Gaussian 09 GINC-KIMIK2022 CBGUSER 000265843 EM64L-G09RevD.01 4-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 359.9565999999998 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,5,6,7,8,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s7;s8;s11;s12;s1s13s15;s2s14s16;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6312.inp" -scrdir="/scratch/" chk=000265843.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 000265843 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R26 1 2 3 4 5 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 9 10 6 7 11 8 12 9 13 10 14 10 15 19 16 20 17 21 18 22 17 23 18 24 1.9032 1.9032 1.2051 1.2051 1.4778 1.4101 1.4066 1.4101 1.4066 1.4878 1.4039 1.4878 1.4039 1.5523 1.3962 1.0932 1.3962 1.0932 1.3949 1.0985 1.3949 1.0985 1.3977 1.0932 1.3977 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 5 5 9 6 6 10 3 3 7 4 4 8 5 5 15 6 6 16 7 7 17 8 8 18 11 11 17 12 12 18 1 1 13 2 2 14 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 17 17 17 18 18 18 7 11 11 8 12 12 9 13 13 10 14 14 7 10 10 8 9 9 15 19 19 16 20 20 17 21 21 18 22 22 17 23 23 18 24 24 13 15 15 14 16 16 120.6198 120.85 118.5302 120.6197 120.85 118.5303 122.1416 120.5916 117.2668 122.1416 120.5915 117.2669 123.1282 119.6331 117.2387 123.1287 119.6327 117.2386 121.1794 119.9245 118.8961 121.1794 119.9245 118.8961 119.5405 119.1508 121.3087 119.5408 119.1507 121.3085 119.3387 119.946 120.7153 119.3387 119.9461 120.7153 119.5801 119.6003 120.8196 119.5802 119.6005 120.8193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 3 3 7 7 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 11 11 23 23 12 12 24 24 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 8 12 8 12 9 13 9 13 15 19 15 19 10 14 10 14 16 20 16 20 3 10 3 10 17 21 17 21 4 9 4 9 18 22 18 22 4 8 4 8 17 23 17 23 18 24 18 24 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 14 0.0451 -179.9619 -179.9537 0.0393 0.0011 179.9994 179.9998 -0.0018 179.9981 -0.0029 -0.0007 179.9983 -0.032 179.9739 179.9748 -0.0192 -179.9778 0.0229 0.0153 -179.9839 179.9811 -0.0556 -0.0172 179.946 0.0036 -179.9941 -179.998 0.0043 -179.966 -0.0235 0.0282 179.9707 0.0073 -179.9933 -179.987 0.0123 -0.0253 -179.9699 -179.9899 0.0655 0.0015 -179.9989 -179.9976 0.002 0.0006 -179.9991 179.9998 0.0001 179.9966 -0.0028 -0.0057 179.9949 -179.9908 0.009 0.0099 -179.9903 -179.9991 0.0003 0.0013 -179.9993 179.9869 -0.013 -0.0135 179.9867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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= 7021 NPrTT= 35877 LenC2= 6559 LenP2D= 22335. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 1.27D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00571 0.00693 0.01411 0.01441 0.01673 0.01684 0.01742 0.01851 0.02062 0.02062 0.02073 0.02074 0.02095 0.02095 0.02127 0.02128 0.02129 0.02129 0.02141 0.02141 0.04618 0.15334 0.15903 0.16000 0.16000 0.16000 0.16084 0.18096 0.18341 0.19231 0.22421 0.22547 0.23527 0.23867 0.24611 0.24993 0.25000 0.25000 0.25000 0.25000 0.25070 0.25246 0.27368 0.32624 0.33353 0.33845 0.33933 0.34434 0.34446 0.34448 0.34546 0.37788 0.39649 0.40784 0.41468 0.42258 0.44189 0.45320 0.45344 0.45703 0.45744 0.46282 0.46661 0.46966 0.70987 1.02317 RFO step: Lambda=-2.56620109D-07. 1 2 0.00025624 0.00000013 0.00000031 0.00000029 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 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 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 3.69464 3.69464 2.38262 2.38262 2.80522 2.70352 2.68523 2.70352 2.68523 2.81845 2.68187 2.81845 2.68187 2.93326 2.66171 2.06561 2.66171 2.06561 2.64816 2.06778 2.64816 2.06778 2.67107 2.06671 2.67107 2.06671 2.10372 2.13021 2.04926 2.10372 2.13021 2.04926 2.12547 2.11375 2.04396 2.12547 2.11375 2.04396 2.14246 2.08673 2.05400 2.14246 2.08673 2.05400 2.12612 2.10562 2.05145 2.12612 2.10562 2.05145 2.08830 2.06261 2.13227 2.08830 2.06261 2.13227 2.08390 2.09805 2.10123 2.08391 2.09805 2.10123 2.09262 2.08554 2.10503 2.09262 2.08554 2.10503 0.00017 -3.14143 -3.14136 0.00022 0.00007 -3.14156 -3.14158 -0.00003 3.14156 0.00000 0.00003 -3.14153 -0.00002 3.14154 3.14159 -0.00004 -3.14156 0.00005 0.00003 -3.14155 -3.14126 -0.00044 0.00037 3.14119 0.00000 -3.14158 3.14156 -0.00003 3.14154 -0.00036 -0.00002 3.14127 0.00002 -3.14158 3.14158 -0.00002 -0.00047 3.14141 -3.14131 0.00057 -0.00001 -3.14159 3.14156 -0.00002 0.00000 -3.14159 3.14158 -0.00001 -3.14159 0.00002 0.00000 -3.14158 3.14159 0.00001 0.00001 -3.14157 3.14159 -0.00002 -0.00002 3.14156 3.14158 -0.00002 -0.00001 3.14157 0.00001 0.00001 0.00020 0.00020 0.00008 0.00004 0.00004 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00014 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00007 0.00002 0.00007 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 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 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00020 0.00020 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00002 -0.00023 0.00002 -0.00050 -0.00003 -0.00003 -0.00003 -0.00003 -0.00010 0.00000 -0.00010 0.00000 -0.00007 -0.00002 -0.00007 -0.00002 -0.00002 0.00009 -0.00006 -0.00002 0.00009 -0.00006 -0.00010 0.00004 0.00006 -0.00010 0.00004 0.00006 -0.00012 0.00000 0.00012 -0.00012 0.00000 0.00012 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00005 -0.00005 0.00010 -0.00005 -0.00005 0.00010 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00007 -0.00009 -0.00008 -0.00008 -0.00007 -0.00004 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00021 0.00026 -0.00025 0.00023 0.00000 -0.00001 0.00004 0.00003 -0.00022 0.00026 -0.00025 0.00023 0.00000 -0.00001 0.00003 0.00003 0.00056 0.00010 0.00010 -0.00037 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00012 0.00012 0.00016 0.00016 0.00018 0.00012 0.00008 0.00012 0.00008 0.00014 -0.00002 0.00014 -0.00002 -0.00033 0.00004 0.00002 0.00004 0.00002 0.00010 0.00002 0.00010 0.00002 0.00022 0.00006 0.00022 0.00006 -0.00007 -0.00008 0.00014 -0.00007 -0.00008 0.00014 0.00003 -0.00009 0.00006 0.00003 -0.00009 0.00006 -0.00022 0.00018 0.00004 -0.00022 0.00018 0.00004 -0.00013 0.00001 0.00013 -0.00013 0.00001 0.00013 0.00008 -0.00006 -0.00002 0.00008 -0.00006 -0.00002 0.00008 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00003 0.00005 -0.00009 0.00003 0.00005 -0.00009 0.00001 0.00010 -0.00018 -0.00009 -0.00023 -0.00018 -0.00004 0.00000 0.00016 0.00012 -0.00003 -0.00007 0.00016 0.00016 0.00007 0.00007 -0.00013 -0.00010 -0.00004 -0.00001 -0.00084 0.00026 -0.00088 0.00022 0.00003 -0.00001 0.00007 0.00004 0.00088 -0.00012 0.00088 -0.00012 -0.00006 -0.00001 -0.00006 -0.00001 0.00000 0.00097 -0.00105 -0.00009 0.00003 0.00000 0.00007 0.00004 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00005 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00002 0.00001 0.00006 0.00006 0.00036 0.00036 0.00019 0.00012 0.00008 0.00012 0.00008 -0.00009 0.00000 -0.00009 0.00000 -0.00082 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00016 0.00004 0.00016 0.00004 -0.00009 0.00001 0.00008 -0.00009 0.00001 0.00008 -0.00007 -0.00005 0.00012 -0.00007 -0.00005 0.00012 -0.00035 0.00018 0.00016 -0.00035 0.00019 0.00016 -0.00009 0.00002 0.00007 -0.00009 0.00002 0.00007 0.00003 -0.00011 0.00008 0.00003 -0.00011 0.00008 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00003 -0.00026 -0.00016 -0.00027 -0.00019 -0.00009 -0.00001 0.00016 0.00012 -0.00002 -0.00007 0.00013 0.00016 0.00003 0.00006 -0.00012 -0.00010 -0.00003 0.00000 -0.00105 0.00052 -0.00113 0.00045 0.00003 -0.00001 0.00011 0.00006 0.00066 0.00014 0.00063 0.00011 -0.00005 -0.00001 -0.00002 0.00002 0.00057 0.00107 -0.00096 -0.00045 0.00002 -0.00001 0.00007 0.00004 -0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00001 0.00000 3.69470 3.69470 2.38299 2.38299 2.80541 2.70363 2.68532 2.70363 2.68532 2.81835 2.68188 2.81835 2.68188 2.93244 2.66172 2.06559 2.66172 2.06559 2.64816 2.06779 2.64816 2.06779 2.67123 2.06675 2.67123 2.06675 2.10363 2.13022 2.04934 2.10363 2.13022 2.04934 2.12540 2.11370 2.04408 2.12540 2.11370 2.04408 2.14211 2.08691 2.05416 2.14211 2.08691 2.05416 2.12603 2.10564 2.05152 2.12603 2.10564 2.05152 2.08834 2.06251 2.13234 2.08834 2.06251 2.13234 2.08395 2.09806 2.10118 2.08395 2.09806 2.10118 2.09264 2.08553 2.10501 2.09264 2.08553 2.10501 0.00010 -3.14140 3.14156 0.00006 -0.00020 3.14144 3.14152 -0.00003 -3.14146 0.00012 0.00001 3.14159 0.00011 -3.14148 -3.14157 0.00002 3.14151 -0.00005 0.00000 -3.14155 3.14088 0.00008 -0.00075 -3.14155 0.00004 -3.14159 -3.14152 0.00004 -3.14099 -0.00021 0.00061 3.14138 -0.00003 -3.14159 3.14156 0.00000 0.00010 -3.14070 3.14092 0.00012 0.00002 3.14159 -3.14156 0.00001 -0.00001 -3.14158 3.14154 -0.00003 3.14158 -0.00001 0.00002 -3.14157 -3.14157 0.00002 -0.00001 3.14158 3.14158 -0.00002 0.00000 -3.14159 -3.14159 0.00000 -0.00002 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000034 0.001238 0.000256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.558036e-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 R26 1 2 3 4 5 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 9 10 6 7 11 8 12 9 13 10 14 10 15 19 16 20 17 21 18 22 17 23 18 24 1.9551 1.9551 1.2608 1.2608 1.4845 1.4306 1.421 1.4306 1.421 1.4915 1.4192 1.4915 1.4192 1.5522 1.4085 1.0931 1.4085 1.0931 1.4013 1.0942 1.4013 1.0942 1.4135 1.0937 1.4135 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 7 5 5 8 5 5 9 6 6 10 3 3 7 4 4 8 5 5 15 6 6 16 7 7 17 8 8 18 11 11 17 12 12 18 1 1 13 2 2 14 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 17 17 17 18 18 18 7 11 11 8 12 12 9 13 13 10 14 14 7 10 10 8 9 9 15 19 19 16 20 20 17 21 21 18 22 22 17 23 23 18 24 24 13 15 15 14 16 16 120.5341 122.0519 117.414 120.5341 122.0519 117.414 121.7804 121.1092 117.1104 121.7804 121.1092 117.1104 122.7537 119.5608 117.6855 122.7538 119.5608 117.6855 121.8178 120.6431 117.5392 121.8177 120.6431 117.5392 119.651 118.1791 122.1699 119.651 118.1791 122.1699 119.399 120.2093 120.3918 119.399 120.2093 120.3918 119.8982 119.4928 120.6091 119.8982 119.4928 120.6091 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 3 3 7 7 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 11 11 23 23 12 12 24 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 