Gaussian 09 GINC-KIMIK2027 CBGUSER 000292703 EM64L-G09RevD.01 9-Apr-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 294.0592999999998 0 1 AuxInfo=1/0/N:10,16,17,14,15,9,8,12,11,7,18,13,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28BrOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4s7;s4;s13;s13;s14;s15;s1s16s17;s8;s9;s10;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13796.inp" -scrdir="/scratch/" chk=000292703.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 000292703 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 1 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 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 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 5 11 6 11 12 13 6 8 9 8 10 12 19 10 20 21 22 23 24 14 15 16 25 17 26 18 27 18 28 1.9103 1.3897 1.4645 1.3851 1.4686 1.2927 1.4269 1.4281 1.3746 1.3778 1.4217 1.4 1.4822 1.0919 1.4121 1.0863 1.0908 1.0979 1.0979 1.105 1.4083 1.4083 1.3955 1.0892 1.3955 1.0892 1.3975 1.0916 1.3975 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 6 12 2 2 6 3 3 5 8 8 10 5 5 7 6 6 10 7 7 9 2 2 2 3 3 22 4 4 7 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 11 13 6 8 8 5 9 9 10 12 12 7 19 19 10 20 20 9 21 21 3 22 23 22 23 23 7 24 24 14 15 15 16 25 25 17 26 26 18 27 27 18 28 28 16 17 17 106.0453 106.0445 122.9304 109.8487 127.8783 122.273 110.0055 128.0233 121.9712 121.4113 120.2746 118.3141 116.1046 122.7338 121.1616 116.1324 122.2292 121.6384 122.1074 120.0394 117.8532 108.0561 107.9804 107.9801 107.7733 107.7733 116.9857 120.0588 125.2873 114.6539 119.612 119.6123 120.4852 119.631 120.1233 120.239 119.6311 120.1234 120.2389 119.3568 119.8826 120.7606 119.3568 119.8828 120.7605 119.231 119.2309 121.5381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 11 11 5 5 5 11 11 6 6 6 13 13 12 12 2 2 8 8 2 2 6 6 3 3 5 5 10 10 12 12 8 8 12 12 8 8 10 10 6 6 20 20 4 4 15 15 4 4 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 28 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 11 11 11 6 6 11 11 11 12 12 13 13 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 8 3 22 23 5 9 2 22 23 7 24 14 15 3 9 3 9 7 19 7 19 10 20 10 20 5 19 5 19 9 21 9 21 4 24 4 24 7 21 7 21 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 1 17 1 17 1 16 1 16 -0.0032 179.9975 0.0048 -116.313 116.3224 0.0028 -179.9979 -0.0047 116.4477 -116.4567 179.995 0.002 93.0816 -93.0772 0.0003 -179.9992 179.9997 0.0002 179.9987 -0.0036 -0.0006 179.9971 -179.9988 0.0011 0.0005 -179.9996 0.0003 -179.9975 -179.9993 0.003 0.0005 179.9994 -180.0 -0.0011 -0.0573 179.9364 179.9432 -0.0631 -0.0009 -179.9998 179.9993 0.0004 173.7312 -5.3345 -0.0552 -179.1209 -173.7312 5.3348 0.0552 179.1212 0.2092 -179.7664 179.2738 -0.7017 -0.2091 179.7664 -179.2741 0.7014 179.6534 -0.3722 -0.3713 179.6031 -179.6534 0.3722 0.3713 -179.6031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 8128 NPrTT= 41721 LenC2= 6958 LenP2D= 22908. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 4.80D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01001 0.01006 0.01335 0.01661 0.01757 0.01806 0.01891 0.01945 0.02002 0.02012 0.02018 0.02038 0.02055 0.02071 0.02108 0.02123 0.02130 0.02136 0.02138 0.02139 0.02190 0.02240 0.03111 0.07359 0.10060 0.11504 0.11796 0.13850 0.15999 0.16000 0.16000 0.16000 0.16000 0.16024 0.16089 0.18084 0.21744 0.22000 0.22217 0.22618 0.23503 0.24165 0.24556 0.24660 0.24934 0.24964 0.25000 0.25036 0.26137 0.31597 0.33154 0.33911 0.33918 0.34536 0.34604 0.34627 0.34726 0.34906 0.34909 0.35014 0.35263 0.35602 0.38209 0.40324 0.40586 0.41384 0.41657 0.42020 0.44140 0.44780 0.45122 0.45789 0.46112 0.46570 0.47993 0.48576 0.50852 0.69007 RFO step: Lambda=-1.00961269D-06. 1 2 0.00059057 0.00000022 0.00000015 0.00000002 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 R26 R27 R28 R29 R30 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.71762 2.67608 2.80711 2.66368 2.81930 2.46843 2.68496 2.67900 2.62422 2.63999 2.70669 2.68515 2.78158 2.06460 2.68169 2.06433 2.07129 2.08492 2.08491 2.09872 2.68576 2.68577 2.66769 2.06874 2.66769 2.06874 2.66443 2.06739 2.66443 2.06739 1.84858 1.84573 2.13465 1.92254 2.22769 2.13296 1.93068 2.22346 2.12905 2.10600 2.09941 2.07778 2.03902 2.15281 2.09136 2.03473 2.12009 2.12836 2.12461 2.08076 2.07782 1.87725 1.90660 1.90660 1.89932 1.89933 1.97238 2.13704 2.12306 2.02308 2.10059 2.10062 2.07977 2.10376 2.08568 2.09371 2.10376 2.08568 2.09371 2.08155 2.09709 2.10454 2.08155 2.09710 2.10454 2.08365 2.08365 2.11589 -0.00005 3.14155 0.00008 -2.05873 2.05890 0.00005 -3.14155 -0.00008 2.06344 -2.06360 -3.14154 -0.00005 1.60764 -1.60573 0.00000 -3.14158 3.14158 0.00000 3.14158 -0.00003 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14157 -3.14158 0.00002 -0.00001 -3.14157 3.14157 0.00001 0.00003 -3.14147 -3.14155 0.00013 0.00001 3.14157 -3.14158 -0.00002 3.08385 -0.04887 0.01319 -3.11953 -3.08384 0.04886 -0.01318 3.11953 -0.00523 3.13587 3.12745 -0.01464 0.00521 -3.13588 -3.12746 0.01464 -3.14106 -0.00296 0.00103 3.13913 3.14107 0.00297 -0.00103 -3.13913 0.00010 0.00017 -0.00022 -0.00006 0.00009 0.00016 0.00023 -0.00001 0.00007 0.00016 -0.00007 0.00022 0.00014 -0.00002 -0.00016 -0.00003 0.00000 -0.00006 -0.00006 -0.00010 -0.00003 -0.00002 0.00006 -0.00002 0.00007 -0.00001 0.00004 -0.00004 0.00004 -0.00004 -0.00010 -0.00010 -0.00001 0.00001 -0.00004 0.00003 0.00004 -0.00007 0.00003 0.00002 0.00007 -0.00008 -0.00005 0.00000 0.00006 -0.00007 -0.00007 0.00013 0.00004 -0.00010 0.00006 0.00015 -0.00007 -0.00007 -0.00008 -0.00008 0.00014 -0.00010 0.00007 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00004 -0.00008 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00010 0.00001 0.00007 0.00004 0.00005 -0.00005 -0.00016 0.00000 0.00001 -0.00003 0.00004 -0.00007 0.00000 -0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00005 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00004 -0.00006 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00005 0.00006 0.00000 -0.00006 0.00006 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00010 0.00009 0.00002 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00009 0.00002 0.00007 -0.00004 -0.00009 -0.00002 -0.00007 0.00000 -0.00001 -0.00004 -0.00006 -0.00001 0.00001 0.00004 0.00006 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00061 0.00044 -0.00059 -0.00008 0.00031 0.00026 0.00049 -0.00008 0.00016 0.00037 -0.00018 0.00054 0.00032 -0.00004 -0.00042 -0.00009 0.00000 -0.00018 -0.00018 -0.00030 -0.00005 -0.00005 0.00013 -0.00003 0.00014 -0.00003 0.00009 -0.00012 0.00008 -0.00012 -0.00041 -0.00049 -0.00008 0.00010 -0.00022 0.00013 0.00020 -0.00035 0.00015 0.00006 0.00027 -0.00033 -0.00023 -0.00005 0.00028 -0.00030 -0.00052 0.00081 0.00019 -0.00065 0.00045 0.00061 -0.00041 -0.00041 -0.00050 -0.00050 0.00120 -0.00045 0.00025 0.00020 -0.00003 0.00001 0.00001 -0.00002 -0.00026 0.00028 -0.00002 -0.00025 0.00027 0.00015 -0.00012 -0.00003 0.00014 -0.00011 -0.00003 0.00012 0.00013 -0.00025 0.00001 0.00000 -0.00002 0.00046 -0.00049 -0.00001 0.00000 0.00001 -0.00041 0.00043 -0.00022 0.00007 0.00085 0.00068 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00014 -0.00014 0.00014 -0.00014 -0.00002 0.00000 -0.00001 0.00001 -0.00032 -0.00030 -0.00015 -0.00013 0.00034 0.00029 0.00017 0.00012 0.00006 0.00012 0.00003 0.00009 -0.00010 -0.00015 -0.00005 -0.00009 -0.00036 0.00002 -0.00041 -0.00004 0.00038 0.00000 0.00042 0.00005 0.00059 0.00054 -0.00058 -0.00001 0.00035 0.00031 0.00044 -0.00024 0.00016 0.00038 -0.00020 0.00058 0.00025 -0.00004 -0.00050 -0.00010 -0.00002 -0.00018 -0.00018 -0.00031 -0.00006 -0.00006 0.00011 -0.00004 0.00012 -0.00003 0.00004 -0.00013 0.00003 -0.00013 -0.00042 -0.00052 -0.00013 0.00010 -0.00025 0.00014 0.00024 -0.00041 0.00017 0.00003 0.00029 -0.00032 -0.00023 -0.00001 0.00025 -0.00031 -0.00057 0.00087 0.00019 -0.00071 0.00051 0.00060 -0.00040 -0.00040 -0.00051 -0.00051 0.00120 -0.00044 0.00015 0.00030 -0.00001 0.00003 -0.00002 0.00000 -0.00027 0.00027 0.00001 -0.00027 0.00026 0.00010 -0.00009 -0.00001 0.00010 -0.00009 -0.00001 0.00009 0.00009 -0.00018 0.00001 0.00000 -0.00002 0.00047 -0.00050 -0.00001 0.00000 0.00001 -0.00040 0.00043 -0.00022 0.00007 0.00085 0.00070 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00014 -0.00013 0.00014 -0.00013 -0.00001 0.00000 -0.00001 0.00001 -0.00028 -0.00021 -0.00013 -0.00006 0.00030 0.00020 0.00015 0.00006 0.00006 0.00011 -0.00001 0.00004 -0.00011 -0.00014 0.00000 -0.00004 -0.00038 -0.00001 -0.00042 -0.00006 0.00040 0.00003 0.00043 0.00007 3.71822 2.67662 2.80653 2.66367 2.81966 2.46874 2.68540 2.67876 2.62438 2.64037 2.70648 2.68573 2.78183 2.06455 2.68120 2.06423 2.07127 2.08474 2.08473 2.09842 2.68570 2.68571 2.66780 2.06871 2.66781 2.06871 2.66447 2.06725 2.66446 2.06725 1.84816 1.84521 2.13452 1.92264 2.22744 2.13310 1.93092 2.22304 2.12922 2.10604 2.09969 2.07746 2.03878 2.15280 2.09161 2.03443 2.11952 2.12923 2.12480 2.08005 2.07833 1.87785 1.90620 1.90620 1.89881 1.89882 1.97358 2.13660 2.12321 2.02338 2.10058 2.10065 2.07975 2.10376 2.08540 2.09398 2.10377 2.08541 2.09397 2.08166 2.09700 2.10453 2.08165 2.09701 2.10453 2.08374 2.08374 2.11571 -0.00004 3.14156 0.00007 -2.05826 2.05840 0.00004 -3.14155 -0.00007 2.06303 -2.06317 3.14142 0.00002 1.60849 -1.60503 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00002 0.00000 3.14158 -3.14159 0.00000 0.00001 3.14159 0.00000 -3.14158 -3.14159 0.00002 0.00000 -3.14158 3.14159 0.00001 0.00017 3.14158 -3.14142 -0.00001 -0.00001 3.14157 -3.14159 -0.00001 3.08357 -0.04908 0.01306 -3.11960 -3.08354 0.04907 -0.01303 3.11958 -0.00517 3.13597 3.12744 -0.01460 0.00510 -3.13602 -3.12746 0.01460 -3.14144 -0.00298 0.00060 3.13907 3.14147 0.00301 -0.00059 -3.13906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000061 0.002376 0.000591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.019369e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 5 11 6 11 12 13 6 8 9 8 10 12 19 10 20 21 22 23 24 14 15 16 25 17 26 18 27 18 28 1.9673 1.4161 1.4855 1.4096 1.4919 1.3062 1.4208 1.4177 1.3887 1.397 1.4323 1.4209 1.472 1.0925 1.4191 1.0924 1.0961 1.1033 1.1033 1.1106 1.4212 1.4212 1.4117 1.0947 1.4117 1.0947 1.41 1.094 1.41 1.094 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 6 12 2 2 6 3 3 5 8 8 10 5 5 7 6 6 10 7 7 9 2 2 2 3 3 22 4 4 7 4 4 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 11 13 6 8 8 5 9 9 10 12 12 7 19 19 10 20 20 9 21 21 3 22 23 22 23 23 7 24 24 14 15 15 16 25 25 17 