.23029 -1.43642 2.48295 0.92616 0.98980 -0.34150 0.99243 -0.23749 -1.42954 1.06907 0.36557 -0.44367 0.44604 0.19012 -1.43151 1.24945 0.08535 -0.97078 0.00157 0.34625 -0.32586 -1.40875 -0.31143 -1.25756 -1.33450 2.63131 -0.54806 1.95148 -2.32593 0.44016 -0.78643 -0.05657 0.09702 0.03906 -0.09805 -0.05419 -0.03530 -0.03654 0.04439 0.09472 -0.07866 -0.05628 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21388 0.78521 1.16319 1.14368 1.35423 0.37372 0.35388 0.55833 0.01613 0.01723 0.02165 1.17436 0.81378 0.75108 0.49899 0.91140 0.90915 0.78075 -0.12470 -0.14541 0.21497 1.17434 0.81380 0.75375 0.44303 0.89410 0.92748 0.78675 -0.31277 -0.18250 0.20018 1.17441 0.81389 0.75676 0.39639 0.89838 0.91790 0.75537 -0.20754 -0.05170 0.21003 1.17436 0.81400 0.75134 0.56123 0.93459 0.92509 0.75883 0.08931 0.12338 0.25573 1.17437 0.81400 0.75272 0.55418 0.93761 0.92055 0.76015 0.17379 0.08993 0.24349 1.17440 0.81405 0.75286 0.55464 0.93493 0.91448 0.76147 0.21130 0.07558 0.25403 1.17453 0.81382 0.74257 0.73478 0.85379 0.84170 0.82235 0.02098 0.12105 0.28148 1.17441 0.81412 0.75591 0.52337 0.92266 0.93453 0.74852 -0.01106 0.13504 0.24510 1.17418 0.81429 0.72141 0.74015 0.90353 0.90536 0.92427 0.22191 0.20721 0.22052 1.17440 0.81411 0.75443 0.53045 0.92109 0.92918 0.75764 -0.00837 0.13448 0.24600 1.17438 0.81408 0.75554 0.52325 0.94960 0.89846 0.76848 0.16352 -0.05938 0.22485 0.51752 0.23407 0.51181 0.23664 0.51650 0.24882 0.51580 0.25363 0.50763 0.25913 0.51165 0.25104 0.50763 0.25915 0.51504 0.25150 0.51254 0.23728 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br C C C C C C C C C C C H H H H H H H H H -0.001124 0.215636 0.501840 0.336116 -0.387857 -0.420792 -0.447738 -0.407058 -0.242608 -0.832835 -0.253420 -0.212779 0.248413 0.251552 0.234684 0.230572 0.233238 0.237307 0.233219 0.233460 0.250176 0.00000 7.89893214e-01 6.37105899e-01 1.10906425e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0077 1.6194 0.0003 2.5794 -74.1103 -70.5833 -84.9764 -3.4869 0.0007 0.0005 2.4464 5.9734 -8.4198 -3.4869 0.0007 0.0005 95.8592 43.6806 -0.0014 27.2610 24.1488 0.0002 27.3526 16.2397 -0.0006 0.0011 -2124.2088 -1101.7183 -108.0847 -203.2405 -0.0545 -184.2017 -0.0237 -0.0565 -0.0245 -523.7440 -413.0823 -237.4201 -0.0069 -0.0170 -47.2931 0 -437.3740761 7.111E-9 6.013E-4 1.8188089,4.4410717,-6.2598806,-2.5924292,0.0005111,0.0003935 C01 [X(C11H9Br1)] 0.7898932 0.6371059 0.0001109 @ -0.000367290 -0.000116382 -0.000000294 0.000952094 0.001562280 0.000001749 -0.001632636 -0.001978430 -0.000000490 -0.001135973 0.000179587 0.000000401 0.000380036 -0.000980462 0.000000223 0.000068029 0.000470032 0.000000848 -0.000585551 -0.001043291 -0.000002383 0.001939510 0.000787425 0.000000283 0.000884310 0.000736420 -0.000000700 0.000767632 0.000316722 0.000001249 -0.000564252 -0.000580497 -0.000000483 -0.000349206 0.000883985 0.000000317 -0.000103214 0.000125785 -0.000000524 0.000116255 0.000068749 -0.000000550 -0.000029373 0.000257568 0.000000374 -0.000246594 0.000026302 0.000000605 -0.000135535 -0.000149915 -0.000157678 -0.000253906 -0.000025183 0.000001541 -0.000135957 -0.000151534 0.000155193 0.000312973 0.000031806 0.000000501 