Gaussian 16 GINC-NODE036 QSB14101 Ph radical + CH4 scan for TS - 7 as ts ES64L-G16RevC.01 8-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 16 16 (5D, 7F) 6-311++G(d,p) UM062X 6-311++G(d,p) FTS #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p)scrf(CPCM,solvent=benzene) opt=(ts,calcfc,noeigentest) freq=noraman temperature=403.15 84.0749 0 2 AuxInfo=1/0/N:13,1,2,6,3,5,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:16nC3C3C3C3C3C3HHHHHH2CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s13;s13;s13;/rC:.6152,-1.3107,-.047;2.0063,-1.3383,-.1113;2.7313,-.1476,-.0873;2.0345,1.0455,.0049;.6544,1.1019,.0702;-.0611,-.0966,.0455;.0561,-2.2387,-.0676;2.5272,-2.2883,-.1844;3.8147,-.1593,-.1377;.1364,2.0522,.1413;-1.1439,-.0793,.0959;2.7472,2.23,.0285;3.4015,3.3399,.0545;3.8686,3.4271,-.9296;2.645,4.1096,.2431;4.1219,3.2349,.8707; g16 Output=Ph_rad_CH4_d_sCH_2_7ts_r.log nprocshared=10 mem=40GB chk=Ph_rad_CH4_d_sCH_2_7ts_r #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf 1/5=1,10=4,11=1,18=20,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1111,11=2,24=110,25=1,30=1,70=2101,71=2,72=12,74=-55,140=1/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=12,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 7/30=1/1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Ph radical + CH4 scan for TS - 7 as ts 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 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 (Enter /opt/software/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 12 13 13 13 2 6 7 3 8 4 9 5 12 6 10 11 13 14 15 16 1.3929 1.3928 1.0836 1.3943 1.0859 1.3847 1.0846 1.3828 1.3826 1.3961 1.0846 1.0841 1.2886 1.0929 1.0956 1.0936 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 14 15 16 15 16 16 120.3523 119.8317 119.816 120.1067 119.9699 119.9229 118.3773 120.6217 121.0009 122.721 118.6812 118.5975 118.4015 121.0347 120.5637 120.0406 120.1302 119.829 105.521 104.9496 105.4795 113.2026 113.464 113.1924 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 A25 A26 4 4 12 12 13 13 10 10 -1 -2 179.48 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8218 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 14 15 16 14 15 16 1 11 1 11 -0.1892 -179.9293 179.8951 0.155 0.1918 -179.9661 -179.8925 -0.0504 0.1785 -179.9581 179.9187 -0.2179 -0.1789 -179.971 179.9582 0.1661 0.1815 -179.9549 179.9738 -0.1626 66.4128 -173.8091 -54.0989 -113.4654 6.3127 126.0229 -0.1838 179.9736 179.952 0.1094 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 0.10000e-02 0.10000e-05 F 16 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. NBasis= 217 RedAO= T EigKep= 7.20D-06 NBF= 217 NBsUse= 216 1.00D-06 EigRej= 9.22D-07 NBFU= 216 Berny optimization. saddle point Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04302 0.00004 0.00521 0.01432 0.01665 0.01673 0.01806 0.02032 0.02356 0.02484 0.02655 0.02895 0.02913 0.04685 0.05020 0.05512 0.08819 0.08858 0.10141 0.10637 0.10888 0.11354 0.12129 0.12307 0.15904 0.17687 0.18487 0.19176 0.26677 0.34122 0.34439 0.35060 0.35773 0.35925 0.36058 0.36307 0.36516 0.41461 0.42079 0.47463 0.48168 0.51891 1.285811735e-13 0.00000000e+00 Linear search 1 2 3 0.00175330 0.00000335 0.00000000 0.00000328 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.63267 2.63260 2.04769 2.63819 2.04897 2.61392 2.05001 2.61376 2.61277 2.63830 2.05005 2.04896 2.43506 2.05447 2.05485 2.05427 2.10080 2.09123 2.09115 2.09521 2.09502 2.09295 2.06614 2.10423 2.11282 2.14287 2.07070 2.06961 2.06620 2.11274 2.10425 2.09515 2.09506 2.09297 1.84058 1.83565 1.84355 1.97420 1.97756 1.97540 3.13386 3.14751 -0.00003 -3.14150 3.14131 -0.00017 0.00007 3.14139 -3.14126 0.00005 0.00020 -3.14151 -3.14151 -0.00003 -0.00043 -3.14145 3.14127 0.00026 0.00048 -3.14119 3.14149 -0.00018 0.85252 2.94170 -1.24817 -2.28595 -0.19677 1.89655 -0.00029 3.14158 3.14138 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00010 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 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00462 0.00467 0.00464 0.00458 0.00462 0.00460 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00010 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 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00462 0.00467 0.00464 0.00458 0.00462 0.00460 0.00001 0.00000 0.00001 0.00000 2.63267 2.63260 2.04769 2.63819 2.04897 2.61392 2.05001 2.61376 2.61278 2.63830 2.05005 2.04896 2.43506 2.05446 2.05485 2.05427 2.10080 2.09123 2.09115 2.09521 2.09502 2.09295 2.06614 2.10423 2.11282 2.14287 2.07068 2.06963 2.06619 2.11274 2.10425 2.09515 2.09506 2.09297 1.84060 1.83566 1.84352 1.97421 1.97756 1.97538 3.13388 3.14741 -0.00003 -3.14150 3.14131 -0.00017 0.00007 3.14139 -3.14126 0.00006 0.00019 -3.14151 -3.14152 -0.00003 -0.00042 -3.14143 3.14128 0.00026 0.00047 -3.14120 3.14148 -0.00019 0.85714 2.94637 -1.24353 -2.28137 -0.19214 1.90115 -0.00028 3.14159 3.14139 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.008091 0.001753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.311607e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 12 13 13 13 2 6 7 3 8 4 9 5 12 6 10 11 13 14 15 16 1.3931 1.3931 1.0836 1.3961 1.0843 1.3832 1.0848 1.3831 1.3826 1.3961 1.0848 1.0843 1.2886 1.0872 1.0874 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 14 15 16 15 16 16 120.3671 119.8188 119.8141 120.0467 120.0359 119.9174 118.3809 120.5633 121.0558 122.7775 118.6423 118.5801 118.3843 121.0508 120.5649 120.0435 120.038 119.9185 105.4575 105.1753 105.6277 113.1131 113.3058 113.1819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 4 12 13 10 -1 179.5569 -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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 14 15 16 14 15 16 1 11 1 -0.0015 -179.9948 179.9836 -0.0096 0.0042 179.9882 -179.9809 0.003 0.0112 -179.9951 -179.9955 -0.0018 -0.0246 -179.9916 179.9817 0.0147 0.0273 -179.9771 179.9943 -0.0101 48.8458 168.547 -71.5146 -130.9752 -11.274 108.6644 -0.0165 179.9995 179.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:13,1,2,6,3,5,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:16nC3C3C3C3C3C3HHHHHH2CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s13;s13;s13;/rC:.6152,-1.3107,-.047;2.0063,-1.3383,-.1113;2.7313,-.1476,-.0873;2.0346,1.0455,.0049;.6544,1.1019,.0702;-.0611,-.0966,.0455;.0561,-2.2387,-.0676;2.5272,-2.2883,-.1844;3.8147,-.1593,-.1377;.1364,2.0521,.1413;-1.1439,-.0793,.0959;2.7472,2.23,.0285;3.4015,3.3399,.0545;3.8686,3.4271,-.9297;2.645,4.1096,.2431;4.1219,3.2349,.8706; 0.000000 1.392853 0.000000 2.415056 1.394317 0.000000 2.751133 2.386779 1.384690 0.000000 2.415782 2.795582 2.428920 1.382827 0.000000 1.392836 2.416747 2.796086 2.387014 1.396097 0.000000 1.083591 2.148442 3.395580 3.834724 3.396558 2.148261 0.000000 2.151806 1.085881 2.152623 3.375278 3.881453 3.399373 2.474336 0.000000 3.401594 2.158971 1.084620 2.154261 3.409026 3.880684 4.296031 2.488475 0.000000 3.401960 3.880136 3.409498 2.152892 1.084572 2.159926 4.296648 4.966012 4.300973 0.000000 2.152016 3.398794 3.880181 3.372846 2.151751 1.084098 2.475798 4.293610 4.964782 2.486850 0.000000 4.133731 3.647115 2.380461 1.382599 2.377828 3.646937 5.217322 4.528670 2.622230 2.619281 4.525307 0.000000 5.422310 4.884602 3.554064 2.671193 3.543326 4.878450 6.505898 5.700659 3.528704 3.510954 5.688019 1.288623 0.000000 5.814707 5.181446 3.844651 3.147932 4.091140 5.367550 6.883294 5.917835 3.673234 4.119100 6.202630 1.899657 1.092900 0.000000 5.795175 5.496679 4.270865 3.133435 3.610898 5.005452 6.862933 6.413259 4.442624 3.246037 5.650218 1.894569 1.095633 1.827120 0.000000 5.813867 5.133612 3.780523 3.146431 4.148914 5.410839 6.882636 5.844799 3.554088 4.220774 6.269993 1.899667 1.093597 1.828160 1.827594 0.000000 5.4683324 1.6761275 1.2939626 -10.54630 -10.53468 -0.96825 -0.85042 -0.84833 -0.78841 -0.69319 -0.68218 -0.60231 -0.53244 -0.52175 -0.49661 -0.49641 -0.47333 -0.47152 -0.44700 -0.42480 -0.41214 -0.31659 -0.31399 -0.25360 -0.00253 0.01039 0.01258 0.01281 0.01492 0.03099 0.03125 0.03451 0.04781 0.05762 0.06416 0.07177 0.08770 0.09137 0.10539 0.10744 0.12339 0.12513 0.12559 0.13359 0.13639 0.13914 0.14730 0.14881 0.15760 0.15801 0.16256 0.16388 0.17290 0.18133 0.18865 0.19755 0.20366 0.21321 0.22127 0.22933 0.23050 0.23294 0.23764 0.25194 0.26203 0.27624 0.30411 0.30738 0.31934 0.32474 0.33799 0.35338 0.38833 0.38888 0.39331 0.40792 0.45497 0.49658 0.51036 0.53013 0.55662 0.56174 0.58104 0.58746 0.59741 0.59965 0.60526 0.60986 0.61643 0.62353 0.65648 0.65927 0.69601 0.69743 0.71880 0.72694 0.75027 0.76282 0.77106 0.77840 0.78453 0.79796 0.84100 0.86139 0.88137 0.89961 0.91266 0.92049 0.94478 0.94685 0.97695 0.97905 1.04705 1.05100 1.06112 1.08239 1.09364 1.12941 1.15306 1.19222 1.19563 1.22705 1.32696 1.37028 1.47548 1.50596 1.52408 1.54402 1.55584 1.56532 1.57621 1.59118 1.60923 1.61267 1.61548 1.66715 1.67072 1.69517 1.69945 1.74268 1.76334 1.77398 1.80625 1.86462 1.91133 1.91315 1.92696 1.94287 1.95732 1.97155 1.97297 1.99856 2.00576 2.06130 2.06255 2.06467 2.07662 2.10925 2.23834 2.25672 2.35534 2.37089 2.41803 2.43199 2.45596 2.48389 2.49736 2.52583 2.53756 2.55553 2.58693 2.61509 2.63777 2.65034 2.67995 2.71902 2.72046 2.73493 2.74398 2.76784 2.76962 2.80750 2.85350 2.85457 2.89146 2.92605 2.95247 2.95470 2.98640 3.08024 3.14045 3.19906 3.34404 3.40991 3.42372 3.53918 3.55371 3.68641 3.74981 3.80781 3.81305 4.03683 4.07651 4.13179 4.18768 4.27851 4.85965 23.66702 24.02463 24.02916 24.05941 24.16910 24.17305 24.27345 -10.55007 -10.54993 -10.54942 -10.54915 -10.54845 -10.54648 -10.52948 -0.96319 -0.84797 -0.83886 -0.76845 -0.68972 -0.67258 -0.59402 -0.52406 -0.51569 -0.49380 -0.47347 -0.46455 -0.46272 -0.44252 -0.40827 -0.40684 -0.31438 -0.30748 -0.04856 -0.00039 0.01252 0.01349 0.01433 0.02248 0.03338 0.03541 0.03928 0.05088 0.06145 0.06795 0.07322 0.08838 0.09510 0.10696 0.10806 0.12235 0.12369 0.12590 0.13406 0.13608 0.13924 0.14437 0.15020 0.15819 0.15912 0.16327 0.16463 0.17423 0.18105 0.18909 0.19864 0.20594 0.21505 0.22650 0.23208 0.23392 0.23541 0.24122 0.25431 0.26419 0.27899 0.30667 0.31156 0.32132 0.32655 0.34000 0.36301 0.38929 0.39275 0.39697 0.42886 0.45528 0.49565 0.51192 0.53323 0.55800 0.56241 0.58395 0.58801 0.59807 0.60269 0.60544 0.61252 0.61790 0.63865 0.65650 0.66553 0.70374 0.70546 0.72934 0.73432 0.75305 0.76533 0.77173 0.78315 0.78831 0.80038 0.84557 0.86196 0.88561 0.90059 0.91757 0.92022 0.94649 0.95237 0.98318 0.98803 1.04735 1.06008 1.06516 1.09134 1.10802 1.12976 1.15583 1.19636 1.20788 1.23522 1.32871 1.38258 1.47824 1.50917 1.53631 1.54580 1.55748 1.56980 1.58224 1.59610 1.60988 1.61277 1.61847 1.67257 1.67646 1.69620 1.70360 1.74845 1.76912 1.77455 1.80660 1.86521 1.91428 1.91958 1.92984 1.95131 1.95805 1.97515 1.97798 1.99911 2.00928 2.06502 2.06899 2.07765 2.08170 2.10968 2.24817 2.26503 2.36034 2.37479 2.43384 2.43595 2.46381 2.48559 2.49872 2.53460 2.55468 2.56638 2.59412 2.62473 2.63841 2.65469 2.68451 2.71575 2.72198 2.73554 2.74469 2.75068 2.76825 2.77987 2.85336 2.85849 2.89354 2.93678 2.95356 2.95841 2.98740 3.07695 3.14381 3.20225 3.37616 3.41537 3.43335 3.54162 3.55444 3.69320 3.75861 3.82070 3.82577 4.03771 4.07754 4.13531 4.19297 4.28678 4.86358 23.66872 24.02835 24.03640 24.05957 24.16905 24.17570 24.27519 -0.0826 -0.1358 -0.0058 0.1590 -39.1098 -39.4781 -48.0287 -0.7155 -0.4587 0.4541 3.0957 2.7275 -5.8232 -0.7155 -0.4587 0.4541 -204.6399 -71.0303 0.8781 -72.2924 -25.2558 -0.7498 -78.9865 -20.7344 0.0651 0.3931 -1164.7039 -846.1632 -66.5723 -266.6975 1.8680 -283.9030 -7.8160 4.4794 -13.2440 -351.7097 -225.3126 -158.6003 -2.5325 -1.4048 -79.0824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:13,1,2,6,3,5,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:16nC3C3C3C3C3C3HHHHHH2CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s13;s13;s13;/rC:.6151,-1.3109,-.048;2.0037,-1.3357,-.1573;2.7285,-.1428,-.1301;2.034,1.0455,.007;.6563,1.0992,.1171;-.059,-.0994,.0888;.0562,-2.239,-.0698;2.5229,-2.2816,-.2636;3.81,-.1524,-.2145;.1399,2.0474,.2231;-1.1399,-.0863,.1732;2.7464,2.2301,.0344;3.4013,3.3397,.0547;4.0769,3.2929,-.7958;2.6472,4.1172,-.0415;3.9158,3.3586,1.0121; 0.000000 1.393148 0.000000 2.416102 1.396070 0.000000 2.751141 2.387078 1.383228 0.000000 2.416081 2.796390 2.428565 1.383141 0.000000 1.393113 2.417423 2.796448 2.387093 1.396126 0.000000 1.083591 2.148570 3.396845 3.834733 3.396812 2.148490 0.000000 2.151437 1.084269 2.152809 3.373754 3.880655 3.398930 2.474695 0.000000 3.402511 2.160102 1.084818 2.153679 3.409179 3.881248 4.297149 2.488477 0.000000 3.402527 3.881214 3.409181 2.153570 1.084842 2.160189 4.297150 4.965482 4.301162 0.000000 2.151425 3.398945 3.880707 3.373749 2.152867 1.084264 2.474617 4.292647 4.965511 2.488586 0.000000 4.133762 3.647419 2.378743 1.382621 2.377902 3.646938 5.217353 4.527138 2.621044 2.619651 4.526415 0.000000 5.422294 4.884423 3.551727 2.671170 3.543856 4.878792 6.505883 5.698439 3.526232 3.512126 5.689828 1.288577 0.000000 5.808505 5.111801 3.750482 3.141516 4.164960 5.421897 6.877158 5.811558 3.504243 4.253197 6.290775 1.894501 1.087177 0.000000 5.795951 5.491936 4.261693 3.132640 3.618979 5.012010 6.863982 6.403861 4.428471 3.261962 5.661921 1.891137 1.087379 1.814516 0.000000 5.815692 5.201916 3.869647 3.146722 4.065737 5.348774 6.884726 5.948093 3.720630 4.074152 6.175025 1.896536 1.087071 1.816271 1.815147 0.000000 5.4706412 1.6762192 1.2940041 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= 224 224 224 224 224 MxSgAt= 16 MxSgA2= 16. 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. NBasis= 217 RedAO= T EigKep= 7.30D-06 NBF= 217 NBsUse= 216 1.00D-06 EigRej= 9.21D-07 NBFU= 216 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= 224 224 224 224 224 MxSgAt= 16 MxSgA2= 16. 1 0.7615 Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) Direct CPHF calculation. 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. 4944 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=570032786. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5368709120 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 1.90D-14 1.96D-09 XBig12= 1.92D-01 1.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.90D-14 1.96D-09 XBig12= 2.92D-02 5.22D-02. 45 vectors produced by pass 2 Test12= 1.90D-14 1.96D-09 XBig12= 5.69D-04 4.31D-03. 45 vectors produced by pass 3 Test12= 1.90D-14 1.96D-09 XBig12= 5.07D-06 7.12D-04. 45 vectors produced by pass 4 Test12= 1.90D-14 1.96D-09 XBig12= 8.68D-08 1.15D-04. 45 vectors produced by pass 5 Test12= 1.90D-14 1.96D-09 XBig12= 1.12D-09 6.10D-06. 45 vectors produced by pass 6 Test12= 1.90D-14 1.96D-09 XBig12= 5.99D-12 4.21D-07. 