26 26 18 27 27 18 28 28 16 17 17 105.916 105.7523 122.3066 110.1532 127.6371 122.2097 110.6199 127.3947 121.9854 120.6651 120.287 119.0479 116.827 123.3468 119.8262 116.5816 121.4722 121.9461 121.7312 119.2188 119.0501 107.5586 109.2401 109.2403 108.8232 108.8234 113.009 122.4435 121.6425 115.9139 120.3551 120.3567 119.1622 120.5367 119.5006 119.9608 120.5368 119.5007 119.9606 119.2642 120.1546 120.5812 119.264 120.1548 120.5811 119.3841 119.3841 121.2316 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 11 11 5 5 5 11 11 6 6 6 13 13 12 12 2 2 8 8 2 2 6 6 3 3 5 5 10 10 12 12 8 8 12 12 8 8 10 10 6 6 20 20 4 4 15 15 4 4 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 11 11 11 6 6 11 11 11 12 12 13 13 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 8 3 22 23 5 9 2 22 23 7 24 14 15 3 9 3 9 7 19 7 19 10 20 10 20 5 19 5 19 9 21 9 21 4 24 4 24 7 21 7 21 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 1 17 1 17 1 16 1 -0.003 179.9978 0.0046 -117.9567 117.9662 0.0027 -179.9976 -0.0045 118.2262 -118.2355 180.0029 -0.0026 92.1113 -92.0016 0.0002 -179.9995 179.9994 -0.0002 179.9992 -0.0015 0.0001 179.9994 -179.9997 0.0002 -0.0001 179.9998 0.0004 -179.999 -179.9993 0.0013 -0.0007 -179.999 179.999 0.0007 0.0019 180.0071 -179.9978 0.0074 0.0006 179.9988 -179.9993 -0.0011 176.6918 -2.8001 0.7558 -178.7361 -176.6911 2.7997 -0.7552 178.7357 -0.2997 179.6719 179.1899 -0.8385 0.2984 -179.6726 -179.1901 0.839 -179.9697 -0.1698 0.0589 179.8588 179.9703 0.1704 -0.0589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 294.0592999999998 AuxInfo=1/0/N:10,16,17,14,15,9,8,12,11,7,18,13,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28BrOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4s7;s4;s13;s13;s14;s15;s1s16s17;s8;s9;s10;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.217430 0.000000 12.455919 2.373821 0.000000 6.109463 5.252408 6.349803 0.000000 10.308091 1.389740 2.304656 4.217431 0.000000 11.133736 2.306190 1.385134 5.047528 1.428077 0.000000 8.401935 3.711636 4.132196 2.405749 2.372876 2.763533 0.000000 8.933540 2.483252 3.608054 2.848591 1.374555 2.454604 1.421740 0.000000 10.749010 3.611722 2.483539 4.862122 2.453837 1.377780 2.460799 2.891559 0.000000 9.381135 4.129356 3.701885 3.651550 2.756478 2.367750 1.399970 2.460886 1.412126 0.000000 12.534065 1.464543 1.468617 6.476795 2.280654 2.280326 4.592802 3.629593 3.633455 4.586764 0.000000 6.963920 4.992142 5.614312 1.292702 3.743860 4.244679 1.482244 2.518576 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4.693402 4.692202 5.989217 5.988279 6.525411 0.000000 11.543407 4.467851 2.815612 5.812219 3.449709 2.162125 3.447684 3.977878 1.086321 2.187134 4.189259 4.661896 7.051942 7.803558 7.804175 9.117722 9.118249 9.691611 5.069690 0.000000 9.208030 5.218919 4.611925 3.961419 3.847280 3.352619 2.163055 3.446119 2.150209 1.090838 5.615883 2.673505 4.952713 5.676846 5.677719 6.894961 6.895677 7.412653 4.349141 2.491925 0.000000 13.070745 2.084009 2.084878 7.065962 2.982702 2.980962 5.245148 4.266987 4.269053 5.238467 1.097939 6.638039 8.469977 9.107012 9.354390 10.477716 10.692894 11.186333 4.757902 4.750952 6.246525 0.000000 13.071042 2.084005 2.084876 7.066350 2.982768 2.981026 5.245242 4.267071 4.269132 5.238558 1.097938 6.638136 8.470310 9.355291 9.106741 10.693711 10.477513 11.186642 4.757996 4.751026 6.246622 1.872149 0.000000 6.874096 5.884732 6.167996 2.131325 4.560058 4.783813 2.187372 3.472432 4.029092 2.617170 6.765617 1.105026 2.722841 3.473977 3.473902 4.614753 4.614696 5.072250 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0.00035 0.00047 0.00071 0.00287 -0.00136 0.00008 0.00030 0.00008 0.00007 0.00168 0.00031 0.00184 0.00024 -0.00016 0.00070 -0.00445 -0.00128 -0.00150 -0.00924 0.00422 -0.00088 0.01023 -0.00031 -0.00244 -0.00076 0.00084 0.00529 -0.00203 -0.00737 0.01657 -0.01418 0.00021 0.02127 -0.00534 -0.00758 -0.01894 -0.00805 0.07733 0.03352 0.13062 0.01027 -0.00686 0.00279 0.01086 -0.02219 -0.05665 0.00107 -0.07911 -0.02805 0.10583 0.02978 -0.04841 0.02489 -0.02053 -0.00149 0.02191 0.01626 -0.01643 -0.04127 0.00629 -0.01435 0.02369 -0.15943 -0.04663 -0.00114 0.26499 -0.00702 -0.00923 -0.06532 -0.02484 0.07923 -0.17267 0.00160 -0.24449 -0.24129 0.13842 0.02165 -0.05010 0.19495 0.62194 0.25997 -0.01258 -0.43725 -0.11090 0.22161 0.35747 -0.92725 0.01906 -0.32930 -0.19074 -0.40915 -0.09476 0.26317 0.32010 0.27558 0.29513 0.48296 0.10417 0.91505 0.04214 0.15560 -0.43027 0.41631 -1.24587 -0.00349 0.11067 1.70271 -0.66955 -0.36563 -0.47529 0.21399 -0.36955 0.45343 0.24017 0.32450 1.90830 -0.34299 0.57324 -0.06826 0.76274 -0.24904 0.14065 0.20488 0.15628 -0.63138 0.27028 -0.36122 -0.59606 0.69169 0.47522 0.05548 1.18818 0.22460 -0.70483 0.58729 0.84718 -1.64009 1.47235 0.35580 -1.12365 0.28683 -0.53722 2.35167 -0.27410 -0.79969 -0.01316 -0.10764 -0.04520 0.25153 0.04995 -0.06606 0.34989 0.12625 0.13309 -0.19801 -0.37909 -1.09359 0.04350 -1.15446 -0.16219 0.13043 -0.00707 1.49414 0.22257 0.00884 -0.04131 -0.69211 2.13091 0.44770 1.89191 -0.62791 -0.51690 2.35763 -1.29730 -0.02590 2.48611 -0.22299 0.04832 0.10905 -0.75834 -0.04975 -0.03298 -0.00248 0.02369 0.11286 0.01302 0.12445 -0.01796 -0.02575 0.02162 -0.01160 0.01147 -0.01272 0.08303 -0.05291 0.00349 0.00368 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21213 0.78792 0.94251 1.35725 1.37420 0.16590 0.55436 0.53746 0.00819 0.02164 0.02990 1.13235 0.85929 0.95147 0.89854 0.96335 1.13522 1.33274 0.15238 0.35617 0.46473 1.13235 0.85930 0.95192 0.89747 1.08443 1.02231 1.32399 0.29630 0.20910 0.46239 1.15964 0.83043 0.87027 0.78912 0.96533 1.11307 0.87108 -0.02186 0.25538 0.28307 1.17435 0.81389 0.77428 0.29364 0.94086 0.78660 0.85158 -0.07940 0.02263 0.21274 1.17437 0.81393 0.77813 0.29086 0.75486 0.97595 0.84261 0.01022 -0.01597 0.20156 1.17433 0.81399 0.75610 0.40510 0.90648 0.91680 0.79637 -0.14080 -0.35366 0.22086 1.17427 0.81401 0.74490 0.57612 0.91355 0.95140 0.78648 0.11530 0.19607 0.21672 1.17428 0.81413 0.74590 0.52975 0.92765 0.92601 0.80186 0.06335 0.11437 0.24346 1.17435 0.81407 0.75103 0.54828 0.91761 0.94102 0.76596 0.10144 0.11669 0.25384 1.17458 0.81395 0.77961 0.61147 0.77893 0.69650 1.03715 0.05227 0.05197 0.22328 1.17448 0.81398 0.77313 0.54976 0.91721 0.92820 0.72292 0.06176 0.25208 0.21334 1.17438 0.81401 0.76645 0.37006 0.84167 0.79869 0.94521 -0.11908 0.20626 -0.14161 1.17434 0.81407 0.75243 0.52644 0.91996 0.78534 0.92904 0.07153 0.24871 0.16399 1.17434 0.81407 0.75243 0.52642 0.91997 0.78535 0.92902 0.07158 0.24863 0.16402 1.17437 0.81407 0.75609 0.50000 0.92464 0.76947 0.93268 -0.01943 0.22087 0.08438 1.17437 0.81407 0.75609 0.50000 0.92463 0.76949 0.93268 -0.01950 0.22092 0.08441 1.17444 0.81404 0.74532 0.65682 0.77202 0.84389 0.95168 -0.05022 0.27697 0.06082 0.50486 0.19452 0.51327 0.22731 0.51690 0.24656 0.51624 0.24005 0.51624 0.24004 0.51442 0.24822 0.51506 0.22880 0.51506 0.22880 0.51402 0.23562 0.51402 0.23562 4.3130 1.3899 0.0033 4.5314 -116.4162 -111.0723 -107.2199 -5.8183 -0.0100 -0.0144 -4.8467 0.4972 4.3496 -5.8183 -0.0100 -0.0144 419.8986 34.5193 -0.0377 97.1668 -39.1696 -0.0870 45.6261 -3.8979 0.0670 0.1199 -12349.6108 -640.8425 -346.0652 -489.8552 -0.6083 -72.6265 0.0184 -0.1485 -0.3007 -2128.8107 -1966.9847 -190.1182 -0.3548 0.0553 -54.5520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.0592999999998 AuxInfo=1/0/N:10,16,17,14,15,9,8,12,11,7,18,13,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28BrOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4s7;s4;s13;s13;s14;s15;s1s16s17;s8;s9;s10;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.451875 0.000000 12.623366 2.401987 0.000000 6.209706 5.330607 6.435539 0.000000 10.488171 1.416123 2.324670 4.281513 0.000000 11.258823 2.323476 1.409557 5.104284 1.417667 0.000000 8.483558 3.763919 4.187205 2.436358 2.403172 2.791830 0.000000 9.100986 2.517060 3.642283 2.898188 1.388677 2.457009 1.432316 0.000000 10.813297 3.649799 2.516011 4.912489 2.461631 1.397024 2.480693 2.897885 0.000000 9.426709 4.184265 3.748055 3.700200 2.783770 2.395774 1.420919 2.479219 1.419092 0.000000 12.764323 1.485458 1.491911 6.574348 2.316401 2.313969 4.662490 3.678126 3.684090 4.653461 0.000000 7.033710 5.028057 5.658783 1.306236 3.761531 4.263281 1.471950 2.518875 3.811114 2.493328 6.067169 0.000000 4.790331 6.726999 7.841977 1.420820 5.702285 6.493660 3.757806 4.318084 6.188499 4.881474 7.992176 2.389306 0.000000 4.251269 7.530184 8.647456 2.465692 6.536269 7.311785 4.625925 5.182081 6.979766 5.675047 8.792732 3.297314 1.421244 0.000000 4.251268 7.530655 8.647269 2.465714 6.536393 7.311480 4.625425 5.182249 6.978998 5.674107 8.792990 3.296552 1.421246 2.451213 0.000000 2.929189 8.904557 10.043984 3.757363 7.926408 8.698090 5.975980 6.560389 8.315582 6.973617 10.187020 4.586314 2.459996 1.411680 2.831214 0.000000 2.929187 8.904957 10.043826 3.757380 7.926513 8.697836 5.975597 6.560524 8.314941 6.972857 10.187244 4.585771 2.460001 2.831218 1.411682 2.457127 0.000000 1.967281 9.503231 10.658907 4.242590 8.522031 9.298948 6.531720 7.135450 8.893316 7.523964 10.802393 5.094165 2.823053 2.434501 2.434497 1.409957 1.409954 0.000000 8.598257 2.861642 4.512940 2.587612 2.188623 3.463472 2.191301 1.092538 3.990208 3.464287 4.247712 2.737216 3.924480 4.769177 4.769851 6.104724 6.105251 6.658429 0.000000 11.591145 4.499441 2.829638 5.873008 3.455961 2.176815 3.477365 3.990222 1.092398 2.201739 4.225654 4.694125 7.082945 7.838231 7.837247 9.138006 9.137168 9.707740 5.082590 0.000000 9.187539 5.279565 4.669052 3.995439 3.879705 3.392835 2.177364 3.465154 2.173883 1.096079 5.691397 2.690989 4.945332 5.664513 5.663139 6.856447 6.855318 7.365332 4.358949 2.529523 0.000000 13.341361 2.122253 2.122550 7.194242 3.045576 3.040786 5.345526 4.344922 4.347161 5.335127 1.103291 6.725072 8.598669 9.266342 9.506943 10.667625 10.877776 11.388603 4.840760 4.812042 6.352592 0.000000 13.341462 2.122253 2.122550 7.194325 3.045644 3.040852 5.345625 4.345006 4.347245 5.335228 1.103289 6.725172 8.598768 9.506707 9.266781 10.877581 10.668021 11.388703 4.840841 4.812116 6.352692 1.840131 0.000000 6.831299 5.943869 6.242264 2.112298 4.600180 4.833927 2.197474 3.489868 4.076533 2.658370 6.848428 1.110596 2.660517 3.410466 3.409069 4.534121 4.533076 4.986317 3.832858 4.768935 2.381096 7.510777 7.510913 0.000000 5.104974 7.223356 8.303609 2.692767 6.260655 7.011503 4.490308 4.984996 6.718679 5.494269 8.443735 3.354353 2.179611 1.094731 3.442433 2.175972 3.925873 