0.000118647 -0.000420969 -0.000000183 212.0216999999999 AuxInfo=1/0/N:10,9,11,7,5,6,12,4,2,3,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:21BrC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s3;s6s7;s4;s5;s8s11;s5;s6;s7;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000270563 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H9Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.0216999999999 0 1 AuxInfo=1/0/N:10,9,11,7,5,6,12,4,2,3,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:21BrC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s3;s6s7;s4;s5;s8s11;s5;s6;s7;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25104.inp" -scrdir="/scratch/" chk=000270563-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002025 0.000597 0.007431 0.002481 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.221658e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.2823980628 139 319 139 41 41 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 21 21 21 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 0 212.0216999999999 AuxInfo=1/0/N:10,9,11,7,5,6,12,4,2,3,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:21BrC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s3;s6s7;s4;s5;s8s11;s5;s6;s7;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.313248 0.000000 2.969756 1.455360 0.000000 5.476301 1.449168 2.508059 0.000000 4.790262 1.435627 2.493037 2.515942 0.000000 3.258533 2.492600 1.433882 2.867803 3.798322 0.000000 5.586526 2.455320 2.844254 1.399388 3.777974 2.452295 0.000000 1.972335 2.474270 1.439318 3.803090 2.818844 2.528470 4.282388 0.000000 4.646952 2.848828 2.452518 2.467470 4.284160 1.393663 1.429942 3.789246 0.000000 6.858374 2.578114 3.905711 1.518052 2.972161 4.385707 2.531088 5.052215 3.857094 0.000000 4.239633 2.464472 2.865746 3.792761 1.394782 4.299325 4.919777 2.435427 5.128197 4.366727 0.000000 2.889343 2.861561 2.483348 4.310709 2.452194 3.805642 5.133702 1.392982 4.935713 5.254076 1.429457 0.000000 5.883725 2.189284 3.482937 2.740422 1.093778 4.677667 4.130160 3.912581 4.926177 2.587229 2.156673 3.441765 0.000000 2.752287 3.481633 2.186470 3.961717 4.675662 1.093916 3.448002 2.767797 2.165362 5.479593 4.939585 4.155840 5.630996 0.000000 6.639012 3.452293 3.940362 2.161158 4.671564 3.434477 1.096319 5.378689 2.184447 2.728348 5.900221 6.206317 4.842533 4.340147 0.000000 5.219906 3.944158 3.447869 3.447832 5.379589 2.161869 2.186286 4.685387 1.095487 4.716967 6.200699 5.916718 6.002946 2.499078 2.499980 0.000000 7.135613 2.907356 4.276701 2.186289 2.964224 4.911355 3.271208 5.275945 4.514076 1.106982 4.288025 5.302166 2.391728 5.986254 3.500666 5.400454 0.000000 7.645202 3.492299 4.677076 2.169080 4.059036 4.875279 2.619916 5.940528 4.048788 1.103055 5.453257 6.274207 3.679037 5.947157 2.348635 4.709310 1.782957 0.000000 7.135445 2.907094 4.276569 2.186325 2.963633 4.911451 3.271539 5.275677 4.514360 1.106975 4.287427 5.301711 2.390959 5.986361 3.501154 5.400834 1.781167 1.782945 0.000000 5.067102 3.460954 3.960691 4.682695 2.169264 5.394373 5.899991 3.418734 6.200117 5.003488 1.095113 2.179211 2.495506 6.015907 6.831745 7.279497 4.789419 