Gaussian 16 GINC-GM-HPC2-COMP005 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 10-May-2022 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 27 27 56 56 345 (6D, 7F) 6-31+G(d,p) 75 75 C1[X(C11H12F2O2)] C1[X(C11H12F2O2)] RPBE1PBE 6-31+G(d,p) FOpt #p opt freq 6-31+g(d,p) scrf=(smd,solvent=acetonitrile) empiricaldispersion=gd3 pbe1pbe 202.11330640000006 0 1 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; /opt/software/greenwich/gaussian/g16/g16/g16 Output=dsty-bacc.log nprocshared=4 mem=12GB #p opt freq 6-31+g(d,p) scrf=(smd,solvent=acetonitrile) empiricaldispe 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=2,74=-13,124=31/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=2,74=-13,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 1 12 1 19 19 16 12 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 18.9984032 18.9984032 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 1 0 1 1 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/greenwich/gaussian/g16/g16/l101.exe) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 17 21 22 22 24 24 24 2 6 7 3 8 4 12 5 9 6 10 11 13 14 21 15 16 17 18 19 20 22 23 24 25 26 27 1.4014 1.4014 1.07 1.4014 1.07 1.4014 1.54 1.4014 1.07 1.4014 1.07 1.07 1.07 1.54 1.43 1.07 1.07 1.54 1.07 1.35 1.35 1.43 1.2584 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 14 14 14 18 18 19 12 21 21 23 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 21 22 22 22 24 24 24 24 24 24 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 23 24 24 25 26 27 26 27 27 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 109.4712 129.9408 100.5991 98.4781 106.6088 110.2367 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 21 21 21 3 13 14 12 12 12 15 15 15 16 16 16 12 12 21 21 21 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 21 21 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 22 22 24 24 24 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 21 13 14 21 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 23 24 25 26 27 25 26 27 -0.0001 179.9999 -179.9999 0.0001 0.0002 -179.9998 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 179.9999 -180.0 -0.0001 -30.0 -150.0 81.9994 150.0 30.0 -98.0006 0.0 179.9999 -179.9998 0.0001 -0.0002 179.9998 179.9999 -0.0001 60.0 180.0 -60.0 -64.359 55.641 175.641 -175.641 -55.641 64.359 62.0848 176.2709 -77.8306 180.0 -60.0 60.0 60.0 180.0 -60.0 -60.0 60.0 180.0 -30.0 150.0 150.0 -90.0 30.0 -30.0 90.0 -150.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 345 A 345 A 564 345 1119.0055569827 27 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 345 RedAO= T EigKep= 1.53D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Berny optimization. local minimum Step number 25 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00202 0.00483 0.00995 0.01237 0.01419 0.02030 0.02069 0.02070 0.02071 0.02073 0.02078 0.02090 0.02158 0.02826 0.03074 0.03906 0.04572 0.05077 0.05548 0.05847 0.06671 0.07200 0.07932 0.08997 0.09932 0.12618 0.15451 0.15831 0.15913 0.15966 0.16001 0.16013 0.16078 0.16167 0.16315 0.19737 0.21348 0.21978 0.22005 0.23483 0.23980 0.24863 0.25371 0.25701 0.26580 0.27916 0.28705 0.29529 0.30264 0.34953 0.36173 0.36516 0.37117 0.37222 0.37229 0.37230 0.37234 0.37242 0.37264 0.37269 0.37423 0.38302 0.38560 0.41275 0.41625 0.42108 0.43110 0.45393 0.45606 0.45676 0.50629 0.52302 0.56676 0.83130 -1.66927882e-09 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 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 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 2.62946 2.63918 2.05421 2.64779 2.05509 2.63791 2.86774 2.63933 2.04964 2.63193 2.05427 2.05377 2.07119 2.88886 2.73298 2.06910 2.07024 2.84638 2.06759 2.60648 2.59173 2.54385 2.28801 2.82989 2.06013 2.06952 2.06713 2.09723 2.08870 2.09724 2.11003 2.08547 2.08764 2.06985 2.06615 2.14193 2.10458 2.10337 2.07519 2.10221 2.08399 2.09698 2.08220 2.10015 2.10083 1.83782 2.08153 1.98254 1.81011 1.76145 1.94643 1.88742 1.87349 2.13503 1.84525 1.87005 1.83329 1.94117 1.94372 1.97978 1.86506 1.87265 1.85522 2.12376 2.17107 1.92436 2.18775 1.91552 1.90740 1.92688 1.91218 1.92242 1.87901 -0.01454 3.13744 3.13104 -0.00017 -0.00267 -3.14013 3.13492 -0.00255 0.02593 3.06059 -3.12606 -0.09140 -0.02050 3.13098 -3.05024 0.10124 -1.20122 3.06116 0.70995 1.82875 -0.19205 -2.54326 0.00377 -3.13437 3.13563 -0.00251 0.00801 -3.13771 -3.13706 0.00040 0.89873 2.88225 -1.28404 -1.13665 0.84688 2.96377 -3.01832 -1.03480 1.08209 0.87360 2.83152 -1.53862 3.09145 -1.11342 0.97863 0.90087 2.97918 -1.21195 -1.05603 1.02228 3.11433 -0.03254 3.10979 3.03979 -1.14609 0.91746 -0.10105 1.99625 -2.22338 -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 -0.00002 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 -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 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 0.00002 0.00001 0.00004 0.00004 -0.00005 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006 0.00004 0.00004 0.00004 -0.00007 -0.00010 -0.00009 0.00002 0.00005 0.00004 0.00001 0.00003 0.00002 0.00000 0.00003 0.00002 0.00003 0.00003 -0.00021 -0.00025 -0.00024 -0.00022 -0.00026 -0.00025 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00007 -0.00005 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00005 -0.00001 -0.00002 0.00005 -0.00004 0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00004 0.00005 -0.00002 0.00003 -0.00000 -0.00009 -0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00008 0.00001 0.00007 -0.00002 -0.00000 -0.00008 -0.00007 0.00014 0.00013 0.00013 0.00021 0.00020 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00008 -0.00008 -0.00012 -0.00013 -0.00013 -0.00011 -0.00012 -0.00013 0.00016 0.00020 0.00019 -0.00002 -0.00008 -0.00008 -0.00001 -0.00007 -0.00007 -0.00001 -0.00007 -0.00007 -0.00012 -0.00017 -0.00012 -0.00012 -0.00012 -0.00017 -0.00017 -0.00017 -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 0.00000 -0.00000 -0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00010 0.00009 0.00009 0.00014 0.00012 0.00013 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 0.00009 0.00010 0.00011 -0.00001 -0.00004 -0.00005 -0.00000 -0.00004 -0.00004 -0.00000 -0.00004 -0.00005 -0.00009 -0.00014 -0.00033 -0.00037 -0.00036 -0.00039 -0.00042 -0.00042 2.62946 2.63919 2.05421 2.64779 2.05509 2.63791 2.86773 2.63933 2.04964 2.63193 2.05427 2.05377 2.07119 2.88885 2.73300 2.06910 2.07023 2.84638 2.06759 2.60652 2.59169 2.54386 2.28801 2.82988 2.06013 2.06952 2.06713 2.09723 2.08871 2.09724 2.11003 2.08548 2.08764 2.06986 2.06613 2.14195 2.10458 2.10338 2.07519 2.10221 2.08399 2.09698 2.08220 2.10015 2.10083 1.83784 2.08153 1.98251 1.81011 1.76145 1.94645 1.88740 1.87350 2.13504 1.84525 1.87006 1.83328 1.94116 1.94370 1.97980 1.86505 1.87267 1.85521 2.12372 2.17107 1.92436 2.18776 1.91552 1.90738 1.92690 1.91217 1.92243 1.87902 -0.01454 3.13744 3.13105 -0.00016 -0.00267 -3.14014 3.13491 -0.00256 0.02593 3.06063 -3.12606 -0.09136 -0.02049 3.13099 -3.05028 0.10120 -1.20113 3.06124 0.71004 1.82889 -0.19193 -2.54313 0.00376 -3.13437 3.13562 -0.00251 0.00802 -3.13770 -3.13706 0.00040 0.89869 2.88221 -1.28410 -1.13671 0.84681 2.96369 -3.01839 -1.03488 1.08201 0.87369 2.83162 -1.53851 3.09145 -1.11346 0.97858 0.90087 2.97915 -1.21200 -1.05604 1.02224 3.11428 -0.03263 3.10965 3.03945 -1.14646 0.91710 -0.10145 1.99583 -2.22380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000775 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.604407e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 17 21 22 22 24 24 24 2 6 7 3 8 4 12 5 9 6 10 11 13 14 21 15 16 17 18 19 20 22 23 24 25 26 27 1.3915 1.3966 1.087 1.4011 1.0875 1.3959 1.5175 1.3967 1.0846 1.3928 1.0871 1.0868 1.096 1.5287 1.4462 1.0949 1.0955 1.5062 1.0941 1.3793 1.3715 1.3461 1.2108 1.4975 1.0902 1.0951 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 14 14 14 18 18 19 12 21 21 23 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 21 22 22 22 24 24 24 24 24 24 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 23 24 24 25 26 27 26 27 27 120.1626 119.674 120.163 120.8957 119.4886 119.6131 118.5938 118.3816 122.7236 120.5836 120.5143 118.8997 120.4477 119.4039 120.1481 119.3012 120.3298 120.3686 105.2994 119.2629 113.5911 103.7115 100.9235 111.5223 108.1413 107.3431 122.328 105.7252 107.1459 105.04 111.2206 111.367 113.4329 106.8601 107.295 106.2963 121.6825 124.3934 110.2574 125.3491 109.7514 109.286 110.402 109.5601 110.1465 107.6596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 21 21 21 3 13 14 12 12 12 15 15 15 16 16 16 12 12 21 21 21 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 21 21 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 22 22 24 24 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 21 13 14 21 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 23 24 25 26 27 25 26 -0.8331 179.762 179.3954 -0.0095 -0.1527 -179.9162 179.6176 -0.1458 1.4857 175.359 -179.1102 -5.2368 -1.1743 179.3921 -174.7661 5.8004 -68.8251 175.3915 40.677 104.7796 -11.0038 -145.7183 0.2159 -179.5861 179.6585 -0.1435 0.459 -179.7776 -179.7404 0.0229 51.4933 165.1407 -73.5704 -65.125 48.5224 169.8113 -172.937 -59.2896 61.9993 50.0536 162.2339 -88.1564 177.1272 -63.7943 56.0712 51.6161 170.6946 -69.4398 -60.5063 58.5722 178.4377 -1.8644 178.1781 174.1671 -65.6663 52.5666 -5.79 114.3767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0175813335 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.401400 0.000000 2.427296 1.401400 0.000000 2.802800 2.427296 1.401400 0.000000 2.427296 2.802800 2.427296 1.401400 0.000000 1.401400 2.427296 2.802800 2.427296 1.401400 0.000000 1.070000 2.146700 3.396345 3.872800 3.396345 2.146700 0.000000 2.146700 1.070000 2.146700 3.396345 3.872800 3.396345 2.471400 0.000000 3.872800 3.396345 2.146700 1.070000 2.146700 3.396345 4.942800 4.280590 0.000000 3.396345 3.872800 3.396345 2.146700 1.070000 2.146700 4.280590 4.942800 2.471400 0.000000 2.146700 3.396345 3.872800 3.396345 2.146700 1.070000 2.471400 4.280590 4.280590 2.471400 0.000000 3.838989 2.548270 1.540000 2.548270 3.838989 4.342800 4.693509 2.736837 2.736837 4.693509 5.412800 0.000000 4.044769 2.667646 2.148263 3.370097 4.538874 4.806524 4.734327 2.472279 3.686685 5.467480 5.856998 1.070000 0.000000 5.176209 3.972145 2.790755 3.288450 4.672164 5.460653 6.085827 4.196632 2.976163 5.318187 6.509453 1.540000 