8 12 8 12 9 13 9 13 15 19 15 19 10 14 10 14 16 20 16 20 3 10 3 10 17 21 17 21 4 9 4 9 18 22 18 22 4 8 4 8 17 23 17 23 18 24 18 24 1 15 1 15 2 16 2 16 1 13 1 13 2 14 2 0.0098 -179.9906 180.0132 0.0127 0.0041 180.0017 180.0009 -0.0015 -180.0017 0.0001 0.0015 180.0033 -0.0009 -180.0028 -180.0004 -0.0024 180.0021 0.0031 0.0016 -179.9974 180.0191 -0.0252 0.0214 -180.023 0.0002 -179.9992 -180.002 -0.0015 -180.0033 -0.0204 -0.0014 179.9815 0.0013 -179.9992 179.9994 -0.001 -0.0268 -180.0102 180.0161 0.0327 -0.0003 180.0004 -180.0021 -0.0014 0.0002 -179.9997 179.9992 -0.0007 180.0004 0.001 -0.0002 -179.9995 -180.0 0.0007 0.0004 180.0011 179.9997 -0.001 -0.001 -180.0017 -180.0007 -0.0014 -0.0008 -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 0 359.9565999999998 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,5,6,7,8,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s7;s8;s11;s12;s1s13s15;s2s14s16;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.902693 0.000000 5.432194 7.708765 0.000000 7.708754 5.432216 2.743921 0.000000 4.712447 6.190248 3.639239 4.159215 0.000000 6.190248 4.712447 4.159214 3.639249 1.477801 0.000000 4.175480 7.014796 2.371820 3.690786 1.410073 2.508970 0.000000 7.014792 4.175482 3.690792 2.371838 2.508964 1.410068 2.914206 0.000000 5.320483 6.725427 1.205065 2.389862 2.536573 2.954343 1.487826 2.595619 0.000000 6.725418 5.320493 2.389863 1.205070 2.954339 2.536576 2.595612 1.487836 1.552251 0.000000 4.168877 7.015633 4.792108 5.565748 1.406553 2.508799 2.421007 3.791004 3.805821 4.360891 0.000000 7.015632 4.168879 5.565747 4.792122 2.508799 1.406553 3.791010 2.421003 4.360895 3.805826 2.920339 0.000000 2.861590 8.400874 2.799798 4.851782 2.444233 3.798731 1.403931 4.318137 2.469526 3.870483 2.796489 4.952852 0.000000 8.400869 2.861591 4.851791 2.799821 3.798724 2.444226 4.318136 1.403930 3.870490 2.469535 4.952845 2.796483 5.722067 0.000000 2.864165 8.395670 5.023632 6.396261 2.441558 3.795186 2.803227 4.950357 4.289970 5.222201 1.396204 4.316528 2.428346 6.211704 0.000000 8.395670 2.864168 6.396265 5.023653 3.795187 2.441558 4.950364 2.803227 5.222209 4.289979 4.316528 1.396204 6.211711 2.428343 5.712701 0.000000 1.903181 8.999513 4.193699 6.087604 2.809266 4.287067 2.418209 5.150523 3.758012 5.013775 2.411472 5.151592 1.394872 6.523137 1.397680 6.518646 0.000000 8.999513 1.903181 6.087614 4.193723 4.287067 2.809266 5.150529 2.418212 5.013785 3.758024 5.151591 2.411472 6.523144 1.394873 6.518645 1.397680 7.096333 0.000000 5.013266 6.733039 5.762581 6.188012 2.169697 2.728683 3.416507 4.131832 4.700282 4.996872 1.093193 2.570213 3.889598 5.072572 2.149317 3.899267 3.397227 4.968855 0.000000 6.733037 5.013269 6.188006 5.762593 2.728684 2.169697 4.131838 3.416503 4.996873 4.700285 2.570213 1.093193 5.072579 3.889592 3.899268 2.149317 4.968855 3.397227 1.852841 0.000000 2.992276 9.111431 2.468300 4.973184 3.432287 4.671149 2.163400 4.947439 2.645697 4.188614 3.894927 5.916839 1.098532 6.330723 3.430283 7.111577 2.178295 7.276811 4.988075 6.121083 0.000000 9.111423 2.992274 4.973196 2.468322 4.671140 3.432279 4.947435 2.163397 4.188620 2.645703 5.916831 3.894921 6.330720 1.098531 7.111568 3.430279 7.276802 2.178293 6.121075 4.988069 6.793220 0.000000 2.983063 9.108385 6.095724 7.469799 3.428490 4.668352 3.896388 5.914265 5.383094 6.286687 2.160606 4.950416 3.420875 7.111496 1.093174 6.324749 2.170107 7.274341 2.470175 4.323014 4.337823 8.060037 0.000000 9.108385 2.983069 7.469804 6.095746 4.668354 3.428491 5.914273 3.896389 6.286695 5.383105 4.950417 2.160607 7.111504 3.420874 6.324750 1.093175 7.274343 2.170107 4.323014 2.470176 8.060047 4.337821 6.793183 0.000000 0.7719733 0.0898770 0.0805043 -9.98455 -9.95921 -9.95905 -9.95003 -9.95002 -9.94879 -9.94877 -9.94524 -9.94523 -9.94468 -9.94467 -1.02572 -1.00089 -0.85069 -0.83496 -0.79998 -0.77639 -0.74534 -0.72789 -0.72590 -0.67911 -0.65998 -0.60321 -0.59582 -0.57635 -0.56494 -0.52231 -0.48821 -0.48144 -0.45649 -0.45522 -0.43869 -0.43784 -0.43292 -0.41220 -0.41063 -0.39936 -0.39756 -0.38542 -0.38516 -0.36737 -0.36468 -0.35634 -0.34206 -0.33896 -0.33001 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1.65163 1.68035 7.69647 8.17641 22.21081 22.40429 22.46007 22.53302 22.55397 22.56427 22.58735 22.64571 22.65218 22.68143 22.70120 22.72495 22.76431 22.79408 41.51563 41.53098 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78794 -18.78794 -10.01115 -10.01108 -9.98455 -9.98455 -9.95921 -9.95905 -9.95003 -9.95002 -9.94879 -9.94877 -9.94524 -9.94523 -9.94468 -9.94467 -1.02572 -1.00089 -0.85069 -0.83496 -0.79998 -0.77639 -0.74534 -0.72789 -0.72590 -0.67911 -0.65998 -0.60321 -0.59582 -0.57635 -0.56494 -0.52231 -0.48821 -0.48144 -0.45649 -0.45522 -0.43869 -0.43784 -0.43292 -0.41220 -0.41063 -0.39936 -0.39756 -0.38542 -0.38516 -0.36737 -0.36468 -0.35634 -0.34206 -0.33896 -0.33001 -0.29344 -0.27400 -0.27370 -0.27329 -0.26760 -0.26228 -0.25782 -0.22722 -0.21576 -0.15695 -0.09960 -0.09006 -0.05413 -0.04990 -0.04852 -0.04108 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.21386 0.79396 0.93129 1.38182 1.35563 