20 vectors produced by pass 7 Test12= 1.90D-14 1.96D-09 XBig12= 3.68D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 335 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 121.536 7.058 128.480 -2.240 2.673 66.585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 -0.00473 0.02677 0.00178 0.36556 0.00158 0.02687 0.00066 0.00178 0.00588 0.00595 0.00176 -0.03484 0.22375 -0.00589 -0.00610 -0.00593 -5.31764 30.09265 2.00329 410.96454 1.78078 30.20441 2.96449 7.93819 26.26254 26.57422 7.84494 -155.71277 251.54266 -26.33941 -27.26936 -26.49535 -1.89747 10.73780 0.71482 146.64237 0.63543 10.77768 1.05780 2.83254 9.37113 9.48234 2.79927 -55.56219 89.75668 -9.39856 -9.73039 -9.45420 -1.77377 10.03783 0.66823 137.08301 0.59401 10.07511 0.98885 2.64790 8.76024 8.86421 2.61679 -51.94019 83.90560 -8.78588 -9.09608 -8.83790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.014534 -0.013533 -0.001195 -0.102498 0.073102 -0.005318 0.000806 -0.002393 0.002906 0.013999 0.006058 -0.025759 -0.073006 -0.015589 0.009826 0.004748 0.019172 0.020159 0.065643 0.377179 -0.008287 0.012007 0.001015 0.005929 0.005747 -0.005323 -0.002476 0.142106 0.371046 -0.011914 0.026696 -0.011338 -0.033706 -0.006627 -0.064448 -0.274681 -0.064815 -0.006689 -0.001821 -0.003536 -0.008654 -0.008676 -0.003583 -0.116347 -0.298040 0.027503 -0.036522 0.006589 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.004509 0.021896 -0.026274 0.454091 0.012920 0.026436 0.000200 -0.002290 -0.010651 -0.004769 0.002154 0.156061 0.387809 0.017847 -0.023832 0.009724 -0.001980 0.001410 -0.004341 0.014238 -0.005592 0.001254 -0.000110 -0.000173 -0.001083 -0.001279 -0.000337 0.003389 0.009900 -0.030721 -0.009382 0.040281 0.002470 0.000307 0.007853 0.010836 0.002192 -0.000307 0.000135 0.000587 0.001208 0.000376 -0.000044 0.005349 0.017205 -0.004435 0.010389 -0.005817 0.0455 -0.0503 0.9977 0.8555 -0.5138 -0.0649 0.5159 0.8565 0.0197 -0.0339 0.012 0.0219 -4.552 1.607 2.945 -1.624 0.573 1.051 -1.518 0.536 0.982 1 C 13 0.8958 -0.4399 -0.0635 0.0464 -0.0495 0.9977 0.442 0.8967 0.0239 -0.0244 -0.0066 0.031 -3.272 -0.882 4.155 -1.168 -0.315 1.483 -1.091 -0.294 1.386 2 C 13 0.047 -0.0505 0.9976 0.9437 0.3296 -0.0278 -0.3274 0.9428 0.0631 -0.065 -0.0102 0.0753 -8.729 -1.375 10.104 -3.115 -0.491 3.605 -2.912 -0.459 3.37 3 C 13 0.8552 -0.5142 -0.0648 0.0462 -0.0488 0.9977 0.5162 0.8563 0.018 -0.3766 -0.2746 0.6512 -50.54 -36.842 87.382 -18.034 -13.146 31.18 -16.858 -12.289 29.147 4 C 13 0.0449 -0.0486 0.9978 -0.1496 0.9872 0.0549 0.9877 0.1517 -0.0371 -0.0652 -0.0101 0.0753 -8.746 -1.358 10.104 -3.121 -0.485 3.605 -2.917 -0.453 3.37 5 C 13 0.8083 -0.585 -0.0668 0.0465 -0.0496 0.9977 0.5869 0.8095 0.0129 -0.0246 -0.0066 0.0312 -3.295 -0.888 4.183 -1.176 -0.317 1.493 -1.099 -0.296 1.395 6 C 13 0.0453 -0.0506 0.9977 0.8577 -0.51 -0.0648 0.5121 0.8587 0.0203 -0.0018 7.0E-4 0.0011 -0.978 0.371 0.607 -0.349 0.132 0.217 -0.326 0.124 0.202 7 H 1 0.0507 -0.0494 0.9975 0.9673 0.251 -0.0367 -0.2485 0.9667 0.0605 -0.0036 -0.003 0.0066 -1.907 -1.59 3.497 -0.68 -0.568 1.248 -0.636 -0.531 1.167 8 H 1 0.0508 -0.0458 0.9977 0.752 0.6591 -0.008 -0.6572 0.7506 0.0679 -0.0088 -0.0064 0.0152 -4.676 -3.425 8.101 -1.669 -1.222 2.891 -1.56 -1.142 2.702 9 H 1 0.0468 -0.0442 0.9979 0.2291 0.9729 0.0323 0.9723 -0.2271 -0.0557 -0.0088 -0.0064 0.0152 -4.67 -3.432 8.102 -1.666 -1.225 2.891 -1.558 -1.145 2.703 10 H 1 0.0457 -0.0487 0.9978 -0.2293 0.9716 0.0579 0.9723 0.2314 -0.0332 -0.0036 -0.003 0.0066 -1.919 -1.593 3.512 -0.685 -0.569 1.253 -0.64 -0.532 1.171 11 H 1 0.8572 -0.511 -0.064 0.0457 -0.0482 0.9978 0.5129 0.8582 0.018 -0.119 -0.1165 0.2355 -63.512 -62.133 125.645 -22.663 -22.17 44.833 -21.185 -20.725 41.911 12 H 1 0.0766 -0.0699 0.9946 0.8618 -0.497 -0.1013 0.5014 0.8649 0.0222 -0.2985 -0.2978 0.5963 -40.054 -39.968 80.022 -14.292 -14.261 28.554 -13.361 -13.332 26.692 13 C 13 0.8099 -0.4765 0.342 0.3313 0.8528 0.4037 -0.484 -0.2136 0.8486 -0.0391 -0.0071 0.0461 -20.842 -3.778 24.62 -7.437 -1.348 8.785 -6.952 -1.26 8.212 14 H 1 0.1377 -0.1059 0.9848 0.8076 0.5876 -0.0498 -0.5734 0.8022 0.1664 -0.039 -0.0069 0.0459 -20.782 -3.701 24.483 -7.416 -1.321 8.736 -6.932 -1.235 8.167 15 H 1 -3.24809615e-02 -5.34352601e-02 -2.27754887e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 1 1 1 1 1 1 6 1 1 1 -0.000528792 0.000001606 0.000320229 0.000356962 -0.002087225 -0.000571192 0.000069322 0.001965835 0.000440932 0.000551682 -0.000803646 -0.000367366 0.000228983 0.000077861 0.000320500 -0.000062629 0.000056343 -0.000315923 0.000019056 -0.000004321 0.000010800 -0.000465475 0.000943420 0.000163948 0.000119546 -0.000039000 -0.000038436 -0.000116182 0.000158365 0.000003875 -0.000114659 -0.000181083 0.000015486 -0.000016852 -0.000215840 0.000039978 0.000241038 0.003203036 0.000573806 -0.001508457 -0.000110813 0.003631967 0.003990472 -0.003596327 -0.000912797 -0.002764016 0.000631786 -0.003315806 0.003990472 0.001344308 (Enter /opt/software/gaussian/g16/l716.exe) 0.7615 0.7615 0.7615 0.7615 open 1 1 1 -271.993074918415 -271.993085914007 -0.000010995592 -271.993086419338 -0.000000505331 -271.993086424662 -0.000000005324 -271.993086424938 -0.000000000275 -271.993086424962 -0.000000000025 -271.993086424965 -0.000000000003 -271.993086425 7 0.7615 2.708149303933e+02 -1.156265234698e+03 3.504089290543e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368604378 LenY= 5368553761 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. 0.7615 (Enter /opt/software/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 -0.00474 0.02693 0.00170 0.36536 0.00155 0.02688 0.00067 0.00177 0.00593 0.00594 0.00176 -0.03481 0.22278 -0.00593 -0.00603 -0.00586 -5.33385 30.27008 1.90959 410.73254 1.74240 30.21309 2.97426 7.90734 26.52361 26.56069 7.87633 -155.61171 250.44189 -26.50535 -26.97117 -26.18402 -1.90325 10.80112 0.68139 146.55959 0.62173 10.78078 1.06129 2.82154 9.46429 9.47752 2.81047 -55.52613 89.36390 -9.45777 -9.62398 -9.34311 -1.77918 10.09701 0.63697 137.00563 0.58120 10.07800 0.99211 2.63761 8.84733 8.85969 2.62726 -51.90648 83.53842 -8.84123 -8.99661 -8.73405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.014337 -0.013562 -0.001330 -0.102866 0.072549 -0.005306 0.000798 -0.002401 0.002840 0.013893 0.006023 -0.025778 -0.071169 0.000870 0.010480 -0.012306 0.019041 0.020354 0.065182 0.378566 -0.008424 0.012110 0.001010 0.005920 0.005666 -0.005345 -0.002468 0.142088 0.369103 -0.011989 0.028322 -0.012315 -0.033378 -0.006792 -0.063851 -0.275700 -0.064125 -0.006804 -0.001808 -0.003519 -0.008506 -0.008548 -0.003554 -0.116310 -0.297934 0.011119 -0.038802 0.024621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.004649 0.021989 -0.026088 0.453972 0.013179 0.026338 0.000213 -0.002296 -0.010579 -0.004703 0.002177 0.155967 0.388525 0.012957 -0.024707 0.015956 -0.003406 0.002072 -0.006767 0.018429 -0.009658 0.001731 -0.000188 -0.000253 -0.001642 -0.002073 -0.000592 0.003550 0.005827 -0.039457 0.005352 0.034150 0.003341 0.000183 0.011206 0.010582 0.002967 -0.000739 0.000183 0.000843 0.001833 0.000601 -0.000090 0.005428 0.010103 0.003951 -0.004747 0.000821 0.077 -0.0696 0.9946 0.8531 -0.5117 -0.1018 0.516 0.8563 0.02 -0.0339 0.012 0.0219 -4.546 1.604 2.941 -1.622 0.572 1.05 -1.516 0.535 0.981 1 C 13 0.8938 -0.4373 -0.0998 0.077 -0.0695 0.9946 0.4418 0.8966 0.0284 -0.0246 -0.0066 0.0312 -3.295 -0.892 4.186 -1.176 -0.318 1.494 -1.099 -0.297 1.396 2 C 13 0.0768 -0.0701 0.9946 0.9416 0.3331 -0.0492 -0.3279 0.9403 0.0916 -0.0652 -0.0102 0.0754 -8.744 -1.37 10.114 -3.12 -0.489 3.609 -2.917 -0.457 3.374 3 C 13 0.8534 -0.5113 -0.1018 0.077 -0.0696 0.9946 0.5156 0.8566 0.02 -0.3771 -0.275 0.6521 -50.597 -36.904 87.501 -18.054 -13.168 31.222 -16.877 -12.31 29.187 4 C 13 0.0765 -0.0699 0.9946 -0.1477 0.9857 0.0806 0.9861 0.153 -0.0651 -0.0651 -0.0102 0.0752 -8.733 -1.363 10.095 -3.116 -0.486 3.602 -2.913 -0.455 3.367 5 C 13 0.8067 -0.582 -0.1031 0.0771 -0.0692 0.9946 0.586 0.8103 0.011 -0.0245 -0.0066 0.0311 -3.291 -0.888 4.18 -1.174 -0.317 1.491 -1.098 -0.296 1.394 6 C 13 0.0768 -0.0698 0.9946 0.8526 -0.5125 -0.1018 0.5169 0.8558 0.0201 -0.0018 7.0E-4 0.0011 -0.979 0.369 0.61 -0.349 0.132 0.218 -0.327 0.123 0.204 7 H 1 0.0768 -0.0695 0.9946 0.9655 0.2541 -0.0568 -0.2488 0.9647 0.0867 -0.0036 -0.003 0.0066 -1.919 -1.595 3.515 -0.685 -0.569 1.254 -0.64 -0.532 1.172 8 H 1 0.0772 -0.0697 0.9946 0.7515 0.6597 -0.0121 -0.6552 0.7483 0.1033 -0.0088 -0.0064 0.0152 -4.675 -3.425 8.1 -1.668 -1.222 2.89 -1.559 -1.142 2.702 9 H 1 0.0766 -0.0697 0.9946 0.2301 0.9719 0.0504 0.9702 -0.225 -0.0905 -0.0087 -0.0064 0.0152 -4.668 -3.43 8.098 -1.666 -1.224 2.89 -1.557 -1.144 2.701 10 H 1 0.0768 -0.069 0.9947 -0.2287 0.9698 0.085 0.9705 0.234 -0.0587 -0.0036 -0.003 0.0066 -1.918 -1.595 3.513 -0.684 -0.569 1.253 -0.64 -0.532 1.172 11 H 1 0.8549 -0.5086 -0.1023 0.0784 -0.0682 0.9946 0.5128 