2.000593 0.000000 5.299314 4.184455 3.089640 3.486423 4.767411 5.540036 6.189277 4.434109 3.196640 5.372554 6.550469 2.148263 2.331168 1.070000 0.000000 5.962546 4.661235 3.622051 4.282085 5.671075 6.385056 6.802068 4.678431 3.988466 6.347305 7.447712 2.148263 2.270077 1.070000 1.747303 0.000000 5.694302 4.695341 3.322903 3.227382 4.560137 5.639095 6.706056 5.164092 2.481468 4.945808 6.623275 2.514809 3.343842 1.540000 2.148263 2.148263 0.000000 6.685238 5.691064 4.323943 4.160402 5.441796 6.580643 7.700015 6.131192 3.316460 5.718184 7.539449 3.444314 4.130121 2.148263 2.468846 2.468846 1.070000 0.000000 5.954077 4.951195 3.671131 3.657428 4.930870 5.945638 6.929792 5.360495 3.015558 5.327354 6.917003 2.854254 3.745341 2.362224 3.273001 2.619262 1.350000 1.982524 0.000000 5.101690 4.381011 2.994784 2.361819 3.523092 4.757804 6.162612 5.091749 1.383991 3.737288 5.656721 2.854254 3.792392 2.362224 2.619262 3.273001 1.350000 1.982524 2.204541 0.000000 4.268936 3.040139 2.286181 3.192519 4.378761 4.815535 5.043201 3.097584 3.357069 5.206607 5.847286 1.430000 2.016064 2.437207 3.351941 2.647345 2.952029 3.913059 2.585768 3.466903 0.000000 4.518569 3.595729 2.644608 2.923498 4.004379 4.687256 5.393803 3.985912 2.856397 4.622187 5.641958 2.335180 3.243950 3.005769 3.944261 3.406520 2.751171 3.734792 1.998138 2.996624 1.430000 0.000000 3.992280 3.361266 2.302670 1.986621 2.930334 3.818727 4.965897 4.059194 1.874201 3.419899 4.719054 2.625089 3.651066 3.276340 3.993751 3.986874 2.771689 3.774102 2.398912 2.413301 2.329803 1.258400 0.000000 5.896872 5.040594 4.180810 4.349283 5.318061 6.017492 6.706007 5.334251 4.123911 5.789899 6.892380 3.724958 4.533788 4.098655 5.122723 4.220737 3.564877 4.316359 2.333855 4.009977 2.572683 1.540000 2.427572 0.000000 6.050048 5.413265 4.625897 4.560049 5.300349 5.999853 6.839756 5.823158 4.347722 5.637000 6.761331 4.479425 5.353308 4.936538 5.907228 5.185285 4.235467 4.982064 3.051524 4.406308 3.396477 2.148263 2.584792 1.070000 0.000000 6.655816 5.730164 4.697989 4.772057 5.851294 6.708303 7.527423 6.036814 4.324134 6.238357 7.609146 4.019950 4.835540 3.981734 4.997958 3.990241 3.218057 3.746286 1.869645 3.863073 3.061399 2.148263 2.930080 1.070000 1.747303 0.000000 6.202677 5.276084 4.619001 5.046724 6.008791 6.527440 6.897931 5.368833 4.964776 6.588328 7.407586 4.041660 4.655980 4.544283 5.599868 4.475721 4.299226 5.037163 3.102618 4.890461 2.684824 2.148263 3.238764 1.070000 1.747303 1.747303 0.000000 C11H12F2O2 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 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1280709 0.5066394 0.4841364 -24.83079 -24.82388 -19.27453 -19.21540 -10.39819 -10.38873 -10.30017 -10.24803 -10.23888 -10.23011 -10.22881 -10.22775 -10.22394 -10.21634 -10.21462 -1.32770 -1.27145 -1.12353 -1.04228 -0.87166 -0.83257 -0.78189 -0.76576 -0.75774 -0.72301 -0.67557 -0.63296 -0.62052 -0.60289 -0.60075 -0.56208 -0.54631 -0.53927 -0.50612 -0.50287 -0.49444 -0.47612 -0.46244 -0.45885 -0.44644 -0.43261 -0.42836 -0.42379 -0.41188 -0.40771 -0.39984 -0.39063 -0.38201 -0.36130 -0.34035 -0.32611 -0.31893 -0.30848 -0.29276 -0.25140 -0.20595 -0.00722 -0.00086 0.01279 0.01978 0.03094 0.03466 0.03763 0.05060 0.05513 0.05811 0.06216 0.07120 0.07266 0.07611 0.07845 0.09167 0.09874 0.09975 0.10553 0.11379 0.11575 0.11927 0.13089 0.13511 0.13835 0.14614 0.14943 0.15174 0.16136 0.16233 0.16999 0.17229 0.17825 0.18168 0.18855 0.19314 0.19815 0.20124 0.20362 0.20595 0.21134 0.21557 0.22497 0.22829 0.22975 0.23907 0.24205 0.24970 0.25308 0.25486 0.25931 0.26257 0.27203 0.27591 0.28641 0.29040 0.29405 0.29650 0.30174 0.31028 0.31552 0.32319 0.32601 0.32745 0.34024 0.34477 0.36145 0.36619 0.37262 0.37474 0.38452 0.38991 0.39350 0.39892 0.41085 0.41370 0.41885 0.42790 0.43398 0.44349 0.45207 0.45805 0.46957 0.47979 0.50038 0.50565 0.51216 0.55073 0.56491 0.59578 0.64288 0.67826 0.69702 0.70248 0.71706 0.71813 0.72336 0.73545 0.74438 0.75800 0.76775 0.77759 0.78545 0.79957 0.80232 0.81020 0.82754 0.84165 0.85452 0.86705 0.88708 0.89370 0.90604 0.92417 0.93555 0.96524 0.97343 0.98070 0.98670 0.99058 1.01062 1.02404 1.03083 1.03622 1.04462 1.06146 1.09088 1.10050 1.11250 1.13435 1.15829 1.16119 1.16816 1.17428 1.19293 1.20502 1.23398 1.23789 1.25033 1.26672 1.27686 1.29848 1.31101 1.33194 1.35706 1.37392 1.39200 1.40532 1.41824 1.42571 1.44506 1.45186 1.47708 1.48432 1.48952 1.49669 1.52091 1.53941 1.57869 1.59602 1.60224 1.63030 1.64261 1.66487 1.68201 1.69907 1.72135 1.75748 1.77016 1.79112 1.79537 1.80260 1.81949 1.83647 1.85074 1.86676 1.89111 1.90216 1.90565 1.93171 1.94976 1.96355 1.97263 1.97990 1.98419 1.99515 2.01288 2.02407 2.02774 2.03699 2.04643 2.06329 2.07033 2.09049 2.09601 2.10679 2.11762 2.13121 2.14824 2.16079 2.16598 2.16904 2.17658 2.20869 2.21753 2.22127 2.24110 2.24866 2.27984 2.29499 2.30976 2.32672 2.34736 2.37022 2.39632 2.40121 2.41880 2.43444 2.45245 2.45527 2.48191 2.50322 2.51418 2.52422 2.54273 2.55197 2.59193 2.59550 2.60328 2.62398 2.63229 2.65012 2.66585 2.67714 2.69552 2.70830 2.72347 2.74108 2.74895 2.78627 2.78798 2.81392 2.84061 2.85960 2.87020 2.87868 2.91008 2.92366 2.94022 2.97585 2.98854 3.01077 3.06271 3.10214 3.11957 3.17115 3.20539 3.24136 3.26113 3.27556 3.34934 3.35555 3.38198 3.40115 3.43285 3.45576 3.52287 3.54384 3.55375 3.56446 3.59602 3.60728 3.84043 4.05370 4.38025 4.40066 4.46126 4.48202 4.54852 4.59517 4.62793 4.65746 4.72307 4.80147 4.87794 4.90681 4.96229 6.66971 7.33459 1-A. -6.4850 -1.3699 3.0917 7.3137 -80.4315 -83.1190 -82.4087 5.3839 -2.1182 -3.4497 1.5549 -1.1326 -0.4223 5.3839 -2.1182 -3.4497 -70.4513 -8.3540 8.9832 -38.4047 -1.2233 -5.8008 -18.0749 -7.6268 -3.4263 18.5615 -2035.3609 -675.4936 -590.9091 79.3986 -20.3330 21.8584 -13.9928 -2.3561 8.4196 -452.1878 -440.8252 -208.4373 9.6147 11.5565 6.9615 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 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.391451 0.000000 2.429307 1.401148 0.000000 2.784069 2.404993 1.395923 0.000000 2.407101 2.777380 2.425538 1.396672 0.000000 1.396596 2.416497 2.812696 2.421147 1.392756 0.000000 1.087041 2.148354 3.409724 3.871068 3.395437 2.158187 0.000000 2.146757 1.087507 2.156800 3.392338 3.864856 3.398422 2.464932 0.000000 3.868501 3.396399 2.159292 1.084623 2.142732 3.394502 4.955534 4.300347 0.000000 3.395985 3.864407 3.404416 2.150179 1.087074 2.154600 4.299431 4.951892 2.454562 0.000000 2.159760 3.402646 3.899492 3.407255 2.156711 1.086806 2.491606 4.296206 4.290285 2.488171 0.000000 3.799283 2.507506 1.517541 2.557705 3.834025 4.326463 4.654850 2.690231 2.790287 4.704727 5.412979 0.000000 4.064586 2.794700 2.093312 3.113003 4.289826 4.680197 4.829736 2.809979 3.371720 5.165674 5.738100 1.096028 0.000000 5.056944 3.894274 2.628293 3.033128 4.429747 5.280428 6.009668 4.205620 2.672620 5.047686 6.342128 1.528720 2.081483 0.000000 5.155260 4.163728 2.817735 2.801663 4.133818 5.150062 6.168626 4.657652 2.200587 4.593367 6.159916 2.139666 2.412225 1.094921 0.000000 5.887954 4.631520 3.502466 4.061152 5.452720 6.237880 6.774349 4.741785 3.712435 6.088122 7.310657 2.129699 2.286027 1.095522 1.746199 0.000000 5.756493 4.707687 3.446919 3.579797 4.880719 5.834570 6.725558 5.079589 3.034269 5.345894 6.842833 2.658657 3.485728 1.506238 2.107131 2.079738 0.000000 6.710909 5.700048 4.378280 4.320372 5.589564 6.670176 7.713145 6.105972 3.564136 5.902549 7.648144 3.569007 4.237432 2.158443 2.400122 2.424473 1.094119 0.000000 6.256371 5.116386 4.089380 4.536753 5.796601 6.553272 7.108613 5.251035 4.207826 6.372892 7.568959 3.137030 3.988118 2.384335 3.291376 2.571015 1.379289 1.993721 0.000000 5.277590 4.487979 3.279703 3.045734 4.124761 5.132119 6.268663 5.064461 2.507977 4.463271 6.047416 3.109595 4.091596 2.406812 2.718703 3.289546 1.371485 1.992556 2.201143 0.000000 4.268642 2.903219 2.480162 3.719653 4.864148 5.092268 4.905701 2.591529 4.061210 5.811083 6.148783 1.446233 1.973225 2.459829 3.381155 2.675616 3.166875 4.150110 2.986722 3.705919 0.000000 4.377754 3.198009 2.970074 4.072170 5.056267 5.188463 4.931068 2.912048 4.464324 5.977698 6.175222 2.438999 3.223728 3.255165 4.220216 3.632229 3.400226 4.449891 2.881046 3.609308 1.346148 0.000000 4.079666 3.152023 2.840525 3.622228 4.457758 4.655791 4.710341 3.209930 4.006307 5.285502 5.580870 2.799485 3.784656 3.453322 4.284629 4.108480 3.263800 4.327448 2.912161 3.004378 2.262610 1.210765 0.000000 5.480577 4.348253 4.371531 5.546701 6.477752 6.455327 5.819779 3.761208 5.954965 7.426221 7.389540 3.719023 4.278597 4.474861 5.509317 4.576565 4.563605 5.518254 3.696917 4.916938 2.334653 1.497512 2.409668 0.000000 5.815549 4.858618 4.977227 6.043011 6.841707 6.747006 6.074059 4.334895 6.478311 7.750481 7.599057 4.547754 5.217417 5.265225 6.285576 5.473640 5.127108 6.078638 4.179114 5.264596 3.265582 2.129420 2.568724 1.090174 0.000000 6.370915 5.147758 4.954191 6.089208 7.158465 7.285956 6.786724 4.592874 6.337245 8.066495 8.266153 4.010275 4.507488 4.457909 5.542486 4.331585 4.456128 5.272380 3.402090 5.052279 2.644738 2.127253 3.072225 1.095143 1.785284 0.000000 5.401120 4.286998 4.571817 5.873124 6.734066 6.539966 5.585837 3.474059 6.402844 7.750887 7.446267 3.967151 4.285993 4.956021 5.933624 4.988281 5.321731 6.289670 4.589497 5.723435 2.563337 2.140376 3.147868 1.093878 1.790672 1.767126 0.000000 C11H12F2O2 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 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8932412 0.4995496 0.3854772 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 345 345 345 345 345 MxSgAt= 27 MxSgA2= 27. 