3.428614 4.621504 7.566746 5.539060 8.804735 9.247778 3.538735 0.000000 5.104971 7.224227 8.303266 2.692805 6.260886 7.010940 4.489398 4.985307 6.717268 5.492552 8.444211 3.353029 2.179615 3.442435 1.094731 3.925870 2.175972 3.428610 4.622736 7.564945 5.536576 9.248296 8.805464 3.536353 4.345569 0.000000 3.031840 9.609453 10.737946 4.640022 8.655614 9.410817 6.749965 7.321859 9.020892 7.700959 10.878016 5.410549 3.451040 2.177458 3.925226 1.094015 3.447998 2.180454 6.869525 9.816713 7.556830 11.277513 11.627191 5.321892 2.507999 5.019874 0.000000 3.031837 9.610109 10.737684 4.640046 8.655783 9.410402 6.749364 7.322073 9.019846 7.699740 10.878387 5.409733 3.451046 3.925231 2.177462 3.447998 1.094015 2.180451 6.870355 9.815331 7.555016 11.627578 11.278110 5.320316 5.019878 2.508000 4.351351 0.000000 1.6959695 0.0776355 0.0763234 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 8128 NPrTT= 41721 LenC2= 6926 LenP2D= 22762. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 5.23D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -756.835126313362 -756.881794807443 -0.046668494081 -757.011442552976 -0.129647745533 -757.007167626312 0.004274926664 -757.042660199477 -0.035492573164 -757.050649266975 -0.007989067498 -757.051300650875 -0.000651383900 -757.051357358998 -0.000056708124 -757.051372360544 -0.000015001546 -757.051372634560 -0.000000274016 -757.051372713301 -0.000000078742 -757.051372719013 -0.000000005712 -757.051372719265 -0.000000000251 -757.051372719343 -0.000000000078 -757.051372719342 0.000000000001 -757.051372719 15 7.452408129637e+02 -3.959913478782e+03 1.357075492087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 939524096 MDV= 733306425 LenX= 733306425 LenY= 733265583 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.69685021e+00 5.46827028e-01 1.28611504e-03 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 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.021118826 -0.001050913 0.000000066 -0.001584899 -0.014686311 -0.000020711 0.013613533 0.008139277 0.000011606 -0.015217125 -0.005547773 -0.000008435 0.002205599 0.014602030 0.000019812 -0.010317892 -0.011608689 -0.000016724 -0.018460739 0.000248863 0.000006159 -0.004514474 -0.006151531 -0.000013666 -0.001365761 0.008986139 0.000011855 0.003835927 0.011501839 0.000024665 0.006208569 -0.004969498 -0.000007486 0.021063762 0.002047639 0.000010362 0.018792194 -0.001621010 -0.000006133 0.004480832 -0.000128899 -0.003214298 0.004482215 -0.000143628 0.003212505 -0.005265962 0.000692730 -0.009389532 -0.005265018 0.000646778 0.009392776 0.001827286 -0.000149389 0.000000227 -0.001679801 0.001125689 0.000001779 0.002918121 0.002867326 0.000003647 -0.003370936 0.002411235 0.000005798 0.006373063 -0.004064653 0.001035368 0.006373154 -0.004061267 -0.001051341 -0.005632016 0.001173058 -0.000007529 0.002376358 -0.000318170 -0.002449262 0.002377122 -0.000330578 0.002446664 -0.001567439 0.000197301 -0.001089863 -0.001566847 0.000192407 0.001091690 0.021118826 0.006591361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -757.057759428807 -757.057799589843 -0.000040161036 -757.057790570735 0.000009019108 -757.057803871589 -0.000013300855 -757.057804758300 -0.000000886711 -757.057804782003 -0.000000023703 -757.057804790049 -0.000000008046 -757.057804790952 -0.000000000903 -757.057804791003 -0.000000000051 -757.057804791002 0.000000000001 -757.057804791 10 7.445800930623e+02 -3.938050825932e+03 1.346518527030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 939524096 MDV= 733306425 LenX= 733306425 LenY= 733265583 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O N C C C C C C C C C C C C C C H H H H H H H H H H 0.008527 -0.246251 -0.239554 -0.115531 0.208804 0.173493 0.504432 -0.488823 -0.340755 -0.384294 -0.219724 -0.406862 0.343966 -0.385857 -0.385839 -0.157143 -0.157151 -0.245792 0.300615 0.259416 0.236536 0.243713 0.243715 0.237355 0.256141 0.256137 0.250362 0.250361 0.00000 -9.98641 -9.96341 -9.95749 -9.95065 -9.93403 -9.93230 -9.93035 -9.92604 -9.92090 -9.92088 -9.91616 -9.91614 -1.04549 -0.96239 -0.86993 -0.80621 -0.79255 -0.74493 -0.72005 -0.70548 -0.68901 -0.67164 -0.64062 -0.59738 -0.58169 -0.56368 -0.55896 -0.52361 -0.49183 -0.48518 -0.47571 -0.47024 -0.45376 -0.42796 -0.42581 -0.41341 -0.40354 -0.40077 -0.38734 -0.38167 -0.37701 -0.36431 -0.34313 -0.33750 -0.33206 -0.33092 -0.32984 -0.32468 -0.31623 -0.28490 -0.27394 -0.25037 -0.24135 -0.23760 -0.23384 -0.20059 -0.19150 -0.09413 -0.05100 -0.04879 -0.04266 -0.03972 -0.00513 0.01152 0.03746 0.04695 0.05469 0.05980 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2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21362 0.78248 0.93203 1.35736 1.37106 0.17877 0.56201 0.54549 0.00834 0.02269 0.03053 1.13241 0.85925 0.95447 0.90882 0.94956 1.12378 1.33294 0.16461 0.36429 0.47147 1.13242 0.85925 0.95510 0.90825 1.06487 1.01751 1.32274 0.29731 0.22848 0.46881 1.15963 0.83046 0.86844 0.79125 0.96097 1.11381 0.87123 -0.02675 0.25775 0.28413 1.17439 0.81391 0.77270 0.31264 0.92863 0.78579 0.84910 -0.08215 0.01149 0.21414 1.17441 0.81394 0.77659 0.31510 0.74787 0.97027 0.83721 0.00408 -0.02127 0.20455 1.17435 0.81401 0.75549 0.41539 0.90338 0.91079 0.79548 -0.14406 -0.35458 0.22396 1.17430 