Gaussian 09 GINC-KIMIK2033 CBGUSER 000264043 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.1034999999998 0 1 AuxInfo=1/0/N:14,15,13,6,7,9,10,16,5,11,12,8,1,4,3,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:24BrSO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s2s4;s12;s13;s14;s4s15;s6;s7;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29464.inp" -scrdir="/scratch/" chk=000264043.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 000264043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 5 5 5 6 6 7 7 9 9 10 10 12 13 13 14 14 15 15 16 11 8 12 8 12 16 6 7 8 9 17 10 18 11 19 11 20 13 14 21 15 22 16 23 24 1.9111 1.818 1.7704 1.1909 1.3527 1.3582 1.4046 1.4018 1.4808 1.3964 1.0925 1.3991 1.0943 1.3981 1.0915 1.396 1.0917 1.3997 1.4004 1.0888 1.3979 1.0904 1.4071 1.0878 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 12 6 6 7 5 5 9 5 5 10 2 2 3 6 6 11 7 7 11 1 1 9 2 2 4 12 12 14 13 13 15 14 14 16 4 4 15 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 16 7 8 8 9 17 17 10 18 18 3 5 5 11 19 19 11 20 20 9 10 10 4 13 13 14 21 21 15 22 22 16 23 23 15 24 24 104.8929 117.3603 120.5012 118.7046 120.7915 119.917 120.0186 120.0643 119.7464 120.6615 119.5895 123.139 107.6006 129.1616 118.9699 120.1089 120.9209 119.1282 119.9215 120.9502 119.0825 119.1847 121.7327 115.7519 119.6572 124.5297 117.2503 121.5592 121.1891 119.6022 120.0499 120.3472 118.948 120.7677 120.2842 122.3064 116.1156 121.5779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 16 16 12 12 7 7 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 2 2 4 4 12 12 21 21 13 13 22 22 14 14 23 23 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 12 12 12 12 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 5 4 13 2 13 15 24 9 17 9 17 10 18 10 18 2 3 2 3 11 19 11 19 11 20 11 20 1 10 1 10 1 9 1 9 14 21 14 21 15 22 15 22 16 23 16 23 4 24 4 24 -16.3929 166.9236 -61.7299 120.9851 -177.6187 -0.4827 0.6284 -179.4839 0.7851 -179.0612 -179.8053 0.3484 -0.478 178.9271 -179.8752 -0.4701 128.4586 -47.9595 -52.1336 131.4484 -0.4769 179.7313 179.3694 -0.4224 -0.1268 179.9242 -179.5384 0.5127 179.9966 -0.1324 -0.2133 179.6576 -179.6932 0.436 0.2552 -179.6156 177.0368 -3.3877 0.0053 179.5808 0.336 -179.9734 -179.2411 0.4494 -0.1963 179.6448 -179.886 -0.0449 -0.304 179.8144 179.8542 -0.0275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6670 NPrTT= 33497 LenC2= 5917 LenP2D= 19297. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 8.30D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00339 0.01221 0.01800 0.01976 0.01989 0.02060 0.02079 0.02084 0.02106 0.02116 0.02121 0.02125 0.02128 0.02149 0.02184 0.02230 0.02576 0.02760 0.03518 0.05789 0.13432 0.14472 0.15829 0.15992 0.16008 0.16015 0.16068 0.16310 0.17759 0.18477 0.20145 0.21166 0.22103 0.22250 0.23013 0.23414 0.24463 0.25015 0.25103 0.26219 0.26655 0.31192 0.34090 0.34434 0.34541 0.34625 0.34659 0.34791 0.34948 0.35106 0.38962 0.40908 0.41687 0.42614 0.43533 0.44950 0.45147 0.45825 0.46045 0.47138 0.47445 0.50895 0.53437 0.66056 0.95876 RFO step: Lambda=-1.42751169D-07. 1 2 3 0.00142906 0.00000400 0.00000000 0.00000130 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.69918 3.53861 3.50714 2.37323 2.56145 2.57584 2.68732 2.68399 2.82656 2.66098 2.06818 2.66329 2.06851 2.66847 2.06625 2.66796 2.06578 2.67488 2.67093 2.06136 2.67242 2.06936 2.67009 2.06754 2.06988 1.87380 2.05970 2.07986 2.04240 2.16093 2.10861 2.07158 2.10299 2.10406 2.10608 2.07304 2.16443 1.97785 2.14089 2.07409 2.10439 2.10471 2.07846 2.10155 2.10318 2.08249 2.07941 2.12129 1.92551 2.19338 2.16430 2.04365 2.10861 2.13093 2.09329 2.08518 2.10472 2.06310 2.12054 2.09955 2.14234 2.02110 2.11975 0.02631 -3.11991 3.11460 -0.02976 3.14016 0.00128 0.00045 -3.14110 -0.00129 3.14027 -3.14153 0.00004 0.00117 -3.13702 3.14130 0.00311 -3.10438 0.03266 0.03864 -3.10751 0.00048 -3.14094 -3.14109 0.00068 -0.00024 -3.14053 3.13802 -0.00228 3.14062 0.00049 -0.00115 -3.14128 -3.14074 -0.00061 -0.00044 3.13969 -3.14058 0.00224 -0.00211 3.14070 0.00124 -3.14101 -3.14159 -0.00065 0.00030 3.14110 -3.14064 0.00017 -0.00121 3.14034 3.14117 -0.00048 -0.00001 0.00002 0.00002 0.00003 0.00008 -0.00007 0.00002 0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00003 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00006 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00011 0.00011 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -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 -0.00001 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 -0.00001 -0.00001 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 -0.00012 0.00008 0.00020 -0.00003 0.00011 -0.00010 0.00009 -0.00003 -0.00017 -0.00010 0.00001 0.00000 0.00001 0.00007 0.00002 0.00000 0.00001 -0.00008 0.00003 0.00004 -0.00009 0.00001 0.00008 -0.00001 0.00000 -0.00012 0.00004 -0.00002 0.00005 -0.00003 -0.00001 -0.00011 0.00013 0.00001 -0.00007 0.00006 -0.00009 0.00002 0.00006 0.00006 0.00002 -0.00008 0.00003 -0.00002 -0.00001 0.00002 0.00005 -0.00007 -0.00024 0.00023 0.00001 -0.00006 -0.00031 0.00038 0.00007 -0.00003 -0.00003 0.00000 -0.00013 0.00012 -0.00006 0.00006 0.00000 0.00001 0.00024 0.00321 0.00405 0.00077 -0.00005 0.00013 0.00013 0.00017 0.00018 -0.00006 -0.00005 -0.00018 -0.00035 0.00007 -0.00011 -0.00147 -0.00124 -0.00171 -0.00148 -0.00006 -0.00001 -0.00007 -0.00002 0.00008 0.00003 0.00025 0.00020 0.00002 -0.00004 -0.00002 -0.00009 -0.00003 0.00004 0.00002 0.00009 -0.00091 -0.00120 0.00003 -0.00025 -0.00008 0.00006 0.00021 0.00034 0.00015 0.00007 0.00001 -0.00007 -0.00018 -0.00018 -0.00010 -0.00010 -0.00001 0.00007 -0.00004 0.00005 0.00010 -0.00009 0.00002 0.00000 0.00012 -0.00002 -0.00001 0.00004 -0.00002 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00004 -0.00003 0.00000 0.00005 0.00001 0.00001 -0.00009 -0.00012 -0.00006 -0.00013 0.00019 0.00004 -0.00006 0.00002 0.00003 0.00015 -0.00019 -0.00013 0.00020 -0.00007 0.00002 0.00004 -0.00007 0.00002 -0.00004 0.00002 -0.00002 0.00007 -0.00005 -0.00032 0.00028 0.00004 0.00003 -0.00014 0.00011 -0.00006 0.00003 0.00003 -0.00001 0.00007 -0.00006 0.00012 0.00006 -0.00018 -0.00100 -0.00111 0.00028 0.00058 0.00015 -0.00015 -0.00005 -0.00011 -0.00011 -0.00004 0.00002 0.00008 0.00022 0.00016 0.00009 0.00002 -0.00046 -0.00057 -0.00033 -0.00044 -0.00006 -0.00005 -0.00013 -0.00012 -0.00016 -0.00016 -0.00010 -0.00009 0.00008 0.00012 0.00007 0.00011 0.00003 -0.00001 0.00003 -0.00002 -0.00012 -0.00033 0.00022 0.00001 -0.00009 -0.00024 0.00012 -0.00003 -0.00009 0.00014 0.00006 0.00029 0.00016 0.00023 -0.00006 0.00001 -0.00013 0.00015 0.00016 0.00002 0.00020 -0.00019 0.00011 -0.00004 -0.00005 -0.00012 0.00000 0.00004 -0.00001 0.00012 0.00002 -0.00003 0.00001 -0.00007 0.00007 0.00007 -0.00012 0.00001 0.00013 0.00000 0.00001 -0.00021 -0.00008 -0.00008 -0.00008 0.00017 0.00003 -0.00017 0.00015 0.00005 0.00008 -0.00013 -0.00022 0.00023 -0.00001 0.00008 0.00006 -0.00014 0.00005 -0.00006 0.00001 0.00000 0.00012 -0.00012 -0.00056 0.00051 0.00005 -0.00003 -0.00046 0.00049 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00006 0.00012 -0.00017 -0.00099 -0.00087 0.00349 0.00463 0.00091 -0.00021 0.00009 0.00002 0.00006 0.00014 -0.00004 0.00003 0.00004 -0.00020 0.00015 -0.00009 -0.00193 -0.00181 -0.00204 -0.00192 -0.00012 -0.00007 -0.00020 -0.00014 -0.00009 -0.00013 0.00015 0.00011 0.00010 0.00008 0.00005 0.00002 0.00000 0.00003 0.00004 0.00007 -0.00104 -0.00153 0.00025 -0.00024 -0.00017 -0.00018 0.00033 0.00032 0.00006 0.00020 0.00007 0.00021 -0.00002 0.00005 -0.00016 -0.00009 3.69905 3.53876 3.50730 2.37325 2.56165 2.57565 2.68743 2.68396 2.82650 2.66086 2.06818 2.66334 2.06850 2.66859 2.06626 2.66793 2.06579 2.67480 2.67100 2.06144 2.67230 2.06938 2.67022 2.06754 2.06990 1.87360 2.05962 2.07978 2.04231 2.16109 2.10864 2.07141 2.10314 2.10410 2.10617 2.07291 2.16421 1.97808 2.14088 2.07417 2.10445 2.10456 2.07851 2.10149 2.10318 2.08249 2.07953 2.12117 1.92495 2.19389 2.16434 2.04361 2.10815 2.13142 2.09330 2.08517 2.10471 2.06309 2.12048 2.09961 2.14239 2.02122 2.11957 0.02533 -3.12077 3.11809 -0.02513 3.14107 0.00107 0.00053 -3.14108 -0.00123 3.14041 -3.14157 0.00007 0.00121 -3.13722 3.14146 0.00303 -3.10631 0.03084 0.03660 -3.10943 0.00036 -3.14101 -3.14129 0.00054 -0.00032 -3.14066 3.13817 -0.00217 3.14072 0.00056 -0.00110 -3.14126 -3.14074 -0.00058 -0.00040 3.13976 3.14157 0.00071 -0.00186 3.14046 0.00107 -3.14119 -3.14126 -0.00033 0.00036 3.14130 -3.14056 0.00038 -0.00123 3.14038 3.14101 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000024 0.006321 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.094223e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 5 5 5 6 6 7 7 9 9 10 10 12 13 13 14 14 15 15 16 11 8 12 8 12 16 6 7 8 9 17 10 18 11 19 11 20 13 14 21 15 22 16 23 24 1.9575 1.8726 1.8559 1.2559 1.3555 1.3631 1.4221 1.4203 1.4957 1.4081 1.0944 1.4094 1.0946 1.4121 1.0934 1.4118 1.0932 1.4155 1.4134 1.0908 1.4142 1.0951 1.4129 1.0941 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 12 6 6 7 5 5 9 5 5 10 2 2 3 6 6 11 7 7 11 1 1 9 2 2 4 12 12 14 13 13 15 14 14 16 4 4 15 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 16 7 8 8 9 17 17 10 18 18 3 5 5 11 19 19 11 20 20 9 10 10 4 13 13 14 21 21 15 22 22 16 23 23 15 24 24 107.361 118.0123 119.1673 117.0207 123.812 120.8147 118.6928 120.4924 120.5536 120.6698 118.7764 124.0127 113.3227 122.664 118.8365 120.5727 120.5908 119.0871 120.4098 120.5031 119.3178 119.1414 121.5407 110.3233 125.6714 124.0051 117.0924 120.8144 122.0932 119.9366 119.472 120.5913 118.2067 121.498 120.2953 122.7468 115.8007 121.4525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 