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. One-electron integral symmetry used in STVInt NBasis= 345 RedAO= T EigKep= 2.63D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 1 -2.55138620e+00 -5.38949397e-01 1.21638755e+00 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 6 6 6 6 6 6 1 1 1 1 1 6 1 6 1 1 6 1 9 9 8 6 8 6 1 1 1 -0.000123824 0.009147899 -0.013966265 0.005317417 0.006853017 -0.021195437 0.053272002 -0.013534621 0.007190512 0.040755550 0.031972373 0.046016185 -0.001234710 -0.019106274 0.011591734 -0.006061059 -0.016111801 -0.001365836 -0.000294049 0.000037013 0.012524463 -0.002745696 -0.011310704 0.006818444 0.017276993 0.022125119 0.039703388 0.002905072 0.010215667 -0.007291759 0.002603306 0.010968703 0.006975821 -0.002069214 0.004202762 0.020657352 -0.003391292 -0.008319523 0.022654976 -0.018696126 0.060179692 -0.002188339 0.016387495 -0.000155648 -0.001179198 -0.007949589 -0.013231592 -0.001555263 0.032355336 -0.051438470 0.011340884 0.001366763 0.001582914 -0.019553676 0.018376955 -0.014228536 -0.045260912 0.008207357 -0.018527559 -0.072493790 -0.044677789 0.023667491 -0.044425725 0.011858583 0.042713391 0.016731532 -0.115509492 -0.049549785 -0.010918066 0.013608920 -0.007851767 0.039754790 -0.003431388 0.014641276 0.001492238 -0.004987149 -0.003803550 -0.008535014 -0.013120371 -0.011137488 0.006476958 0.115509492 0.026225675 (Enter /opt/software/greenwich/gaussian/g16/g16/l716.exe) Closed 1 1 1 -775.768728713536 -775.768729195055 -0.000000481519 -775.768729195854 -0.000000000799 -775.768729202622 -0.000000006768 -775.768729202723 -0.000000000100 -775.768729202778 -0.000000000055 -775.768729202795 -0.000000000018 -775.768729202787 0.000000000008 -775.768729203 8 7.693937154989e+02 -3.930408766746e+03 1.328778918360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1610369087 LenY= 1610249621 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/software/greenwich/gaussian/g16/g16/l716.exe) PT23109.400S 2022-05-10T21:53:43.000 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 C C C C C C H H H H H C H C H H C H F F O C O C H H H -0.345690 0.105885 0.736773 -0.549582 -0.725174 -0.189441 0.179022 0.175907 0.201201 0.170308 0.177146 0.003970 0.197105 -0.461796 0.232840 0.234732 0.503249 0.202006 -0.208515 -0.180941 -0.230635 0.179479 -0.290101 -0.775390 0.216976 0.235982 0.204684 -0.00000 -24.80283 -24.80256 -19.27659 -19.21789 -10.39321 -10.36696 -10.31156 -10.25647 -10.24888 -10.24152 -10.24134 -10.24031 -10.24022 -10.23973 -10.23126 -1.28381 -1.22687 -1.13717 -1.04989 -0.88879 -0.83830 -0.78529 -0.77039 -0.76765 -0.71873 -0.66081 -0.62795 -0.61975 -0.57279 -0.56690 -0.56150 -0.54217 -0.51181 -0.50496 -0.49084 -0.48621 -0.46908 -0.45821 -0.45011 -0.44010 -0.43597 -0.43115 -0.41952 -0.41481 -0.40509 -0.40014 -0.38666 -0.37876 -0.37659 -0.35310 -0.34990 -0.33551 -0.31835 -0.29464 -0.26682 -0.25353 -0.01336 -0.00636 0.01289 0.01495 0.03024 0.03169 0.03961 0.05030 0.05259 0.05398 0.06266 0.06434 0.07071 0.07560 0.08401 0.08871 0.09387 0.09560 0.10043 0.11023 0.11218 0.12069 0.12706 0.13561 0.13735 0.14410 0.14779 0.15387 0.15862 0.16656 0.16777 0.16848 0.17763 0.18157 0.18705 0.18833 0.19265 0.19615 0.19873 0.20828 0.21032 0.21303 0.21673 0.22421 0.22612 0.23668 0.23862 0.24207 0.24719 0.24935 0.25345 0.25706 0.26426 0.26954 0.27341 0.27812 0.28697 0.29195 0.29606 0.30971 0.31599 0.31990 0.32621 0.33344 0.33827 0.34728 0.35338 0.35764 0.36310 0.36553 0.36774 0.37480 0.37601 0.38814 0.39123 0.39959 0.40774 0.40835 0.41845 0.42412 0.43077 0.43953 0.44749 0.46312 0.47802 0.49306 0.52338 0.53363 0.55137 0.59715 0.63814 0.67983 0.68973 0.70844 0.71029 0.71899 0.72523 0.72849 0.74257 0.74378 0.75415 0.76271 0.77329 0.77423 0.78498 0.79426 0.80226 0.81283 0.82113 0.84716 0.85768 0.87189 0.87767 0.89432 0.91723 0.92064 0.93009 0.95817 0.97677 0.98240 0.98845 1.00328 1.01359 1.01870 1.04172 1.05576 1.06965 1.09050 1.11264 1.11901 1.12623 1.14125 1.15799 1.17587 1.18108 1.19468 1.19834 1.23119 1.23244 1.25258 1.27242 1.28896 1.28947 1.32074 1.35574 1.36861 1.37534 1.39807 1.40857 1.41203 1.41272 1.42947 1.44278 1.44855 1.46494 1.48448 1.48934 1.52513 1.54596 1.56378 1.58256 1.61449 1.62539 1.66349 1.68156 1.69588 1.70112 1.71550 1.73709 1.74122 1.76163 1.78679 1.80176 1.81321 1.81859 1.83359 1.84522 1.86675 1.88006 1.88916 1.89467 1.92021 1.92974 1.93385 1.94814 1.96372 1.97303 1.98844 1.99914 2.00219 2.02675 2.03051 2.04392 2.04977 2.05084 2.05709 2.06307 2.09171 2.09832 2.10543 2.12339 2.12753 2.15022 2.15365 2.17997 2.19507 2.20156 2.21573 2.23924 2.25312 2.28880 2.30271 2.32306 2.32748 2.33800 2.35050 2.38449 2.39337 2.40549 2.41257 2.42143 2.43866 2.44296 2.45833 2.49414 2.50181 2.54950 2.56195 2.56621 2.57402 2.58031 2.60839 2.61870 2.62530 2.66025 2.66832 2.67338 2.69076 2.72601 2.73638 2.74607 2.76724 2.78061 2.81844 2.83312 2.84382 2.87547 2.89519 2.91020 2.92373 2.93708 2.97261 2.99876 3.03869 3.10034 3.10774 3.19554 3.21256 3.22178 3.23094 3.28899 3.30559 3.32003 3.32795 3.37590 3.44401 3.45837 3.46650 3.48428 3.51426 3.53711 3.56844 3.59577 3.93149 4.34662 4.36516 4.41768 4.44305 4.46218 4.51762 4.54944 4.58860 4.60649 4.75708 4.80832 4.81602 4.92908 5.87864 6.46871 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 C C C C C C H H H H H C H C H H C H F F O C O C H H H -0.230028 0.256018 0.581232 -0.615807 -0.443841 -0.171751 0.194732 0.185420 0.180991 0.194969 0.193683 -0.264092 0.228441 -0.404954 0.227920 0.229380 0.452502 0.189016 -0.312257 -0.302367 -0.159799 0.202783 -0.381335 -0.685758 0.210960 0.225596 0.218345 -0.00000 -1.81091654e-01 -2.96640575e-01 2.07527415e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4603 -0.7540 5.2748 5.3483 -80.7614 -70.4528 -91.0205 0.3565 -7.0149 -3.8488 -0.0165 10.2921 -10.2756 0.3565 -7.0149 -3.8488 -18.2880 -10.2304 7.9804 -26.4947 1.9910 -13.5752 -18.1388 -9.6797 5.0427 11.9251 -2173.7187 -1046.7452 -411.3385 21.0586 -80.5285 29.3196 -0.3746 3.8943 8.9504 -487.6473 -473.7002 -271.6818 -1.5526 -4.5094 8.5053 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -775.7687292 2.15E-9 6.104E-6 4.6089318,-1.6475621,-2.9613697,1.4089378,-6.0294523,6.2621166 C01 [X(C11H12F2O2)] 0.785645 -1.8846658 0.5082806 -0.000000141 -0.000006270 0.000002083 -0.000000099 -0.000006081 0.000000805 -0.000000518 0.000002088 0.000001534 -0.000004032 0.000002094 0.000001654 -0.000003582 -0.000001017 0.000001703 -0.000004754 -0.000002820 0.000007033 -0.000001940 -0.000010496 0.000005723 0.000001518 -0.000008165 0.000000109 -0.000000394 0.000007401 -0.000001103 -0.000004626 0.000005086 0.000005051 -0.000004739 -0.000003546 0.000007009 0.000007860 -0.000001920 -0.000009423 0.000006165 -0.000001192 -0.000005338 -0.000002581 0.000007093 -0.000003943 0.000004412 0.000007336 -0.000003293 0.000004445 0.000006643 -0.000007074 0.000017381 0.000028671 0.000003753 -0.000000074 0.000010216 -0.000005172 -0.000012574 0.000005025 -0.000004872 -0.000007243 -0.000007681 0.000000098 -0.000001578 -0.000002617 0.000000528 0.000000945 0.000001931 0.000000744 -0.000002068 -0.000004772 0.000003318 0.000003586 -0.000007184 -0.000002385 -0.000000900 -0.000005929 0.000002855 0.000002525 -0.000004040 -0.000002015 0.000003003 -0.000009853 0.000000617 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GM-HPC2-COMP005 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 75 C1[X(C11H12F2O2)] RPBE1PBE 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31+G(d,p) Freq 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 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 1 12 1 19 19 16 12 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 18.9984032 18.9984032 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 1 0 1 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 6.7500000 6.7500000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/greenwich/gaussian/g16/g16/l101.exe) Structure from the checkpoint file: "/tmp/Gau-75062.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 17 21 22 22 24 24 24 2 6 7 3 8 4 12 5 9 6 10 11 13 14 21 15 16 17 18 19 20 22 23 24 25 26 27 1.3915 1.3966 1.087 1.4011 1.0875 1.3959 1.5175 1.3967 1.0846 1.3928 1.0871 1.0868 1.096 1.5287 1.4462 1.0949 1.0955 1.5062 1.0941 1.3793 1.3715 1.3461 1.2108 1.4975 1.0902 1.0951 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 14 14 14 18 18 19 12 21 21 23 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 21 22 22 22 24 24 24 24 24 24 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 23 24 24 25 26 27 26 27 27 120.1626 119.674 120.163 120.8957 119.4886 119.6131 118.5938 118.3816 122.7236 120.5836 120.5143 118.8997 120.4477 119.4039 120.1481 119.3012 120.3298 120.3686 105.2994 119.2629 113.5911 103.7115 100.9235 111.5223 108.1413 107.3431 122.328 105.7252 107.1459 105.04 111.2206 111.367 113.4329 106.8601 107.295 106.2963 121.6825 124.3934 110.2574 125.3491 109.7514 109.286 110.402 109.5601 110.1465 107.6596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 21 21 21 3 13 14 12 12 12 15 15 15 16 16 16 12 12 21 21 21 23 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 21 21 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 22 22 24 24 24 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 21 13 14 21 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 23 24 25 26 27 25 26 27 -0.8331 179.762 179.3954 -0.0095 -0.1527 -179.9162 179.6176 -0.1458 1.4857 175.359 -179.1102 -5.2368 -1.1743 179.3921 -174.7661 5.8004 -68.8251 175.3915 40.677 104.7796 -11.0038 -145.7183 0.2159 -179.5861 179.6585 -0.1435 0.459 -179.7776 -179.7404 0.0229 51.4933 165.1407 -73.5704 -65.125 48.5224 169.8113 -172.937 -59.2896 61.9993 50.0536 162.2339 -88.1564 177.1272 -63.7943 56.0712 51.6161 170.6946 -69.4398 -60.5063 58.5722 178.4377 -1.8644 178.1781 174.1671 -65.6663 52.5666 -5.79 114.3767 -127.3905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00051 0.00232 0.00482 0.00923 0.01244 0.01602 0.01743 0.01780 0.02145 0.02376 0.02451 0.02600 0.02812 0.02868 0.03223 0.03261 0.03827 0.04418 0.04951 0.05429 0.05444 0.05854 0.06175 0.07901 0.08478 0.10251 0.10710 0.11211 0.11447 0.11938 0.12112 0.12259 0.12744 0.13540 0.13685 0.15364 0.17664 0.18771 0.19188 0.19252 0.19548 0.20967 0.21363 0.23324 0.24684 0.25172 0.26306 0.26919 0.30344 0.30861 0.32008 0.32693 0.33580 0.34443 0.34619 0.34706 0.34864 0.34972 0.35206 0.35713 0.36000 0.36349 0.36472 0.36610 0.36651 0.37387 0.39241 0.42274 0.42954 0.43800 0.45171 0.48243 0.48359 0.51889 0.88483 Angle between quadratic step and forces= 81.16 degrees. 