0.15297 0.52341 0.54155 0.00900 0.02620 0.01741 1.21386 0.79396 0.93129 1.38182 1.35563 0.15297 0.52341 0.54155 0.00900 0.02620 0.01741 1.13248 0.85915 0.98039 0.84133 1.29487 1.16831 0.93015 0.35013 0.22127 0.31559 1.13248 0.85915 0.98039 0.84133 1.29487 1.16831 0.93015 0.35013 0.22127 0.31559 1.17430 0.81371 0.75338 0.44642 0.91650 0.93471 0.77225 -0.19181 -0.22332 0.20896 1.17430 0.81371 0.75339 0.44642 0.91650 0.93471 0.77225 -0.19180 -0.22331 0.20896 1.17429 0.81371 0.75131 0.47059 0.92431 0.91575 0.79538 -0.08719 -0.22354 0.23549 1.17429 0.81371 0.75131 0.47060 0.92431 0.91575 0.79538 -0.08719 -0.22355 0.23549 1.17451 0.81357 0.78785 0.40137 0.92594 0.89857 0.69171 0.28360 0.11004 0.16090 1.17451 0.81357 0.78785 0.40138 0.92593 0.89857 0.69170 0.28361 0.11004 0.16090 1.17433 0.81395 0.75185 0.54448 0.92880 0.94334 0.76292 0.07033 0.13989 0.23635 1.17433 0.81395 0.75185 0.54448 0.92880 0.94334 0.76292 0.07033 0.13989 0.23635 1.17435 0.81388 0.75444 0.56840 0.92979 0.95544 0.73974 0.04103 0.13459 0.18501 1.17435 0.81388 0.75444 0.56840 0.92979 0.95544 0.73974 0.04103 0.13460 0.18502 1.17438 0.81398 0.75633 0.53039 0.93121 0.94006 0.75128 -0.00096 0.09576 0.20788 1.17438 0.81398 0.75633 0.53039 0.93121 0.94006 0.75128 -0.00096 0.09576 0.20788 1.17444 0.81396 0.74382 0.69569 0.79154 0.95869 0.81715 -0.07140 0.06441 0.27465 1.17444 0.81396 0.74382 0.69569 0.79154 0.95869 0.81715 -0.07140 0.06441 0.27465 0.51847 0.25062 0.51847 0.25062 0.50431 0.19546 0.50431 0.19546 0.51226 0.22869 0.51226 0.22869 0.0000 -6.1354 0.0005 6.1354 -124.2391 -125.1507 -122.4714 0.0001 -0.0042 -0.0071 -0.2854 -1.1970 1.4823 0.0001 -0.0042 -0.0071 0.0011 -50.4443 0.0423 0.0008 8.0745 0.0084 0.0006 26.5724 0.0252 0.0083 -7872.0695 -1784.8268 -142.5228 -0.0079 -0.1015 -0.0073 -0.0204 -0.1262 0.0485 -1571.9476 -1407.8236 -307.3109 -0.0280 -0.1158 -0.0029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.9565999999998 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,5,6,7,8,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s7;s8;s11;s12;s1s13s15;s2s14s16;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.097447 0.000000 5.496142 7.825535 0.000000 7.825535 5.496143 2.796266 0.000000 4.806724 6.291126 3.708132 4.230979 0.000000 6.291126 4.806724 4.230979 3.708133 1.484456 0.000000 4.248383 7.117197 2.418454 3.750296 1.430639 2.531453 0.000000 7.117198 4.248383 3.750295 2.418455 2.531453 1.430640 2.938131 0.000000 5.390581 6.803232 1.260829 2.435179 2.553176 2.970337 1.491458 2.604814 0.000000 6.803233 5.390580 2.435179 1.260829 2.970338 2.553177 2.604815 1.491458 1.552214 0.000000 4.241175 7.155288 4.855018 5.651496 1.420964 2.541962 2.436764 3.838042 3.825717 4.391051 0.000000 7.155288 4.241175 5.651495 4.855019 2.541962 1.420964 3.838041 2.436764 4.391050 3.825718 2.992633 0.000000 2.918495 8.521763 2.827624 4.914031 2.481704 3.838438 1.419186 4.357268 2.483482 3.890223 2.818507 5.022997 0.000000 8.521763 2.918495 4.914030 2.827625 3.838438 2.481704 4.357268 1.419186 3.890222 2.483482 5.022997 2.818507 5.776359 0.000000 2.922569 8.544799 5.076988 6.482370 2.472541 3.838960 2.823198 5.003991 4.313421 5.255798 1.408516 4.401140 2.445156 6.287874 0.000000 8.544799 2.922569 6.482369 5.076989 3.838960 2.472541 5.003991 2.823198 5.255797 4.313421 4.401140 1.408516 6.287873 2.445156 5.809640 0.000000 1.955118 9.142367 4.228616 6.162688 2.851632 4.336012 2.438362 5.202188 3.778253 5.042954 2.436479 5.238826 1.401345 6.593940 1.413471 6.614633 0.000000 9.142367 1.955118 6.162688 4.228616 4.336012 2.851632 5.202188 2.438362 5.042953 3.778252 5.238826 2.436479 6.593940 1.401345 6.614634 1.413471 7.187274 0.000000 5.067235 6.910749 5.839244 6.297679 2.190265 2.784064 3.440720 4.205332 4.733653 5.049362 1.093072 2.673858 3.910951 5.175836 2.145324 4.020246 3.412236 5.093576 0.000000 6.910749 5.067235 6.297678 5.839245 2.784064 2.190265 4.205332 3.440721 5.049361 4.733653 2.673858 1.093072 5.175836 3.910952 4.020246 2.145324 5.093576 3.412236 1.989789 0.000000 3.056723 9.203236 2.458288 5.003091 3.456821 4.693575 2.162883 4.962773 2.640654 4.184877 3.912254 5.968825 1.094222 6.357756 3.449798 7.165950 2.189506 7.321088 5.004937 6.209737 0.000000 9.203236 3.056723 5.003091 2.458289 4.693576 3.456821 4.962774 2.162883 4.184877 2.640653 5.968826 3.912255 6.357756 1.094222 7.165950 3.449799 7.321089 2.189506 6.209738 5.004937 6.790391 0.000000 3.025877 9.269694 6.146896 7.558353 3.459274 4.715499 3.916851 5.972227 5.406976 6.322459 2.174894 5.043111 3.435716 7.194760 1.093655 6.433252 2.181308 7.380997 2.464305 4.453988 4.358107 8.122100 0.000000 9.269694 3.025876 7.558352 6.146896 4.715499 3.459273 5.972226 3.916851 6.322458 5.406976 5.043111 2.174894 7.194759 3.435716 6.433252 1.093655 7.380997 2.181308 4.453988 2.464304 8.122100 4.358107 6.917924 0.000000 0.7637451 0.0868757 0.0780029 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= 190 190 190 190 190 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 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= 7021 NPrTT= 35877 LenC2= 6550 LenP2D= 22224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 