8 8 16 16 12 12 7 7 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 18 18 6 6 19 19 7 7 20 20 2 2 4 4 12 12 21 21 13 13 22 22 14 14 23 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 12 12 12 12 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 5 4 13 2 13 15 24 9 17 9 17 10 18 10 18 2 3 2 3 11 19 11 19 11 20 11 20 1 10 1 10 1 9 1 9 14 21 14 21 15 22 15 22 16 23 16 23 4 24 4 1.5077 -178.7574 178.4533 -1.7052 179.918 0.0732 0.0255 -179.9718 -0.0741 179.9245 -179.9961 0.0024 0.0669 -179.7381 179.9834 0.1783 -177.8679 1.8711 2.214 -178.047 0.0273 -179.9627 -179.9713 0.0388 -0.0135 -179.9393 179.7952 -0.1306 179.9442 0.0279 -0.0659 -179.9822 -179.9512 -0.0348 -0.0255 179.891 180.0582 0.1281 -0.121 179.9489 0.071 -179.9664 -179.9998 -0.0373 0.017 179.9717 -179.9452 0.0096 -0.0691 179.928 179.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.1034999999998 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0.01179 0.02139 -0.01034 0.00328 -0.01296 -0.00127 -0.00001 0.00039 0.00030 0.00051 0.00719 0.00117 0.01351 -0.00017 0.00415 0.00009 -0.00004 0.00163 -0.00007 0.00018 0.00173 0.00176 0.00064 -0.00024 0.00032 0.00028 0.00018 0.00016 0.00024 0.00173 0.00123 -0.00068 -0.00023 -0.00011 0.00104 -0.00021 -0.00260 -0.00083 -0.00186 0.00954 0.00138 0.00145 -0.00111 -0.00794 0.00350 -0.00117 -0.00925 0.00570 -0.03119 -0.00861 -0.00978 0.00017 0.04224 0.08745 0.06664 -0.00164 0.04658 0.00901 -0.03401 0.04929 -0.02060 -0.05787 -0.02364 0.00738 0.09915 -0.02244 -0.01747 -0.02117 0.00413 0.01153 -0.00438 -0.05338 0.07816 -0.11152 0.00099 -0.00898 -0.00271 -0.00861 -0.00301 -0.01362 -0.01807 -0.00330 0.00262 -0.01754 -0.01291 0.03188 -0.02383 0.08675 0.16730 -0.39440 0.65515 0.20366 -0.82315 -0.10092 -0.01674 0.02365 0.02323 0.03640 -0.15781 0.31983 -0.83936 -0.47600 -0.54845 0.22404 0.46803 0.66842 0.11642 -0.21827 0.81535 0.11058 0.39718 0.06089 -1.70575 -0.05537 -0.32114 0.14382 -0.41335 0.63821 0.07816 0.88960 -0.42096 0.08076 -0.50734 0.01124 -0.91863 0.24346 0.23319 -0.14329 -0.07293 0.02711 -0.05568 -0.01862 -0.47587 -0.72476 0.48035 0.41122 -0.10017 -1.05370 -1.39858 0.79205 1.07371 -1.55812 0.98931 -0.66592 -0.11769 -0.48552 -0.34602 -2.38529 -0.40443 -0.35198 0.49849 0.30735 -0.09061 0.04023 0.07790 0.17336 0.25000 0.51125 0.83393 0.36900 0.64316 0.49468 0.04829 -0.35520 -0.35112 -0.27342 -0.56351 -1.07832 -0.07619 -0.79267 1.72786 1.06639 -1.96958 0.70046 2.62692 0.07954 -0.27382 -0.11115 -2.19441 -0.00308 -0.03168 0.03603 0.04160 -0.11404 -0.04066 -0.05832 -0.07941 0.04119 -0.01553 0.09766 0.00834 0.00626 -0.03227 0.00233 0.00226 -0.00808 -0.00903 -0.09403 0.00072 -0.01970 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21345 0.79010 0.96028 1.36683 1.34319 0.17895 0.52159 0.53529 0.00836 0.02553 0.01828 0.74105 1.22733 0.97793 1.00692 1.07949 0.83577 1.79102 1.80608 1.80029 0.21132 0.20949 0.21018 0.61507 0.79921 0.72775 0.28872 0.82979 0.63223 1.13247 0.85916 0.97917 0.83444 1.27132 1.03497 1.09692 0.34539 0.28363 0.24881 1.15976 0.83029 0.89124 0.73444 1.06076 0.90841 0.95944 0.08256 0.23425 0.07355 1.17430 0.81392 0.75629 0.39877 0.89226 0.92963 0.81016 -0.13263 -0.22599 0.21291 1.17438 0.81400 0.75650 0.54511 0.91429 0.94741 0.75659 0.06935 0.18384 0.21920 1.17439 0.81398 0.75680 0.54549 0.93268 0.93493 0.75052 0.06962 0.10182 0.21771 1.17452 0.81372 0.78588 0.51010 0.92639 0.77734 0.82397 0.10440 0.19199 0.10985 1.17436 0.81406 0.75608 0.50574 0.93168 0.92175 0.77605 0.04288 0.04141 0.20614 1.17436 0.81406 0.75588 0.50671 0.91306 0.94071 0.77609 -0.05582 0.13917 0.21547 1.17449 0.81398 0.75174 0.64936 0.78937 0.95119 0.81255 -0.03719 0.05142 0.25951 1.17434 0.81410 0.75717 0.56688 0.88787 0.84097 0.86966 0.04658 0.22602 0.12908 1.17438 0.81409 0.75807 0.50032 0.91348 0.81342 0.89745 -0.08223 0.19052 0.21007 1.17442 0.81415 0.76365 0.47888 0.93245 0.80027 0.87685 0.05872 0.18588 0.07362 1.17438 0.81416 0.75834 0.50074 0.94387 0.80555 0.87483 0.13762 0.14005 0.02184 1.17443 0.81416 0.77224 0.49181 0.86561 0.81600 0.90166 0.13853 0.19904 0.18177 0.51324 0.22011 0.51032 0.21774 0.51288 0.22822 0.51270 0.22893 0.51386 0.22286 0.51642 0.23648 0.51585 0.24592 0.51523 0.23632 -2.5646 0.3947 -1.4177 2.9568 -88.0500 -103.6575 -111.9985 0.6084 2.1327 -4.1713 13.1853 -2.4221 -10.7632 0.6084 2.1327 -4.1713 -317.1872 24.7204 22.6165 -24.8166 25.3037 12.9477 -71.9245 4.6906 4.3687 18.3112 -8045.9684 -505.3794 -454.2947 73.6639 130.9353 67.2128 -8.7180 188.1772 -32.6427 -1489.6707 -1514.3472 -170.1286 -60.0916 62.6291 23.7382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.1034999999998 AuxInfo=1/0/N:14,15,13,6,7,9,10,16,5,11,12,8,1,4,3,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:24BrSO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s2s4;s12;s13;s14;s4s15;s6;s7;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.284786 