1 2 0.00016412 0.00000002 0.00000002 0.00000000 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 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 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 2.62946 2.63918 2.05421 2.64779 2.05509 2.63791 2.86774 2.63933 2.04964 2.63193 2.05427 2.05377 2.07119 2.88886 2.73298 2.06910 2.07024 2.84638 2.06759 2.60648 2.59173 2.54385 2.28801 2.82989 2.06013 2.06952 2.06713 2.09723 2.08870 2.09724 2.11003 2.08547 2.08764 2.06985 2.06615 2.14193 2.10458 2.10337 2.07519 2.10221 2.08399 2.09698 2.08220 2.10015 2.10083 1.83782 2.08153 1.98254 1.81011 1.76145 1.94643 1.88742 1.87349 2.13503 1.84525 1.87005 1.83329 1.94117 1.94372 1.97978 1.86506 1.87265 1.85522 2.12376 2.17107 1.92436 2.18775 1.91552 1.90740 1.92688 1.91218 1.92242 1.87901 -0.01454 3.13744 3.13104 -0.00017 -0.00267 -3.14013 3.13492 -0.00255 0.02593 3.06059 -3.12606 -0.09140 -0.02050 3.13098 -3.05024 0.10124 -1.20122 3.06116 0.70995 1.82875 -0.19205 -2.54326 0.00377 -3.13437 3.13563 -0.00251 0.00801 -3.13771 -3.13706 0.00040 0.89873 2.88225 -1.28404 -1.13665 0.84688 2.96377 -3.01832 -1.03480 1.08209 0.87360 2.83152 -1.53862 3.09145 -1.11342 0.97863 0.90087 2.97918 -1.21195 -1.05603 1.02228 3.11433 -0.03254 3.10979 3.03979 -1.14609 0.91746 -0.10105 1.99625 -2.22338 -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 -0.00002 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00007 -0.00007 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00003 -0.00003 0.00004 -0.00000 -0.00005 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00006 0.00005 0.00006 0.00008 0.00008 0.00008 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 0.00011 0.00011 0.00012 -0.00001 -0.00007 -0.00008 -0.00000 -0.00006 -0.00007 -0.00000 -0.00006 -0.00007 -0.00010 -0.00015 -0.00039 -0.00043 -0.00043 -0.00044 -0.00048 -0.00047 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 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00007 -0.00007 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00004 0.00003 -0.00003 0.00004 -0.00000 -0.00005 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00006 0.00005 0.00006 0.00008 0.00008 0.00008 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 0.00011 0.00011 0.00012 -0.00001 -0.00007 -0.00008 -0.00000 -0.00006 -0.00007 -0.00000 -0.00006 -0.00007 -0.00010 -0.00015 -0.00039 -0.00043 -0.00043 -0.00044 -0.00048 -0.00047 2.62946 2.63918 2.05421 2.64778 2.05509 2.63791 2.86774 2.63932 2.04965 2.63193 2.05427 2.05377 2.07119 2.88884 2.73300 2.06911 2.07023 2.84638 2.06759 2.60654 2.59166 2.54386 2.28801 2.82988 2.06013 2.06953 2.06713 2.09723 2.08870 2.09724 2.11003 2.08547 2.08764 2.06986 2.06614 2.14194 2.10458 2.10338 2.07518 2.10221 2.08400 2.09697 2.08220 2.10016 2.10082 1.83783 2.08153 1.98250 1.81011 1.76146 1.94645 1.88740 1.87349 2.13504 1.84525 1.87006 1.83329 1.94116 1.94368 1.97981 1.86503 1.87269 1.85522 2.12371 2.17107 1.92436 2.18776 1.91552 1.90737 1.92691 1.91217 1.92243 1.87902 -0.01454 3.13744 3.13105 -0.00015 -0.00267 -3.14014 3.13491 -0.00256 0.02593 3.06061 -3.12607 -0.09139 -0.02049 3.13099 -3.05026 0.10122 -1.20116 3.06121 0.71001 1.82883 -0.19198 -2.54318 0.00377 -3.13437 3.13562 -0.00251 0.00801 -3.13770 -3.13707 0.00040 0.89872 2.88223 -1.28406 -1.13666 0.84685 2.96374 -3.01836 -1.03485 1.08204 0.87371 2.83163 -1.53850 3.09144 -1.11349 0.97855 0.90087 2.97912 -1.21202 -1.05604 1.02222 3.11426 -0.03265 3.10964 3.03940 -1.14652 0.91703 -0.10149 1.99577 -2.22386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000824 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.250437e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 14 14 14 17 17 17 21 22 22 24 24 24 2 6 7 3 8 4 12 5 9 6 10 11 13 14 21 15 16 17 18 19 20 22 23 24 25 26 27 1.3915 1.3966 1.087 1.4011 1.0875 1.3959 1.5175 1.3967 1.0846 1.3928 1.0871 1.0868 1.096 1.5287 1.4462 1.0949 1.0955 1.5062 1.0941 1.3793 1.3715 1.3461 1.2108 1.4975 1.0902 1.0951 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 3 13 13 14 12 12 12 15 15 16 14 14 14 18 18 19 12 21 21 23 22 22 22 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 21 22 22 22 24 24 24 24 24 24 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 13 14 21 14 21 21 15 16 17 16 17 17 18 19 20 19 20 20 22 23 24 24 25 26 27 26 27 27 120.1626 119.674 120.163 120.8957 119.4886 119.6131 118.5938 118.3816 122.7236 120.5836 120.5143 118.8997 120.4477 119.4039 120.1481 119.3012 120.3298 120.3686 105.2994 119.2629 113.5911 103.7115 100.9235 111.5223 108.1413 107.3431 122.328 105.7252 107.1459 105.04 111.2206 111.367 113.4329 106.8601 107.295 106.2963 121.6825 124.3934 110.2574 125.3491 109.7514 109.286 110.402 109.5601 110.1465 107.6596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 2 4 4 4 3 3 9 9 4 4 10 10 3 3 3 13 13 13 21 21 21 3 13 14 12 12 12 15 15 15 16 16 16 12 12 21 21 21 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 21 21 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 12 12 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 21 21 21 17 17 17 17 17 17 17 17 17 22 22 24 24 24 24 24 3 8 3 8 5 11 5 11 4 12 4 12 5 9 5 9 13 14 21 13 14 21 6 10 6 10 1 11 1 11 15 16 17 15 16 17 15 16 17 22 22 22 18 19 20 18 19 20 18 19 20 23 24 25 26 27 25 26 -0.8331 179.762 179.3954 -0.0095 -0.1527 -179.9162 179.6176 -0.1458 1.4857 175.359 -179.1102 -5.2368 -1.1743 179.3921 -174.7661 5.8004 -68.8251 175.3915 40.677 104.7796 -11.0038 -145.7183 0.2159 -179.5861 179.6585 -0.1435 0.459 -179.7776 -179.7404 0.0229 51.4933 165.1407 -73.5704 -65.125 48.5224 169.8113 -172.937 -59.2896 61.9993 50.0536 162.2339 -88.1564 177.1272 -63.7943 56.0712 51.6161 170.6946 -69.4398 -60.5063 58.5722 178.4377 -1.8644 178.1781 174.1671 -65.6663 52.5666 -5.79 114.3767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 345 A 345 A 345 564 345 56 56 1056.4874412673 27 27 27 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0170189430 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.391451 0.000000 2.429307 1.401148 0.000000 2.784069 2.404993 1.395923 0.000000 2.407101 2.777380 2.425538 1.396672 0.000000 1.396596 2.416497 2.812696 2.421147 1.392756 0.000000 1.087041 2.148354 3.409724 3.871068 3.395437 2.158187 0.000000 2.146757 1.087507 2.156800 3.392338 3.864856 3.398422 2.464932 0.000000 3.868501 3.396399 2.159292 1.084623 2.142732 3.394502 4.955534 4.300347 0.000000 3.395985 3.864407 3.404416 2.150179 1.087074 2.154600 4.299431 4.951892 2.454562 0.000000 2.159760 3.402646 3.899492 3.407255 2.156711 1.086806 2.491606 4.296206 4.290285 2.488171 0.000000 3.799283 2.507506 1.517541 2.557705 3.834025 4.326463 4.654850 2.690231 2.790287 4.704727 5.412979 0.000000 4.064586 2.794700 2.093312 3.113003 4.289826 4.680197 4.829736 2.809979 3.371720 5.165674 5.738100 1.096028 0.000000 5.056944 3.894274 2.628293 3.033128 4.429747 5.280428 6.009668 4.205620 2.672620 5.047686 6.342128 1.528720 2.081483 0.000000 5.155260 4.163728 2.817735 2.801663 4.133818 5.150062 6.168626 4.657652 2.200587 4.593367 6.159916 2.139666 2.412225 1.094921 0.000000 5.887954 4.631520 3.502466 4.061152 5.452720 6.237880 6.774349 4.741785 3.712435 6.088122 7.310657 2.129699 2.286027 1.095522 1.746199 0.000000 5.756493 4.707687 3.446919 3.579797 4.880719 5.834570 6.725558 5.079589 3.034269 5.345894 6.842833 2.658657 3.485728 1.506238 2.107131 2.079738 0.000000 6.710909 5.700048 4.378280 4.320372 5.589564 6.670176 7.713145 6.105972 3.564136 5.902549 7.648144 3.569007 4.237432 2.158443 2.400122 2.424473 1.094119 0.000000 6.256371 5.116386 4.089380 4.536753 5.796601 6.553272 7.108613 5.251035 4.207826 6.372892 7.568959 3.137030 3.988118 2.384335 3.291376 2.571015 1.379289 1.993721 0.000000 5.277590 4.487979 3.279703 3.045734 4.124761 5.132119 6.268663 5.064461 2.507977 4.463271 6.047416 3.109595 4.091596 2.406812 2.718703 3.289546 1.371485 1.992556 2.201143 0.000000 4.268642 2.903219 2.480162 3.719653 4.864148 5.092268 4.905701 2.591529 4.061210 5.811083 6.148783 1.446233 1.973225 2.459829 3.381155 2.675616 3.166875 4.150110 2.986722 3.705919 0.000000 4.377754 3.198009 2.970074 4.072170 5.056267 5.188463 4.931068 2.912048 4.464324 5.977698 6.175222 2.438999 3.223728 3.255165 4.220216 3.632229 3.400226 4.449891 2.881046 3.609308 1.346148 0.000000 4.079666 3.152023 2.840525 3.622228 4.457758 4.655791 4.710341 3.209930 4.006307 5.285502 5.580870 2.799485 3.784656 3.453322 4.284629 4.108480 3.263800 4.327448 2.912161 3.004378 2.262610 1.210765 0.000000 5.480577 4.348253 4.371531 5.546701 6.477752 6.455327 5.819779 3.761208 5.954965 7.426221 7.389540 3.719023 4.278597 4.474861 5.509317 4.576565 4.563605 5.518254 3.696917 4.916938 2.334653 1.497512 2.409668 0.000000 5.815549 4.858618 4.977227 6.043011 6.841707 6.747006 6.074059 4.334895 6.478311 7.750481 7.599057 4.547754 5.217417 5.265225 6.285576 5.473640 5.127108 6.078638 4.179114 5.264596 3.265582 2.129420 2.568724 1.090174 0.000000 6.370915 5.147758 4.954191 6.089208 7.158465 7.285956 6.786724 4.592874 6.337245 8.066495 8.266153 4.010275 4.507488 4.457909 5.542486 4.331585 4.456128 5.272380 3.402090 5.052279 2.644738 2.127253 3.072225 1.095143 1.785284 0.000000 5.401120 4.286998 4.571817 5.873124 6.734066 6.539966 5.585837 3.474059 6.402844 7.750887 7.446267 3.967151 4.285993 4.956021 5.933624 4.988281 5.321731 6.289670 4.589497 5.723435 2.563337 2.140376 3.147868 1.093878 1.790672 1.767126 0.000000 C11H12F2O2 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 0 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8932412 0.4995496 0.3854772 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. One-electron integral symmetry used in STVInt NBasis= 345 RedAO= T EigKep= 2.63D-06 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 344 344 344 344 344 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -775.768729202786 -775.768729203 1 7.693937151571e+02 -3.930408765929e+03 1.328778917885e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1610612736 LenX= 1610369087 LenY= 1610249621 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 8355 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1610612736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=0 IntGTp=1. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.93D-14 1.19D-09 XBig12= 1.19D+02 5.07D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.93D-14 1.19D-09 XBig12= 1.54D+01 8.43D-01. 81 vectors produced by pass 2 Test12= 1.93D-14 1.19D-09 XBig12= 1.42D-01 3.71D-02. 81 vectors produced by pass 3 Test12= 1.93D-14 1.19D-09 XBig12= 5.37D-04 2.23D-03. 81 vectors produced by pass 4 Test12= 1.93D-14 1.19D-09 XBig12= 1.20D-06 9.04D-05. 78 vectors produced by pass 5 Test12= 1.93D-14 1.19D-09 XBig12= 1.92D-09 3.27D-06. 14 vectors produced by pass 6 Test12= 1.93D-14 1.19D-09 XBig12= 2.61D-12 1.38D-07. 