6.106539 4.788721 0.000000 2.969831 3.955215 3.474045 5.404376 3.438212 4.693201 6.202998 2.166901 5.912043 6.317556 2.191029 1.093697 4.337863 4.862432 7.282769 6.844357 6.317344 7.351875 6.316862 2.502422 0.000000 C11H9Br 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 0 212.0216999999999 AuxInfo=1/0/N:10,9,11,7,5,6,12,4,2,3,8,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:21BrC3C3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s3;s6s7;s4;s5;s8s11;s5;s6;s7;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3364068 0.4399067 0.3316576 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= 4005 NPrTT= 20164 LenC2= 3881 LenP2D= 13922. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 3.65D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 139 139 139 139 139 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -437.195875364460 -437.254618703350 -0.058743338890 -437.364512198260 -0.109893494910 -437.359730893724 0.004781304536 -437.373062213953 -0.013331320229 -437.374035997631 -0.000973783678 -437.374072450574 -0.000036452943 -437.374079796548 -0.000007345974 -437.374080228787 -0.000000432239 -437.374080262908 -0.000000034120 -437.374080275353 -0.000000012445 -437.374080275808 -0.000000000455 -437.374080275827 -0.000000000018 -437.374080275826 0.000000000001 -437.374080276 14 4.261803539723e+02 -2.207803710170e+03 7.449668778594e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791696. IVT= 78451 IEndB= 78451 NGot= 402653184 MDV= 355233419 LenX= 355233419 LenY= 355213657 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652831 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48719673. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.09D-15 1.52D-09 XBig12= 4.57D+02 1.30D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.09D-15 1.52D-09 XBig12= 1.04D+02 2.31D+00. 63 vectors produced by pass 2 Test12= 6.09D-15 1.52D-09 XBig12= 9.43D-01 1.26D-01. 63 vectors produced by pass 3 Test12= 6.09D-15 1.52D-09 XBig12= 3.35D-04 2.00D-03. 46 vectors produced by pass 4 Test12= 6.09D-15 1.52D-09 XBig12= 7.63D-08 2.87D-05. 8 vectors produced by pass 5 Test12= 6.09D-15 1.52D-09 XBig12= 8.86D-12 2.99D-07. 2 vectors produced by pass 6 Test12= 6.09D-15 1.52D-09 XBig12= 1.75D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.016 -4.468 162.460 0.008 0.001 54.284 359.399 -10.350 362.559 0.017 0.003 81.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT769.500S 2018-03-16T20:49:01.000+01:00 -9.96433 -9.93219 -9.92735 -9.92502 -9.92110 -9.91887 -9.91445 -9.91227 -9.90999 -9.90924 -9.90021 -0.81072 -0.76866 -0.74426 -0.71231 -0.68204 -0.66309 -0.62531 -0.56886 -0.56549 -0.51946 -0.46568 -0.46385 -0.45348 -0.41033 -0.38994 -0.38437 -0.38419 -0.37513 -0.36335 -0.35287 -0.34562 -0.33398 -0.30641 -0.30121 -0.29841 -0.28122 -0.25343 -0.23811 -0.23140 -0.19784 -0.07978 -0.05157 -0.04737 -0.01225 0.03593 0.04297 0.05694 0.05832 0.08662 0.10160 0.11501 0.12654 0.12890 0.13859 0.14372 0.15192 0.16405 0.16634 0.17415 0.19824 0.21188 0.21938 0.22933 0.23160 0.24085 0.25838 0.28567 0.28939 0.29540 0.29957 0.31002 0.33793 0.34760 0.34767 0.35073 0.35282 0.36008 0.36558 0.37342 0.37805 