0.000000 6.983301 2.777512 0.000000 9.921906 2.651236 4.553454 0.000000 4.775236 2.821613 2.417043 5.426470 0.000000 4.236331 4.150684 2.827648 6.668472 1.422070 0.000000 4.237371 3.075647 3.713351 5.691320 1.420308 2.451180 0.000000 6.268969 1.872553 1.255860 4.204448 1.495749 2.488423 2.572721 0.000000 2.921113 5.279138 4.235677 7.884870 2.461035 1.408131 2.835776 3.798664 0.000000 2.918349 4.477935 4.874194 7.073055 2.457372 2.829946 1.409354 3.853512 2.464346 0.000000 1.957521 5.391850 5.064289 8.041162 2.817720 2.427945 2.431895 4.311672 1.412095 1.411822 0.000000 9.032857 1.855900 3.213146 1.355458 4.358967 5.492527 4.885345 3.004131 6.779331 6.294579 7.101182 0.000000 9.569156 2.917491 2.941934 2.446817 4.793951 5.651851 5.644223 3.302439 7.034107 7.027880 7.611655 1.415485 0.000000 10.982183 4.185601 4.266292 2.820461 6.207039 7.034162 7.034090 4.714749 8.425763 8.425858 9.024694 2.413206 1.413393 0.000000 11.766504 4.609451 5.384104 2.436803 7.033910 8.028077 7.647571 5.589116 9.381891 9.056908 9.821883 2.763997 2.447970 1.414181 0.000000 11.238219 3.954299 5.453775 1.363076 6.655086 7.821720 7.020536 5.333496 9.094918 8.412187 9.337040 2.330392 2.787435 2.425948 1.412950 0.000000 5.099314 4.502179 2.469151 6.807949 2.171299 1.094436 3.436466 2.653329 2.178214 3.924251 3.427288 5.530662 5.410750 6.722406 7.850797 7.839379 0.000000 5.078976 2.596094 4.075613 5.033964 2.191230 3.450306 1.094606 2.827094 3.930285 2.160953 3.418811 4.447834 5.434960 6.760062 7.184082 6.392899 4.348639 0.000000 3.025500 6.268946 4.887857 8.832377 3.453734 2.178217 3.929170 4.666383 1.093412 3.453553 2.181984 7.670404 7.787653 9.147766 10.188248 9.999095 2.519618 5.023645 0.000000 3.019219 5.049450 5.845918 7.521442 3.449438 3.923086 2.177379 4.745781 3.452760 1.093162 2.180598 6.902970 7.778602 9.148858 9.655720 8.881596 5.017409 2.489684 4.353696 0.000000 9.022762 3.109363 2.114190 3.422174 4.298157 4.933147 5.361347 2.828803 6.339367 6.679591 7.077371 2.185269 1.090827 2.196784 3.450189 3.877471 4.540021 5.367304 6.998115 7.537320 0.000000 11.548615 5.083709 4.631303 3.915506 6.801964 7.458016 7.766976 5.312902 8.865607 9.128642 9.599064 3.412200 2.172515 1.095060 2.185241 3.428183 6.995635 7.604493 9.489506 9.921237 2.531885 0.000000 12.856505 5.699566 6.388170 3.416820 8.115986 9.080604 8.741426 6.660944 10.445466 10.150745 10.909930 3.857470 3.449346 2.194020 1.094093 2.180171 8.856816 8.267393 11.230345 10.743288 4.374019 2.543117 0.000000 11.970184 4.729371 6.487245 2.087437 7.513716 8.743914 7.732928 6.267147 9.971687 9.093464 10.109289 3.301105 3.881813 3.434112 2.193466 1.095336 8.831276 6.998748 10.912900 9.462014 4.971165 4.358456 2.536430 0.000000 1.8565807 0.1043491 0.0988021 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6670 NPrTT= 33497 LenC2= 5848 LenP2D= 19013. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 8.24D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1002.34166308107 -1002.15576715835 0.185895922717 -1002.50623825851 -0.350471100161 -1002.57988858918 -0.073650330671 -1002.60284344345 -0.022954854267 -1002.60495169497 -0.002108251520 -1002.60528049087 -0.000328795895 -1002.60531499411 -0.000034503239 -1002.60532253262 -0.000007538514 -1002.60532284972 -0.000000317102 -1002.60532306331 -0.000000213591 -1002.60532308094 -0.000000017631 -1002.60532308273 -0.000000001785 -1002.60532308299 -0.000000000262 -1002.60532308304 -0.000000000046 -1002.60532308300 0.000000000039 -1002.60532308 16 9.906094466558e+02 -4.416958719801e+03 1.389513072093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355443. IVT= 123493 IEndB= 123493 NGot= 939524096 MDV= 791385989 LenX= 791385989 LenY= 791351323 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.00897716e+00 1.55268009e-01 -5.57749755e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.017945672 -0.003122903 -0.003104174 0.012437709 -0.015512214 -0.037092683 -0.029897920 0.051904256 0.067304024 -0.002298114 -0.003832712 0.006996276 -0.002635158 0.005584772 0.005795388 -0.001543489 0.007485761 0.004366269 -0.002912337 -0.009208618 -0.001917692 0.028674402 -0.039404731 -0.048129797 0.005135198 0.010360450 0.000318893 0.000080942 -0.011484216 -0.001287654 0.000261203 0.000345727 0.000014640 -0.006954578 -0.000856631 0.008941694 -0.002191532 0.003650737 -0.004321347 -0.007580442 0.005491665 -0.007642483 -0.006188335 -0.003898548 0.007896138 0.000496747 -0.001797272 0.004086622 -0.000839143 0.001197846 0.000401837 -0.000706393 0.000923463 -0.000129000 0.001517969 0.000543152 -0.000445688 0.001327149 -0.000838237 0.000061206 0.002280481 0.001266883 -0.001888635 -0.002299393 0.001543080 -0.001641657 -0.004070128 -0.000738631 0.001989595 -0.000040510 0.000396920 -0.000571770 0.067304024 0.014908794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.62448929629 -1002.62454422846 -0.000054932172 -1002.62454090141 0.000003327043 -1002.62454502411 -0.000004122690 -1002.62454505938 -0.000000035272 -1002.62454512875 -0.000000069374 -1002.62454513024 -0.000000001494 -1002.62454513035 -0.000000000102 -1002.62454513038 -0.000000000033 -1002.62454513038 0.000000000002 -1002.62454513 10 9.897452675049e+02 -4.369494001481e+03 1.366158654845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355443. IVT= 123493 IEndB= 123493 NGot= 939524096 MDV= 791385989 LenX= 791385989 LenY= 791351323 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= 17205 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 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 -88.114946 -18.784557 -14.015440 -10.027920 -9.986271 -9.984259 -9.952178 -9.950686 -9.942720 -9.941393 -9.940855 -9.938966 -9.936575 -9.928281 -9.925986 -7.716377 -5.739165 -5.733316 -5.727415 -0.983228 -0.887670 -0.822366 -0.772028 -0.745356 -0.740180 -0.711793 -0.707887 -0.674688 -0.597958 -0.588307 -0.583040 -0.563797 -0.526247 -0.483119 -0.458509 -0.451775 -0.447899 -0.430599 -0.423160 -0.408334 -0.406234 -0.393944 -0.388614 -0.377858 -0.375186 -0.357856 -0.356131 -0.345345 -0.337598 -0.311160 -0.293681 -0.282826 -0.268998 -0.266406 -0.259770 -0.241272 -0.234628 -0.221378 -0.220688 -0.114432 -0.072361 -0.068945 -0.060079 -0.058751 -0.025418 -0.003486 0.002655 0.036827 0.046076 0.051278 0.071193 0.083481 0.091885 0.107463 0.119586 0.124037 0.133078 0.143430 0.149179 0.164725 0.166414 0.179509 0.188463 0.193716 0.215111 0.225151 0.246210 0.249023 0.259185 0.260622 0.277852 0.285054 0.291704 0.296684 0.308330 0.316947 0.320919 0.325972 0.329571 0.330601 0.336977 0.344231 0.353200 0.364867 0.368167 0.369814 0.375336 0.378630 0.379944 0.389921 0.392091 0.393835 0.400876 0.409764 0.423815 0.430362 0.434198 0.438416 0.458642 0.472722 0.479478 0.487201 0.510492 0.531133 0.556798 0.566871 0.584092 0.590393 0.594447 0.605417 0.612747 0.619912 0.621931 0.635827 0.661105 0.697636 0.711667 0.734990 0.742122 0.759304 0.806238 0.824855 0.863777 0.880830 0.898739 0.902383 0.921773 0.933429 0.946194 0.968341 0.990238 1.003183 1.027366 1.042745 1.105124 1.143033 1.167277 1.207989 1.239215 1.297185 1.337555 1.374642 1.433034 1.453076 1.690972 5.104110 5.151756 5.322234 7.393442 7.580212 22.247704 22.308812 22.461654 22.478674 22.534039 22.541160 22.555905 22.612263 22.641722 22.671062 22.716415 22.746776 31.510692 41.521296 191.758580 121.095725 29.116624 22.045848 15.956018 15.957413 15.956257 15.956048 15.953924 15.954358 15.954607 15.954722 15.954517 15.955890 15.955389 15.954172 18.392222 17.451764 17.461652 17.470704 2.650058 1.855397 1.393917 1.026322 1.703665 1.874326 1.608747 1.499214 1.922556 1.664572 1.560421 1.511359 1.674951 1.417591 1.167656 1.438775 1.422693 1.475556 1.415253 1.476568 1.291570 1.563555 1.281572 1.708230 1.529731 1.106660 1.481274 1.191434 1.367890 1.404936 1.915770 1.008807 1.334689 0.762787 1.333733 1.148797 1.201307 2.385678 1.890219 1.706545 1.780882 1.609345 1.405475 1.449926 1.525026 1.815517 2.353286 2.641461 0.302392 0.298392 0.348760 1.836239 1.773661 1.203830 1.305379 1.270595 1.283386 1.294504 1.518020 1.179274 1.324651 1.437104 1.298751 1.242172 1.087954 1.163924 1.279427 1.309984 1.473434 1.280840 2.037401 1.436122 1.366575 1.327543 1.675919 1.319656 1.412616 1.322725 2.139391 1.369240 1.512895 1.613647 1.501194 1.613130 1.543009 1.586512 1.872090 1.979068 1.465491 1.866264 1.937149 1.511217 2.287571 1.536361 2.171125 2.487208 2.201895 1.388106 2.474010 1.121099 2.400691 1.521460 2.095754 2.378330 2.407979 2.378147 2.943292 2.589910 3.117979 2.637512 2.536349 2.337413 2.237723 2.167993 2.009773 2.075634 2.518900 2.260530 2.071560 2.639429 2.304269 2.627379 2.385281 2.795211 2.888117 2.906532 2.817942 2.713656 2.801937 3.027822 2.929040 3.029592 2.899358 3.000182 2.908752 2.768172 2.960612 2.615144 2.671446 2.727694 2.825479 3.125437 3.232742 3.017505 3.367345 5.004463 13.839065 13.870565 13.859794 16.237414 16.961393 57.405649 57.405063 57.404754 57.407191 57.403999 57.402862 57.398272 57.393596 57.389940 57.396844 57.385482 57.381225 80.069636 105.843833 495.343836 9.897452675049D+02 PT5718.200S Tue Mar 6 03:51:07 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br S O N C C C C C C C C C C C C H H H H H H H H 0.038152 0.210384 -0.086287 0.065301 0.370376 -0.380671 -0.297927 -0.218161 -0.170158 -0.179686 -0.216432 -0.312682 -0.189567 -0.158909 -0.171382 -0.355253 0.266643 0.271938 0.258898 0.258366 0.263272 0.247101 0.238233 0.248451 0.00000 -9.98426 -9.95218 -9.95069 -9.94272 -9.94139 -9.94085 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-0.18934 -0.08786 0.04446 -0.04762 -2.53084 -0.28482 -0.64938 0.52760 0.67710 -0.31924 0.06384 -0.11498 0.63058 -0.05765 0.44375 -1.08343 0.22842 -0.63080 -0.02272 -0.76292 -0.03592 -0.20074 -0.22552 0.12792 0.85881 -0.50829 -0.11765 -1.38856 -1.55149 -1.37902 -2.88762 -0.52579 -1.02930 -0.81975 0.34103 0.68973 -2.07254 0.25153 -0.00291 0.02394 0.03554 -0.12763 0.02519 -0.04958 -0.09891 -0.00083 -0.06362 0.06284 0.05406 0.02141 -0.03336 -0.01598 -0.00486 -0.00261 -0.01363 -0.08728 0.00901 -0.02295 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21506 0.78609 0.93260 1.37199 1.35291 0.17184 0.53210 0.54860 0.00733 0.02551 0.01883 0.74110 1.22724 0.97920 1.00580 1.09270 0.84499 1.79001 1.79751 1.80664 0.21149 0.21074 0.20979 0.59922 0.68983 0.80077 0.34923 0.58758 0.86851 1.13253 0.85914 0.97554 0.86769 1.27683 1.07440 1.01935 0.39758 0.23159 0.36758 1.15972 0.83038 0.88584 0.73702 0.96233 1.12088 0.85169 -0.06139 0.23290 0.27776 1.17436 0.81391 0.75453 0.43939 0.88030 0.92156 0.80413 -0.19803 -0.21793 0.21325 1.17441 0.81401 0.75821 0.55454 0.91715 0.94506 0.73876 0.07037 0.15677 0.21108 1.17440 0.81400 0.75594 0.56559 0.92623 0.93269 0.74712 0.04155 0.10422 0.22295 1.17467 0.81377 0.77731 0.63175 0.90605 0.83593 0.70977 0.05716 0.11630 0.21136 1.17439 0.81408 0.75564 0.52721 0.92634 0.91691 0.77322 0.00559 0.07024 0.21850 1.17438 0.81406 0.75540 0.52478 0.91144 0.93146 0.77363 -0.04247 0.12588 0.21388 1.17457 0.81398 0.75415 0.65671 0.76544 0.94363 0.80299 -0.01491 0.05126 0.25814 1.17444 0.81411 0.75580 0.57644 0.82873 0.90900 0.80710 0.01537 0.15373 0.24296 1.17438 0.81408 0.75709 0.52409 0.93486 0.92506 0.75911 -0.05720 0.06353 0.21457 1.17445 0.81413 0.76116 0.51592 0.92012 0.93581 0.73771 -0.01841 0.12677 0.22624 1.17440 0.81418 0.75767 0.50814 0.94526 0.90283 0.76453 0.13703 -0.06685 0.23046 1.17444 0.81419 0.77064 0.49671 0.86666 0.95011 0.76029 0.14327 0.16148 0.21612 0.50886 0.20970 0.51182 0.22754 0.51133 0.22989 0.51129 0.23054 0.50339 0.18993 0.51400 0.24222 0.51285 0.25206 0.51555 0.23666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br S O N C C C C C C C C C C C C H H H H H H H H 0.037126 0.187643 -0.202245 0.002884 0.414529 -0.340358 -0.284665 -0.234066 -0.182120 -0.182450 -0.205960 -0.277671 -0.109575 -0.193892 -0.167637 -0.353914 0.281436 0.260638 0.258784 0.258175 0.306680 0.243773 0.235093 0.247791 0.00000 -5.01180888e-01 4.15945364e-01 -7.42284954e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2739 1.0572 -0.1887 1.6662 -89.9105 -106.1249 -113.7193 -3.5263 -0.4305 -1.1043 13.3411 -2.8733 -10.4677 -3.5263 -0.4305 -1.1043 -312.2369 58.4917 -6.7407 -31.6086 31.4791 3.4496 -49.3621 18.8279 -4.2234 -4.0965 -8686.0948 -786.5820 -205.4010 -51.8348 229.7511 -106.7716 67.9634 316.4210 81.8561 -1584.9164 -1717.1421 -176.1837 -25.9700 96.1432 -23.7583 0 -1002.6245451 4.666E-9 4.063E-5 9.9187655,-2.1362543,-7.7825111,-2.6217223,-0.320097,-0.8210107 C01 [X(C12H8Br1N1O1S1)] -0.5011809 0.4159454 -0.0742285 @ -0.000010685 0.000006010 0.000004168 -0.000030543 -0.000067408 0.000003445 -0.000008498 0.000025340 0.000001561 -0.000074901 -0.000102380 0.000007930 0.000001279 -0.000028902 0.000000396 0.000056521 0.000016348 -0.000009667 -0.000029019 0.000034732 0.000001541 0.000002724 -0.000019911 0.000005494 -0.000068569 0.000027001 -0.000001148 0.000013335 0.000013631 -0.000000625 0.000048248 -0.000055122 0.000010519 0.000052335 0.000201595 -0.000004909 -0.000074456 -0.000010468 -0.000021377 -0.000050287 -0.000030505 0.000004051 -0.000008659 0.000050731 -0.000013612 0.000129077 -0.000022875 0.000015441 -0.000009049 -0.000007978 0.000004494 0.000027859 -0.000012501 -0.000000578 0.000011387 -0.000006281 -0.000002152 -0.000004051 -0.000005288 0.000008051 0.000050914 -0.000016445 -0.000002206 0.000000097 0.000003361 0.000002649 -0.000002578 -0.000000954 -0.000008345 -0.000022482 0.000008270 -0.000005121 286.1034999999998 AuxInfo=1/0/N:14,15,13,6,7,9,10,16,5,11,12,8,1,4,3,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:24BrSO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s2s4;s12;s13;s14;s4s15;s6;s7;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000264043 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8BrNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1034999999998 0 1 AuxInfo=1/0/N:14,15,13,6,7,9,10,16,5,11,12,8,1,4,3,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:24BrSO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s2s4;s12;s13;s14;s4s15;s6;s7;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30883.inp" -scrdir="/scratch/" chk=000264043-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 000264043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000054 0.121296 0.026320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.337866e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.9655360549 