Gaussian 16 GINC-DEV4 QSB14101 benzene ES64L-G16RevC.01 13-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM062X GenECP FOpt #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 72.0642 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-3.3072,.2863,.0001;-1.9147,.2863,.0005;-1.2185,1.4921,0;-1.9146,2.6981,-.001;-3.3071,2.6981,-.0015;-4.0034,1.4922,-.0009;-3.8491,-.6522,.0005;-1.373,-.6523,.0013;-.1347,1.4921,.0003;-1.3727,3.6365,-.0015;-3.8489,3.6367,-.0023;-5.0871,1.4923,-.0013; g16 Output=PhH_s.log nprocshared=40 mem=80GB chk=PhH_s #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/18=20,19=15,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2101,71=1,72=12,74=-55/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2105,71=1,72=12,74=-55,82=7/1,2,3 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 1/18=20,19=15,26=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 benzene 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 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 0 0 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 7 3 8 4 9 5 10 6 11 12 1.3925 1.3924 1.0837 1.3924 1.0837 1.3925 1.0837 1.3924 1.0837 1.3925 1.0837 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 119.9988 119.9961 120.0051 119.9992 119.9951 120.0057 120.002 120.003 119.995 119.9988 119.9973 120.0038 119.9992 120.0026 119.9982 120.002 120.0024 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 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 6 6 6 6 3 8 3 8 5 12 5 12 4 9 4 9 5 10 5 10 6 11 6 11 1 12 1 12 0.0007 -179.9998 -179.9995 0.0 0.0003 -179.9998 -179.9995 0.0004 -0.0012 -179.9994 179.9993 0.0011 0.0008 -179.999 179.9989 -0.0009 0.0002 179.9997 -180.0 -0.0005 -0.0008 179.9993 179.9998 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.02188 0.02188 0.02188 0.02188 0.02189 0.02189 0.02189 0.02189 0.02189 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.22000 0.22000 0.22000 0.35548 0.35548 0.35549 0.35549 0.35549 0.35549 0.42459 0.42462 0.46884 0.46892 0.46896 0.46903 Linear search 1 2 0.00004254 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.63151 2.63125 2.04793 2.63123 2.04793 2.63146 2.04794 2.63130 2.04793 2.63144 2.04793 2.04794 2.09437 2.09433 2.09448 2.09438 2.09431 2.09449 2.09443 2.09445 2.09431 2.09437 2.09435 2.09446 2.09438 2.09444 2.09436 2.09443 2.09444 2.09432 0.00001 -3.14159 -3.14158 0.00000 0.00000 -3.14159 -3.14158 0.00001 -0.00002 -3.14158 3.14158 0.00002 0.00001 -3.14158 3.14157 -0.00002 0.00000 3.14159 -3.14159 -0.00001 -0.00001 3.14158 3.14159 -0.00000 -0.00007 -0.00003 0.00001 -0.00002 0.00001 -0.00007 0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00006 0.00004 -0.00004 0.00003 -0.00016 0.00004 -0.00004 0.00004 -0.00015 0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00003 0.00000 0.00005 -0.00005 -0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00015 -0.00006 0.00004 -0.00004 0.00003 -0.00016 0.00004 -0.00004 0.00004 -0.00015 0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00003 0.00000 0.00005 -0.00005 -0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 2.63136 2.63119 2.04797 2.63119 2.04797 2.63130 2.04798 2.63126 2.04797 2.63129 2.04797 2.04798 2.09438 2.09435 2.09446 2.09438 