0.81402 0.74572 0.58656 0.90660 0.94989 0.77963 0.11788 0.19360 0.21922 1.17432 0.81415 0.74650 0.54155 0.92086 0.92009 0.79659 0.06003 0.11339 0.24576 1.17439 0.81408 0.75138 0.55970 0.91298 0.93376 0.75998 0.10104 0.11479 0.25395 1.17463 0.81398 0.77830 0.62202 0.77790 0.68294 1.03007 0.05543 0.05303 0.21437 1.17449 0.81399 0.77258 0.55438 0.91935 0.92045 0.72223 0.05719 0.25591 0.21636 1.17439 0.81403 0.76536 0.38292 0.84294 0.79407 0.93928 -0.11141 0.20780 -0.13112 1.17437 0.81409 0.75201 0.53910 0.91065 0.78221 0.92346 0.06656 0.25396 0.15799 1.17437 0.81409 0.75201 0.53908 0.91066 0.78224 0.92343 0.06656 0.25396 0.15797 1.17440 0.81410 0.75637 0.51417 0.91591 0.76633 0.92922 -0.02243 0.22665 0.08620 1.17440 0.81410 0.75636 0.51418 0.91591 0.76633 0.92923 -0.02243 0.22663 0.08623 1.17451 0.81405 0.74621 0.66447 0.74703 0.83693 0.94332 -0.01678 0.27331 0.04458 0.50455 0.19637 0.51029 0.23316 0.51394 0.24944 0.51386 0.24329 0.51386 0.24329 0.51241 0.25374 0.51265 0.23618 0.51265 0.23619 0.51236 0.23867 0.51236 0.23867 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 25 26 27 28 Br O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.004378 -0.261600 -0.254732 -0.110935 0.219356 0.177241 0.505806 -0.487424 -0.333236 -0.376052 -0.202672 -0.406919 0.321752 -0.374411 -0.374381 -0.160912 -0.160944 -0.227633 0.299078 0.256547 0.236623 0.242851 0.242855 0.233849 0.251169 0.251161 0.248972 0.248969 0.00000 1.82353962e+00 5.63962751e-01 1.13423966e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6350 1.4335 0.0029 4.8516 -117.3476 -111.7480 -107.6310 -5.6507 -0.0131 0.0011 -5.1054 0.4942 4.6112 -5.6507 -0.0131 0.0011 450.9008 28.0770 -0.0471 99.4417 -45.0101 -0.1209 45.7097 -5.8846 0.0848 0.0856 -12678.1414 -628.2326 -349.0467 -452.9136 -0.9102 -1.6530 -0.2891 -0.0971 -0.5742 -2193.9286 -2025.9410 -189.3626 -0.2408 0.2120 -32.4091 0 -757.0578048 9.305E-9 1.206E-4 -3.7957323,0.3674039,3.4283284,-4.2011918,-0.0097579,0.0008487 C01 [X(C14H10Br1N1O2)] 1.8235396 0.5639628 0.0011342 @ -0.000102993 0.000014509 -0.000000088 0.000302857 -0.000179980 -0.000001052 0.000055425 0.000188590 0.000000078 0.000186737 -0.000200058 -0.000018039 0.000010175 0.000218322 0.000001031 0.000091757 -0.000264263 -0.000000204 0.000046794 -0.000343928 0.000002731 -0.000157734 0.000013398 0.000000152 -0.000259942 0.000313641 -0.000000131 0.000361658 0.000144150 0.000001486 -0.000099998 -0.000255595 -0.000000401 -0.000147789 0.000367915 0.000001130 -0.000240506 0.000027505 0.000009734 0.000045955 -0.000002723 -0.000052050 0.000044466 0.000007722 0.000050394 -0.000013532 0.000005234 0.000006406 -0.000017191 0.000004474 -0.000007214 -0.000047369 -0.000012215 0.000002250 0.000032149 -0.000003815 0.000000162 0.000064542 -0.000081208 -0.000000203 -0.000067002 -0.000038883 -0.000000250 -0.000123953 0.000081432 -0.000020776 -0.000124057 0.000081249 0.000021364 0.000052887 -0.000087943 0.000002464 0.000028596 0.000008763 0.000033777 0.000028296 0.000008952 -0.000032757 0.000025013 -0.000007385 0.000030961 0.000024760 -0.000007862 -0.000030957 294.0592999999998 AuxInfo=1/0/N:10,16,17,14,15,9,8,12,11,7,18,13,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28BrOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4s7;s4;s13;s13;s14;s15;s1s16s17;s8;s9;s10;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000292703 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.0592999999998 0 1 AuxInfo=1/0/N:10,16,17,14,15,9,8,12,11,7,18,13,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28BrOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4s7;s4;s13;s13;s14;s15;s1s16s17;s8;s9;s10;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14201.inp" -scrdir="/scratch/" chk=000292703-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 000292703 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 1 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 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| 0.000367 0.000121 0.003528 0.001188 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.476250e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.8944329122 201 467 201 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 0 0 0 294.0592999999998 AuxInfo=1/0/N:10,16,17,14,15,9,8,12,11,7,18,13,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28BrOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4s7;s4;s13;s13;s14;s15;s1s16s17;s8;s9;s10;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.451874 0.000000 12.623365 2.401986 0.000000 6.209706 5.330607 6.435538 0.000000 10.488171 1.416123 2.324669 4.281513 0.000000 11.258823 2.323475 1.409557 5.104284 1.417666 0.000000 8.483558 3.763918 4.187204 2.436358 2.403172 2.791830 0.000000 9.100986 2.517060 3.642283 2.898188 1.388677 2.457009 1.432316 0.000000 10.813297 3.649799 2.516010 4.912489 2.461631 1.397024 2.480693 2.897885 0.000000 9.426709 4.184264 3.748054 3.700200 2.783770 2.395774 1.420920 2.479219 1.419092 0.000000 12.764322 1.485458 1.491911 6.574348 2.316401 2.313969 4.662489 3.678126 3.684090 4.653461 0.000000 7.033710 5.028056 5.658782 1.306235 3.761531 4.263280 1.471950 2.518875 3.811114 2.493328 6.067168 0.000000 4.790331 6.726999 7.841976 1.420820 5.702285 6.493659 3.757806 4.318084 6.188499 