185 423 185 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.1034999999998 AuxInfo=1/0/N:14,15,13,6,7,9,10,16,5,11,12,8,1,4,3,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:24BrSO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s2s4;s12;s13;s14;s4s15;s6;s7;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.284786 0.000000 6.983301 2.777513 0.000000 9.921905 2.651235 4.553454 0.000000 4.775236 2.821613 2.417043 5.426470 0.000000 4.236331 4.150684 2.827648 6.668471 1.422070 0.000000 4.237370 3.075647 3.713351 5.691320 1.420308 2.451179 0.000000 6.268969 1.872553 1.255861 4.204448 1.495749 2.488423 2.572721 0.000000 2.921112 5.279139 4.235677 7.884870 2.461035 1.408132 2.835776 3.798664 0.000000 2.918349 4.477935 4.874195 7.073055 2.457372 2.829946 1.409354 3.853512 2.464347 0.000000 1.957520 5.391851 5.064289 8.041162 2.817720 2.427945 2.431895 4.311672 1.412094 1.411822 0.000000 9.032857 1.855899 3.213146 1.355459 4.358967 5.492527 4.885345 3.004130 6.779331 6.294579 7.101182 0.000000 9.569155 2.917491 2.941934 2.446818 4.793951 5.651851 5.644223 3.302438 7.034107 7.027880 7.611655 1.415485 0.000000 10.982182 4.185600 4.266292 2.820461 6.207039 7.034161 7.034090 4.714748 8.425763 8.425858 9.024694 2.413206 1.413393 0.000000 11.766504 4.609451 5.384104 2.436804 7.033910 8.028076 7.647571 5.589116 9.381891 9.056909 9.821883 2.763997 2.447970 1.414182 0.000000 11.238219 3.954298 5.453775 1.363076 6.655085 7.821719 7.020536 5.333496 9.094918 8.412186 9.337040 2.330392 2.787435 2.425948 1.412950 0.000000 5.099314 4.502179 2.469152 6.807949 2.171299 1.094436 3.436466 2.653330 2.178214 3.924251 3.427288 5.530662 5.410750 6.722406 7.850798 7.839379 0.000000 5.078975 2.596094 4.075614 5.033964 2.191230 3.450306 1.094607 2.827094 3.930285 2.160953 3.418812 4.447834 5.434960 6.760062 7.184082 6.392899 4.348640 0.000000 3.025500 6.268946 4.887858 8.832377 3.453734 2.178217 3.929170 4.666384 1.093412 3.453553 2.181984 7.670404 7.787653 9.147766 10.188249 9.999095 2.519618 5.023646 0.000000 3.019219 5.049450 5.845918 7.521441 3.449438 3.923085 2.177379 4.745781 3.452760 1.093162 2.180598 6.902969 7.778601 9.148858 9.655720 8.881595 5.017410 2.489684 4.353696 0.000000 9.022761 3.109363 2.114190 3.422174 4.298157 4.933147 5.361347 2.828803 6.339367 6.679591 7.077371 2.185269 1.090826 2.196784 3.450189 3.877470 4.540021 5.367304 6.998115 7.537319 0.000000 11.548614 5.083709 4.631303 3.915506 6.801964 7.458015 7.766976 5.312902 8.865607 9.128642 9.599064 3.412200 2.172514 1.095060 2.185241 3.428183 6.995635 7.604493 9.489506 9.921236 2.531884 0.000000 12.856504 5.699565 6.388170 3.416821 8.115986 9.080603 8.741426 6.660944 10.445466 10.150745 10.909930 3.857469 3.449346 2.194020 1.094093 2.180171 8.856816 8.267393 11.230345 10.743288 4.374018 2.543117 0.000000 11.970184 4.729371 6.487245 2.087437 7.513716 8.743914 7.732929 6.267147 9.971687 9.093464 10.109289 3.301105 3.881813 3.434112 2.193465 1.095336 8.831277 6.998749 10.912900 9.462014 4.971165 4.358455 2.536429 0.000000 C12H8BrNOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.1034999999998 AuxInfo=1/0/N:14,15,13,6,7,9,10,16,5,11,12,8,1,4,3,2/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:24BrSO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s2s3s5;s6;s7;s1s9s10;s2s4;s12;s13;s14;s4s15;s6;s7;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8565807 0.1043491 0.0988021 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= 6670 NPrTT= 33497 LenC2= 5848 LenP2D= 19013. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 8.24D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1002.35283499441 -1002.00280825239 0.350026742027 -1002.42393778768 -0.421129535292 -1002.60388689779 -0.179949110115 -1002.61769936512 -0.013812467329 -1002.62360660509 -0.005907239962 -1002.62440383194 -0.000797226856 -1002.62452678931 -0.000122957370 -1002.62456024572 -0.000033456411 -1002.62456129416 -0.000001048434 -1002.62456303318 -0.000001739022 -1002.62456308436 -0.000000051177 -1002.62456309484 -0.000000010481 -1002.62456309628 -0.000000001442 -1002.62456309647 -0.000000000189 -1002.62456309650 -0.000000000029 -1002.62456309650 -0.000000000006 -1002.62456310 17 9.897451837470e+02 -4.369493706653e+03 1.366158423754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=151355743. IVT= 123793 IEndB= 123793 NGot= 939524096 MDV= 791385689 LenX= 791385689 LenY= 791351023 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523667 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=151239434. 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 9.91D-15 1.33D-09 XBig12= 7.89D+02 1.50D+01. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.91D-15 1.33D-09 XBig12= 2.25D+02 2.31D+00. 72 vectors produced by pass 2 Test12= 9.91D-15 1.33D-09 XBig12= 1.35D+00 2.22D-01. 