2.09434 2.09447 2.09443 2.09441 2.09434 2.09438 2.09440 2.09441 2.09438 2.09441 2.09440 2.09443 2.09441 2.09435 -0.00000 3.14159 -3.14159 -0.00000 -0.00000 -3.14159 3.14159 -0.00000 0.00001 -3.14159 -3.14158 0.00000 -0.00000 3.14159 -3.14159 0.00001 -0.00000 -3.14158 3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000018 0.000104 0.000043 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.013590e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 7 3 8 4 9 5 10 6 11 12 1.3925 1.3924 1.0837 1.3924 1.0837 1.3925 1.0837 1.3924 1.0837 1.3925 1.0837 1.0837 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 119.9988 119.9961 120.0051 119.9992 119.9951 120.0057 120.002 120.003 119.995 119.9988 119.9973 120.0038 119.9992 120.0026 119.9982 120.002 120.0024 119.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 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 6 6 6 3 8 3 8 5 12 5 12 4 9 4 9 5 10 5 10 6 11 6 11 1 12 1 0.0007 180.0002 -179.9995 0.0 0.0003 -179.9998 180.0005 0.0004 -0.0012 -179.9994 -180.0007 0.0011 0.0008 180.001 -180.0011 -0.0009 0.0002 -180.0003 180.0 -0.0005 -0.0008 -180.0007 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 7 8 9 10 11 12 1 2 3 4 5 6 6-311++G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 12 12 12 1.00e+00 60 F C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-3.3072,.2863,.0001;-1.9147,.2863,.0005;-1.2185,1.4921,0;-1.9146,2.6981,-.001;-3.3071,2.6981,-.0015;-4.0034,1.4922,-.0009;-3.8491,-.6522,.0005;-1.373,-.6523,.0013;-.1347,1.4921,.0003;-1.3727,3.6365,-.0015;-3.8489,3.6367,-.0023;-5.0871,1.4923,-.0013; 0.000000 1.392535 0.000000 2.411805 1.392389 0.000000 2.784934 2.411813 1.392506 0.000000 2.411814 2.784930 2.411808 1.392426 0.000000 1.392397 2.411808 2.784886 2.411804 1.392497 0.000000 1.083717 2.150007 3.393831 3.868651 3.393911 2.149979 0.000000 2.149999 1.083720 2.149980 3.393919 3.868650 3.393832 2.476109 0.000000 3.393908 2.149955 1.083724 2.149976 3.393840 3.868610 4.288863 2.476253 0.000000 3.868651 3.393841 2.149995 1.083717 2.149991 3.393900 4.952368 4.288879 2.476101 0.000000 3.393851 3.868650 3.393900 2.149981 1.083720 2.149998 4.288881 4.952370 4.288858 2.476250 0.000000 2.149956 3.393907 3.868610 3.393840 2.149974 1.083724 2.476241 4.288857 4.952334 4.288865 2.476117 0.000000 5.7208547 5.7208034 2.8604145 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-3.3072,.2863,.0001;-1.9147,.2863,.0005;-1.2185,1.4921,0;-1.9146,2.6981,-.001;-3.3071,2.6981,-.0015;-4.0034,1.4922,-.0009;-3.8491,-.6522,.0005;-1.373,-.6523,.0013;-.1347,1.4921,.0003;-1.3727,3.6365,-.0015;-3.8489,3.6367,-.0023;-5.0871,1.4923,-.0013; 0.000000 1.392535 0.000000 2.411805 1.392389 0.000000 2.784934 2.411813 1.392506 0.000000 2.411814 2.784930 2.411808 1.392426 0.000000 1.392397 2.411808 2.784886 2.411804 1.392497 0.000000 1.083717 2.150007 3.393831 3.868651 3.393911 2.149979 0.000000 2.149999 1.083720 2.149980 3.393919 3.868650 3.393832 2.476109 0.000000 3.393908 2.149955 1.083724 2.149976 3.393840 3.868610 4.288863 2.476253 0.000000 3.868651 3.393841 2.149995 1.083717 2.149991 3.393900 4.952368 4.288879 2.476101 0.000000 3.393851 3.868650 3.393900 2.149981 1.083720 2.149998 4.288881 4.952370 4.288858 2.476250 0.000000 2.149956 