3 vectors produced by pass 7 Test12= 1.93D-14 1.19D-09 XBig12= 3.45D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 500 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.684 -5.080 194.567 -23.452 4.284 151.368 198.543 -4.842 199.831 -28.456 10.173 160.439 (Enter /opt/software/greenwich/gaussian/g16/g16/l716.exe) PT7208.200S 2022-05-10T22:23:53.000 -24.80283 -24.80256 -19.27659 -19.21789 -10.39321 -10.36696 -10.31156 -10.25647 -10.24888 -10.24152 -10.24134 -10.24031 -10.24022 -10.23973 -10.23126 -1.28381 -1.22687 -1.13717 -1.04989 -0.88879 -0.83830 -0.78529 -0.77039 -0.76765 -0.71873 -0.66081 -0.62795 -0.61975 -0.57279 -0.56690 -0.56150 -0.54217 -0.51181 -0.50496 -0.49084 -0.48621 -0.46908 -0.45821 -0.45011 -0.44010 -0.43597 -0.43115 -0.41952 -0.41481 -0.40509 -0.40014 -0.38666 -0.37876 -0.37659 -0.35310 -0.34990 -0.33551 -0.31835 -0.29464 -0.26682 -0.25353 -0.01336 -0.00636 0.01289 0.01495 0.03024 0.03169 0.03961 0.05030 0.05259 0.05398 0.06266 0.06434 0.07071 0.07560 0.08401 0.08871 0.09387 0.09560 0.10043 0.11023 0.11218 0.12069 0.12706 0.13561 0.13735 0.14410 0.14779 0.15387 0.15862 0.16656 0.16777 0.16848 0.17763 0.18157 0.18705 0.18833 0.19265 0.19615 0.19873 0.20828 0.21032 0.21303 0.21673 0.22421 0.22612 0.23668 0.23862 0.24207 0.24719 0.24935 0.25345 0.25706 0.26426 0.26954 0.27341 0.27812 0.28697 0.29195 0.29606 0.30971 0.31599 0.31990 0.32621 0.33344 0.33827 0.34728 0.35338 0.35764 0.36310 0.36553 0.36774 0.37480 0.37601 0.38814 0.39123 0.39959 0.40774 0.40835 0.41845 0.42412 0.43077 0.43953 0.44749 0.46312 0.47802 0.49306 0.52338 0.53363 0.55137 0.59715 0.63814 0.67983 0.68973 0.70844 0.71029 0.71899 0.72523 0.72849 0.74257 0.74378 0.75415 0.76271 0.77329 0.77423 0.78498 0.79426 0.80226 0.81283 0.82113 0.84716 0.85768 0.87189 0.87767 0.89432 0.91723 0.92064 0.93009 0.95817 0.97677 0.98240 0.98845 1.00328 1.01359 1.01870 1.04172 1.05576 1.06965 1.09050 1.11264 1.11901 1.12623 1.14125 1.15799 1.17587 1.18108 1.19468 1.19834 1.23119 1.23244 1.25258 1.27242 1.28896 1.28947 1.32074 1.35574 1.36861 1.37534 1.39807 1.40857 1.41203 1.41272 1.42947 1.44278 1.44855 1.46494 1.48448 1.48934 1.52513 1.54596 1.56378 1.58256 1.61449 1.62539 1.66349 1.68156 1.69588 1.70112 1.71550 1.73709 1.74122 1.76163 1.78679 1.80176 1.81321 1.81859 1.83359 1.84522 1.86675 1.88006 1.88916 1.89467 1.92021 1.92974 1.93385 1.94814 1.96372 1.97303 1.98844 1.99914 2.00219 2.02675 2.03051 2.04392 2.04977 2.05084 2.05709 2.06307 2.09171 2.09832 2.10543 2.12339 2.12753 2.15022 2.15365 2.17997 2.19507 2.20156 2.21573 2.23924 2.25312 2.28880 2.30271 2.32306 2.32748 2.33800 2.35050 2.38449 2.39337 2.40549 2.41257 2.42143 2.43866 2.44296 2.45833 2.49414 2.50181 2.54950 2.56195 2.56621 2.57402 2.58031 2.60839 2.61870 2.62530 2.66025 2.66832 2.67338 2.69076 2.72601 2.73638 2.74607 2.76724 2.78061 2.81844 2.83312 2.84382 2.87547 2.89519 2.91020 2.92373 2.93708 2.97261 2.99876 3.03869 3.10034 3.10774 3.19554 3.21256 3.22178 3.23094 3.28899 3.30559 3.32003 3.32795 3.37590 3.44401 3.45837 3.46650 3.48428 3.51426 3.53711 3.56844 3.59577 3.93149 4.34662 4.36516 4.41768 4.44305 4.46218 4.51762 4.54944 4.58860 4.60649 4.75708 4.80832 4.81602 4.92908 5.87864 6.46871 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 C C C C C C H H H H H C H C H H C H F F O C O C H H H -0.230028 0.256018 0.581232 -0.615807 -0.443841 -0.171751 0.194732 0.185420 0.180991 0.194969 0.193683 -0.264092 0.228441 -0.404954 0.227920 0.229380 0.452502 0.189016 -0.312256 -0.302367 -0.159799 0.202783 -0.381335 -0.685758 0.210960 0.225596 0.218345 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 14 17 19 20 21 22 23 24 C C C C C C C C C F F O C O C -0.035296 0.441437 0.581232 -0.434816 -0.248873 0.021932 -0.035651 0.052345 0.641518 -0.312256 -0.302367 -0.159799 0.202783 -0.381335 -0.030856 0.00000 -1.81091630e-01 -2.96640437e-01 2.07527409e+00 1.98684024e+02 -5.08034937e+00 1.94567455e+02 -2.34518927e+01 4.28419405e+00 1.51367825e+02 -22.1618 -6.9675 0.0005 0.0006 0.0008 12.4290 38.9655 59.3867 67.8469 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 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 38.2391 59.2518 67.7867 86.6159 96.2173 101.7109 109.4607 159.7372 195.4642 208.7355 289.8485 315.6967 409.7572 414.5747 436.2167 444.7095 491.3214 518.1282 585.9903 614.1008 628.3934 681.2783 710.7895 732.0382 757.1177 836.8316 861.7628 862.7168 904.4853 926.7227 950.3171 987.5772 996.1451 1011.4205 1015.3799 1034.1518 1053.1928 1055.7996 1074.4545 1102.6393 1129.6379 1163.0520 1173.9625 1207.0948 1227.2399 1260.2882 1284.0576 1341.2022 1364.9455 1379.9374 1385.5417 1396.4595 1408.5321 1421.0346 1437.9966 1447.1826 1451.5237 1454.1899 1486.3300 1538.6167 1653.7380 1675.9458 1822.4026 3080.7345 3086.5781 3100.0751 3141.8976 3148.8147 3162.7002 3202.8417 3203.9667 3209.7608 3218.4442 3229.3726 3244.2449 5.3465 3.5959 3.8078 3.2002 1.4379 5.9422 11.2942 9.1383 5.5500 5.8013 7.6025 3.7710 2.1080 2.8959 5.0396 3.4876 3.5183 7.5026 4.6881 2.7255 6.3466 4.3749 1.9106 4.6786 2.0911 3.3492 2.1929 1.5045 3.1833 2.4085 1.9234 3.2405 1.3711 1.2934 5.4827 1.8518 3.1707 1.8708 2.2318 2.3796 2.2116 2.7116 1.0696 1.1333 1.8630 2.5696 1.1905 1.6268 1.5474 1.9946 1.9093 1.2538 1.5897 1.3751 1.5292 1.0549 1.1452 1.0511 2.3602 2.3718 6.0907 6.0587 11.4350 1.0376 1.0814 1.0678 1.0887 1.1009 1.1012 1.0868 1.1051 1.0889 1.0939 1.0980 1.0937 0.0046 0.0074 0.0103 0.0141 0.0078 0.0362 0.0797 0.1374 0.1249 0.1489 0.3763 0.2214 0.2085 0.2932 0.5650 0.4064 0.5004 1.1867 0.9485 0.6056 1.4766 1.1964 0.5687 1.4772 0.7062 1.3819 0.9595 0.6597 1.5344 1.2187 1.0234 1.8621 0.8016 0.7795 3.3305 1.1668 2.0722 1.2287 1.5180 1.7046 1.6628 2.1611 0.8685 0.9729 1.6532 2.4046 1.1565 1.7242 1.6986 2.2378 2.1595 1.4405 1.8583 1.6361 1.8630 1.3017 1.4216 1.3096 3.0721 3.3082 9.8141 10.0265 22.3756 5.8020 6.0698 6.0461 6.3322 6.4313 6.4896 6.5689 6.6837 6.6097 6.6761 6.7468 6.7821 0.8146 3.5090 6.3940 5.6090 1.9341 0.8223 2.5327 1.9978 3.0190 4.6185 1.9727 5.5461 4.0441 1.3807 30.7649 6.7728 25.1470 10.1330 28.9650 17.3786 0.4626 13.4204 78.0256 19.5195 49.2135 50.4396 17.3733 2.7947 0.6877 23.2189 12.0865 22.0842 0.4045 0.6656 7.4277 7.3706 178.6477 43.9792 119.5365 157.3842 149.1451 69.4266 0.4843 3.3566 21.5241 439.1034 16.2037 40.7885 55.5924 36.6449 38.4223 22.5497 185.6421 20.1602 30.4559 27.1625 31.6754 19.7274 16.9066 14.1271 1.4476 6.4747 464.9868 0.7686 7.0428 5.0111 40.4465 3.0819 1.7130 2.6084 5.7029 1.2059 24.5914 21.4806 7.7353 0.07 0.03 0.20 0.07 -0.00 0.20 0.03 0.01 0.02 -0.01 0.05 -0.15 -0.02 0.09 -0.15 0.03 0.08 0.03 0.10 0.02 0.34 0.09 -0.04 0.33 -0.05 0.06 -0.29 -0.05 0.12 -0.29 0.03 0.10 0.03 0.02 -0.01 -0.00 -0.00 0.03 -0.00 0.05 -0.03 0.01 0.09 -0.03 -0.08 0.10 -0.08 0.08 -0.05 0.02 0.05 -0.03 0.01 0.04 -0.10 0.03 0.18 -0.15 0.09 -0.04 0.00 -0.04 -0.06 0.05 -0.09 -0.08 0.11 -0.12 -0.04 0.01 -0.12 -0.17 0.06 -0.15 -0.19 0.00 -0.14 -0.22 -0.05 -0.09 -0.17 -0.05 0.05 0.06 -0.03 0.01 0.08 -0.03 0.01 0.02 -0.04 0.03 -0.07 -0.06 0.07 -0.10 -0.06 0.08 -0.04 -0.05 0.05 0.11 -0.03 -0.01 0.16 -0.04 0.03 -0.11 -0.06 0.10 -0.18 -0.07 0.11 -0.07 -0.03 -0.01 0.01 -0.04 -0.01 0.01 -0.03 -0.02 0.02 -0.02 -0.01 0.04 -0.03 -0.01 0.01 -0.02 -0.06 0.03 -0.07 -0.03 0.09 0.04 -0.05 -0.06 0.00 -0.19 0.07 -0.02 -0.01 -0.00 0.05 0.03 -0.00 -0.00 -0.03 0.00 0.24 0.17 -0.00 0.12 0.05 -0.04 0.25 0.41 0.23 0.52 0.20 -0.19 -0.05 0.03 -0.06 -0.05 0.02 -0.07 -0.00 -0.01 0.01 0.05 -0.01 0.09 0.06 0.00 0.10 0.01 0.03 0.03 -0.09 0.05 -0.13 -0.09 0.02 -0.14 0.08 -0.03 0.13 0.10 0.00 0.17 0.01 0.04 0.04 -0.01 -0.03 0.00 -0.01 -0.04 0.00 0.01 -0.04 -0.03 0.03 -0.04 -0.06 0.02 -0.08 -0.02 0.02 -0.01 -0.05 0.14 -0.08 -0.12 -0.11 -0.08 0.09 -0.01 0.20 -0.10 0.01 -0.02 0.01 0.01 -0.04 -0.00 -0.09 -0.15 0.01 0.18 0.09 -0.01 -0.01 -0.10 -0.07 0.22 0.34 0.32 0.50 0.16 -0.27 0.11 -0.02 0.09 0.05 0.01 -0.03 0.02 0.02 -0.10 0.02 0.01 -0.08 0.07 -0.01 0.04 0.12 -0.04 0.15 0.14 -0.04 0.16 0.05 0.01 -0.05 -0.01 0.03 -0.14 0.08 -0.02 0.07 0.17 -0.06 0.26 0.02 0.02 -0.09 0.06 0.03 -0.10 0.04 0.01 -0.02 0.07 0.03 -0.03 0.07 0.02 0.01 -0.02 -0.04 0.03 -0.01 -0.03 0.10 -0.04 -0.05 0.04 -0.07 -0.08 -0.00 -0.00 0.01 -0.05 -0.08 0.05 -0.03 -0.12 0.10 -0.07 -0.08 0.05 0.08 -0.43 -0.13 0.04 0.05 0.16 0.51 0.20 0.16 -0.21 -0.02 -0.01 -0.02 -0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.01 -0.01 0.02 -0.03 -0.01 -0.02 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.01 -0.01 0.03 -0.01 -0.01 0.03 -0.04 -0.01 -0.03 -0.05 -0.01 -0.07 -0.00 -0.00 0.03 -0.02 0.01 0.03 -0.01 -0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.00 0.00 0.01 0.03 -0.01 -0.02 0.04 -0.03 0.04 0.06 -0.02 0.03 0.03 0.01 -0.02 -0.02 0.00 -0.00 -0.03 -0.00 0.07 0.02 0.01 -0.06 -0.07 -0.02 -0.48 -0.39 -0.11 0.10 0.06 0.52 0.24 0.15 -0.44 -0.09 0.10 -0.09 -0.10 0.02 -0.12 0.01 -0.04 -0.03 0.13 -0.02 0.07 0.15 0.06 0.13 0.04 0.12 0.05 -0.19 0.15 -0.17 -0.19 0.01 -0.22 0.20 -0.06 0.12 0.25 0.08 0.23 0.05 0.18 0.08 0.02 -0.10 -0.03 0.03 -0.11 -0.03 0.01 -0.10 -0.03 0.02 -0.15 -0.16 0.09 -0.13 0.06 -0.15 0.03 0.01 -0.33 0.13 0.04 0.02 0.23 0.04 -0.22 -0.16 -0.02 -0.01 -0.11 -0.01 0.06 -0.04 0.00 0.13 0.04 -0.00 0.05 -0.05 0.03 0.07 -0.01 0.05 0.05 -0.06 0.01 0.04 -0.07 0.07 -0.09 -0.02 -0.05 -0.08 -0.03 -0.04 -0.06 -0.04 -0.01 -0.04 -0.04 0.03 -0.04 -0.03 0.02 -0.07 -0.02 -0.03 -0.11 -0.01 -0.09 -0.09 -0.03 -0.06 -0.01 -0.05 0.06 -0.02 -0.04 0.05 -0.08 -0.01 -0.04 -0.07 -0.04 -0.03 -0.09 0.08 -0.04 0.04 -0.10 0.08 0.11 -0.04 0.08 0.04 -0.14 0.09 0.06 -0.14 0.08 0.21 -0.23 0.00 -0.08 -0.23 0.21 0.04 0.11 0.03 -0.18 -0.14 -0.14 0.10 0.14 -0.09 0.38 0.46 -0.13 0.04 0.10 0.01 0.08 0.23 0.05 0.03 0.04 -0.07 -0.01 0.03 0.12 -0.05 -0.04 0.07 -0.08 -0.06 -0.01 -0.07 -0.07 -0.07 -0.05 -0.05 -0.09 -0.02 -0.02 -0.03 -0.02 -0.02 0.08 -0.05 -0.03 0.15 -0.11 -0.08 0.01 -0.03 -0.06 -0.14 0.00 -0.01 -0.04 0.01 -0.00 0.16 -0.04 -0.07 -0.03 -0.01 0.08 -0.06 0.07 -0.13 0.11 0.14 -0.11 0.02 0.10 -0.19 0.15 0.09 0.06 0.05 -0.05 0.09 -0.14 0.26 0.28 0.13 0.18 0.13 0.11 -0.15 -0.17 -0.14 -0.12 -0.06 -0.11 -0.23 -0.03 -0.18 0.06 0.08 0.03 0.19 0.27 0.10 -0.02 0.16 -0.11 0.12 -0.10 0.21 -0.06 0.04 0.04 -0.03 -0.11 0.09 0.06 -0.16 0.04 0.15 -0.11 0.02 0.13 0.05 -0.05 0.00 0.12 -0.06 -0.16 0.09 0.06 -0.10 -0.17 0.16 0.23 -0.15 0.03 0.21 0.11 -0.10 -0.03 0.23 -0.14 0.02 -0.07 -0.02 0.01 -0.04 -0.02 -0.18 0.06 0.06 -0.31 0.00 0.17 -0.21 0.25 0.01 -0.11 0.03 0.04 -0.08 0.01 -0.01 -0.12 -0.03 -0.09 0.05 0.09 0.16 0.18 0.02 -0.09 0.04 0.00 -0.08 -0.07 0.05 -0.16 -0.02 -0.04 0.09 -0.14 0.04 0.13 0.04 -0.13 0.16 -0.01 -0.07 0.12 0.03 -0.01 -0.02 0.12 0.01 0.21 0.09 0.03 0.24 0.05 -0.00 0.26 -0.04 -0.02 0.05 -0.08 -0.01 -0.17 0.03 -0.02 -0.12 0.17 0.02 0.27 