0.8583 0.0184 -0.119 -0.1164 0.2354 -63.487 -62.107 125.594 -22.654 -22.161 44.815 -21.177 -20.717 41.894 12 H 1 0.0829 -0.0633 0.9945 0.86 -0.4996 -0.1035 0.5035 0.8639 0.0131 -0.2981 -0.2976 0.5957 -40.001 -39.933 79.934 -14.273 -14.249 28.522 -13.343 -13.32 26.663 13 C 13 0.7012 -0.4147 0.5799 0.2488 0.9046 0.3461 -0.6681 -0.0985 0.7375 -0.0394 -0.0069 0.0463 -21.034 -3.689 24.722 -7.505 -1.316 8.822 -7.016 -1.23 8.247 14 H 1 -0.0881 0.0376 0.9954 0.8135 0.5793 0.0501 -0.5748 0.8142 -0.0816 -0.0395 -0.0068 0.0462 -21.052 -3.62 24.671 -7.512 -1.292 8.803 -7.022 -1.207 8.229 15 H 1 PT4446.300S Fri Aug 8 22:02:15 2025 -10.54638 -10.53249 -0.96817 -0.85028 -0.84848 -0.79005 -0.69336 -0.68215 -0.60236 -0.53267 -0.52173 -0.49683 -0.49641 -0.47437 -0.47314 -0.44697 -0.42479 -0.41236 -0.31669 -0.31385 -0.25354 -0.00247 0.01041 0.01241 0.01285 0.01496 0.03099 0.03129 0.03437 0.04797 0.05791 0.06344 0.07211 0.08759 0.09157 0.10502 0.10800 0.12296 0.12523 0.12599 0.13375 0.13646 0.13914 0.14706 0.14910 0.15748 0.15802 0.16237 0.16464 0.17266 0.18132 0.18883 0.19788 0.20364 0.21217 0.22262 0.22913 0.23050 0.23309 0.23805 0.25282 0.26279 0.27570 0.30417 0.30759 0.31937 0.32494 0.33724 0.35302 0.38802 0.38893 0.39254 0.40760 0.45808 0.49480 0.51034 0.52949 0.55646 0.56190 0.58098 0.58739 0.59749 0.59933 0.60518 0.60972 0.61648 0.62400 0.65662 0.65982 0.69597 0.69956 0.71964 0.72894 0.75036 0.76280 0.77102 0.78055 0.78464 0.79835 0.84120 0.86147 0.88118 0.89949 0.91245 0.92045 0.94487 0.94670 0.97686 0.98003 1.04708 1.05158 1.06106 1.08164 1.09356 1.12929 1.15297 1.19210 1.19445 1.22737 1.32689 1.37046 1.48108 1.50668 1.52416 1.54685 1.55593 1.56525 1.58027 1.59496 1.60911 1.61263 1.61538 1.66684 1.67131 1.69524 1.69941 1.74322 1.76232 1.77454 1.80644 1.86473 1.91254 1.91485 1.92716 1.94814 1.95683 1.97149 1.97308 1.99849 2.00609 2.06212 2.06346 2.06480 2.07645 2.10912 2.24405 2.26166 2.35764 2.37057 2.41969 2.43319 2.45650 2.48471 2.49761 2.53093 2.54619 2.56246 2.58751 2.62317 2.63889 2.65266 2.67920 2.71888 2.72055 2.73477 2.74375 2.76779 2.76925 2.80663 2.85357 2.85456 2.89155 2.92598 2.95249 2.95467 2.98608 3.07868 3.14039 3.19834 3.34612 3.41008 3.42288 3.53860 3.55330 3.68633 3.75151 3.81983 3.82718 4.03715 4.07716 4.13285 4.18763 4.28036 4.85921 23.66747 24.02449 24.04520 24.06020 24.16758 24.17345 24.27288 -10.55014 -10.55001 -10.54948 -10.54924 -10.54841 -10.54655 -10.52731 -0.96309 -0.84782 -0.83899 -0.77025 -0.68989 -0.67256 -0.59401 -0.52429 -0.51566 -0.49375 -0.47365 -0.46556 -0.46432 -0.44248 -0.40850 -0.40690 -0.31424 -0.30759 -0.04846 -0.00034 0.01234 0.01353 0.01435 0.02254 0.03342 0.03544 0.03920 0.05106 0.06175 0.06727 0.07356 0.08812 0.09533 0.10673 0.10861 0.12239 0.12326 0.12635 0.13425 0.13607 0.13925 0.14442 0.15018 0.15823 0.15909 0.16299 0.16540 0.17408 0.18107 0.18921 0.19886 0.20604 0.21391 0.22752 0.23229 0.23389 0.23528 0.24176 0.25533 0.26491 0.27839 0.30673 0.31173 0.32137 0.32683 0.33922 0.36273 0.38906 0.39266 0.39609 0.42870 0.45837 0.49382 0.51190 0.53264 0.55788 0.56255 0.58390 0.58793 0.59812 0.60233 0.60542 0.61241 0.61792 0.63926 0.65664 0.66593 0.70428 0.70660 0.73002 0.73690 0.75314 0.76543 0.77167 0.78491 0.78868 0.80091 0.84573 0.86203 0.88543 0.90047 0.91733 0.92019 0.94656 0.95224 0.98429 0.98777 1.04736 1.06068 1.06510 1.09101 1.10756 1.12965 1.15572 1.19625 1.20673 1.23561 1.32862 1.38278 1.48390 1.50983 1.53638 1.54840 1.55752 1.56979 1.58650 1.59954 1.61018 1.61274 1.61838 1.67228 1.67707 1.69628 1.70359 1.74909 1.76810 1.77513 1.80678 1.86532 1.91613 1.92090 1.92996 1.95591 1.95787 1.97490 1.97828 1.99895 2.00972 2.06619 2.06951 2.07799 2.08153 2.10955 2.25383 2.26957 2.36301 2.37449 2.43517 2.43715 2.46489 2.48686 2.49889 2.53858 2.56219 2.57110 2.59582 2.63388 2.63955 2.65858 2.68384 2.71574 2.72198 2.73540 2.74449 2.75038 2.76820 2.77941 2.85345 2.85843 2.89366 2.93669 2.95352 2.95844 2.98708 3.07547 3.14376 3.20151 3.37745 3.41555 3.43320 3.54107 3.55406 3.69319 3.76045 3.83276 3.83997 4.03807 4.07813 4.13631 4.19290 4.28871 4.86313 23.66917 24.02766 24.05288 24.06039 24.16746 24.17616 24.27472 -3.21972671e-02 -5.36257151e-02 -2.33881367e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0818 -0.1363 -0.0059 0.1591 -39.1245 -39.4581 -47.9658 -0.6709 -0.7505 0.6395 3.0583 2.7247 -5.7830 -0.6709 -0.7505 0.6395 -204.6126 -70.6617 1.4575 -72.1261 -25.0354 -1.9778 -78.8249 -20.7681 -0.0946 0.9699 -1163.6833 -842.9100 -68.0856 -265.8162 -2.2939 -282.7936 -10.7538 11.1238 -13.7701 -350.4020 -224.5986 -158.6714 -2.1579 0.9885 -79.3010 0 -271.9930864 0.761471 0. 0.750092 5.881E-9 2.025E-6 2.2737866,2.0257308,-4.2995174,-0.4987701,-0.5579886,0.4754313 C01 [X(C7H9)] -0.0321973 -0.0536257 -0.0023388 0.000002821 -0.000001636 -0.000000050 0.000002795 0.000000159 -0.000000383 0.000001261 0.000001168 -0.000000367 -0.000000196 0.000000236 -0.000000021 -0.000000459 -0.000001752 0.000000373 0.000001328 -0.000002720 0.000000296 0.000004133 -0.000002465 -0.000000070 0.000004142 0.000000898 -0.000000720 0.000001280 0.000002661 -0.000000635 -0.000001626 -0.000002394 0.000000666 0.000001266 -0.000004137 0.000000604 -0.000002012 0.000001150 0.000000174 -0.000004311 0.000003008 0.000000290 -0.000003643 0.000002942 -0.000000029 -0.000003955 0.000000922 0.000000331 -0.000002823 0.000001959 -0.000000458 84.0749 AuxInfo=1/0/N:13,1,2,6,3,5,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:16nC3C3C3C3C3C3HHHHHH2CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s13;s13;s13;/rC:.6151,-1.3109,-.048;2.0037,-1.3357,-.1573;2.7285,-.1428,-.1301;2.034,1.0455,.007;.6563,1.0992,.1171;-.059,-.0994,.0888;.0562,-2.239,-.0698;2.5229,-2.2816,-.2636;3.81,-.1524,-.2145;.1399,2.0474,.2231;-1.1399,-.0863,.1732;2.7464,2.2301,.0344;3.4013,3.3397,.0547;4.0769,3.2929,-.7958;2.6472,4.1172,-.0415;3.9158,3.3586,1.0121; Gaussian 16 GINC-NODE036 QSB14101 Ph radical + CH4 scan for TS - 7 as ts ES64L-G16RevC.01 UM062X 6-311++G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/6-311++G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:13,1,2,6,3,5,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:16nC3C3C3C3C3C3HHHHHH2CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s13;s13;s13;/rC:.6151,-1.3109,-.048;2.0037,-1.3357,-.1573;2.7285,-.1428,-.1301;2.034,1.0455,.007;.6563,1.0992,.1171;-.059,-.0994,.0888;.0562,-2.239,-.0698;2.5229,-2.2816,-.2636;3.81,-.1524,-.2145;.1399,2.0474,.2231;-1.1399,-.0863,.1732;2.7464,2.2301,.0344;3.4013,3.3397,.0547;4.0769,3.2929,-.7958;2.6472,4.1172,-.0415;3.9158,3.3586,1.0121; Ph radical + CH4 scan for TS - 7 as ts Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 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 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "Ph_rad_CH4_d_sCH_2_7ts_r.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 12 13 13 13 2 6 7 3 8 4 9 5 12 6 10 11 13 14 15 16 1.3931 1.3931 1.0836 1.3961 1.0843 1.3832 1.0848 1.3831 1.3826 1.3961 1.0848 1.0843 1.2886 1.0872 1.0874 1.0871 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 14 15 16 15 16 16 120.3671 119.8188 119.8141 120.0467 120.0359 119.9174 118.3809 120.5633 121.0558 122.7775 118.6423 118.5801 118.3843 121.0508 120.5649 120.0435 120.038 119.9185 105.4575 105.1753 105.6277 113.1131 113.3058 113.1819 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 A25 A26 4 4 12 12 13 13 10 10 -1 -2 179.5569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3393 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 14 15 16 14 15 16 1 11 1 11 -0.0015 -179.9948 179.9836 -0.0096 0.0042 179.9882 -179.9809 0.003 0.0112 -179.9951 -179.9955 -0.0018 -0.0246 -179.9916 179.9817 0.0147 0.0273 -179.9771 179.9943 -0.0101 48.8458 168.547 -71.5146 -130.9752 -11.274 108.6644 -0.0165 179.9995 179.9878 0.0039 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. saddle point 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. -0.04298 0.00002 0.00526 0.01434 0.01664 0.01699 0.01808 0.02034 0.02355 0.02485 0.02656 0.02891 0.02909 0.04701 0.05047 0.05543 0.08861 0.08896 0.10158 0.10634 0.10886 0.11355 0.12126 0.12307 0.15896 0.17673 0.18487 0.19175 0.26619 0.35584 0.35669 0.35847 0.35883 0.35917 0.36232 0.36273 0.36519 0.41492 0.41963 0.47311 0.48192 0.51836 R9 R13 A20 A19 A21 1 0.75743 -0.61548 0.09097 0.08824 0.08436 A23 A22 A24 A10 A7 Angle between quadratic step and forces= 77.35 degrees. 