1.29D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -713.139040565457 -713.068859193131 0.070181372326 -713.320092956242 -0.251233763110 -713.347928828864 -0.027835872622 -713.390202457875 -0.042273629010 -713.392105812334 -0.001903354459 -713.392446802482 -0.000340990148 -713.392482495398 -0.000035692916 -713.392486035403 -0.000003540005 -713.392486326611 -0.000000291208 -713.392486405086 -0.000000078475 -713.392486410168 -0.000000005082 -713.392486410250 -0.000000000082 -713.392486410260 -0.000000000010 -713.392486410265 -0.000000000004 -713.392486410 15 6.932174944864e+02 -3.875183072110e+03 1.356575291186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739244. IVT= 133834 IEndB= 133834 NGot= 939524096 MDV= 760492193 LenX= 760492193 LenY= 760454116 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.25937997e-06 -2.41387120e+00 2.07638361e-04 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 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.020008891 -0.000271737 -0.000002813 -0.020008458 -0.000271864 -0.000004894 0.040319759 0.071633320 0.000053795 -0.040316709 0.071623780 -0.000050179 -0.011950309 -0.003540615 0.000001479 0.011953439 -0.003542837 0.000004712 0.001118791 0.005547885 0.000032758 -0.001119190 0.005555933 -0.000044289 -0.034530700 -0.063960744 -0.000134334 0.034525372 -0.063956032 0.000135229 -0.002715018 -0.007034249 0.000005116 0.002714958 -0.007034942 0.000004402 0.008226062 0.007788746 0.000004092 -0.008227420 0.007789438 -0.000006100 0.001102447 -0.013214761 -0.000000885 -0.001102946 -0.013215387 0.000011874 -0.002987008 0.005237621 0.000000092 0.002988071 0.005238346 -0.000000350 0.003417323 -0.000289872 -0.000007149 -0.003417376 -0.000289772 0.000000615 -0.002359751 -0.001851648 -0.000002546 0.002359397 -0.001850942 0.000002705 0.000893558 -0.000045023 -0.000000647 -0.000893186 -0.000044644 -0.000002684 0.071633320 0.019036485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.404584801642 -713.405273241271 -0.000688439629 -713.404795053711 0.000478187560 -713.405424760089 -0.000629706379 -713.405444939051 -0.000020178962 -713.405447828306 -0.000002889254 -713.405447870180 -0.000000041874 -713.405447872339 -0.000000002159 -713.405447872808 -0.000000000470 -713.405447872908 -0.000000000100 -713.405447872914 -0.000000000006 -713.405447873 11 6.923084818227e+02 -3.846578065615e+03 1.342805827495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739244. IVT= 133834 IEndB= 133834 NGot= 939524096 MDV= 760492193 LenX= 760492193 LenY= 760454116 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789053 -18.789052 -10.017557 -10.017491 -9.992356 -9.992348 -9.968469 -9.968320 -9.958176 -9.958157 -9.956679 -9.956668 -9.952339 -9.952326 -9.950473 -9.950462 -0.994167 -0.969368 -0.846215 -0.829277 -0.792916 -0.770339 -0.744883 -0.728210 -0.725953 -0.682390 -0.663090 -0.604798 -0.597722 -0.576394 -0.566677 -0.519943 -0.490140 -0.479990 -0.456692 -0.456543 -0.438791 -0.434858 -0.423198 -0.415910 -0.411303 -0.394833 -0.394592 -0.380070 -0.378257 -0.369361 -0.364278 -0.344126 -0.343123 -0.340099 -0.327378 -0.291493 -0.274581 -0.274029 -0.273704 -0.267963 -0.260312 -0.254081 -0.231172 -0.221096 -0.166855 -0.104831 -0.098269 -0.066093 -0.065061 -0.062158 -0.046890 0.001795 0.033475 0.034875 0.035565 0.044775 0.046238 0.048462 0.057378 0.065712 0.082740 0.110905 0.118221 0.128522 0.135097 0.139101 0.152446 0.156119 0.157692 0.166765 0.169753 0.194296 0.215158 0.223149 0.226982 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15.957094 15.954147 15.952573 15.951050 15.953109 15.953753 15.954935 15.952974 15.954445 15.952301 15.953441 2.554208 2.753684 1.470256 1.384687 1.072439 0.893629 1.532395 1.246810 1.679783 1.565402 1.679724 1.505077 1.645276 1.593258 1.461125 1.126021 1.665003 1.378799 1.527759 1.284234 1.451965 1.258844 1.141762 1.330417 1.265529 2.177896 2.138356 1.052874 1.215877 1.441206 1.336798 1.661196 1.470387 1.592511 0.970166 0.924299 0.759923 0.760664 1.315965 1.375526 0.889306 2.484897 1.185382 2.346475 1.915851 1.410412 1.637259 1.465318 1.470017 1.620786 1.556949 1.988766 0.362855 0.312796 0.756105 0.263524 0.356976 0.320690 1.220141 1.247061 1.386101 1.380732 2.107296 1.329132 1.534824 1.340770 1.309333 0.949305 2.053113 1.413538 1.970720 1.003942 2.097936 1.432150 1.249434 1.199873 1.575332 1.962963 1.638796 1.316404 1.283121 1.893635 1.915201 1.315263 1.569027 1.617939 1.346593 1.320517 1.631259 1.324650 1.733470 1.435942 1.700748 1.471177 1.965386 1.426731 1.751148 2.050796 2.197833 2.451369 2.058095 1.375982 1.679460 2.167084 1.476542 2.180478 1.443219 1.901721 1.059354 1.130285 2.040683 2.476144 1.543931 2.874533 1.527226 2.088644 2.054556 3.148205 2.488406 3.165943 2.627916 1.645386 3.454086 1.898537 2.015595 2.192837 2.343547 2.518344 2.606512 2.088247 2.188668 2.267792 2.108264 2.444534 2.565072 2.158905 2.582938 2.433574 3.044393 2.925635 2.767648 2.824880 2.844842 3.004420 2.889208 2.958568 2.708341 2.945026 2.689967 2.938717 3.098597 3.049213 3.093890 2.802494 2.733403 2.834157 2.899048 2.911428 5.141350 5.194895 