4.881474 7.992176 2.389306 0.000000 4.251270 7.530183 8.647455 2.465692 6.536269 7.311785 4.625925 5.182080 6.979766 5.675047 8.792732 3.297314 1.421245 0.000000 4.251267 7.530655 8.647269 2.465714 6.536393 7.311479 4.625425 5.182249 6.978998 5.674108 8.792990 3.296552 1.421246 2.451213 0.000000 2.929189 8.904557 10.043984 3.757363 7.926408 8.698090 5.975981 6.560389 8.315582 6.973617 10.187020 4.586315 2.459997 1.411681 2.831214 0.000000 2.929186 8.904956 10.043826 3.757380 7.926513 8.697836 5.975597 6.560523 8.314941 6.972857 10.187243 4.585771 2.460000 2.831219 1.411682 2.457127 0.000000 1.967280 9.503231 10.658907 4.242590 8.522032 9.298948 6.531721 7.135450 8.893317 7.523965 10.802394 5.094166 2.823053 2.434501 2.434497 1.409957 1.409955 0.000000 8.598256 2.861642 4.512940 2.587612 2.188623 3.463472 2.191301 1.092538 3.990208 3.464287 4.247712 2.737216 3.924480 4.769177 4.769850 6.104724 6.105251 6.658429 0.000000 11.591145 4.499441 2.829639 5.873008 3.455961 2.176816 3.477365 3.990222 1.092398 2.201739 4.225655 4.694125 7.082945 7.838231 7.837248 9.138007 9.137167 9.707740 5.082590 0.000000 9.187539 5.279564 4.669051 3.995438 3.879704 3.392835 2.177364 3.465154 2.173883 1.096078 5.691397 2.690989 4.945332 5.664513 5.663140 6.856448 6.855318 7.365333 4.358949 2.529522 0.000000 13.341361 2.122252 2.122550 7.194242 3.045575 3.040786 5.345525 4.344922 4.347161 5.335126 1.103291 6.725071 8.598669 9.266342 9.506943 10.667625 10.877775 11.388603 4.840760 4.812043 6.352591 0.000000 13.341462 2.122253 2.122551 7.194325 3.045644 3.040852 5.345625 4.345007 4.347245 5.335228 1.103289 6.725172 8.598768 9.506706 9.266781 10.877581 10.668021 11.388703 4.840841 4.812116 6.352691 1.840131 0.000000 6.831298 5.943869 6.242264 2.112297 4.600180 4.833927 2.197475 3.489868 4.076534 2.658371 6.848428 1.110597 2.660517 3.410466 3.409069 4.534121 4.533076 4.986317 3.832858 4.768935 2.381096 7.510777 7.510913 0.000000 5.104973 7.223356 8.303609 2.692768 6.260655 7.011503 4.490308 4.984996 6.718680 5.494269 8.443735 3.354353 2.179611 1.094730 3.442433 2.175972 3.925873 3.428613 4.621504 7.566747 5.539061 8.804735 9.247779 3.538735 0.000000 5.104971 7.224227 8.303266 2.692805 6.260886 7.010939 4.489398 4.985307 6.717268 5.492552 8.444211 3.353029 2.179614 3.442435 1.094732 3.925870 2.175971 3.428610 4.622736 7.564945 5.536576 9.248295 8.805464 3.536353 4.345569 0.000000 3.031841 9.609453 10.737945 4.640022 8.655613 9.410817 6.749965 7.321859 9.020892 7.700959 10.878016 5.410549 3.451040 2.177457 3.925226 1.094014 3.447998 2.180454 6.869525 9.816713 7.556830 11.277512 11.627191 5.321891 2.507998 5.019874 0.000000 3.031836 9.610109 10.737684 4.640047 8.655783 9.410402 6.749365 7.322073 9.019847 7.699740 10.878388 5.409734 3.451046 3.925231 2.177462 3.447998 1.094015 2.180451 6.870355 9.815331 7.555017 11.627578 11.278110 5.320316 5.019878 2.508001 4.351351 0.000000 C14H10BrNO2 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 0 0 0 0 294.0592999999998 AuxInfo=1/0/N:10,16,17,14,15,9,8,12,11,7,18,13,6,5,1,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:28BrOON2C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4s7;s4;s13;s13;s14;s15;s1s16s17;s8;s9;s10;s11;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6959696 0.0776355 0.0763234 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= 8128 NPrTT= 41721 LenC2= 6926 LenP2D= 22762. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 5.23D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -756.858437996665 -756.897473909801 -0.039035913136 -757.018004121707 -0.120530211906 -757.006547542087 0.011456579620 -757.048491462235 -0.041943920148 -757.057107692211 -0.008616229976 -757.057721747678 -0.000614055467 -757.057788641122 -0.000066893444 -757.057806059192 -0.000017418070 -757.057806362342 -0.000000303150 -757.057806453944 -0.000000091602 -757.057806460927 -0.000000006983 -757.057806461268 -0.000000000341 -757.057806461322 -0.000000000054 -757.057806461346 -0.000000000024 -757.057806461 15 7.445800938390e+02 -3.938050893938e+03 1.346518560725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339103. IVT= 142549 IEndB= 142549 NGot= 939524096 MDV= 733306097 LenX= 733306097 LenY= 733265255 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523611 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210205171. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 9.91D-15 1.15D-09 XBig12= 8.93D+02 2.01D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.91D-15 1.15D-09 XBig12= 2.59D+02 4.17D+00. 84 vectors produced by pass 2 Test12= 9.91D-15 1.15D-09 XBig12= 1.73D+00 2.33D-01. 84 vectors produced by pass 3 Test12= 9.91D-15 1.15D-09 XBig12= 2.94D-03 6.25D-03. 75 vectors produced by pass 4 Test12= 9.91D-15 1.15D-09 XBig12= 8.19D-07 1.13D-04. 16 vectors produced by pass 5 Test12= 9.91D-15 1.15D-09 XBig12= 8.56D-11 1.15D-06. 3 vectors produced by pass 6 Test12= 9.91D-15 1.15D-09 XBig12= 1.01D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 432 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.380 -0.778 126.465 0.007 0.030 112.931 619.541 13.877 262.084 -0.013 0.066 213.