1 2 3 0.00292917 0.00000936 0.00000000 0.00000915 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.63267 2.63260 2.04769 2.63819 2.04897 2.61392 2.05001 2.61376 2.61277 2.63830 2.05005 2.04896 2.43506 2.05447 2.05485 2.05427 2.10080 2.09123 2.09115 2.09521 2.09502 2.09295 2.06614 2.10423 2.11282 2.14287 2.07070 2.06961 2.06620 2.11274 2.10425 2.09515 2.09506 2.09297 1.84058 1.83565 1.84355 1.97420 1.97756 1.97540 3.13386 3.14751 -0.00003 -3.14150 3.14131 -0.00017 0.00007 3.14139 -3.14126 0.00005 0.00020 -3.14151 -3.14151 -0.00003 -0.00043 -3.14145 3.14127 0.00026 0.00048 -3.14119 3.14149 -0.00018 0.85252 2.94170 -1.24817 -2.28595 -0.19677 1.89655 -0.00029 3.14158 3.14138 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00000 -0.00004 0.00002 0.00001 -0.00003 -0.00000 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00773 0.00779 0.00773 0.00767 0.00774 0.00767 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00000 -0.00004 0.00002 0.00001 -0.00003 -0.00000 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00773 0.00779 0.00773 0.00767 0.00774 0.00767 0.00001 0.00000 0.00001 0.00000 2.63267 2.63260 2.04769 2.63819 2.04897 2.61392 2.05001 2.61376 2.61278 2.63830 2.05005 2.04896 2.43505 2.05446 2.05485 2.05427 2.10080 2.09123 2.09115 2.09521 2.09502 2.09295 2.06614 2.10423 2.11282 2.14287 2.07068 2.06963 2.06619 2.11274 2.10425 2.09515 2.09506 2.09297 1.84063 1.83565 1.84351 1.97422 1.97757 1.97537 3.13385 3.14736 -0.00003 -3.14150 3.14131 -0.00016 0.00007 3.14139 -3.14126 0.00006 0.00019 -3.14151 -3.14152 -0.00003 -0.00042 -3.14142 3.14128 0.00027 0.00046 -3.14121 3.14147 -0.00020 0.86025 2.94949 -1.24044 -2.27828 -0.18903 1.90422 -0.00028 3.14159 3.14139 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.013516 0.002929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.805112e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 12 13 13 13 2 6 7 3 8 4 9 5 12 6 10 11 13 14 15 16 1.3931 1.3931 1.0836 1.3961 1.0843 1.3832 1.0848 1.3831 1.3826 1.3961 1.0848 1.0843 1.2886 1.0872 1.0874 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 12 12 12 14 14 15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 14 15 16 15 16 16 120.3671 119.8188 119.8141 120.0467 120.0359 119.9174 118.3809 120.5633 121.0558 122.7775 118.6423 118.5801 118.3843 121.0508 120.5649 120.0435 120.038 119.9185 105.4575 105.1753 105.6277 113.1131 113.3058 113.1819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 4 12 13 10 -1 179.5569 -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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 3 3 5 5 5 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 14 15 16 14 15 16 1 11 1 -0.0015 -179.9948 179.9836 -0.0096 0.0042 179.9882 -179.9809 0.003 0.0112 -179.9951 -179.9955 -0.0018 -0.0246 -179.9916 179.9817 0.0147 0.0273 -179.9771 179.9943 -0.0101 48.8458 168.547 -71.5146 -130.9752 -11.274 108.6644 -0.0165 179.9995 179.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.393148 0.000000 2.416102 1.396070 0.000000 2.751141 2.387078 1.383228 0.000000 2.416081 2.796390 2.428565 1.383141 0.000000 1.393113 2.417423 2.796448 2.387093 1.396126 0.000000 1.083591 2.148570 3.396845 3.834733 3.396812 2.148490 0.000000 2.151437 1.084269 2.152809 3.373754 3.880655 3.398930 2.474695 0.000000 3.402511 2.160102 1.084818 2.153679 3.409179 3.881248 4.297149 2.488477 0.000000 3.402527 3.881214 3.409181 2.153570 1.084842 2.160189 4.297150 4.965482 4.301162 0.000000 2.151425 3.398945 3.880707 3.373749 2.152867 1.084264 2.474617 4.292647 4.965511 2.488586 0.000000 4.133762 3.647419 2.378743 1.382621 2.377902 3.646938 5.217353 4.527138 2.621044 2.619651 4.526415 0.000000 5.422294 4.884423 3.551727 2.671170 3.543856 4.878792 6.505883 5.698439 3.526232 3.512126 5.689828 1.288577 0.000000 5.808505 5.111801 3.750482 3.141516 4.164960 5.421897 6.877158 5.811558 3.504243 4.253197 6.290775 1.894501 1.087177 0.000000 5.795951 5.491936 4.261693 3.132640 3.618979 5.012010 6.863982 6.403861 4.428471 3.261962 5.661921 1.891137 1.087379 1.814516 0.000000 5.815692 5.201916 3.869647 3.146722 4.065737 5.348774 6.884726 5.948093 3.720630 4.074152 6.175025 1.896536 1.087071 1.816271 1.815147 0.000000 5.4706412 1.6762192 1.2940041 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. NBasis= 217 RedAO= T EigKep= 7.30D-06 NBF= 217 NBsUse= 216 1.00D-06 EigRej= 9.21D-07 NBFU= 216 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= 224 224 224 224 224 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -271.993086424965 -271.993086425 1 0.7615 2.708149308493e+02 -1.156265233928e+03 3.504089278282e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368604378 LenY= 5368553761 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. 0.7615 Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. 4944 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=570032786. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5368709120 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.90D-14 1.96D-09 XBig12= 1.44D+02 3.95D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.90D-14 1.96D-09 XBig12= 1.45D+01 5.63D-01. 48 vectors produced by pass 2 Test12= 1.90D-14 1.96D-09 XBig12= 1.95D-01 6.43D-02. 48 vectors produced by pass 3 Test12= 1.90D-14 1.96D-09 XBig12= 1.70D-03 6.20D-03. 48 vectors produced by pass 4 Test12= 1.90D-14 1.96D-09 XBig12= 1.84D-05 8.49D-04. 48 vectors produced by pass 5 Test12= 1.90D-14 1.96D-09 XBig12= 1.75D-07 7.16D-05. 48 vectors produced by pass 6 Test12= 1.90D-14 1.96D-09 XBig12= 1.02D-09 3.14D-06. 20 vectors produced by pass 7 Test12= 1.90D-14 1.96D-09 XBig12= 4.64D-12 2.53D-07. 3 vectors produced by pass 8 Test12= 1.90D-14 1.96D-09 XBig12= 2.33D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 359 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.758 16.641 132.109 -2.945 3.706 61.662 121.184 7.241 128.270 -3.706 3.851 66.739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 13 1 1 1 -0.00474 0.02693 0.00170 0.36536 0.00155 0.02688 0.00067 0.00177 0.00593 0.00594 0.00176 -0.03481 0.22278 -0.00593 -0.00603 -0.00586 -5.33385 30.27008 1.90958 410.73254 1.74242 30.21309 2.97426 7.90734 26.52362 26.56068 7.87633 -155.61171 250.44190 -26.50533 -26.97114 -26.18405 -1.90325 10.80112 0.68138 146.55959 0.62174 10.78078 1.06129 2.82153 9.46429 9.47751 2.81047 -55.52613 89.36390 -9.45776 -9.62398 -9.34312 -1.77918 10.09701 0.63697 137.00563 0.58121 10.07800 0.99211 2.63760 8.84733 8.85969 2.62726 -51.90648 83.53842 -8.84123 -8.99661 -8.73406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.014337 -0.013562 -0.001330 -0.102866 0.072549 -0.005306 0.000798 -0.002401 0.002840 0.013893 0.006023 -0.025778 -0.071169 0.000870 0.010480 -0.012306 0.019041 0.020354 0.065182 0.378566 -0.008424 0.012110 0.001010 0.005920 0.005666 -0.005345 -0.002468 0.142088 0.369103 -0.011989 0.028322 -0.012315 -0.033378 -0.006792 -0.063851 -0.275700 -0.064125 -0.006804 -0.001808 -0.003519 -0.008506 -0.008548 -0.003554 -0.116310 -0.297934 0.011119 -0.038802 0.024621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.004649 0.021989 -0.026088 0.453972 0.013179 0.026338 0.000213 -0.002296 -0.010579 -0.004703 0.002177 0.155967 0.388525 0.012957 -0.024707 0.015956 -0.003406 0.002072 -0.006767 0.018429 -0.009658 0.001731 -0.000188 -0.000253 -0.001642 -0.002073 -0.000592 0.003550 0.005827 -0.039457 0.005352 0.034150 0.003341 0.000183 0.011206 0.010583 0.002967 -0.000739 0.000183 0.000843 0.001833 0.000601 -0.000090 0.005428 0.010103 0.003951 -0.004747 0.000821 0.077 -0.0696 0.9946 0.8531 -0.5117 -0.1018 0.516 0.8563 0.02 -0.0339 0.012 0.0219 -4.546 1.604 2.941 -1.622 0.572 1.05 -1.516 0.535 0.981 1 C 13 0.8938 -0.4373 -0.0998 0.077 -0.0695 0.9946 0.4418 0.8966 0.0284 -0.0246 -0.0066 0.0312 -3.295 -0.892 4.186 -1.176 -0.318 1.494 -1.099 -0.297 1.396 2 C 13 0.0768 -0.0701 0.9946 0.9416 0.3331 -0.0492 -0.3279 0.9403 0.0916 -0.0652 -0.0102 0.0754 -8.744 -1.37 10.114 -3.12 -0.489 3.609 -2.917 -0.457 3.374 3 C 13 0.8534 -0.5113 -0.1018 0.077 -0.0696 0.9946 0.5156 0.8566 0.02 -0.3771 -0.275 0.6521 -50.597 -36.904 87.501 -18.054 -13.168 31.222 -16.877 -12.31 29.187 4 C 13 0.0765 -0.0699 0.9946 -0.1477 0.9857 0.0806 0.9861 0.153 -0.0651 -0.0651 -0.0102 0.0752 -8.733 -1.363 10.095 -3.116 -0.486 3.602 -2.913 -0.455 3.367 5 C 13 0.8067 -0.582 -0.1031 0.0771 -0.0692 0.9946 0.586 0.8103 0.011 -0.0245 -0.0066 0.0311 -3.291 -0.888 4.18 -1.174 -0.317 1.491 -1.098 -0.296 1.394 6 C 13 0.0768 -0.0698 0.9946 0.8526 -0.5125 -0.1018 0.5169 0.8558 0.0201 -0.0018 7.0E-4 0.0011 -0.979 0.369 0.61 -0.349 0.132 0.218 -0.327 0.123 0.204 7 H 1 0.0768 -0.0695 0.9946 0.9655 0.2541 -0.0568 -0.2488 0.9647 0.0867 -0.0036 -0.003 0.0066 -1.919 -1.595 3.515 -0.685 -0.569 1.254 -0.64 -0.532 1.172 8 H 1 0.0772 -0.0697 0.9946 0.7515 0.6597 -0.0121 -0.6552 0.7483 0.1033 -0.0088 -0.0064 0.0152 -4.675 -3.425 8.1 -1.668 -1.222 2.89 -1.559 -1.142 2.702 9 H 1 0.0766 -0.0697 0.9946 0.2301 0.9719 0.0504 0.9702 -0.225 -0.0905 -0.0087 -0.0064 0.0152 -4.668 -3.43 8.098 -1.666 -1.224 2.89 -1.557 -1.144 2.701 10 H 1 0.0768 -0.069 0.9947 -0.2287 0.9698 0.085 0.9705 0.234 -0.0587 -0.0036 -0.003 0.0066 -1.918 -1.595 3.513 -0.684 -0.569 1.253 -0.64 -0.532 1.172 11 H 1 0.8549 -0.5086 -0.1023 0.0784 -0.0682 0.9946 0.5128 0.8583 0.0184 -0.119 -0.1164 0.2354 -63.487 -62.107 125.594 -22.654 -22.161 44.815 -21.177 -20.717 41.894 12 H 1 0.0829 -0.0633 0.9945 0.86 -0.4996 -0.1035 0.5035 0.8639 0.0131 -0.2981 -0.2976 0.5957 -40.001 -39.933 79.934 -14.273 -14.249 28.522 -13.343 -13.32 26.663 13 C 13 0.7012 -0.4147 0.5799 0.2488 0.9046 0.3461 -0.6681 -0.0985 0.7375 -0.0394 -0.0069 0.0463 -21.034 -3.689 24.722 -7.505 -1.316 8.822 -7.016 -1.23 8.247 14 H 1 -0.0881 0.0376 0.9954 0.8135 0.5793 0.0501 -0.5748 0.8142 -0.0816 -0.0395 -0.0068 0.0462 -21.052 -3.62 24.671 -7.512 -1.292 8.803 -7.022 -1.207 8.229 15 H 1 (Enter /opt/software/gaussian/g16/l716.exe) PT2714.900S Fri Aug 8 22:06:49 2025 -10.54638 -10.53249 -0.96817 -0.85028 -0.84848 -0.79005 -0.69336 -0.68215 -0.60236 -0.53267 -0.52173 -0.49683 -0.49641 -0.47437 -0.47314 -0.44697 -0.42479 -0.41236 -0.31669 -0.31385 -0.25354 -0.00247 0.01041 0.01241 0.01285 0.01496 0.03099 0.03129 0.03437 0.04797 0.05791 0.06344 0.07211 0.08759 0.09157 0.10502 0.10800 0.12296 0.12523 0.12599 0.13375 0.13646 0.13914 0.14706 0.14910 0.15748 0.15802 0.16237 0.16464 0.17266 0.18132 0.18883 0.19788 0.20364 0.21217 0.22262 0.22913 0.23050 0.23309 0.23805 0.25282 0.26279 0.27570 0.30417 0.30759 0.31937 0.32494 0.33724 0.35302 0.38802 0.38893 0.39254 0.40760 0.45808 0.49480 0.51034 0.52949 0.55646 0.56190 0.58098 0.58739 0.59749 0.59933 0.60518 0.60972 0.61648 0.62400 0.65662 0.65982 0.69597 0.69956 0.71964 0.72894 0.75036 0.76280 0.77102 0.78055 0.78464 0.79835 0.84120 0.86147 0.88118 0.89949 0.91245 0.92045 0.94487 0.94670 0.97686 0.98003 1.04708 1.05158 1.06106 1.08164 1.09356 1.12929 1.15297 1.19210 1.19445 1.22737 1.32689 1.37046 1.48108 1.50668 1.52416 1.54685 1.55593 1.56525 1.58027 1.59496 1.60911 1.61263 1.61538 1.66684 1.67131 1.69524 1.69941 1.74322 1.76232 1.77454 1.80644 1.86473 1.91254 1.91485 1.92716 1.94814 1.95683 1.97149 1.97308 1.99849 2.00609 2.06212 2.06346 2.06480 2.07645 2.10912 2.24405 2.26166 2.35764 2.37057 2.41969 2.43319 2.45650 2.48471 2.49761 2.53093 2.54619 2.56246 2.58751 2.62317 2.63889 2.65266 2.67920 2.71888 2.72055 2.73477 2.74375 2.76779 2.76925 2.80663 2.85357 2.85456 2.89155 2.92598 2.95249 2.95467 2.98608 3.07868 3.14039 3.19834 3.34612 3.41008 3.42288 3.53860 3.55330 3.68633 3.75151 3.81983 3.82718 4.03715 4.07716 4.13285 4.18763 4.28036 4.85921 23.66747 24.02449 24.04520 24.06020 24.16758 24.17345 24.27288 -10.55014 -10.55001 -10.54948 -10.54924 -10.54841 -10.54655 -10.52731 -0.96309 -0.84782 -0.83899 -0.77025 -0.68989 -0.67256 -0.59401 -0.52429 -0.51566 -0.49375 -0.47365 -0.46556 -0.46432 -0.44248 -0.40850 -0.40690 -0.31424 -0.30759 -0.04846 -0.00034 0.01234 0.01353 0.01435 0.02254 0.03342 0.03544 0.03920 0.05106 0.06175 0.06727 0.07356 0.08812 0.09533 0.10673 0.10861 0.12239 0.12326 0.12635 0.13425 0.13607 0.13925 0.14442 0.15018 0.15823 0.15909 0.16299 0.16540 0.17408 0.18107 0.18921 0.19886 0.20604 0.21391 0.22752 0.23229 0.23389 0.23528 0.24176 0.25533 0.26491 0.27839 0.30673 0.31173 0.32137 0.32683 0.33922 0.36273 0.38906 0.39266 0.39609 0.42870 0.45837 0.49382 0.51190 0.53264 0.55788 0.56255 0.58390 0.58793 0.59812 0.60233 0.60542 0.61241 0.61792 0.63926 0.65664 0.66593 0.70428 0.70660 0.73002 0.73690 0.75314 0.76543 0.77167 0.78491 0.78868 0.80091 0.84573 0.86203 0.88543 0.90047 0.91733 0.92019 0.94656 0.95224 0.98429 0.98777 1.04736 1.06068 1.06510 1.09101 1.10756 1.12965 1.15572 1.19625 1.20673 1.23561 1.32862 1.38278 1.48390 1.50983 1.53638 1.54840 1.55752 1.56979 1.58650 1.59954 1.61018 1.61274 1.61838 1.67228 1.67707 1.69628 1.70359 1.74909 1.76810 1.77513 1.80678 1.86532 1.91613 1.92090 1.92996 1.95591 1.95787 1.97490 1.97828 1.99895 2.00972 2.06619 2.06951 2.07799 2.08153 2.10955 2.25383 2.26957 2.36301 2.37449 2.43517 2.43715 2.46489 2.48686 2.49889 2.53858 2.56219 2.57110 2.59582 2.63388 2.63955 2.65858 2.68384 2.71574 2.72198 2.73540 2.74449 2.75038 2.76820 2.77941 2.85345 2.85843 2.89366 2.93669 2.95352 2.95844 2.98708 3.07547 3.14376 3.20151 3.37745 3.41555 3.43320 3.54107 3.55406 3.69319 3.76045 3.83276 3.83997 4.03807 4.07813 4.13631 4.19290 4.28871 4.86313 23.66917 24.02766 24.05288 24.06039 24.16746 24.17616 24.27472 -3.21967426e-02 -5.36252182e-02 -2.33926842e-03 1.14758182e+02 1.66408440e+01 1.32109022e+02 -2.94456183e+00 3.70592569e+00 6.16618495e+01 -1455.9440 -5.8601 -3.4230 -0.0005 0.0004 0.0005 16.1670 18.8902 72.6578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1455.9440 18.5823 72.5927 83.6782 365.7598 397.6356 399.9257 499.6229 517.0507 614.8069 673.5093 699.2913 741.8811 865.3917 927.8752 1003.1403 1008.6107 1022.3550 1039.1812 1075.1477 1086.5711 1170.7231 1185.2078 1192.6634 1265.6793 1294.8398 1317.8370 1363.0960 1445.2541 1450.7468 1487.0466 1503.5974 1627.9208 1656.6260 3086.3034 3190.2336 3192.9533 3203.7481 3208.9257 3215.1522 3219.3895 3222.8658 1.0912 1.0355 3.0408 3.3667 4.2032 2.0340 2.6573 1.4739 1.1483 5.8703 5.9806 2.7710 1.3059 1.2473 1.3105 1.3908 6.3346 1.2946 4.0465 1.9244 1.5616 1.1490 1.1306 1.1823 1.0997 1.4890 2.9258 1.1947 1.0490 1.1426 1.7719 2.1431 5.5159 6.2642 1.0212 1.0865 1.0875 1.0917 1.0949 1.1094 1.1097 1.0981 1.3629 0.0002 0.0094 0.0139 0.3313 0.1895 0.2504 0.2168 0.1809 1.3073 1.5984 0.7984 0.4235 0.5503 0.6648 0.8246 3.7968 0.7972 2.5746 1.3107 1.0863 0.9279 0.9358 0.9909 1.0379 1.4709 2.9938 1.3079 1.2909 1.4169 2.3085 2.8547 8.6126 10.1289 5.7310 6.5151 6.5324 6.6016 6.6429 6.7566 6.7765 6.7199 193.8831 0.0018 0.1157 1.2841 2.8436 0.9895 0.1339 7.8291 0.6780 0.1485 0.5940 20.2169 107.4797 0.0012 1.6816 0.0041 9.4199 0.0174 6.9693 1.2298 9.6379 0.0001 0.2886 0.7063 7.5554 0.8970 0.0145 2.7988 5.0263 9.0868 4.6771 14.7376 16.5246 0.8267 4.2610 0.7274 1.3210 0.0764 23.6668 9.3298 9.5044 15.4106 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.04 -0.06 -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 0.01 0.00 -0.00 