3.393907 3.868610 3.393840 2.149974 1.083724 2.476241 4.288857 4.952334 4.288865 2.476117 0.000000 5.7208547 5.7208034 2.8604145 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= 180 180 180 180 180 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -232.034127146025 -232.120351813842 -0.086224667817 -232.198798349380 -0.078446535538 -232.200282474713 -0.001484125333 -232.200300914751 -0.000018440039 -232.200301114675 -0.000000199923 -232.200301116382 -0.000000001707 -232.200301116409 -0.000000000027 -232.200301116428 -0.000000000019 -232.200301116 9 2.312100691349e+02 -9.458888640363e+02 2.786835169898e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10621436625 LenY= 10621403784 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. (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) PT348.300S 2026-03-13T20:05:28.000 -10.54550 -0.96422 -0.84665 -0.84665 -0.68909 -0.68909 -0.60410 -0.53549 -0.51697 -0.49149 -0.49149 -0.44354 -0.40554 -0.40552 -0.31217 -0.31216 0.00122 0.01500 0.01500 0.01546 0.01547 0.03588 0.03588 0.06368 0.06726 0.08535 0.09531 0.09532 0.10689 0.13131 0.13132 0.13344 0.13662 0.13662 0.14411 0.14411 0.14931 0.15995 0.15996 0.16365 0.16365 0.17033 0.19987 0.19988 0.22645 0.22646 0.22778 0.24550 0.25926 0.27520 0.30685 0.30686 0.32230 0.32230 0.34756 0.38880 0.38881 0.38905 0.38906 0.47921 0.49830 0.55676 0.58362 0.58541 0.58542 0.60123 0.60124 0.60298 0.60428 0.60428 0.64268 0.65414 0.65415 0.71525 0.77216 0.77217 0.77606 0.77607 0.81929 0.86617 0.86804 0.86804 0.91149 0.91600 0.91600 0.92645 0.94459 0.94460 0.99029 1.05139 1.05140 1.06339 1.13392 1.13393 1.19632 1.19633 1.34232 1.34926 1.49837 1.56018 1.56068 1.56068 1.61452 1.61471 1.61471 1.68377 1.68378 1.70157 1.70158 1.75133 1.80920 1.80921 1.85597 1.85599 1.88730 1.96475 1.96478 1.97793 1.97793 2.00342 2.02422 2.05571 2.05572 2.10979 2.10981 2.35272 2.36929 2.43280 2.44444 2.44445 2.50312 2.50313 2.64640 2.64644 2.68498 2.70376 2.71682 2.73673 2.73674 2.76525 2.76526 2.80299 2.85217 2.85217 2.93236 2.95217 2.95217 2.99392 2.99394 3.13821 3.17943 3.40541 3.40545 3.53983 3.53986 3.55329 3.71332 4.03800 4.03800 4.12858 4.18958 4.18958 4.86273 23.67532 24.05475 24.05482 24.17505 24.17513 24.28365 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.210752 -0.210748 -0.210807 -0.210751 -0.210752 -0.210806 0.210767 0.210768 0.210773 0.210767 0.210768 0.210773 -0.00000 4.56609293e-07 -7.12068438e-07 -6.43085769e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 -0.0000 0.0000 -31.3590 -31.3599 -40.6287 0.0001 0.0030 -0.0060 3.0902 3.0893 -6.1795 0.0001 0.0030 -0.0060 245.6267 -140.3860 0.0599 81.8780 -46.7919 0.0001 106.0778 -60.6255 -0.0024 0.0199 -1549.9695 -686.3278 -49.6777 366.5071 -0.0841 366.5359 0.0752 -0.2029 0.1823 -372.7130 -341.9343 -155.4401 -0.0250 0.0051 158.2876 0 -232.2003011 5.826E-9 3.165E-5 2.2974628,2.2968363,-4.5942991,0.0000526,0.0021964,-0.00443 C01 [X(C6H6)] 0.0000005 -0.0000007 -0.0000064 0.000065316 0.000033636 -0.000000426 -0.000068200 0.000023503 0.000000987 -0.000062232 0.000053371 -0.000002792 0.000017800 -0.000081069 0.000000329 -0.000013880 -0.000070491 0.000001503 0.000061747 0.000040940 -0.000000268 -0.000009526 -0.000010328 0.000000228 0.000009826 -0.000008194 