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1579.500S Mon Apr 9 20:34:43 2018 -18.82954 -18.82461 -14.01307 -10.03188 -9.99033 -9.98641 -9.96340 -9.95749 -9.95065 -9.93403 -9.93230 -9.93035 -9.92604 -9.92090 -9.92088 -9.91616 -9.91614 -1.04549 -0.96239 -0.86993 -0.80621 -0.79255 -0.74493 -0.72005 -0.70548 -0.68901 -0.67164 -0.64062 -0.59738 -0.58169 -0.56368 -0.55896 -0.52361 -0.49183 -0.48518 -0.47571 -0.47024 -0.45376 -0.42796 -0.42581 -0.41341 -0.40354 -0.40077 -0.38734 -0.38167 -0.37701 -0.36431 -0.34313 -0.33750 -0.33206 -0.33092 -0.32984 -0.32468 -0.31623 -0.28490 -0.27394 -0.25037 -0.24135 -0.23760 -0.23384 -0.20059 -0.19150 -0.09413 -0.05100 -0.04879 -0.04266 -0.03972 -0.00513 0.01152 0.03746 0.04695 0.05468 0.05980 0.06107 0.08828 0.09106 0.09484 0.09746 0.10908 0.11536 0.12932 0.13951 0.14595 0.14910 0.16614 0.16895 0.17268 0.17764 0.18746 0.19847 0.20815 0.21768 0.21936 0.23153 0.23536 0.24078 0.25337 0.26364 0.26873 0.28996 0.29146 0.29693 0.29864 0.31752 0.32165 0.32860 0.32958 0.34215 0.34525 0.35076 0.35201 0.35426 0.36577 0.37462 0.37846 0.38283 0.38558 0.39063 0.39463 0.40222 0.40514 0.40748 0.41426 0.41685 0.42693 0.43092 0.43836 0.44637 0.45968 0.46655 0.48310 0.48706 0.49364 0.50684 0.52498 0.52973 0.54804 0.58992 0.59212 0.60735 0.61122 0.61851 0.63096 0.63985 0.64003 0.69709 0.70010 0.73097 0.73779 0.73803 0.75837 0.76263 0.79783 0.80023 0.81600 0.85135 0.89731 0.91266 0.91701 0.93548 0.94488 0.94990 0.95155 0.96935 0.99833 1.01933 1.03659 1.04336 1.06322 1.08666 1.13393 1.15543 1.15727 1.17465 1.19514 1.27516 1.30983 1.34145 1.41052 1.44360 1.49663 1.72449 1.74031 7.40599 22.24093 22.31902 22.43916 22.49144 22.51117 22.54377 22.56001 22.56675 22.61702 22.64377 22.67274 22.69294 22.75583 22.76332 31.54553 41.51203 41.52687 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 25 26 27 28 Br O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.004378 -0.261601 -0.254732 -0.110934 0.219353 0.177234 0.505817 -0.487437 -0.333229 -0.376046 -0.202674 -0.406927 0.321763 -0.374412 -0.374387 -0.160912 -0.160943 -0.227633 0.299078 0.256548 0.236623 0.242851 0.242855 0.233850 0.251169 0.251163 0.248973 0.248969 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O N C C C C C C C C C C C C C C -0.004378 -0.261601 -0.254732 -0.110934 0.219353 0.177234 0.505817 -0.188359 -0.076681 -0.139423 0.283032 -0.173077 0.321763 -0.123243 -0.123224 0.088061 0.088026 -0.227633 0.00000 1.82694978e+00 5.52795987e-01 -6.66742282e-04 3.74380145e+02 -7.78171942e-01 1.26464766e+02 6.78000731e-03 3.01466784e-02 1.12931445e+02 -66.5805 -5.3783 -1.2301 -0.0003 0.0008 0.0009 4.0248 29.4107 30.4265 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 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|A|A|A|A|A|A|A|A|A|A|A|A -66.5276 29.4048 30.3905 36.4752 75.0746 91.9915 143.6740 178.9312 209.7373 230.5698 243.1570 328.2862 345.0468 352.1292 400.2290 419.0107 439.1409 460.8349 504.8911 528.6525 592.5549 608.8123 625.1762 641.0165 680.6301 703.4619 725.8259 761.7008 782.3408 809.8330 813.5850 815.4646 832.2601 840.1823 908.8713 932.1860 933.2124 940.2136 954.7349 978.0953 984.1969 988.8997 1057.7833 1060.5486 1065.6858 1103.7300 1119.5720 1126.9394 1163.9853 1181.3835 1203.6691 1256.7779 1264.0878 1286.3206 1345.7112 1356.4026 1368.3969 1393.8804 1412.1404 1454.3493 1466.1851 1480.1966 1487.8831 1564.7893 1590.1774 1601.7474 1624.6008 1636.9556 2957.5531 3018.3604 3097.6799 3137.3999 3147.9730 3148.4308 3168.1832 3172.0528 3184.2536 3186.4703 4.2621 9.1208 7.7639 2.3707 5.6028 8.0303 9.8053 4.2332 6.7478 6.0818 8.4270 9.0870 4.6545 6.2805 3.0860 3.2709 4.6085 4.8342 5.7594 3.5355 6.2686 4.5063 6.6511 7.8261 9.5300 3.6742 4.4350 5.9591 5.6402 3.0740 1.3296 1.2566 2.4076 9.1748 1.3662 3.2117 1.3525 1.4195 1.3525 4.5838 1.5980 4.7796 2.5242 3.6624 1.4546 1.3470 1.0367 1.5904 1.8679 1.2347 2.3297 1.3256 3.6739 1.2505 5.1171 1.8521 1.4029 3.8960 2.5392 3.6147 2.5918 3.1953 1.2512 7.7725 6.3151 8.2382 7.7186 8.7381 1.0881 1.0535 1.1190 1.0903 1.0885 1.0882 1.0966 1.0976 1.0940 1.0950 0.0111 0.0046 0.0042 0.0019 0.0186 0.0400 0.1193 0.0799 0.1749 0.1905 0.2936 0.5770 0.3265 0.4588 0.2912 0.3384 0.5236 0.6049 0.8650 0.5822 1.2968 0.9841 1.5316 1.8947 2.6011 1.0712 1.3766 2.0371 2.0339 1.1878 0.5185 0.4923 0.9825 3.8159 0.6649 1.6443 0.6940 0.7393 0.7264 2.5837 0.9120 2.7539 1.6640 2.4270 0.9733 0.9668 0.7656 1.1900 1.4911 1.0153 1.9887 1.2336 3.4588 1.2191 5.4599 2.0077 1.5477 4.4599 2.9833 4.5046 3.2827 4.1248 1.6320 11.2131 9.4085 12.4528 12.0028 13.7956 5.6078 5.6549 6.3266 6.3233 6.3552 6.3553 6.4852 6.5072 6.5358 6.5505 2.0498 0.0436 0.1239 15.6240 1.9158 0.7213 1.3954 3.1944 0.6523 0.0008 0.8621 10.2388 2.2331 3.2662 0.6945 11.5075 18.0342 0.0337 6.1727 17.6938 0.7917 10.0713 0.4482 58.7147 0.5661 3.3214 2.3754 22.8551 2.7768 15.9986 36.2020 6.3163 88.8207 10.9796 14.9135 30.5487 5.4029 2.5799 0.0102 166.2369 18.4082 57.4179 29.4271 50.1990 4.2809 9.1862 0.0068 0.8348 121.5247 2.3788 175.1211 6.5525 271.0712 0.0842 2.5192 38.3783 21.9001 0.8805 31.0781 290.9371 14.0568 123.3109 24.9496 0.7095 28.9736 122.3651 52.6954 439.3865 39.3731 132.6513 28.3832 7.2642 0.7176 8.1864 11.4981 0.1495 0.9069 8.5413 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.15 0.00 0.00 -0.04 0.00 0.00 0.12 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