0.00 0.00 0.50 0.83 0.02 -0.02 -0.04 -0.00 0.04 0.11 0.03 0.09 0.08 0.00 0.04 0.10 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 0.00 -0.05 -0.00 0.01 -0.04 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.40 0.26 -0.33 -0.06 0.02 0.58 0.44 -0.27 -0.23 0.07 -0.04 -0.02 0.07 0.09 -0.00 -0.05 0.16 0.03 -0.16 0.09 0.04 -0.16 -0.04 0.02 -0.05 -0.11 -0.01 0.16 -0.09 -0.04 0.16 0.14 -0.01 -0.04 0.27 0.04 -0.26 -0.09 0.03 -0.05 -0.21 -0.02 -0.12 0.07 0.03 0.21 -0.12 -0.04 0.15 -0.36 -0.07 0.45 0.11 -0.02 0.27 -0.25 -0.07 -0.02 0.02 -0.19 -0.01 -0.00 -0.07 0.02 -0.02 0.16 0.03 -0.03 0.27 0.03 -0.01 0.16 -0.00 0.01 -0.07 -0.04 0.03 -0.39 -0.02 0.00 -0.16 0.02 -0.04 0.24 0.04 -0.01 0.24 -0.01 0.03 -0.16 0.02 -0.02 0.19 -0.03 0.02 -0.20 -0.18 -0.16 -0.30 -0.09 -0.04 -0.27 0.14 0.30 -0.29 -0.09 -0.14 -0.01 -0.09 -0.08 0.00 -0.09 -0.06 0.01 0.03 0.04 -0.00 -0.01 -0.10 -0.00 -0.02 -0.11 -0.00 -0.09 -0.14 -0.02 -0.04 -0.05 0.01 -0.09 -0.15 0.01 -0.08 -0.15 0.01 -0.02 -0.06 0.00 0.08 0.16 -0.03 0.23 0.40 0.00 0.24 0.39 0.01 0.24 0.40 0.01 0.21 0.34 0.02 -0.01 0.01 -0.15 0.00 0.00 0.01 0.01 -0.01 0.16 -0.01 0.01 -0.15 0.00 0.00 0.03 0.01 -0.01 0.13 -0.02 0.03 -0.34 0.00 -0.00 0.02 0.03 -0.02 0.34 0.01 -0.00 0.06 0.02 -0.02 0.30 -0.03 0.02 -0.43 -0.01 -0.01 -0.05 0.20 0.30 0.10 0.05 0.06 0.10 -0.24 -0.41 0.09 -0.00 0.01 -0.07 0.02 -0.01 0.22 -0.01 0.01 -0.14 -0.01 0.00 -0.07 0.02 -0.01 0.22 -0.01 0.01 -0.15 -0.01 0.01 -0.15 0.04 -0.03 0.48 -0.02 0.02 -0.33 0.04 -0.03 0.50 -0.03 0.02 -0.34 -0.02 0.01 -0.19 -0.00 -0.00 -0.02 0.09 0.13 0.05 0.02 0.03 0.04 -0.11 -0.18 0.04 0.01 -0.01 0.08 -0.00 0.00 -0.05 -0.00 0.00 -0.00 0.01 -0.01 0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.01 -0.01 0.11 -0.01 0.02 -0.21 -0.01 0.02 -0.16 -0.02 0.01 -0.16 -0.02 0.01 -0.21 -0.01 0.01 -0.39 -0.00 0.00 -0.07 0.27 0.42 0.13 0.05 0.07 0.13 -0.31 -0.51 0.11 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.04 -0.02 -0.00 0.03 -0.02 0.00 0.04 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.04 -0.02 -0.01 0.04 -0.06 -0.01 0.07 -0.00 -0.01 -0.00 0.04 -0.00 -0.35 0.21 0.02 -0.07 0.04 0.01 -0.11 -0.45 0.00 0.45 0.55 0.00 -0.01 -0.29 -0.02 -0.12 0.07 0.01 -0.08 0.32 0.03 0.29 0.09 -0.02 0.12 -0.07 -0.01 0.06 -0.30 -0.03 -0.32 -0.08 0.02 0.21 -0.13 -0.03 -0.22 0.24 0.03 0.29 -0.08 -0.03 0.21 -0.22 -0.03 -0.31 0.08 0.03 0.08 -0.05 -0.01 0.03 -0.02 -0.00 0.05 0.16 -0.00 -0.15 -0.19 0.00 0.00 0.09 0.01 -0.16 -0.27 -0.01 -0.18 0.15 0.03 -0.16 0.16 0.02 0.17 0.28 0.01 0.22 -0.06 -0.02 0.22 -0.09 -0.02 -0.16 -0.27 -0.01 0.11 0.31 0.01 -0.16 -0.14 -0.00 -0.05 -0.21 -0.02 0.22 0.25 0.00 0.13 0.22 0.00 -0.09 -0.15 -0.00 -0.08 -0.13 0.01 -0.06 -0.12 0.00 -0.08 -0.14 -0.01 -0.01 0.01 -0.15 0.01 -0.01 0.19 -0.01 0.01 -0.14 0.01 -0.01 0.17 -0.01 0.01 -0.14 0.01 -0.01 0.19 -0.04 0.04 -0.56 0.01 -0.01 0.08 -0.04 0.04 -0.50 -0.04 0.04 -0.50 0.01 -0.01 0.08 0.00 -0.00 0.03 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.08 -0.00 0.00 -0.02 -0.01 0.00 -0.07 0.01 -0.01 0.10 -0.01 0.00 -0.07 -0.00 0.00 -0.02 0.04 -0.03 0.49 0.04 -0.04 0.51 0.02 -0.02 0.30 0.02 -0.02 0.29 0.04 -0.04 0.52 0.00 -0.00 0.02 -0.00 0.00 -0.02 0.05 0.07 0.02 0.01 0.02 0.03 -0.06 -0.09 0.02 0.00 0.00 0.00 -0.01 0.00 -0.07 -0.01 0.01 -0.08 0.00 -0.00 0.00 0.01 -0.01 0.08 0.01 -0.00 0.07 -0.00 0.00 -0.01 0.04 -0.03 0.46 0.04 -0.04 0.53 -0.04 0.04 -0.51 -0.04 0.03 -0.47 0.00 -0.00 0.00 0.00 -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 0.10 0.00 -0.00 0.02 -0.01 0.01 -0.09 0.00 -0.00 0.03 -0.01 0.01 -0.09 0.00 -0.00 0.02 -0.04 0.04 -0.55 -0.01 0.01 -0.16 0.04 -0.04 0.54 0.04 -0.04 0.56 -0.01 0.01 -0.13 0.00 -0.00 0.05 -0.00 0.00 -0.01 0.03 0.04 0.01 0.01 0.01 0.02 -0.03 -0.05 0.01 0.00 0.00 0.00 0.01 -0.01 0.10 -0.01 0.01 -0.09 0.00 0.00 -0.00 0.01 -0.01 0.09 -0.01 0.01 -0.10 0.00 0.00 -0.01 -0.04 0.03 -0.51 0.03 -0.03 0.44 -0.04 0.03 -0.46 0.04 -0.04 0.53 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.19 -0.31 -0.01 -0.09 0.15 0.02 0.35 -0.00 -0.03 -0.11 -0.19 -0.00 -0.16 0.30 0.04 0.18 -0.00 -0.02 -0.19 -0.31 -0.01 -0.07 0.15 0.00 0.35 0.04 -0.01 -0.13 0.33 0.02 0.17 0.01 0.01 -0.13 -0.22 -0.01 0.02 0.04 0.00 0.02 0.03 -0.00 0.01 0.03 -0.00 0.02 0.03 0.00 -0.01 0.01 -0.10 0.01 -0.00 0.08 -0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.01 -0.01 0.08 0.05 -0.04 0.62 -0.04 0.04 -0.51 0.02 -0.02 0.20 0.01 -0.02 0.20 -0.04 0.03 -0.49 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.11 0.19 0.01 -0.18 0.22 0.03 -0.09 -0.06 0.00 -0.10 -0.17 -0.00 -0.01 -0.11 -0.01 0.28 -0.05 -0.03 0.12 0.21 -0.01 -0.42 0.11 0.05 -0.11 -0.33 -0.02 -0.24 -0.25 -0.00 0.30 -0.32 -0.03 -0.08 -0.13 -0.00 0.02 0.02 0.00 0.02 0.05 0.01 0.03 0.04 0.00 0.03 0.05 -0.00 0.03 0.04 0.00 -0.04 -0.04 0.00 0.11 -0.06 -0.01 0.11 0.18 0.00 -0.10 0.07 0.01 -0.02 -0.06 -0.00 0.04 0.04 -0.00 -0.35 -0.21 0.01 0.11 -0.50 -0.04 -0.48 -0.13 0.03 -0.03 -0.42 -0.03 0.09 0.14 0.01 -0.01 -0.02 -0.00 -0.03 -0.07 -0.01 -0.04 -0.05 -0.00 -0.03 -0.07 0.01 -0.06 0.04 0.01 0.00 -0.09 -0.01 0.09 0.07 -0.00 -0.03 0.02 0.00 -0.02 -0.11 -0.01 0.08 0.04 -0.00 -0.42 0.26 0.05 -0.24 -0.24 0.00 0.11 0.47 0.02 -0.38 -0.32 0.01 0.10 0.31 0.02 -0.07 0.05 0.01 0.01 -0.01 -0.00 0.00 0.03 -0.01 -0.03 -0.04 0.00 -0.01 0.02 0.01 0.07 -0.04 -0.01 -0.05 -0.02 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.00 -0.02 0.01 0.00 -0.01 0.05 0.00 0.62 -0.37 -0.07 -0.40 -0.21 0.02 -0.01 0.15 0.01 -0.14 -0.06 0.01 -0.00 0.45 0.03 0.04 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.01 0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.05 0.02 -0.00 -0.00 -0.05 -0.00 -0.01 -0.01 -0.00 -0.04 -0.02 0.00 -0.00 0.06 0.00 0.00 -0.00 0.00 0.45 0.25 -0.02 -0.01 -0.47 -0.03 -0.42 -0.23 0.02 0.00 0.52 0.04 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.03 -0.01 -0.02 -0.02 -0.00 -0.01 -0.03 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.05 -0.00 -0.05 -0.02 0.00 -0.01 0.01 0.00 -0.13 -0.21 -0.00 -0.06 -0.11 -0.00 0.18 0.50 0.14 0.40 0.37 0.02 0.21 0.49 -0.14 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.04 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 -0.05 -0.00 0.00 -0.05 0.00 0.00 -0.00 0.07 -0.06 0.87 -0.01 0.01 -0.08 0.22 0.12 0.10 0.01 0.06 0.24 -0.20 -0.20 0.04 0.02 -0.02 -0.00 -0.07 -0.01 0.00 -0.03 0.04 0.00 0.14 -0.08 -0.02 -0.05 0.01 0.00 -0.03 0.06 0.01 -0.04 0.02 0.00 0.27 0.18 -0.01 -0.02 0.38 0.03 -0.35 -0.16 0.02 -0.04 -0.33 -0.02 0.50 -0.30 -0.06 -0.05 0.03 0.01 0.05 -0.16 0.08 0.09 0.15 -0.04 0.12 -0.13 -0.08 0.16 -0.10 -0.02 -0.13 -0.09 0.00 0.03 0.20 0.01 0.07 -0.04 -0.01 -0.17 -0.12 0.00 0.02 0.15 0.01 -0.25 0.15 0.03 0.03 -0.01 -0.00 0.02 -0.58 -0.04 0.52 0.26 -0.02 0.02 -0.03 -0.00 -0.18 0.11 0.02 0.02 -0.01 -0.00 -0.03 0.06 -0.04 -0.03 -0.05 0.02 -0.06 0.05 0.04 0.01 -0.01 -0.00 0.05 0.02 -0.00 0.00 0.02 0.00 -0.06 0.03 0.01 -0.02 -0.01 0.00 0.00 -0.06 -0.00 -0.20 0.12 0.02 -0.26 -0.15 0.01 -0.00 -0.24 -0.02 0.22 0.12 -0.01 0.01 0.30 0.02 0.56 -0.33 -0.07 -0.06 0.04 0.01 0.14 -0.17 0.17 0.04 0.11 -0.07 0.24 -0.18 -0.15 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 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.23 -0.00 0.00 -0.06 0.27 -0.42 0.19 -0.11 -0.01 0.71 -0.10 0.38 -0.00 -0.04 0.02 0.00 -0.02 -0.04 -0.00 0.03 0.00 -0.00 -0.03 0.02 0.00 0.01 -0.02 -0.00 0.02 0.04 0.00 0.20 -0.12 -0.02 0.15 0.05 -0.01 0.03 -0.03 -0.00 0.03 -0.02 -0.00 0.02 -0.16 -0.01 -0.24 0.14 0.02 -0.04 0.03 0.00 0.41 -0.03 0.36 -0.23 -0.19 -0.13 0.53 -0.19 -0.29 -0.12 0.07 0.01 -0.03 -0.10 -0.00 0.07 0.03 -0.00 -0.11 0.07 0.01 0.00 -0.08 -0.01 0.08 0.07 -0.00 0.46 -0.27 -0.05 0.29 0.06 -0.02 0.08 -0.14 -0.02 0.19 0.01 -0.01 0.09 -0.26 -0.02 0.41 -0.24 -0.05 0.01 -0.00 -0.00 -0.20 -0.04 -0.16 0.15 0.15 0.06 -0.24 0.06 0.13 -0.05 -0.07 -0.00 0.12 0.00 -0.01 -0.04 0.15 0.01 -0.06 -0.10 -0.00 0.16 0.03 -0.01 -0.05 0.11 0.01 -0.04 -0.10 -0.00 -0.35 -0.27 0.01 -0.06 -0.48 -0.03 -0.39 -0.28 0.01 -0.07 -0.45 -0.03 -0.03 -0.08 0.00 0.01 0.01 0.00 -0.01 0.01 -0.02 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.08 -0.15 -0.00 0.24 0.21 -0.00 -0.08 -0.26 -0.01 0.06 0.11 0.00 -0.19 -0.20 0.00 0.07 0.32 0.02 -0.11 -0.17 -0.00 -0.40 -0.14 0.02 -0.09 0.27 0.03 0.28 0.04 -0.02 0.06 -0.42 -0.03 0.07 0.13 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.32 -0.19 -0.04 -0.23 0.03 0.02 0.13 -0.19 -0.02 -0.30 0.18 0.04 0.24 -0.02 -0.02 -0.14 0.18 0.02 -0.36 0.22 0.04 0.09 0.23 0.01 0.15 0.22 0.00 -0.14 -0.24 -0.01 -0.16 -0.19 -0.00 0.21 -0.13 -0.02 -0.01 0.00 0.00 -0.03 -0.03 -0.02 0.04 0.04 0.01 -0.02 -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 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.03 0.00 0.35 -0.04 -0.45 -0.42 0.41 -0.05 0.26 -0.00 0.50 0.01 0.02 0.00 0.02 -0.03 -0.00 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.04 -0.01 -0.04 0.00 0.00 -0.14 -0.22 -0.01 -0.20 0.36 0.04 0.46 -0.01 -0.04 -0.29 0.52 0.06 0.43 -0.01 -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 0.02 -0.03 -0.00 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.04 0.01 0.02 -0.00 -0.00 -0.02 -0.04 -0.00 -0.19 0.35 0.04 0.64 -0.01 -0.05 0.28 -0.52 -0.06 -0.27 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 -0.00 0.00 -0.00 -0.02 -0.04 -0.00 -0.01 0.03 0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.03 -0.00 0.03 0.00 -0.00 0.28 0.46 0.01 0.18 -0.34 -0.04 0.49 -0.01 -0.04 -0.19 0.35 0.04 -0.39 0.00 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 0.01 0.00 -0.00 -0.02 0.05 0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.00 -0.06 -0.00 0.00 -0.03 -0.04 -0.00 0.29 -0.53 -0.06 0.34 -0.00 -0.03 0.15 -0.28 -0.03 0.64 -0.01 -0.05 -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 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.08 -0.05 -0.01 -0.33 0.02 0.43 -0.55 0.56 -0.07 -0.12 -0.01 -0.24 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 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 0.01 -0.10 -0.38 0.03 0.47 0.11 -0.11 -0.00 0.37 0.01 0.68 -0.04 -0.06 -0.00 0.02 -0.03 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.04 0.00 0.00 0.41 0.68 0.02 -0.19 0.33 0.04 -0.12 -0.00 0.01 0.06 -0.11 -0.01 0.42 -0.01 -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 6 6 6 6 6 6 1 1 1 1 1 1 6 1 1 1 403.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 1 1 1 1 1 1 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 1.00783 12.00000 1.00783 1.00783 1.00783 93.07043 329.89574 1076.67377 1394.69512 0.51313 0.8548 0.07759 0.8581 -0.50889 -0.06848 0.01905 -0.10172 0.99463 asymmetric 1 0.26255 0.08045 0.06210 5.47064 1.67622 1.29400 338623.4 26.74 104.44 120.39 526.25 572.11 575.40 718.85 743.92 884.57 969.03 1006.12 1067.40 1245.11 1335.01 1443.30 1451.17 1470.94 1495.15 1546.90 1563.33 1684.41 1705.25 1715.98 1821.03 1862.99 1896.07 1961.19 2079.40 2087.30 2139.53 2163.34 2342.21 2383.52 4440.50 4590.03 4593.95 4609.48 4616.93 4625.89 4631.98 4636.99 0.128975 0.141846 0.143123 0.078887 -271.864112 -271.851240 -271.849964 -271.914200 89.010 35.861 99.984 0.000 0.000 1.377 1.202 2.981 41.003 1.202 2.981 28.595 86.606 29.900 29.009 1 0.801 1.986 7.379 2 0.806 1.976 4.677 3 0.807 1.973 4.396 4 0.912 1.728 1.593 5 0.931 1.685 1.450 6 0.933 1.682 1.441 7 1.003 1.535 1.082 8 1.017 1.508 1.030 9 1.099 1.351 0.782 10 1.154 1.254 0.663 11 1.179 1.212 0.617 12 1.222 1.143 0.547 0.146278e-26 -26.834820 -61.789458 0.109270e+18 17.038501 39.232598 0.246057e-40 -40.608965 -93.505597 1 0.150763e+02 1.178295 2.713124 2 0.384916e+01 0.585366 1.347855 3 0.333617e+01 0.523248 1.204824 4 0.714283e+00 -0.146130 -0.336476 5 0.648842e+00 -0.187861 -0.432566 6 0.644522e+00 -0.190762 -0.439247 7 0.492890e+00 -0.307250 -0.707469 8 0.472045e+00 -0.326016 -0.750680 9 0.375722e+00 -0.425133 -0.978904 10 0.330521e+00 -0.480801 -1.107086 11 0.312926e+00 -0.504558 -1.161789 12 0.286397e+00 -0.543032 -1.250377 0.183804e+04 3.264356 7.516458 1 0.155846e+02 1.192695 2.746283 2 0.438150e+01 0.641623 1.477391 3 0.387343e+01 0.588096 1.354141 4 0.137189e+01 0.137321 0.316193 5 0.131914e+01 0.120292 0.276983 6 0.131573e+01 0.119165 0.274388 7 0.120210e+01 0.079940 0.184068 8 0.118762e+01 0.074679 0.171955 9 0.112543e+01 0.051320 0.118169 10 0.109937e+01 0.041144 0.094737 11 0.108985e+01 0.037367 0.086040 12 0.107621e+01 0.031899 0.073450 0.200000e+01 0.301030 0.693147 0.750328e+08 7.875251 18.133436 0.396153e+06 5.597863 12.889557 as ts ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0818 -0.1363 -0.0059 0.1591 -39.1245 -39.4581 -47.9658 -0.6709 -0.7505 0.6395 3.0583 2.7247 -5.7830 -0.6709 -0.7505 0.6395 -204.6125 -70.6617 1.4575 -72.1261 -25.0354 -1.9778 -78.8249 -20.7681 -0.0946 0.9699 -1163.6833 -842.9100 -68.0856 -265.8162 -2.2939 -282.7936 -10.7538 11.1238 -13.7701 -350.4020 -224.5986 -158.6714 -2.1579 0.9885 -79.3010 0 -271.9930864 0.761471 0. 0.750092 2.22E-9 2.025E-6 0.1289749 0.141846 -271.8512405 -271.8499638 -271.9141998 2.2737884,2.0257303,-4.2995187,-0.4987697,-0.5579903,0.4754308 C01 [X(C7H9)] -0.0321967 -0.0536252 -0.0023393 -0.0758192 0.0570535 -0.0026567 0.0569338 -0.0170789 0.0058685 -0.0028591 0.0048166 -0.1625463 0.073772 0.066483 -0.0139286 -0.0471941 0.037439 0.0177337 -0.0219936 0.0081499 -0.1594462 -0.0722638 -0.2491987 -0.0216672 -0.1170491 -0.2512056 0.0019298 -0.0123645 0.0106444 -0.1422563 0.1867107 0.3559885 0.0012443 0.3541858 0.5605819 0.0187692 0.0024355 0.0218754 -0.1098836 -0.0607896 -0.1094673 -0.0144808 -0.2397131 -0.2679957 0.0107604 -0.0229704 -0.0013326 -0.1419501 0.0411113 -0.0654656 -0.0198389 0.0487651 0.0753609 0.0128359 -0.0119189 0.0211805 -0.1597448 0.0372962 -0.0785582 0.0043009 -0.0788263 -0.0462989 -0.0087639 0.0045899 -0.0079711 0.1638803 0.0322712 0.0489136 0.0135618 0.0549126 -0.0858255 -0.0216061 0.013231 -0.0198978 0.1577509 -0.0717261 0.0244064 0.0192897 -0.0041271 0.0993114 -0.0039588 0.0180124 -0.0056209 0.1590053 0.054369 0.0602756 0.0126506 0.0886295 -0.0227433 -0.0199207 0.0139125 -0.0159188 0.1580626 -0.1076084 -0.0174179 0.0192129 -0.0233865 0.0492632 -0.0058522 0.0189781 -0.0062953 0.1585781 -0.0725394 -0.1905807 -0.0008832 -0.1884398 -0.2772303 -0.0082717 -0.0023911 -0.0106348 0.0757995 0.066082 0.1419453 0.0069476 0.1500641 0.2239865 0.0068433 0.0035693 0.0017086 -0.0001082 -0.0087794 -0.0345599 0.0761186 -0.0415964 -0.0028122 -0.0172042 0.0706898 -0.017885 -0.0242903 -0.0384358 0.0321688 -0.0137014 0.0360036 -0.0703762 0.0069538 -0.0116282 0.0069927 0.0785134 0.0163494 -0.0419864 -0.0661696 -0.0491621 -0.0043763 0.003883 -0.0592927 0.0101882 -0.0513644 114.7581821|16.640844|132.1090218|-2.9445618|3.7059257|61.6618495 0.000002833 -0.000001679 -0.000000053 0.000002841 0.000000162 -0.000000396 0.000001254 0.000001187 -0.000000368 -0.000000212 0.000000208 -0.000000017 -0.000000433 -0.000001723 0.000000373 0.000001301 -0.000002671 0.000000299 0.000004124 -0.000002474 -0.000000070 0.000004137 0.000000897 -0.000000725 0.000001271 0.000002660 -0.000000636 -0.000001624 -0.000002406 0.000000672 0.000001251 -0.000004141 0.000000609 -0.000002010 0.000001152 0.000000177 -0.000004311 0.000003004 0.000000279 -0.000003650 0.000002940 -0.000000024 -0.000003957 0.000000920 0.000000333 -0.000002816 0.000001965 -0.000000455 84.0749 AuxInfo=1/0/N:13,1,2,6,3,5,4,12/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2/rA:16nC3C3C3C3C3C3HHHHHH2CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;s13;s13;s13;/rC:.6151,-1.3109,-.048;2.0037,-1.3357,-.1573;2.7285,-.1428,-.1301;2.034,1.0455,.007;.6563,1.0992,.1171;-.059,-.0994,.0888;.0562,-2.239,-.0698;2.5229,-2.2816,-.2636;3.81,-.1524,-.2145;.1399,2.0474,.2231;-1.1399,-.0863,.1732;2.7464,2.2301,.0344;3.4013,3.3397,.0547;4.0769,3.2929,-.7958;2.6472,4.1172,-.0415;3.9158,3.3586,1.0121;