3.369672 3.479132 57.406450 57.401847 57.412168 57.401983 57.397554 57.412099 57.406377 57.393112 57.405035 57.396966 57.395224 57.396961 57.386304 57.377927 105.843763 105.842476 6.923084818227D+02 PT1365.900S Sun Mar 4 17:54:02 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 Br O O C C C C C C C C C C C C C C H H H H H H 0.052912 0.052913 -0.093659 -0.093660 0.394881 0.394877 0.229899 0.229910 -0.248052 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0.32001 0.32168 0.33302 0.33331 0.33567 0.33995 0.35376 0.35764 0.36050 0.36712 0.38077 0.38095 0.38829 0.39019 0.39734 0.40633 0.40756 0.41172 0.42611 0.43423 0.44257 0.44483 0.45850 0.46484 0.47831 0.48805 0.48815 0.49906 0.49921 0.50848 0.54143 0.55345 0.56524 0.58650 0.58674 0.60632 0.61663 0.63478 0.64950 0.66284 0.69232 0.71216 0.72177 0.73967 0.79372 0.80878 0.82731 0.82884 0.84651 0.85729 0.88280 0.92263 0.94102 0.94705 0.96384 0.97583 0.98374 0.99169 1.03896 1.05836 1.07577 1.12438 1.13945 1.16113 1.17676 1.21104 1.26689 1.27130 1.35559 1.37817 1.45770 1.65151 1.67555 7.46437 7.90840 22.20361 22.39893 22.45029 22.52409 22.54422 22.55677 22.57780 22.63581 22.64349 22.66537 22.68623 22.71107 22.74084 22.76863 41.51117 41.52485 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 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.21537 0.78841 0.91978 1.37971 1.35606 0.16348 0.53116 0.54835 0.00889 0.02597 0.01812 1.21537 0.78841 0.91978 1.37971 1.35606 0.16348 0.53116 0.54835 0.00889 0.02597 0.01812 1.13258 0.85906 0.98444 0.86660 1.28616 1.13897 0.92303 0.36574 0.24371 0.32658 1.13258 0.85906 0.98444 0.86660 1.28616 1.13897 0.92302 0.36574 0.24371 0.32658 1.17434 0.81375 0.75162 0.47616 0.90910 0.92517 0.76889 -0.20478 -0.21466 0.21086 1.17434 0.81375 0.75162 0.47616 0.90910 0.92517 0.76889 -0.20478 -0.21466 0.21086 1.17433 0.81375 0.74990 0.49233 0.91612 0.90572 0.79272 -0.08656 -0.22878 0.23942 1.17433 0.81375 0.74990 0.49233 0.91612 0.90572 0.79272 -0.08656 -0.22878 0.23942 1.17459 0.81362 0.78571 0.43389 0.91085 0.88399 0.68202 0.28093 0.09256 0.17601 1.17459 0.81362 0.78571 0.43389 0.91085 0.88399 0.68202 0.28093 0.09256 0.17601 1.17435 0.81398 0.75189 0.55552 0.92019 0.94051 0.75968 0.07314 0.14252 0.23936 1.17435 0.81398 0.75189 0.55552 0.92019 0.94051 0.75968 0.07314 0.14252 0.23936 1.17437 0.81389 0.75596 0.57688 0.92043 0.95911 0.73485 0.03865 0.13948 0.18620 1.17437 0.81389 0.75596 0.57688 0.92043 0.95911 0.73485 0.03865 0.13948 0.18620 1.17441 0.81401 0.75768 0.53878 0.92418 0.93624 0.74604 -0.00736 0.09593 0.21244 1.17441 0.81401 0.75768 0.53878 0.92418 0.93624 0.74604 -0.00736 0.09593 0.21244 1.17451 0.81397 0.74438 0.70320 0.77086 0.95027 0.80946 -0.04081 0.04779 0.26992 1.17451 0.81397 0.74438 0.70320 0.77086 0.95027 0.80946 -0.04081 0.04779 0.26992 0.51739 0.24696 0.51739 0.24696 0.50478 0.18761 0.50478 0.18761 0.51140 0.22928 0.51140 0.22928 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 Br O O C C C C C C C C C C C C C C H H H H H H 0.044692 0.044692 -0.126868 -0.126866 0.389560 0.389559 0.231057 0.231058 -0.234172 -0.234174 -0.371146 -0.371146 -0.299817 -0.299817 -0.192340 -0.192340 -0.243561 -0.243561 0.235655 0.235655 0.307618 0.307618 0.259321 0.259321 0.00000 3.45491145e-06 -2.61314642e+00 6.51469945e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -6.6420 0.0017 6.6420 -124.6507 -126.0095 -123.2908 0.0000 -0.0014 0.0020 -0.0003 -1.3592 1.3596 0.0000 -0.0014 0.0020 0.0018 -59.5045 -0.0120 0.0007 4.9236 -0.0003 0.0005 25.4179 0.0243 0.0020 -8133.0708 -1815.0568 -144.3860 -0.0066 -0.0351 -0.0059 0.1697 -0.0325 0.1424 -1616.9687 -1459.0258 -313.1262 0.0338 -0.0320 -0.0024 0 -713.4054479 9.252E-9 7.728E-5 -0.0002454,-1.0105496,1.010795,0.0000051,-0.0010452,0.0015136 C01 [X(C14H6Br2O2)] 0.0000035 -2.6131464 0.0006515 @ 0.000011356 -0.000000087 -0.000000165 -0.000011357 -0.000000094 0.000000104 0.000140867 0.000151455 0.000032771 -0.000140898 0.000151355 -0.000014694 0.000067162 -0.000004732 -0.000008485 -0.000067313 -0.000004481 0.000008063 0.000049796 0.000082716 0.000035885 -0.000049769 0.000082386 -0.000020949 -0.000324564 -0.000166114 -0.000104613 0.000324707 -0.000166003 0.000071108 0.000001480 -0.000071176 -0.000000671 -0.000001435 -0.000071130 0.000000170 -0.000024973 -0.000019857 0.000002362 0.000025075 -0.000019799 0.000000127 -0.000051274 -0.000023946 0.000000492 0.000051206 -0.000024005 -0.000000652 0.000061083 0.000047726 -0.000002122 -0.000061155 0.000047735 0.000001576 0.000000843 0.000008943 -0.000000027 -0.000000838 0.000008942 0.000000175 -0.000002092 0.000007515 0.000000194 0.000002097 0.000007481 -0.000000846 0.000010443 -0.000012410 0.000000385 -0.000010448 -0.000012420 -0.000000188 359.9565999999998 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,5,6,7,8,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s7;s8;s11;s12;s1s13s15;s2s14s16;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000265843 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C14H6Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.9565999999998 