0.000000354 0.000013429 -0.000005366 0.000000885 0.000000389 0.000015397 -0.000000020 -0.000001230 0.000013142 -0.000000558 -0.000013438 -0.000004542 -0.000000222 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-3.3072,.2863,.0001;-1.9147,.2863,.0005;-1.2185,1.4921,0;-1.9146,2.6981,-.001;-3.3071,2.6981,-.0015;-4.0034,1.4922,-.0009;-3.8491,-.6522,.0005;-1.373,-.6523,.0013;-.1347,1.4921,.0003;-1.3727,3.6365,-.0015;-3.8489,3.6367,-.0023;-5.0871,1.4923,-.0013; Gaussian 16 GINC-DEV4 QSB14101 benzene ES64L-G16RevC.01 RM062X GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12nC0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;/rC:-3.3072,.2863,.0001;-1.9147,.2863,.0005;-1.2185,1.4921,0;-1.9146,2.6981,-.001;-3.3071,2.6981,-.0015;-4.0034,1.4922,-.0009;-3.8491,-.6522,.0005;-1.373,-.6523,.0013;-.1347,1.4921,.0003;-1.3727,3.6365,-.0015;-3.8489,3.6367,-.0023;-5.0871,1.4923,-.0013; benzene Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 12 1 1 1 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 0 0 0 0 0 0 1 1 1 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 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "PhH_s.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 7 3 8 4 9 5 10 6 11 12 1.3925 1.3924 1.0837 1.3924 1.0837 1.3925 1.0837 1.3924 1.0837 1.3925 1.0837 1.0837 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 119.9988 119.9961 120.0051 119.9992 119.9951 120.0057 120.002 120.003 119.995 119.9988 119.9973 120.0038 119.9992 120.0026 119.9982 120.002 120.0024 119.9956 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 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 6 6 6 6 3 8 3 8 5 12 5 12 4 9 4 9 5 10 5 10 6 11 6 11 1 12 1 12 0.0007 -179.9998 -179.9995 0.0 0.0003 -179.9998 -179.9995 0.0004 -0.0012 -179.9994 179.9993 0.0011 0.0008 -179.999 179.9989 -0.0009 0.0002 179.9997 -180.0 -0.0005 -0.0008 179.9993 179.9998 -0.0002 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. 0.01730 0.01745 0.01883 0.02448 0.02458 0.02649 0.02892 0.02893 0.02928 0.10605 0.11055 0.11124 0.11990 0.12466 0.12520 0.19101 0.19265 0.19271 0.27181 0.36179 0.36204 0.36431 0.36465 0.36473 0.36616 0.42334 0.42359 0.48178 0.48208 0.52161 Angle between quadratic step and forces= 32.71 degrees. 1 2 0.00004779 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.63151 2.63125 2.04793 2.63123 2.04793 2.63146 2.04794 2.63130 2.04793 2.63144 2.04793 2.04794 2.09437 2.09433 2.09448 2.09438 2.09431 2.09449 2.09443 2.09445 2.09431 2.09437 2.09435 2.09446 2.09438 2.09444 2.09436 2.09443 2.09444 2.09432 0.00001 -3.14159 -3.14158 0.00000 0.00000 -3.14159 -3.14158 0.00001 -0.00002 -3.14158 3.14158 0.00002 0.00001 -3.14158 3.14157 -0.00002 0.00000 3.14159 -3.14159 -0.00001 -0.00001 3.14158 3.14159 -0.00000 -0.00007 -0.00003 0.00001 -0.00002 0.00001 -0.00007 0.00001 -0.00002 0.00001 -0.00007 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00004 0.00002 0.00003 -0.00020 0.00004 0.00002 0.00004 -0.00019 0.00003 0.00004 0.00000 0.00005 -0.00005 -0.00000 0.00006 -0.00006 0.00000 -0.00007 0.00007 0.00000 0.00009 -0.00009 -0.00000 -0.00007 0.00007 0.00000 -0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00019 0.00000 0.00004 0.00002 0.00003 -0.00020 0.00004 0.00002 