0.05 0.00 0.34 -0.09 -0.03 -0.00 -0.18 -0.01 -0.42 0.01 0.03 0.05 -0.19 0.07 0.08 0.10 -0.04 -0.06 0.16 -0.02 -0.10 0.10 -0.15 -0.05 0.04 -0.03 -0.04 0.02 -0.01 0.02 0.04 0.02 0.06 -0.10 -0.09 -0.14 0.02 0.01 -0.10 -0.04 0.02 -0.09 -0.15 0.06 -0.16 -0.03 0.05 0.04 -0.07 0.14 0.08 -0.02 0.03 0.05 0.00 -0.02 0.10 -0.21 0.02 0.06 -0.22 -0.07 -0.02 -0.08 -0.12 -0.03 -0.10 -0.11 -0.07 -0.08 -0.01 0.01 -0.14 0.03 0.14 -0.25 0.04 0.09 -0.32 -0.13 -0.03 -0.08 -0.12 -0.11 0.01 0.04 -0.00 -0.10 0.08 0.25 0.02 0.02 0.01 0.04 -0.04 0.01 0.06 0.01 -0.02 0.13 0.11 0.08 -0.02 -0.04 -0.10 0.13 -0.06 -0.02 0.15 -0.07 -0.01 0.13 0.00 0.16 -0.01 -0.07 -0.15 0.33 0.24 0.01 0.12 0.10 -0.02 -0.01 0.02 -0.04 -0.04 -0.03 -0.03 -0.17 -0.11 -0.05 0.04 -0.19 0.04 -0.15 0.09 -0.10 0.00 0.03 -0.01 -0.02 0.13 -0.05 -0.02 0.12 0.02 -0.13 0.10 -0.00 -0.13 0.00 0.02 -0.05 -0.04 0.08 0.07 -0.01 -0.05 0.00 0.16 -0.11 -0.21 0.15 -0.01 -0.18 -0.02 0.02 -0.01 -0.12 0.15 0.04 0.02 0.03 0.01 0.03 0.04 0.01 0.04 0.01 -0.05 0.01 0.04 -0.01 0.09 -0.01 -0.00 0.03 0.00 0.01 0.03 0.04 -0.02 -0.02 -0.05 -0.01 0.01 0.00 0.08 -0.06 -0.07 0.10 -0.10 -0.08 0.06 -0.06 -0.13 0.08 -0.13 0.22 -0.09 0.12 0.33 0.15 -0.25 0.31 0.16 -0.29 0.37 0.03 -0.00 0.03 0.00 -0.02 -0.03 -0.00 -0.02 -0.02 0.04 -0.02 0.02 0.03 0.02 -0.04 0.03 0.02 -0.02 0.03 -0.00 0.10 -0.01 -0.02 -0.05 0.07 -0.03 0.09 0.02 0.03 -0.06 0.02 0.03 -0.04 -0.01 0.02 -0.00 0.01 0.06 -0.01 -0.12 0.11 0.06 -0.37 0.12 0.51 -0.37 0.46 -0.26 0.07 -0.02 -0.01 0.10 -0.03 0.00 0.07 0.00 0.07 -0.04 -0.02 -0.11 -0.07 -0.03 -0.01 -0.03 -0.03 -0.01 0.03 -0.03 0.02 0.01 -0.00 0.04 -0.00 0.07 0.07 0.00 0.02 0.05 0.06 -0.07 0.08 -0.08 0.03 -0.17 0.07 -0.04 0.19 -0.00 -0.01 -0.02 -0.07 0.01 -0.19 0.08 -0.03 0.18 -0.01 0.01 -0.01 -0.16 0.07 -0.37 0.16 -0.10 0.44 -0.15 0.05 -0.39 0.19 -0.07 0.41 -0.01 0.01 0.00 0.01 0.02 -0.01 0.03 0.05 -0.02 -0.01 0.05 0.02 -0.05 0.05 0.10 -0.05 0.12 -0.04 0.03 0.01 0.01 0.04 0.01 0.04 0.02 -0.01 -0.00 -0.01 -0.00 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.01 0.00 -0.00 0.02 -0.01 0.04 0.04 0.00 0.00 0.03 0.03 -0.03 0.04 0.08 0.00 -0.01 0.08 0.09 0.04 -0.05 0.12 -0.07 -0.03 0.11 0.02 -0.01 0.01 0.08 0.01 -0.01 -0.09 0.14 -0.03 -0.00 0.18 0.12 0.09 -0.07 0.14 0.07 -0.05 -0.05 0.19 -0.03 -0.06 -0.17 -0.11 -0.10 -0.16 -0.12 -0.29 -0.13 -0.20 -0.15 -0.11 -0.24 -0.10 0.09 -0.25 0.03 -0.19 -0.10 -0.16 -0.10 -0.18 -0.17 -0.35 -0.01 0.08 0.18 0.14 -0.03 0.06 0.10 0.06 0.01 0.06 0.04 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.08 -0.04 0.00 0.04 -0.12 0.04 -0.07 0.03 -0.01 0.01 0.01 -0.13 0.03 0.03 -0.04 0.07 0.01 0.21 -0.02 0.07 -0.08 -0.02 0.03 -0.08 0.12 -0.03 0.12 -0.07 0.04 -0.33 0.02 0.09 -0.21 -0.10 0.11 -0.25 -0.11 0.03 -0.20 0.18 -0.07 0.26 0.00 -0.08 0.16 -0.13 -0.08 0.19 -0.10 -0.08 0.07 -0.23 -0.12 0.21 -0.21 0.03 -0.06 -0.02 -0.05 -0.02 -0.04 -0.05 -0.08 0.03 -0.00 -0.00 -0.02 0.01 -0.03 0.05 -0.04 0.04 0.01 0.00 0.03 -0.08 0.10 -0.06 0.01 -0.00 -0.09 0.11 -0.16 -0.16 -0.03 0.05 -0.16 -0.06 0.11 -0.19 -0.01 -0.04 -0.07 -0.00 -0.09 -0.02 -0.00 -0.07 0.16 0.04 -0.01 -0.03 0.04 0.04 -0.08 0.13 -0.00 0.05 -0.14 0.03 -0.19 -0.03 -0.04 -0.17 0.07 -0.03 -0.21 -0.03 0.05 -0.21 0.15 0.02 0.11 -0.14 0.09 0.03 -0.28 0.12 0.05 -0.02 0.00 -0.06 0.19 0.08 -0.25 0.04 -0.28 0.04 -0.01 0.01 -0.04 -0.01 0.00 -0.07 -0.05 0.03 0.06 0.07 -0.05 0.01 -0.09 0.13 -0.06 -0.01 0.03 -0.09 0.09 -0.12 0.04 -0.04 0.04 0.10 -0.22 0.28 0.20 0.03 -0.07 0.21 0.04 -0.11 0.23 0.07 -0.04 0.01 0.03 -0.03 -0.02 -0.11 0.03 -0.05 0.01 0.07 0.01 0.04 0.05 0.04 0.09 0.01 -0.10 0.06 -0.03 0.11 0.13 0.01 0.01 0.09 0.03 0.03 0.01 -0.01 0.14 0.07 0.00 -0.14 -0.16 -0.00 0.00 -0.12 0.04 -0.01 -0.06 -0.18 0.18 0.17 -0.05 0.07 0.02 -0.36 0.29 -0.05 -0.19 0.14 -0.08 -0.20 0.03 0.27 -0.09 -0.16 -0.24 0.19 0.00 0.02 0.14 -0.02 0.07 0.07 -0.06 0.03 -0.08 0.01 -0.02 0.02 0.04 -0.22 0.12 0.09 0.07 -0.18 0.13 -0.08 0.00 0.10 0.06 -0.08 0.04 -0.01 -0.11 -0.07 -0.19 -0.00 -0.08 -0.03 0.07 -0.04 0.05 0.08 0.08 0.10 0.04 -0.16 0.04 -0.06 0.35 0.16 -0.09 0.10 0.17 -0.03 0.09 0.07 -0.01 0.36 0.12 0.01 -0.11 -0.09 0.05 0.23 0.00 0.09 0.20 -0.02 0.01 0.07 0.10 0.01 -0.13 -0.03 -0.28 0.10 0.05 0.09 -0.04 0.08 0.09 -0.02 -0.09 0.02 0.02 0.06 -0.08 -0.06 -0.04 0.02 0.09 0.11 -0.01 0.02 -0.08 0.07 -0.12 0.10 -0.12 -0.01 0.05 -0.22 -0.04 0.14 -0.27 -0.01 -0.05 -0.02 -0.05 -0.01 0.01 -0.01 -0.00 0.02 0.01 0.03 -0.00 0.01 0.01 -0.02 0.01 -0.00 -0.02 -0.02 -0.02 -0.01 0.03 -0.01 0.01 -0.06 -0.02 0.02 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.07 -0.02 0.01 0.03 0.02 -0.02 -0.03 0.01 0.02 -0.04 0.02 0.01 0.00 -0.05 -0.01 0.06 -0.00 0.10 -0.04 0.01 0.02 0.01 0.02 0.03 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.09 -0.03 0.24 0.20 0.03 -0.08 -0.08 0.02 0.01 0.04 0.00 -0.32 -0.14 -0.04 0.20 -0.57 0.05 -0.48 0.32 -0.06 0.23 0.26 -0.07 0.22 -0.19 -0.11 0.01 -0.13 -0.02 -0.22 -0.23 0.06 -0.24 0.22 0.12 -0.01 0.13 0.04 0.10 0.33 -0.04 0.07 -0.28 -0.08 -0.09 -0.30 -0.02 -0.10 0.32 0.04 -0.02 -0.29 -0.03 0.01 0.00 -0.02 0.02 0.00 -0.02 0.00 -0.02 -0.01 -0.01 -0.03 -0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.03 -0.01 0.04 0.03 0.05 -0.02 0.06 -0.08 0.04 0.01 0.00 -0.03 0.01 -0.09 0.02 -0.03 0.05 -0.07 0.01 -0.07 0.19 -0.04 0.27 0.02 0.03 0.06 -0.01 0.01 0.08 0.15 -0.06 0.30 -0.02 -0.03 0.05 0.10 -0.08 0.17 0.06 0.14 0.14 0.00 -0.14 0.19 -0.14 -0.26 0.19 -0.08 -0.08 0.10 0.02 0.05 -0.03 -0.02 0.06 -0.12 -0.10 0.03 -0.02 0.05 -0.05 -0.07 0.07 -0.03 -0.10 -0.04 0.05 -0.08 0.08 -0.10 0.05 -0.16 0.21 -0.01 -0.24 0.33 0.04 -0.15 0.20 0.03 -0.11 0.15 0.04 -0.06 0.01 -0.14 0.03 -0.02 0.07 -0.06 0.02 -0.09 0.03 0.01 0.09 -0.06 0.04 -0.13 0.05 -0.01 0.07 0.04 -0.03 0.15 0.19 -0.08 0.46 0.19 -0.06 0.47 0.03 -0.02 0.15 0.24 -0.09 0.53 0.01 -0.01 -0.00 0.06 0.02 -0.01 0.01 -0.02 0.02 -0.01 -0.03 0.03 0.00 -0.01 0.02 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.01 0.03 0.00 -0.02 0.03 0.00 -0.00 0.01 0.00 -0.05 -0.18 0.01 -0.05 -0.15 0.02 -0.15 0.00 0.04 -0.06 0.17 0.07 -0.07 0.18 0.08 0.19 -0.00 -0.05 -0.34 -0.03 -0.11 0.02 -0.03 -0.18 -0.01 0.14 -0.14 -0.39 0.08 -0.08 0.08 0.02 -0.30 0.03 -0.09 -0.09 0.04 -0.10 -0.08 0.08 0.06 -0.05 -0.05 0.01 0.06 0.05 0.23 -0.11 0.06 0.08 0.03 0.08 0.09 0.16 -0.01 -0.01 -0.01 -0.01 -0.00 0.02 0.13 -0.14 -0.10 -0.01 0.02 0.02 0.02 -0.03 0.07 -0.08 0.09 0.00 -0.00 0.01 -0.04 -0.12 0.15 -0.06 -0.11 0.17 -0.07 0.00 0.02 -0.00 0.04 0.01 0.08 -0.05 0.02 -0.14 0.04 -0.02 0.08 0.01 -0.01 -0.00 0.03 -0.02 0.10 -0.17 0.08 -0.48 -0.04 0.04 -0.11 -0.07 0.03 -0.14 -0.19 0.07 -0.49 -0.19 0.07 -0.42 -0.01 -0.00 -0.01 0.18 0.08 -0.06 -0.02 -0.06 0.16 0.04 -0.05 0.08 0.00 -0.10 0.19 0.01 0.03 0.00 0.00 0.02 -0.08 -0.05 0.02 -0.02 0.03 -0.03 -0.06 0.00 0.03 0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.02 0.01 0.01 -0.01 0.01 0.03 -0.03 0.01 -0.01 -0.03 0.02 -0.00 -0.04 0.01 -0.03 0.02 -0.08 -0.01 0.00 0.00 -0.00 0.02 0.01 0.03 -0.00 0.04 -0.14 0.03 -0.18 -0.00 -0.05 0.04 0.05 -0.02 0.13 -0.08 0.03 -0.13 -0.09 0.06 -0.26 0.14 -0.04 0.16 0.15 -0.16 0.18 0.10 -0.05 -0.17 -0.28 -0.19 0.16 -0.08 0.27 -0.40 -0.02 -0.06 -0.04 -0.07 -0.03 0.02 0.01 -0.00 0.00 -0.03 0.03 0.09 -0.08 0.07 0.15 0.03 -0.01 -0.09 0.03 -0.04 -0.11 -0.06 0.08 -0.04 -0.23 0.31 0.06 0.01 0.01 0.09 0.01 -0.05 0.08 -0.01 -0.05 0.05 0.00 -0.04 0.05 0.04 -0.01 0.06 -0.03 0.02 -0.04 -0.04 0.05 -0.04 0.01 0.01 -0.04 -0.18 0.02 -0.20 -0.17 0.04 -0.41 0.09 -0.02 0.25 0.11 -0.05 0.43 0.09 -0.01 0.16 0.04 0.02 -0.11 0.05 0.08 -0.12 0.12 -0.09 0.09 -0.02 -0.05 0.41 0.04 0.26 -0.05 0.00 -0.07 0.00 -0.10 -0.03 -0.11 -0.07 0.05 -0.04 0.01 -0.00 -0.01 -0.04 0.08 0.02 -0.02 0.02 -0.00 -0.02 0.02 0.01 0.05 -0.06 -0.01 0.01 -0.02 0.01 0.08 -0.10 0.04 0.07 -0.11 0.04 -0.05 -0.02 -0.06 -0.04 -0.01 -0.07 0.02 -0.00 0.04 0.02 0.00 0.06 0.01 0.01 0.07 0.01 0.00 -0.02 0.14 -0.09 0.49 0.14 -0.09 0.37 -0.20 0.09 -0.46 -0.19 0.07 -0.35 0.05 -0.00 0.08 0.03 0.02 -0.05 0.04 0.04 -0.05 0.06 -0.05 0.04 -0.02 -0.03 0.21 0.02 0.15 -0.04 -0.01 -0.04 -0.00 -0.06 -0.03 -0.07 -0.03 0.02 -0.02 0.01 0.00 -0.01 -0.03 0.04 0.02 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.02 -0.03 -0.01 -0.00 0.01 0.01 0.04 -0.04 0.02 0.04 -0.06 0.02 0.02 0.03 -0.02 0.02 0.03 0.04 0.01 -0.02 0.03 0.02 0.00 0.04 -0.02 0.00 -0.00 -0.02 -0.00 -0.06 0.12 -0.02 0.10 -0.09 0.08 -0.23 -0.11 0.05 -0.28 0.01 -0.02 0.09 0.13 -0.12 0.31 -0.08 -0.21 -0.13 0.01 -0.39 -0.12 -0.03 -0.03 0.02 -0.10 -0.13 -0.09 -0.05 -0.05 -0.01 0.13 0.22 0.07 0.22 0.22 0.27 0.00 -0.04 0.00 -0.02 -0.02 -0.01 -0.03 0.07 0.14 0.00 -0.01 -0.05 0.02 -0.01 -0.07 -0.02 0.02 -0.05 -0.16 0.23 0.04 0.05 -0.04 0.09 0.06 -0.12 0.08 0.04 0.06 -0.01 -0.01 0.03 -0.05 -0.04 -0.00 0.02 -0.01 -0.01 -0.06 0.04 -0.05 -0.00 0.01 -0.01 0.07 0.08 0.03 -0.03 0.14 -0.04 0.33 0.15 -0.08 0.33 0.02 -0.01 -0.15 -0.16 0.05 -0.34 -0.12 -0.03 -0.00 -0.30 0.01 0.02 0.09 -0.10 -0.04 -0.09 -0.08 0.30 -0.20 0.02 -0.36 0.16 0.06 0.00 0.12 0.11 0.15 -0.05 0.02 -0.03 -0.05 0.00 0.07 0.03 0.03 -0.07 -0.03 0.02 0.02 -0.01 0.02 0.05 0.03 -0.05 0.01 0.08 -0.11 -0.01 0.03 -0.04 -0.01 0.04 -0.03 -0.01 -0.02 -0.04 0.00 -0.05 0.02 -0.08 0.08 -0.02 0.08 -0.04 0.03 -0.09 -0.03 0.04 0.03 0.05 -0.02 0.07 -0.03 -0.03 0.01 0.15 -0.09 0.45 0.19 -0.06 0.49 -0.08 0.02 0.02 -0.17 0.04 -0.45 0.05 -0.05 -0.09 0.07 -0.09 -0.08 -0.05 0.03 0.05 0.01 -0.01 -0.17 0.13 0.01 0.24 -0.06 0.04 0.03 -0.01 0.01 -0.01 0.03 -0.02 0.01 0.03 -0.01 -0.05 -0.03 0.03 0.05 -0.00 0.01 -0.02 -0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.08 0.11 0.02 0.05 -0.05 0.05 0.05 -0.09 0.05 0.02 0.04 -0.02 -0.00 0.01 -0.01 -0.02 -0.01 0.06 -0.00 -0.00 -0.03 0.02 -0.03 -0.02 -0.00 -0.00 0.03 0.08 0.01 0.06 0.04 0.00 0.06 0.08 -0.04 0.11 0.04 -0.03 0.00 -0.06 0.01 -0.12 -0.13 0.02 -0.08 -0.04 -0.27 -0.04 0.05 0.09 0.04 0.38 0.44 0.24 0.09 0.04 0.09 0.07 -0.15 0.03 0.01 -0.13 -0.03 -0.08 0.09 -0.04 0.00 0.01 -0.01 0.04 -0.08 0.15 0.08 -0.10 -0.01 0.04 -0.04 -0.12 -0.09 0.11 0.05 0.02 -0.05 -0.03 -0.19 0.23 -0.12 -0.20 0.31 -0.11 0.04 -0.01 0.08 -0.04 0.02 -0.08 0.00 -0.00 0.00 0.03 -0.02 0.08 -0.03 0.01 -0.09 0.01 -0.00 0.01 -0.17 0.08 -0.42 0.17 -0.08 0.46 -0.19 0.07 -0.43 0.20 -0.08 0.47 -0.02 0.01 -0.06 -0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.04 -0.01 0.08 -0.01 -0.01 -0.04 -0.00 -0.00 0.00 -0.00 0.02 -0.03 0.03 -0.02 0.07 -0.05 0.01 -0.08 -0.20 0.09 -0.48 0.10 -0.07 0.27 0.09 -0.01 0.21 -0.19 0.06 -0.43 0.20 -0.10 0.53 