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,5,6,7,8,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s7;s8;s11;s12;s1s13s15;s2s14s16;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24533.inp" -scrdir="/scratch/" chk=000265843-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265843 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000325 0.000077 0.000688 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.836784e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.0583320962 194 446 194 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 359.9565999999998 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,5,6,7,8,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s7;s8;s11;s12;s1s13s15;s2s14s16;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.097447 0.000000 5.496142 7.825536 0.000000 7.825535 5.496143 2.796267 0.000000 4.806724 6.291126 3.708133 4.230980 0.000000 6.291126 4.806724 4.230978 3.708133 1.484456 0.000000 4.248383 7.117197 2.418455 3.750296 1.430639 2.531452 0.000000 7.117198 4.248383 3.750295 2.418454 2.531454 1.430639 2.938130 0.000000 5.390581 6.803232 1.260830 2.435179 2.553177 2.970336 1.491459 2.604813 0.000000 6.803233 5.390581 2.435179 1.260829 2.970339 2.553177 2.604815 1.491458 1.552214 0.000000 4.241175 7.155288 4.855018 5.651496 1.420963 2.541962 2.436763 3.838042 3.825717 4.391051 0.000000 7.155288 4.241175 5.651495 4.855019 2.541962 1.420965 3.838041 2.436764 4.391050 3.825718 2.992632 0.000000 2.918495 8.521763 2.827624 4.914031 2.481703 3.838437 1.419186 4.357267 2.483482 3.890222 2.818506 5.022996 0.000000 8.521763 2.918496 4.914031 2.827624 3.838438 2.481704 4.357267 1.419185 3.890221 2.483482 5.022997 2.818507 5.776358 0.000000 2.922570 8.544799 5.076988 6.482370 2.472541 3.838960 2.823197 5.003991 4.313421 5.255798 1.408516 4.401140 2.445156 6.287873 0.000000 8.544799 2.922569 6.482369 5.076988 3.838960 2.472542 5.003990 2.823198 5.255797 4.313421 4.401140 1.408516 6.287873 2.445156 5.809640 0.000000 1.955119 9.142367 4.228615 6.162688 2.851631 4.336011 2.438362 5.202187 3.778253 5.042954 2.436479 5.238826 1.401345 6.593939 1.413471 6.614633 0.000000 9.142367 1.955119 6.162688 4.228616 4.336012 2.851632 5.202187 2.438362 5.042952 3.778252 5.238826 2.436479 6.593939 1.401345 6.614633 1.413471 7.187273 0.000000 5.067236 6.910749 5.839244 6.297679 2.190264 2.784064 3.440720 4.205332 4.733652 5.049362 1.093072 2.673857 3.910951 5.175835 2.145324 4.020245 3.412236 5.093575 0.000000 6.910750 5.067235 6.297679 5.839245 2.784064 2.190265 4.205332 3.440721 5.049361 4.733654 2.673858 1.093072 5.175835 3.910951 4.020246 2.145324 5.093576 3.412235 1.989789 0.000000 3.056722 9.203237 2.458288 5.003092 3.456821 4.693575 2.162884 4.962773 2.640654 4.184877 3.912255 5.968826 1.094223 6.357756 3.449798 7.165950 2.189506 7.321088 5.004937 6.209738 0.000000 9.203236 3.056724 5.003091 2.458288 4.693576 3.456821 4.962773 2.162883 4.184876 2.640653 5.968826 3.912255 6.357755 1.094223 7.165950 3.449798 7.321088 2.189506 6.209737 5.004937 6.790391 0.000000 3.025877 9.269694 6.146895 7.558352 3.459273 4.715498 3.916851 5.972226 5.406975 6.322459 2.174894 5.043111 3.435716 7.194759 1.093655 6.433252 2.181307 7.380997 2.464305 4.453988 4.358107 8.122100 0.000000 9.269694 3.025876 7.558352 6.146896 4.715499 3.459274 5.972225 3.916851 6.322458 5.406976 5.043111 2.174894 7.194758 3.435716 6.433252 1.093656 7.380996 2.181308 4.453987 2.464304 8.122100 4.358108 6.917924 0.000000 C14H6Br2O2 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 0 359.9565999999998 AuxInfo=1/0/N:15,16,11,12,13,14,17,18,5,6,7,8,9,10,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:24BrBrO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8s9;s5;s6;s7;s8;s11;s12;s1s13s15;s2s14s16;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7637451 0.0868757 0.0780029 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= 7021 NPrTT= 35877 LenC2= 6550 LenP2D= 22224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 1.29D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -713.156066570879 -713.004294737096 0.151771833784 -713.324323315068 -0.320028577973 -713.363529322039 -0.039206006971 -713.400261660282 -0.036732338242 -713.404730086299 -0.004468426017 -713.405398984357 -0.000668898058 -713.405442964707 -0.000043980350 -713.405447365713 -0.000004401006 -713.405447759996 -0.000000394282 -713.405447863841 -0.000000103846 -713.405447872863 -0.000000009022 -713.405447873046 -0.000000000183 -713.405447873087 -0.000000000041 -713.405447873107 -0.000000000019 -713.405447873 15 6.923084830138e+02 -3.846578109342e+03 1.342805846359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739556. IVT= 134146 IEndB= 134146 NGot= 402653184 MDV= 223620969 LenX= 223620969 LenY= 223582892 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= 18915 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= 402652746 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612942. 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= 18915 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. 