72 vectors produced by pass 3 Test12= 9.91D-15 1.33D-09 XBig12= 1.68D-03 7.33D-03. 65 vectors produced by pass 4 Test12= 9.91D-15 1.33D-09 XBig12= 6.13D-07 1.32D-04. 15 vectors produced by pass 5 Test12= 9.91D-15 1.33D-09 XBig12= 5.71D-11 8.46D-07. 2 vectors produced by pass 6 Test12= 9.91D-15 1.33D-09 XBig12= 7.55D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.119 2.382 156.987 0.698 0.073 60.513 572.561 2.857 395.972 1.520 -0.723 88.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1155.800S Tue Mar 6 03:56:02 2018 -88.11495 -18.78456 -14.01544 -10.02793 -9.98627 -9.98426 -9.95218 -9.95069 -9.94272 -9.94139 -9.94086 -9.93896 -9.93658 -9.92829 -9.92599 -7.71638 -5.73917 -5.73332 -5.72742 -0.98323 -0.88767 -0.82236 -0.77203 -0.74536 -0.74018 -0.71179 -0.70789 -0.67469 -0.59796 -0.58831 -0.58304 -0.56380 -0.52625 -0.48312 -0.45851 -0.45178 -0.44790 -0.43060 -0.42316 -0.40834 -0.40624 -0.39395 -0.38862 -0.37786 -0.37519 -0.35786 -0.35613 -0.34535 -0.33760 -0.31116 -0.29368 -0.28283 -0.26900 -0.26641 -0.25977 -0.24128 -0.23463 -0.22138 -0.22069 -0.11443 -0.07236 -0.06894 -0.06008 -0.05875 -0.02542 -0.00349 0.00265 0.03685 0.04616 0.05131 0.07119 0.08348 0.09188 0.10746 0.11957 0.12403 0.13307 0.14343 0.14918 0.16472 0.16640 0.17947 0.18846 0.19369 0.21509 0.22514 0.24614 0.24901 0.25914 0.26061 0.27785 0.28504 0.29165 0.29668 0.30833 0.31691 0.32091 0.32598 0.32957 0.33063 0.33697 0.34424 0.35320 0.36488 0.36817 0.36979 0.37534 0.37860 0.37994 0.38993 0.39209 0.39384 0.40087 0.40979 0.42382 0.43039 0.43423 0.43842 0.45865 0.47273 0.47947 0.48720 0.51050 0.53115 0.55679 0.56687 0.58410 0.59039 0.59444 0.60542 0.61274 0.61991 0.62194 0.63581 0.66112 0.69764 0.71166 0.73494 0.74211 0.75929 0.80625 0.82487 0.86378 0.88081 0.89873 0.90238 0.92177 0.93343 0.94615 0.96830 0.99017 1.00319 1.02733 1.04273 1.10506 1.14301 1.16727 1.20798 1.23919 1.29718 1.33753 1.37463 1.43301 1.45306 1.69097 5.10411 5.15175 5.32223 7.39342 7.58018 22.24770 22.30881 22.46165 22.47867 22.53404 22.54116 22.55591 22.61226 22.64172 22.67106 22.71641 22.74678 31.51069 41.52129 191.75857 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br S O N C C C C C C C C C C C C H H H H H H H H 0.037105 0.187723 -0.202182 0.002882 0.414535 -0.340477 -0.284605 -0.234190 -0.182163 -0.182387 -0.205959 -0.277670 -0.109562 -0.193895 -0.167676 -0.353883 0.281486 0.260611 0.258790 0.258153 0.306689 0.243770 0.235117 0.247787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br S O N C C C C C C C C C C C C 0.037105 0.187723 -0.202182 0.002882 0.414535 -0.058991 -0.023994 -0.234190 0.076627 0.075766 -0.205959 -0.277670 0.197127 0.049875 0.067441 -0.106096 0.00000 -4.90544521e-01 4.34582033e-01 -1.76314406e-02 3.57119172e+02 2.38187702e+00 1.56987329e+02 6.97625932e-01 7.27658617e-02 6.05125539e+01 -6.8451 0.0004 0.0009 0.0011 3.2510 4.1343 17.3296 25.9009 36.7356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3801 25.8809 36.6464 63.0727 82.6585 139.9179 174.4959 184.6387 245.5453 255.2037 280.8927 332.5936 400.6677 405.5446 427.6316 454.8832 464.0222 475.7268 551.3741 606.2274 620.1809 621.0594 692.8557 699.8092 723.2744 748.2340 776.2221 833.4070 851.0259 866.5570 912.3503 947.2041 964.1803 969.3608 990.5286 996.3126 1012.6556 1036.8212 1060.6058 1067.6889 1105.8774 1118.4630 1170.7086 1187.3092 1206.2448 1284.6624 1298.8653 1321.4086 1368.0499 1396.0352 1403.4105 1430.7874 1467.4843 1554.3409 1560.6128 1564.1189 1588.7905 1598.2627 3139.0131 3148.8924 3153.3965 3158.3638 3173.2992 3176.4586 3179.6864 3191.7072 7.5525 4.5671 7.3169 8.6147 9.5517 9.7867 5.5880 9.4038 7.2238 6.2893 10.9099 6.7295 2.8733 3.3923 14.4193 10.9371 3.7186 3.2871 10.1335 7.5949 6.1885 5.6359 7.9886 7.1626 3.7344 3.7989 1.3192 1.3080 1.4807 7.7604 1.2724 6.7008 1.4275 1.3674 1.3631 4.6212 1.3141 2.8983 2.7516 2.2834 2.1923 1.3721 1.0906 1.4401 2.2645 1.5028 1.2611 9.7517 4.8607 3.9494 1.8836 1.8814 2.2498 5.4910 7.7058 6.1216 6.2518 9.6243 1.0875 1.0919 1.0893 1.0887 1.0992 1.0961 1.0974 1.0971 0.0012 0.0018 0.0058 0.0202 0.0385 0.1129 0.1002 0.1889 0.2566 0.2413 0.5072 0.4386 0.2718 0.3287 1.5536 1.3334 0.4718 0.4383 1.8151 1.6445 1.4024 1.2808 2.2595 2.0667 1.1510 1.2531 0.4683 0.5353 0.6318 3.4334 0.6240 3.5421 0.7819 0.7570 0.7880 2.7027 0.7939 1.8357 1.8236 1.5336 1.5797 1.0113 0.8807 1.1961 1.9413 1.4613 1.2535 10.0324 5.3598 4.5350 2.1858 2.2692 2.8546 7.8161 11.0576 8.8237 9.2979 14.4849 6.3134 6.3791 6.3820 6.3987 6.5212 6.5162 6.5371 6.5846 1.2229 0.2413 1.1658 0.2939 3.1032 4.5144 0.9322 5.2930 0.8854 3.1198 0.0459 18.0982 0.1137 5.2100 7.9242 10.5953 13.8303 4.2669 34.8504 3.8322 9.5863 14.9081 45.1219 29.4569 5.7017 5.7738 76.5507 11.1848 51.8153 399.5752 0.3576 9.5622 1.6565 0.2380 1.1131 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