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.02 0.02 0.00 0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.09 -0.01 0.14 -0.33 -0.11 -0.03 0.00 0.03 0.16 0.34 -0.00 0.02 -0.09 -0.05 -0.28 -0.01 0.14 -0.02 0.12 0.14 0.03 -0.40 -0.13 0.01 0.43 -0.01 -0.01 -0.15 0.12 -0.35 0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 -0.02 0.01 0.05 0.09 0.04 -0.04 0.02 0.01 -0.03 0.01 0.01 0.01 -0.01 0.00 0.01 -0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.06 0.08 0.01 0.04 -0.04 0.04 0.04 -0.08 0.04 -0.01 -0.03 0.00 0.01 -0.02 -0.01 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 -0.02 0.01 0.01 -0.03 -0.02 0.01 0.04 -0.02 -0.00 0.00 0.02 0.03 0.01 0.03 -0.00 -0.02 0.03 0.01 0.02 0.01 -0.03 -0.00 0.10 -0.05 0.00 -0.07 0.00 -0.17 -0.21 -0.02 -0.04 0.04 -0.05 -0.03 0.09 -0.00 -0.02 0.09 0.01 0.03 -0.04 0.01 0.00 -0.00 -0.00 -0.05 0.08 -0.02 0.05 -0.04 0.01 0.03 -0.04 -0.06 -0.03 0.01 0.16 0.39 -0.49 -0.07 -0.26 0.27 -0.25 -0.15 0.40 -0.23 -0.04 -0.18 -0.01 0.05 0.00 -0.03 0.10 -0.00 -0.03 0.07 0.01 -0.02 -0.05 0.18 0.05 -0.14 -0.01 0.06 0.17 -0.32 -0.13 0.23 0.09 -0.04 0.24 -0.07 -0.13 0.15 0.31 0.01 -0.16 -0.03 0.05 0.05 0.01 -0.00 0.14 0.07 -0.03 -0.11 0.01 0.02 0.07 0.05 -0.19 -0.17 -0.36 -0.00 0.18 -0.07 -0.08 0.19 -0.06 -0.06 -0.03 0.04 -0.01 -0.07 -0.00 0.07 -0.01 0.01 -0.00 -0.05 -0.04 0.00 0.01 0.01 -0.00 0.05 0.03 0.01 -0.11 -0.06 -0.02 0.09 -0.19 -0.03 -0.17 0.12 0.02 -0.01 -0.04 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.04 0.01 -0.03 0.00 0.01 0.05 -0.08 -0.03 0.09 0.05 -0.03 0.06 -0.03 -0.03 0.06 0.08 -0.01 -0.04 0.01 0.02 -0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.03 0.03 -0.00 -0.03 -0.05 -0.00 0.03 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.02 -0.00 0.16 0.12 0.02 -0.04 -0.02 0.00 -0.13 -0.10 -0.02 0.31 0.20 0.06 -0.27 0.54 0.08 0.49 -0.35 -0.06 -0.01 0.10 0.02 -0.04 -0.04 0.01 0.07 -0.01 -0.01 -0.02 0.06 0.02 -0.03 -0.08 -0.00 0.10 -0.01 -0.04 -0.25 0.26 0.17 -0.33 -0.21 0.07 -0.18 0.16 0.09 -0.35 -0.30 0.12 0.11 -0.09 -0.07 0.09 -0.01 -0.02 0.21 0.09 -0.06 -0.10 0.01 0.02 0.04 0.01 -0.21 -0.09 -0.29 0.06 0.15 -0.06 -0.08 0.16 -0.07 -0.08 -0.02 0.03 -0.00 -0.06 -0.00 0.06 -0.04 0.03 -0.01 0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.08 -0.05 -0.00 -0.05 0.06 -0.02 0.03 0.01 -0.03 -0.05 -0.05 0.01 0.07 -0.05 -0.04 0.04 0.06 0.03 -0.09 -0.04 0.02 0.04 -0.06 -0.02 0.02 0.08 0.01 -0.27 0.07 0.12 0.30 0.08 -0.07 -0.33 0.09 0.21 0.15 0.01 -0.07 0.03 0.54 0.07 -0.04 0.17 -0.08 0.12 0.12 -0.09 -0.03 -0.08 0.02 -0.12 -0.17 -0.03 -0.15 -0.15 -0.09 0.02 0.08 -0.05 0.01 0.07 -0.10 0.02 -0.03 0.01 -0.02 -0.01 0.03 0.05 -0.08 0.07 0.02 -0.03 0.00 -0.00 0.00 -0.02 -0.02 0.03 -0.04 -0.13 0.16 0.01 0.03 -0.00 0.05 -0.02 -0.04 0.05 0.03 0.04 -0.01 -0.08 0.02 0.04 0.02 -0.04 0.01 0.08 0.03 -0.04 -0.03 0.05 0.02 -0.00 -0.07 -0.01 0.20 -0.05 -0.08 -0.39 -0.16 0.12 0.34 -0.11 -0.13 -0.15 -0.01 0.06 -0.02 -0.54 -0.08 -0.05 0.17 -0.05 0.13 0.20 -0.08 0.02 -0.07 0.02 -0.05 -0.09 0.08 -0.14 -0.01 -0.15 -0.04 0.09 -0.08 -0.10 0.10 -0.17 0.03 -0.05 0.02 -0.02 -0.01 0.03 0.04 -0.07 0.06 0.02 -0.02 0.00 -0.00 0.00 -0.02 -0.02 0.02 -0.03 -0.08 0.11 0.01 0.00 0.02 0.03 -0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.07 0.01 -0.03 0.02 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.05 0.00 0.02 -0.18 -0.11 0.04 0.01 0.02 0.01 -0.10 -0.02 0.03 0.01 -0.10 -0.02 -0.00 0.12 0.00 -0.04 0.03 0.02 -0.05 -0.06 -0.09 -0.34 -0.33 -0.20 -0.23 -0.29 -0.22 0.02 -0.08 0.28 0.11 -0.07 0.56 -0.04 0.06 -0.03 0.07 0.01 -0.09 0.02 -0.03 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.01 0.00 0.05 0.01 0.42 -0.24 -0.21 -0.20 -0.13 0.05 0.12 -0.07 -0.06 -0.39 -0.24 0.13 0.02 0.63 0.10 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.02 -0.04 -0.03 0.01 -0.00 0.01 0.01 -0.05 0.02 0.02 0.04 0.02 -0.01 0.02 -0.00 -0.01 0.35 -0.20 -0.17 -0.41 -0.25 0.11 -0.40 0.22 0.21 0.45 0.27 -0.14 0.02 -0.02 -0.01 0.00 -0.00 -0.00 0.03 -0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.02 -0.02 0.03 -0.01 0.04 0.01 -0.01 -0.01 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.02 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.04 -0.06 0.01 0.03 -0.02 -0.01 0.19 0.04 -0.11 0.03 -0.00 -0.01 -0.05 0.04 0.03 0.01 0.01 -0.00 -0.22 0.04 0.09 -0.24 -0.18 0.05 -0.24 0.15 0.11 -0.12 0.00 0.04 0.01 -0.01 -0.00 -0.07 -0.03 0.05 -0.38 -0.17 0.13 0.02 -0.01 -0.00 0.32 0.38 0.34 -0.13 -0.17 -0.12 -0.04 0.06 0.00 -0.16 0.11 -0.01 0.01 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.05 0.01 0.00 0.02 0.02 -0.02 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.09 -0.03 -0.04 -0.02 -0.01 -0.00 -0.02 0.01 -0.00 0.04 0.02 -0.02 0.00 -0.00 -0.00 0.03 -0.04 -0.04 -0.32 0.49 -0.06 -0.00 -0.01 -0.00 -0.09 -0.11 -0.08 0.05 0.06 0.04 0.00 -0.01 0.00 0.06 -0.02 0.10 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.03 0.07 -0.07 0.14 -0.21 0.22 -0.02 0.03 -0.03 -0.02 0.03 -0.08 -0.31 0.42 0.09 -0.01 0.26 0.17 -0.26 0.02 0.09 -0.00 0.02 0.01 -0.00 0.02 -0.00 -0.03 -0.07 0.03 -0.02 0.03 0.01 0.02 0.01 -0.01 -0.00 -0.01 -0.00 0.11 -0.04 -0.05 0.15 0.11 -0.03 -0.08 0.06 0.06 -0.01 -0.02 0.00 -0.00 0.02 0.00 0.02 -0.04 -0.01 0.51 0.17 -0.13 0.01 0.01 -0.02 0.21 0.26 0.20 -0.33 -0.42 -0.30 -0.05 0.01 0.01 -0.18 0.11 0.21 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.05 -0.02 -0.02 -0.01 -0.02 -0.00 -0.06 0.14 0.05 -0.03 -0.01 0.01 -0.03 -0.06 0.00 0.00 -0.00 -0.00 -0.17 0.11 0.09 -0.27 -0.19 0.07 0.44 -0.28 -0.23 0.31 0.15 -0.10 0.01 0.15 0.02 0.11 0.02 -0.03 0.00 -0.33 0.05 -0.05 -0.04 0.00 0.20 0.19 0.07 -0.16 -0.14 -0.09 0.01 0.02 0.03 -0.18 0.12 -0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.02 0.01 -0.03 0.01 -0.01 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.03 0.03 0.01 -0.00 0.04 0.01 -0.04 0.01 0.01 -0.01 0.03 0.01 -0.06 -0.04 0.02 -0.05 -0.04 -0.00 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.06 0.01 0.28 -0.13 -0.14 0.33 0.21 -0.10 -0.24 0.14 0.11 -0.16 -0.11 0.05 0.00 -0.26 -0.04 0.12 0.08 -0.03 -0.34 -0.42 0.14 -0.05 -0.04 -0.01 0.10 0.11 0.08 -0.03 -0.10 0.01 0.04 0.03 0.06 -0.17 0.08 -0.28 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.04 0.02 0.01 -0.01 0.05 0.00 -0.04 0.01 0.01 0.07 -0.05 -0.04 -0.09 -0.06 0.03 0.02 0.10 0.03 0.09 -0.06 -0.05 -0.08 -0.05 0.02 0.00 0.12 0.02 -0.00 -0.00 0.00 0.12 0.07 -0.02 -0.15 0.08 0.09 -0.02 -0.02 0.01 -0.00 -0.17 -0.03 -0.08 0.00 0.04 0.60 -0.29 -0.05 0.02 -0.00 -0.01 -0.07 -0.04 0.06 0.08 0.04 0.05 -0.03 0.00 -0.02 0.30 -0.15 0.06 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.05 0.00 -0.01 0.00 -0.01 0.01 0.02 0.05 -0.05 -0.01 -0.15 0.14 0.08 -0.05 0.31 0.04 -0.29 0.11 -0.00 -0.07 0.03 0.03 0.09 0.06 -0.03 0.02 -0.10 -0.01 -0.08 0.05 0.04 0.07 0.05 -0.02 -0.01 -0.11 -0.02 -0.02 0.00 0.01 -0.13 -0.08 0.04 0.09 -0.05 -0.04 -0.03 -0.01 0.01 -0.00 0.14 0.03 -0.02 0.05 0.03 0.22 -0.40 0.06 -0.01 -0.03 -0.02 0.02 0.02 0.03 0.07 0.12 0.04 0.00 0.03 0.04 0.17 -0.11 -0.24 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.01 0.01 -0.02 -0.01 0.00 0.02 0.07 -0.09 -0.00 -0.22 0.18 0.12 -0.09 0.47 0.03 -0.42 0.16 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.03 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.03 0.02 -0.00 0.03 -0.05 0.01 -0.01 -0.05 -0.03 0.14 0.16 0.17 -0.03 -0.02 -0.04 -0.07 0.06 0.03 0.75 -0.40 -0.16 0.00 0.02 -0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.03 -0.00 0.00 -0.01 -0.04 0.05 -0.00 0.11 -0.09 -0.07 0.05 -0.25 0.00 0.21 -0.09 0.02 -0.02 0.00 0.01 0.02 0.01 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 -0.01 -0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.04 -0.03 0.02 -0.02 0.01 0.02 -0.05 -0.02 0.02 -0.00 -0.01 0.00 -0.07 0.05 0.04 0.49 -0.43 0.01 -0.02 -0.03 -0.03 -0.06 -0.06 -0.01 0.20 0.21 0.15 0.06 -0.01 0.02 -0.33 0.19 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.08 0.05 -0.08 0.07 -0.01 0.01 0.00 -0.07 0.08 -0.01 0.17 -0.08 -0.09 0.09 -0.34 0.06 0.27 -0.13 0.04 -0.02 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 0.06 -0.04 -0.03 0.03 0.01 -0.01 -0.01 -0.01 -0.00 -0.04 -0.03 0.01 0.00 -0.06 -0.01 0.03 0.04 0.00 -0.05 0.04 0.02 -0.09 -0.11 -0.02 0.24 0.22 0.13 0.21 0.30 0.22 0.00 0.00 -0.09 0.10 0.11 0.78 0.00 0.01 0.01 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.04 -0.00 0.01 -0.02 0.05 -0.03 -0.03 0.01 -0.00 0.02 -0.01 -0.01 -0.02 -0.00 0.01 0.01 0.01 0.00 0.02 -0.00 -0.01 -0.03 -0.01 0.01 0.00 0.01 0.00 -0.03 0.02 0.02 0.01 0.02 -0.00 -0.04 0.03 0.02 0.04 0.03 -0.01 0.00 0.02 0.00 -0.02 -0.04 0.04 0.19 0.54 -0.10 -0.08 -0.08 -0.09 0.35 0.25 -0.12 0.09 0.45 -0.02 0.06 0.03 0.12 -0.14 0.05 -0.42 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.06 0.02 0.02 -0.03 0.02 -0.07 0.01 0.02 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.05 -0.00 -0.01 -0.01 0.00 0.06 0.02 -0.04 -0.02 0.05 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.01 0.01 -0.01 -0.02 -0.02 0.01 -0.05 0.48 -0.19 -0.15 0.19 0.13 0.64 -0.40 -0.08 0.28 0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.04 0.03 0.02 -0.02 -0.00 0.01 0.04 -0.02 -0.03 0.02 0.02 -0.00 -0.00 0.05 0.01 0.01 -0.00 -0.00 0.01 0.18 -0.04 -0.03 0.01 -0.10 -0.34 0.05 0.58 0.38 -0.40 0.40 0.02 0.02 0.02 -0.04 0.04 -0.10 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.06 -0.02 -0.00 0.05 0.02 -0.04 -0.03 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.05 0.03 -0.03 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.00 0.01 -0.02 -0.05 0.01 0.40 0.54 0.19 0.12 -0.27 0.19 -0.01 0.38 -0.48 0.14 0.02 -0.05 -0.10 0.05 0.05 -0.01 -0.16 -0.03 0.11 0.05 -0.03 -0.14 0.01 0.06 0.00 -0.13 -0.02 -0.24 0.26 0.14 0.13 0.21 -0.02 -0.15 0.22 0.10 0.27 0.29 -0.07 0.02 0.61 0.09 0.02 0.06 -0.00 -0.10 -0.16 0.06 -0.00 -0.02 0.01 0.03 -0.01 -0.03 0.01 0.07 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.11 0.12 0.07 -0.06 -0.11 0.01 0.14 0.01 -0.06 -0.06 0.09 0.04 -0.11 -0.10 0.03 0.10 -0.02 -0.05 0.40 -0.17 -0.19 0.40 0.17 -0.13 0.40 -0.15 -0.19 0.39 0.20 -0.13 0.13 0.03 -0.05 -0.05 -0.01 0.02 0.00 0.00 0.01 0.01 0.01 -0.00 -0.05 -0.02 0.02 0.03 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.20 -0.05 0.11 0.19 -0.01 0.00 -0.32 -0.05 -0.08 0.20 0.07 -0.10 -0.23 0.01 0.02 0.38 0.05 -0.20 -0.09 0.07 -0.26 -0.03 0.10 0.31 -0.00 -0.13 0.26 -0.03 -0.11 0.01 -0.44 -0.08 0.01 0.04 0.00 -0.07 -0.07 0.03 0.00 -0.01 -0.00 -0.02 -0.02 0.02 0.03 0.02 0.02 -0.00 0.00 -0.00 0.01 