0.38822 0.39666 0.40954 0.41221 0.41734 0.42511 0.42651 0.43962 0.44174 0.45727 0.47985 0.50247 0.50424 0.52544 0.54768 0.56722 0.57834 0.58603 0.61793 0.63460 0.66296 0.67663 0.71650 0.73341 0.78613 0.81032 0.86509 0.89654 0.91771 0.94670 0.96486 0.98615 0.99155 1.03491 1.06532 1.06698 1.10473 1.12838 1.16445 1.17820 1.20766 1.23627 1.26350 1.35056 1.43314 1.44382 7.96325 22.26201 22.47599 22.55693 22.57027 22.60621 22.62552 22.65895 22.68568 22.71268 22.75831 22.78991 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 Br C C C C C C C C C C C H H H H H H H H H -0.001142 0.215676 0.502074 0.336149 -0.387847 -0.420922 -0.447799 -0.407092 -0.242683 -0.832803 -0.253477 -0.212754 0.248370 0.251560 0.234689 0.230599 0.233233 0.237309 0.233214 0.233489 0.250157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br C C C C C C C C C C C -0.001142 0.215676 0.502074 0.336149 -0.139477 -0.169363 -0.213110 -0.407092 -0.012084 -0.129047 -0.019988 0.037403 0.00000 9.66235450e-01 3.10478828e-01 1.11092171e-04 1.87016173e+02 -4.46811713e+00 1.62459943e+02 8.45337526e-03 1.35521690e-03 5.42842565e+01 -6.3608 -4.3155 0.0002 0.0003 0.0005 7.6979 73.0301 162.7641 168.7819 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 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 73.0202 162.7640 168.7816 182.4131 191.0811 253.9577 256.3498 312.6540 458.3197 466.0902 469.2219 483.5075 505.7212 571.4469 577.4814 636.6716 742.2429 747.8855 781.3612 800.9489 821.3138 845.1599 904.7694 916.8962 977.1079 977.4562 989.7077 1046.4235 1056.7466 1065.0659 1093.4663 1165.2472 1183.7501 1204.3978 1244.0797 1258.2404 1354.6366 1384.3477 1400.2471 1405.8923 1415.6756 1450.2120 1472.4796 1481.7724 1501.0156 1577.2834 1599.0821 1622.4376 2970.8915 3045.7188 3084.6034 3125.7615 3139.2736 3145.2991 3161.7067 3167.1520 3173.9006 4.5444 8.4533 2.0164 3.6327 1.4551 3.0298 5.8871 4.0205 3.9569 3.7580 3.2262 5.5170 6.5873 3.2147 6.1371 3.6335 1.4245 6.5218 5.5460 1.3234 2.6940 4.1105 1.3761 1.4104 1.9587 1.3407 1.3470 1.5550 2.9948 2.6118 1.7718 1.3320 1.2907 1.5668 1.9476 1.9382 2.4418 2.5242 1.4798 2.6862 3.2313 2.4495 1.0461 1.1365 4.0171 7.7336 5.5278 6.5781 1.0381 1.0974 1.0976 1.0877 1.0864 1.0913 1.0925 1.0979 1.0985 0.0143 0.1319 0.0338 0.0712 0.0313 0.1151 0.2279 0.2316 0.4897 0.4810 0.4185 0.7599 0.9926 0.6185 1.2058 0.8678 0.4624 2.1493 1.9950 0.5002 1.0707 1.7299 0.6637 0.6986 1.1018 0.7547 0.7774 1.0032 1.9704 1.7456 1.2481 1.0656 1.0656 1.3391 1.7760 1.8079 2.6400 2.8501 1.7094 3.1282 3.8155 3.0353 1.3364 1.4702 5.3325 11.3358 8.3281 10.2020 5.3985 5.9979 6.1533 6.2614 6.3083 6.3607 6.4344 6.4885 6.5201 0.0436 0.4146 0.5381 0.0847 4.4399 6.7697 1.4121 1.6651 0.0421 2.1988 0.1074 1.1345 0.2846 2.8729 13.5971 1.5871 1.8677 36.3677 2.9052 129.9906 5.5274 5.1706 0.0064 0.0976 6.3301 0.5316 1.0318 6.7867 31.1814 12.9765 4.1214 1.6466 0.3822 6.1026 7.7398 3.7332 29.6418 3.1329 34.5453 8.7098 8.3312 0.4672 14.8350 18.1714 31.9589 8.8013 9.2064 0.1505 32.2388 19.3290 20.1020 12.9784 3.4099 15.2174 10.3864 19.6500 12.3167 35 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 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