73 vectors produced by pass 0 Test12= 1.07D-14 1.33D-09 XBig12= 1.14D+03 1.90D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.07D-14 1.33D-09 XBig12= 1.63D+02 2.41D+00. 72 vectors produced by pass 2 Test12= 1.07D-14 1.33D-09 XBig12= 1.73D+00 2.93D-01. 72 vectors produced by pass 3 Test12= 1.07D-14 1.33D-09 XBig12= 3.80D-03 9.39D-03. 72 vectors produced by pass 4 Test12= 1.07D-14 1.33D-09 XBig12= 1.56D-06 1.74D-04. 21 vectors produced by pass 5 Test12= 1.07D-14 1.33D-09 XBig12= 1.95D-10 1.74D-06. 2 vectors produced by pass 6 Test12= 1.07D-14 1.33D-09 XBig12= 1.64D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 384 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.135 -0.003 194.515 0.002 -0.024 64.050 676.744 0.000 494.429 0.004 -0.080 95.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1538.900S Sun Mar 4 18:00:31 2018 -18.78905 -18.78905 -10.01756 -10.01749 -9.99236 -9.99235 -9.96847 -9.96832 -9.95818 -9.95816 -9.95668 -9.95667 -9.95234 -9.95233 -9.95047 -9.95046 -0.99417 -0.96937 -0.84622 -0.82928 -0.79292 -0.77034 -0.74488 -0.72821 -0.72595 -0.68239 -0.66309 -0.60480 -0.59772 -0.57639 -0.56668 -0.51994 -0.49014 -0.47999 -0.45669 -0.45654 -0.43879 -0.43486 -0.42320 -0.41591 -0.41130 -0.39483 -0.39459 -0.38007 -0.37826 -0.36936 -0.36428 -0.34413 -0.34312 -0.34010 -0.32738 -0.29149 -0.27458 -0.27403 -0.27370 -0.26796 -0.26031 -0.25408 -0.23117 -0.22110 -0.16686 -0.10483 -0.09827 -0.06609 -0.06506 -0.06216 -0.04689 0.00180 0.03348 0.03488 0.03556 0.04478 0.04624 0.04846 0.05738 0.06571 0.08274 0.11091 0.11822 0.12852 0.13510 0.13910 0.15245 0.15612 0.15769 0.16676 0.16975 0.19430 0.21516 0.22315 0.22698 0.23354 0.24325 0.25142 0.25394 0.26030 0.26961 0.27984 0.28101 0.28960 0.29607 0.30016 0.31223 0.32001 0.32168 0.33302 0.33331 0.33567 0.33995 0.35376 0.35764 0.36050 0.36712 0.38077 0.38095 0.38829 0.39019 0.39734 0.40633 0.40756 0.41172 0.42611 0.43423 0.44257 0.44483 0.45850 0.46484 0.47831 0.48805 0.48815 0.49906 0.49921 0.50848 0.54143 0.55345 0.56524 0.58650 0.58674 0.60632 0.61663 0.63478 0.64950 0.66284 0.69232 0.71216 0.72177 0.73967 0.79372 0.80878 0.82731 0.82884 0.84651 0.85729 0.88280 0.92263 0.94102 0.94705 0.96384 0.97583 0.98374 0.99169 1.03896 1.05836 1.07577 1.12438 1.13945 1.16113 1.17676 1.21104 1.26689 1.27130 1.35559 1.37817 1.45770 1.65151 1.67555 7.46436 7.90840 22.20361 22.39893 22.45029 22.52409 22.54422 22.55677 22.57780 22.63581 22.64349 22.66537 22.68623 22.71107 22.74084 22.76863 41.51117 41.52485 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 Br O O C C C C C C C C C C C C C C H H H H H H 0.044692 0.044692 -0.126867 -0.126866 0.389560 0.389559 0.231057 0.231057 -0.234172 -0.234173 -0.371146 -0.371147 -0.299816 -0.299817 -0.192341 -0.192340 -0.243561 -0.243561 0.235655 0.235656 0.307618 0.307618 0.259321 0.259321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O C C C C C C C C C C C C C C 0.044692 0.044692 -0.126867 -0.126866 0.389560 0.389559 0.231057 0.231057 -0.234172 -0.234173 -0.135491 -0.135491 0.007802 0.007801 0.066980 0.066981 -0.243561 -0.243561 0.00000 -1.71886041e-07 -2.61314492e+00 6.52022813e-04 3.80134534e+02 -2.85987319e-03 1.94515173e+02 2.13161797e-03 -2.41468954e-02 6.40496559e+01 -6.1268 -3.0120 -0.0006 -0.0005 0.0002 9.0649 30.7609 38.4391 80.4612 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 30.7365 38.4355 80.4612 87.6485 136.1723 140.1507 155.5429 165.7890 217.7737 280.1567 329.3310 338.6020 341.3899 362.9250 379.8969 394.3026 436.8592 457.5917 461.4680 500.5716 561.7578 577.7502 622.2316 637.4725 680.8491 689.1002 727.2614 730.4175 793.4170 833.4132 837.9084 897.7895 927.7652 941.6829 966.5207 970.4308 976.2880 991.8300 1013.8044 1077.7735 1079.2632 1121.0999 1140.9789 1205.0473 1231.6745 1261.3791 1266.3351 1302.7530 1361.6178 1369.1479 1390.2319 1407.3039 1452.0462 1493.7783 1546.4958 1559.5628 1566.8611 1581.9231 1590.3210 1614.4154 3154.4980 3160.6911 3162.6464 3163.2716 3175.7963 3180.1204 11.7236 10.4492 5.9852 17.6778 6.1549 5.7232 13.3333 38.4529 7.0594 13.6992 5.6746 8.2836 4.9274 15.5003 4.7502 8.1802 4.0908 8.8181 3.8660 8.0481 3.1069 6.1540 6.3007 7.4404 7.0689 9.6560 3.3737 4.1594 7.6099 1.3242 1.8075 2.1689 8.2843 1.4275 1.7650 1.9253 1.3609 7.1066 8.0591 1.8442 2.1336 2.6493 1.7087 2.5906 1.7281 1.3455 2.0350 1.9763 4.8014 9.3258 4.2160 6.3541 2.3302 2.9336 8.2668 10.6502 8.1038 8.6587 6.4383 9.9650 1.0885 1.0876 1.0926 1.0926 1.0972 1.0954 0.0065 0.0091 0.0228 0.0800 0.0672 0.0662 0.1901 0.6227 0.1973 0.6335 0.3626 0.5596 0.3384 1.2029 0.4039 0.7493 0.4600 1.0879 0.4851 1.1882 0.5777 1.2103 1.4373 1.7814 1.9307 2.7015 1.0513 1.3074 2.8225 0.5419 0.7477 1.0300 4.2013 0.7458 0.9715 1.0683 0.7642 4.1189 4.8803 1.2622 1.4643 1.9618 1.3106 2.2164 1.5446 1.2613 1.9227 1.9762 5.2448 10.3000 4.8009 7.4144 2.8947 3.8567 11.6490 15.2621 11.7219 12.7666 9.5937 15.3023 6.3817 6.4014 6.4389 6.4415 6.5197 6.5267 0.3483 0.0000 0.0000 0.0326 1.3522 0.0000 0.6513 0.0012 0.0177 9.2603 0.1633 12.7711 0.0000 4.1724 1.7402 2.1557 0.0000 0.0220 38.7981 0.2853 0.0000 1.6169 0.0717 4.2093 0.3234 92.6568 0.0000 11.7804 1.5727 72.7314 0.0000 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