0.00004 -0.00019 0.00003 0.00004 0.00000 0.00005 -0.00005 -0.00000 0.00006 -0.00006 0.00000 -0.00007 0.00007 0.00000 0.00009 -0.00009 -0.00000 -0.00007 0.00007 0.00000 -0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 2.63132 2.63125 2.04797 2.63125 2.04797 2.63125 2.04798 2.63132 2.04797 2.63125 2.04797 2.04798 2.09438 2.09437 2.09443 2.09438 2.09437 2.09444 2.09443 2.09438 2.09438 2.09438 2.09443 2.09437 2.09438 2.09437 2.09444 2.09443 2.09438 2.09438 0.00000 3.14159 -3.14159 -0.00000 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000018 0.000118 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.370197e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 4 4 5 5 6 2 6 7 3 8 4 9 5 10 6 11 12 1.3925 1.3924 1.0837 1.3924 1.0837 1.3925 1.0837 1.3924 1.0837 1.3925 1.0837 1.0837 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 119.9988 119.9961 120.0051 119.9992 119.9951 120.0057 120.002 120.003 119.995 119.9988 119.9973 120.0038 119.9992 120.0026 119.9982 120.002 120.0024 119.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 10 10 4 4 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 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 6 6 6 3 8 3 8 5 12 5 12 4 9 4 9 5 10 5 10 6 11 6 11 1 12 1 0.0007 180.0002 -179.9995 0.0 0.0003 -179.9998 180.0005 0.0004 -0.0012 -179.9994 -180.0007 0.0011 0.0008 -179.999 179.9989 -0.0009 0.0002 -180.0003 180.0 -0.0005 -0.0008 179.9993 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.392535 0.000000 2.411805 1.392389 0.000000 2.784934 2.411813 1.392506 0.000000 2.411814 2.784930 2.411808 1.392426 0.000000 1.392397 2.411808 2.784886 2.411804 1.392497 0.000000 1.083717 2.150007 3.393831 3.868651 3.393911 2.149979 0.000000 2.149999 1.083720 2.149980 3.393919 3.868650 3.393832 2.476109 0.000000 3.393908 2.149955 1.083724 2.149976 3.393840 3.868610 4.288863 2.476253 0.000000 3.868651 3.393841 2.149995 1.083717 2.149991 3.393900 4.952368 4.288879 2.476101 0.000000 3.393851 3.868650 3.393900 2.149981 1.083720 2.149998 4.288881 4.952370 4.288858 2.476250 0.000000 2.149956 3.393907 3.868610 3.393840 2.149974 1.083724 2.476241 4.288857 4.952334 4.288865 2.476117 0.000000 5.7208547 5.7208034 2.8604145 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. 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= 180 180 180 180 180 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -232.200301116427 -232.200301116 1 2.312100692233e+02 -9.458888655314e+02 2.786835183966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10621436625 LenY= 10621403784 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3703 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=156193268. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 10737418240 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 8.24D-15 2.56D-09 XBig12= 5.58D+01 4.25D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.24D-15 2.56D-09 XBig12= 5.09D+00 5.42D-01. 36 vectors produced by pass 2 Test12= 8.24D-15 2.56D-09 XBig12= 5.05D-02 4.77D-02. 36 vectors produced by pass 3 Test12= 8.24D-15 2.56D-09 XBig12= 2.63D-04 2.93D-03. 36 vectors produced by pass 4 Test12= 8.24D-15 2.56D-09 XBig12= 8.90D-07 1.89D-04. 36 vectors produced by pass 5 Test12= 8.24D-15 2.56D-09 XBig12= 2.53D-09 1.10D-05. 