0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.27 0.07 0.12 0.29 0.09 -0.11 -0.21 0.02 0.09 0.28 -0.09 -0.13 -0.26 -0.08 0.09 0.13 -0.00 -0.05 0.21 -0.22 -0.12 -0.28 -0.28 0.07 -0.29 0.23 0.15 0.19 0.22 -0.05 0.15 0.00 -0.06 0.03 -0.00 -0.02 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.02 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 0.02 0.09 -0.12 0.01 0.01 -0.00 0.00 -0.04 -0.05 -0.02 0.00 0.02 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 -0.04 -0.34 0.38 0.59 0.20 -0.22 -0.39 0.05 -0.06 -0.03 -0.15 0.17 0.11 0.03 -0.11 -0.09 0.14 -0.06 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.03 0.01 0.03 -0.15 0.42 0.60 0.19 -0.21 -0.21 -0.42 -0.36 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.07 0.17 0.14 0.88 -0.01 -0.01 0.02 -0.15 0.18 -0.07 0.23 -0.04 -0.22 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.03 -0.07 -0.07 -0.38 -0.01 -0.03 0.06 -0.34 0.43 -0.18 0.50 -0.09 -0.48 0.00 0.01 -0.00 -0.06 -0.11 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.01 0.13 -0.02 -0.13 -0.04 -0.07 0.01 0.45 0.86 -0.16 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.07 -0.05 -0.01 -0.45 0.58 -0.26 -0.43 0.06 0.42 -0.00 -0.01 0.00 0.06 0.12 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.06 -0.01 -0.02 0.03 -0.10 0.62 0.18 -0.23 0.23 0.50 0.44 0.02 0.04 -0.00 0.02 -0.05 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.03 -0.00 0.01 -0.27 -0.50 0.03 -0.29 0.57 0.22 -0.02 -0.05 0.00 -0.11 0.22 0.08 0.33 0.01 -0.14 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.09 0.06 -0.31 0.83 -0.23 -0.07 0.07 0.13 0.27 0.22 0.00 -0.00 -0.00 -0.02 0.04 0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 0.03 -0.05 -0.02 -0.04 0.00 0.02 0.01 0.02 0.00 0.22 -0.43 -0.17 -0.07 -0.13 0.01 -0.29 0.57 0.22 0.46 0.02 -0.19 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 0.02 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 0.02 -0.04 -0.01 0.03 0.00 -0.01 0.29 0.53 -0.03 -0.20 0.39 0.15 -0.07 -0.13 0.01 -0.23 0.45 0.17 -0.30 -0.02 0.12 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.03 0.01 -0.06 -0.00 0.02 0.26 0.48 -0.03 -0.10 0.18 0.07 0.10 0.19 -0.01 0.14 -0.27 -0.10 0.65 0.02 -0.27 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.03 -0.05 0.00 0.01 -0.02 -0.01 0.45 0.83 -0.04 -0.12 0.23 0.09 -0.10 -0.01 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 6 6 6 6 1 1 1 1 1 6 1 6 1 1 6 1 9 9 8 6 8 6 1 1 1 298.150 1.00000 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 6 6 6 6 6 6 1 1 1 1 1 6 1 6 1 1 6 1 9 9 8 6 8 6 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 18.99840 18.99840 15.99491 12.00000 15.99491 12.00000 1.00783 1.00783 1.00783 214.08054 2020.44113 3612.73700 4681.83610 0.99937 -0.03293 -0.01322 0.03253 0.99905 -0.02909 0.01416 0.02864 0.99949 asymmetric 1 0.04287 0.02397 0.01850 0.89324 0.49955 0.38548 562048.2 55.02 85.25 97.53 124.62 138.44 146.34 157.49 229.83 281.23 300.32 417.03 454.22 589.55 596.48 627.62 639.84 706.90 745.47 843.11 883.55 904.12 980.21 1022.67 1053.24 1089.32 1204.01 1239.88 1241.26 1301.35 1333.35 1367.29 1420.90 1433.23 1455.21 1460.91 1487.91 1515.31 1519.06 1545.90 1586.45 1625.30 1673.37 1689.07 1736.74 1765.72 1813.27 1847.47 1929.69 1963.85 1985.42 1993.49 2009.19 2026.56 2044.55 2068.96 2082.17 2088.42 2092.25 2138.50 2213.73 2379.36 2411.31 2622.03 4432.49 4440.90 4460.32 4520.49 4530.44 4550.42 4608.17 4609.79 4618.13 4630.62 4646.35 4667.74 0.214073 0.228214 0.229158 0.171740 -775.554656 -775.540515 -775.539571 -775.596990 143.206 51.890 120.848 0.000 0.000 0.000 0.889 2.981 41.987 0.889 2.981 31.902 141.429 45.928 46.958 1 0.594 1.982 5.348 2 0.597 1.974 4.482 3 0.598 1.970 4.217 4 0.601 1.959 3.735 5 0.603 1.952 3.530 6 0.604 1.948 3.421 7 0.606 1.942 3.278 8 0.622 1.892 2.553 9 0.636 1.846 2.175 10 0.642 1.827 2.055 11 0.686 1.693 1.475 12 0.703 1.644 1.332 13 0.774 1.449 0.927 14 0.778 1.439 0.911 15 0.797 1.391 0.839 16 0.804 1.373 0.812 17 0.847 1.269 0.680 18 0.873 1.210 0.614 19 0.943 1.062 0.474 20 0.974 1.002 0.426 0.101246e-78 -78.994622 -181.891838 0.296461e+20 19.471967 44.835861 0.392974e-93 -93.405636 -215.074426 1 0.541151e+01 0.733318 1.688527 2 0.348547e+01 0.542261 1.248603 3 0.304342e+01 0.483362 1.112982 4 0.237513e+01 0.375687 0.865051 5 0.213449e+01 0.329294 0.758227 6 0.201708e+01 0.304723 0.701651 7 0.187131e+01 0.272146 0.626639 8 0.126571e+01 0.102336 0.235637 9 0.102186e+01 0.009392 0.021626 10 0.952001e+00 -0.021363 -0.049189 11 0.659823e+00 -0.180572 -0.415783 12 0.596976e+00 -0.224043 -0.515879 13 0.431851e+00 -0.364666 -0.839675 14 0.425290e+00 -0.371315 -0.854984 15 0.397486e+00 -0.400678 -0.922595 16 0.387267e+00 -0.411990 -0.948642 17 0.337080e+00 -0.472268 -1.087436 18 0.312066e+00 -0.505753 -1.164539 19 0.258480e+00 -0.587573 -1.352938 20 0.239619e+00 -0.620479 -1.428706 0.115067e+06 5.060953 11.653274 1 0.593456e+01 0.773388 1.780792 2 0.402115e+01 0.604350 1.391568 3 0.358422e+01 0.554395 1.276541 4 0.292719e+01 0.466450 1.074041 5 0.269227e+01 0.430118 0.990384 6 0.257813e+01 0.411304 0.947063 7 0.243696e+01 0.386848 0.890750 8 0.186089e+01 0.269722 0.621057 9 0.163763e+01 0.214216 0.493250 10 0.157532e+01 0.197368 0.454456 11 0.132787e+01 0.123155 0.283575 12 0.127870e+01 0.106770 0.245847 13 0.116068e+01 0.064712 0.149004 14 0.115641e+01 0.063111 0.145319 15 0.113875e+01 0.056427 0.129927 16 0.113244e+01 0.054014 0.124371 17 0.110301e+01 0.042580 0.098044 18 0.108939e+01 0.037185 0.085622 19 0.106286e+01 0.026476 0.060964 20 0.105445e+01 0.023027 0.053021 0.100000e+01 0.000000 0.000000 0.123117e+09 8.090320 18.628649 0.209264e+07 6.320695 14.553938 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4603 -0.7540 5.2748 5.3483 -80.7614 -70.4528 -91.0205 0.3565 -7.0149 -3.8488 -0.0165 10.2921 -10.2756 0.3565 -7.0149 -3.8488 -18.2880 -10.2304 7.9804 -26.4946 1.9910 -13.5752 -18.1388 -9.6797 5.0427 11.9251 -2173.7186 -1046.7452 -411.3385 21.0586 -80.5285 29.3196 -0.3746 3.8943 8.9504 -487.6473 -473.7002 -271.6818 -1.5526 -4.5094 8.5053 (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)|(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)|(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)|(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)|(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) 0 1-A -775.7687292 1.535E-9 6.102E-6 0.2140729 0.2282139 4.6089309,-1.647562,-2.9613689,1.4089381,-6.0294518,6.2621178 C01 [X(C11H12F2O2)] 0.7856449 -1.8846658 0.5082807 -0.0408456 0.0564184 -0.0963037 0.0577253 -0.0652947 0.0855057 -0.0980961 0.0692811 -0.0174227 0.0051631 0.1086904 -0.0402319 0.0348458 -0.1778557 -0.0531082 -0.0865284 -0.0327573 -0.1682795 -0.0858686 0.1544422 0.1461493 0.0606991 0.1282806 0.0933125 0.1102049 0.0473667 0.039005 -0.1351574 -0.0513692 -0.1243572 -0.0082479 -0.1600829 -0.0246167 -0.1149173 0.0205522 -0.0375928 -0.0150279 0.1067038 -0.0741391 0.103949 -0.0324488 0.0481471 -0.0726459 0.0686528 -0.0593246 -0.1126392 0.0784786 -0.0321985 0.0532871 -0.0700814 0.0721357 -0.03327 0.0718024 -0.0963053 0.0715143 0.000599 0.1282949 0.0007386 0.1284302 -0.0742198 0.1211789 -0.0760933 -0.0171806 -0.0004335 -0.1157632 0.0665744 -0.1161408 0.0717527 0.0157913 0.0492987 -0.0088423 0.1496602 0.1030257 0.012346 0.0997495 0.0108462 0.1327077 -0.0617496 0.1275709 -0.0639587 0.0121834 -0.0149646 -0.1294416 0.0684175 -0.128126 0.0747168 -0.0051522 0.0724579 0.0044321 0.1230728 0.1251058 -0.077252 -0.0086511 -0.0794923 0.0045923 -0.1325593 -0.0102944 -0.1312594 0.0665944 1.2456098 0.0459183 0.1250606 0.0603006 0.3845793 0.1918691 0.0941282 0.2928418 0.676034 0.002488 -0.0667965 -0.0252913 0.0092338 -0.0855577 -0.0011336 -0.0573312 0.0001487 -0.0566813 -0.1679557 -0.0117697 -0.0666965 -0.0025665 -0.0946201 0.0184341 -0.0382347 0.0830629 -0.2087376 -0.0599348 0.005176 -0.0169328 -0.0335634 0.1684813 0.0302018 0.0047669 0.0068049 0.0696249 0.1384096 -0.0760726 -0.0012802 -0.0276915 -0.0413413 -0.0604712 -0.0037883 -0.0600367 -0.0029615 1.5089676 0.2530899 0.3855119 0.2258281 1.5839942 -0.0840084 0.2989129 -0.02077 1.1733368 -0.0106613 0.0210398 0.0208285 0.0013719 0.0252728 0.0266289 0.0894399 -0.0638479 -0.1136578 -1.1314575 -0.1442002 -0.3470621 -0.0364273 -0.3972856 -0.0097519 -0.2786849 -0.0302647 -0.5746933 -0.4072305 -0.1059366 -0.0305151 -0.1968484 -1.2151207 -0.0003546 -0.0262311 -0.0086437 -0.4800171 -1.8288637 0.3586691 -0.3526337 0.559632 -1.0564015 0.1730823 -0.3909735 0.1057496 -0.6350894 2.0457014 0.1160284 0.3032716 -0.5206349 1.9709477 -0.5178133 0.4261884 -0.4396746 0.5832477 -0.9513134 -0.3745822 -0.082149 0.0730764 -1.353141 0.2709044 -0.1510716 0.159936 -0.5796412 -0.4190056 -0.1815105 -0.0278652 -0.1971891 -0.0963257 -0.013755 -0.0333846 -0.0121159 -0.0068959 -0.0020583 0.0252788 -0.024502 0.092873 -0.0071914 0.0406099 -0.0269948 0.0355616 0.1177338 0.0719836 0.0093486 0.0235426 0.0049389 0.059508 -0.0885338 -0.0211894 -0.0972169 0.0559091 0.0654486 -0.0175329 -0.0165913 -0.0024176 0.1194849 0.060605 0.0494883 0.0792886 -0.0119214 187.0274871|23.1711481|183.108254|-11.5979705|23.844371|174.4835624 -0.000000135 -0.000006261 0.000002089 -0.000000105 -0.000006085 0.000000811 -0.000000516 0.000002083 0.000001529 -0.000004025 0.000002096 0.000001646 -0.000003578 -0.000001011 0.000001706 -0.000004761 -0.000002820 0.000007041 -0.000001939 -0.000010498 0.000005721 0.000001517 -0.000008167 0.000000108 -0.000000395 0.000007401 -0.000001102 -0.000004624 0.000005087 0.000005050 -0.000004738 -0.000003548 0.000007007 0.000007849 -0.000001923 -0.000009429 0.000006167 -0.000001193 -0.000005337 -0.000002574 0.000007091 -0.000003936 0.000004414 0.000007336 -0.000003293 0.000004445 0.000006643 -0.000007074 0.000017357 0.000028662 0.000003745 -0.000000069 0.000010215 -0.000005173 -0.000012567 0.000005026 -0.000004869 -0.000007238 -0.000007671 0.000000100 -0.000001581 -0.000002616 0.000000529 0.000000954 0.000001934 0.000000741 -0.000002072 -0.000004776 0.000003319 0.000003588 -0.000007185 -0.000002386 -0.000000901 -0.000005928 0.000002855 0.000002524 -0.000004040 -0.000002015 0.000003003 -0.000009853 0.000000617 202.11330640000006 AuxInfo=1/0/N:24,6,1,5,2,4,14,22,3,12,17,19,20,23,21/E:(3,4)(5,6)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.1/rA:27C3C3C3C3C3C3HHHHHCHCHHCHFFOC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;s17;s17;s17;s12;s21;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;