21 vectors produced by pass 6 Test12= 8.24D-15 2.56D-09 XBig12= 9.56D-12 6.54D-07. 3 vectors produced by pass 7 Test12= 8.24D-15 2.56D-09 XBig12= 2.57D-14 4.93D-08. 1 vectors produced by pass 8 Test12= 8.24D-15 2.56D-09 XBig12= 6.98D-17 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 241 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.705 0.000 89.856 0.014 -0.027 47.008 99.604 0.000 99.607 0.016 -0.031 51.398 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) PT2103.500S 2026-03-13T20:06:24.000 -10.54550 -0.96422 -0.84665 -0.84665 -0.68909 -0.68909 -0.60410 -0.53549 -0.51697 -0.49149 -0.49149 -0.44354 -0.40554 -0.40552 -0.31217 -0.31216 0.00122 0.01500 0.01500 0.01546 0.01547 0.03588 0.03588 0.06368 0.06726 0.08535 0.09531 0.09532 0.10689 0.13131 0.13132 0.13344 0.13662 0.13662 0.14411 0.14411 0.14931 0.15995 0.15996 0.16365 0.16365 0.17033 0.19987 0.19988 0.22645 0.22646 0.22778 0.24550 0.25926 0.27520 0.30685 0.30686 0.32230 0.32230 0.34756 0.38880 0.38881 0.38905 0.38906 0.47921 0.49830 0.55676 0.58362 0.58541 0.58542 0.60123 0.60124 0.60298 0.60428 0.60428 0.64268 0.65414 0.65415 0.71525 0.77216 0.77217 0.77606 0.77607 0.81929 0.86617 0.86804 0.86804 0.91149 0.91600 0.91600 0.92645 0.94459 0.94460 0.99029 1.05139 1.05140 1.06339 1.13392 1.13393 1.19632 1.19633 1.34232 1.34926 1.49837 1.56018 1.56068 1.56068 1.61452 1.61471 1.61471 1.68377 1.68378 1.70157 1.70158 1.75133 1.80920 1.80921 1.85597 1.85599 1.88730 1.96475 1.96478 1.97793 1.97793 2.00342 2.02422 2.05571 2.05572 2.10979 2.10981 2.35272 2.36929 2.43280 2.44444 2.44445 2.50312 2.50313 2.64640 2.64644 2.68498 2.70376 2.71682 2.73673 2.73674 2.76525 2.76526 2.80299 2.85217 2.85217 2.93236 2.95217 2.95217 2.99392 2.99394 3.13821 3.17943 3.40541 3.40545 3.53983 3.53986 3.55329 3.71332 4.03800 4.03800 4.12858 4.18958 4.18958 4.86273 23.67532 24.05475 24.05482 24.17505 24.17513 24.28365 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C H H H H H H -0.210752 -0.210748 -0.210807 -0.210751 -0.210752 -0.210806 0.210767 0.210768 0.210773 0.210767 0.210768 0.210773 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.000015 0.000020 -0.000034 0.000017 0.000016 -0.000034 0.00000 6.96315624e-07 -8.24860578e-07 -6.42950835e-06 8.97050032e+01 6.77545446e-05 8.98562027e+01 1.36328012e-02 -2.74097445e-02 4.70084044e+01 -12.0834 -4.1614 -0.0003 -0.0002 0.0003 30.2895 408.8407 409.5446 617.1099 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 408.8407 409.5446 617.1099 617.5388 691.6447 721.9931 878.4488 881.6962 1008.1133 1010.7262 1013.6963 1025.9035 1037.6615 1068.8563 1069.9012 1163.7597 1194.6462 1197.0018 1325.8500 1376.3516 1517.8200 1519.0859 1664.3987 1664.5086 3196.3080 3205.3233 3206.4835 3219.5714 3220.6211 3229.3609 2.8433 2.8571 6.0453 6.0619 1.0849 3.4385 1.2477 1.2477 1.3815 1.3781 6.5148 6.0000 1.2742 1.6384 1.6466 1.1226 1.1192 1.1206 5.4152 1.2477 2.1068 2.0928 5.7085 5.7596 1.0845 1.0886 1.0886 1.0960 1.0960 1.1002 0.2800 0.2823 1.3564 1.3620 0.3058 1.0561 0.5673 0.5715 0.8272 0.8295 3.9443 3.7206 0.8084 1.1028 1.1105 0.8958 0.9411 0.9460 5.6086 1.3925 2.8596 2.8455 9.3173 9.4020 6.5281 6.5896 6.5945 6.6938 6.6980 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