Gaussian 16 GINC-NODE033 QSB14101 benzyl radical ES64L-G16RevC.01 5-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP FOpt #pnosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0C0H0H0/rB:;;;;;;;;;;;;;/rC:-.6065,1.21,-.0607;.7965,1.2024,-.056;1.4898,2.4221,-.0566;.7897,3.6341,.014;-.6094,3.6335,.055;-1.3078,2.4212,.0099;-1.1437,.2864,-.1173;2.5585,2.427,-.1101;1.325,4.5603,.0355;-1.1442,4.5581,.1184;-2.3777,2.4194,.0283;1.5617,-.1205,-.246;1.0254,-1.0439,-.3135;2.6298,-.1162,-.3104; g16 Output=Bn_rad_d.log nprocshared=8 mem=32GB chk=Bn_rad_d #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 benzyl radical 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 1 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 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 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 12 2 6 7 3 12 4 8 5 9 6 10 11 13 14 1.403 1.4014 1.07 1.403 1.54 1.4014 1.07 1.3998 1.07 1.3998 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 14 120.3306 119.8346 119.8349 119.301 120.0781 120.0781 120.3305 119.8346 119.8349 120.03 119.9851 119.9848 119.8756 120.0621 120.0621 120.03 119.9851 119.9848 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 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 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 3 12 3 12 5 11 5 11 4 8 4 8 13 14 13 14 5 9 5 9 6 10 6 10 1 11 1 11 -3.5941 -175.1525 176.4778 4.9194 1.451 -178.6179 -178.6209 1.3102 3.5941 -176.4778 175.1525 -4.9194 -4.2538 175.7462 -175.7462 4.2538 -1.451 178.6179 178.6209 -1.3102 -0.7269 179.4114 179.2042 -0.6574 0.7269 -179.2042 -179.4114 0.6574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01271 0.01926 0.02061 0.02064 0.02073 0.02075 0.02084 0.02086 0.02091 0.02167 0.02548 0.13261 0.15859 0.16000 0.16000 0.16000 0.16000 0.16023 0.21708 0.22000 0.22123 0.25000 0.31531 0.37134 0.37180 0.37230 0.37230 0.37230 0.37260 0.37913 0.41197 0.42513 0.45176 0.45610 0.45873 0.48831 -3.49368788e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.68092 2.61337 2.04966 2.68097 2.66540 2.61332 2.04967 2.64078 2.04813 2.64077 2.04674 2.04812 2.04430 2.04430 2.11117 2.07430 2.09771 2.05258 2.11538 2.11522 2.11123 2.07421 2.09774 2.10183 2.08976 2.09160 2.08768 2.09773 2.09778 2.10187 2.08972 2.09159 2.10911 2.10892 2.06516 0.00014 -3.14144 3.14148 -0.00010 -0.00008 3.14158 -3.14141 0.00025 -0.00015 3.14147 3.14143 -0.00014 -0.00021 3.14146 3.14140 -0.00012 0.00009 3.14140 -3.14153 -0.00022 -0.00002 3.14135 -3.14133 0.00004 0.00001 3.14154 -3.14135 0.00017 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 2.68092 2.61337 2.04966 2.68098 2.66539 2.61332 2.04967 2.64078 2.04813 2.64077 2.04674 2.04812 2.04430 2.04430 2.11117 2.07429 2.09773 2.05258 2.11538 2.11522 2.11123 2.07420 2.09776 2.10183 2.08976 2.09159 2.08768 2.09773 2.09778 2.10188 2.08973 2.09158 2.10910 2.10890 2.06518 0.00013 -3.14143 3.14147 -0.00009 -0.00007 3.14159 -3.14141 0.00025 -0.00013 3.14148 3.14143 -0.00015 -0.00023 3.14147 3.14140 -0.00009 0.00008 3.14140 -3.14153 -0.00021 -0.00002 3.14135 -3.14133 0.00004 0.00001 3.14154 -3.14136 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000024 0.000007 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.249495e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 12 2 6 7 3 12 4 8 5 9 6 10 11 13 14 1.4187 1.3829 1.0846 1.4187 1.4105 1.3829 1.0846 1.3974 1.0838 1.3974 1.0831 1.0838 1.0818 1.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 14 120.9614 118.8485 120.1901 117.6044 121.2023 121.1932 120.9647 118.8435 120.1918 120.4257 119.7342 119.8401 119.6152 120.1908 120.1939 120.4285 119.7324 119.8391 120.8431 120.832 118.3249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 6 6 7 7 2 2 7 7 1 1 12 12 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 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 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 3 12 3 12 5 11 5 11 4 8 4 8 13 14 13 14 5 9 5 9 6 10 6 10 1 11 1 0.0081 -179.9911 179.9934 -0.0057 -0.0044 179.9996 -179.9896 0.0144 -0.0083 179.9928 179.9909 -0.008 -0.012 179.9924 179.9889 -0.0067 0.005 179.9888 -179.9962 -0.0124 -0.001 179.9861 -179.9848 0.0023 0.0008 179.9968 -179.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 1 2 3 4 5 6 12 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 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 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 14 14 14 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 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0C0H0H0/rB:;;;;;;;;;;;;;/rC:-.6065,1.21,-.0607;.7965,1.2023,-.056;1.4898,2.4221,-.0566;.7897,3.6341,.014;-.6094,3.6335,.055;-1.3078,2.4212,.0099;-1.1437,.2864,-.1173;2.5584,2.4269,-.1101;1.325,4.5603,.0355;-1.1442,4.5581,.1184;-2.3777,2.4194,.0283;1.5617,-.1205,-.246;1.0254,-1.0439,-.3135;2.6298,-.1162,-.3104; 0.000000 1.403016 0.000000 2.421491 1.403016 0.000000 2.798414 2.432731 1.401401 0.000000 2.426260 2.810599 2.426260 1.399779 0.000000 1.401401 2.432731 2.798414 2.422968 1.399779 0.000000 1.070000 2.146408 3.391204 3.868141 3.393892 2.144955 0.000000 3.391204 2.146408 1.070000 2.144955 3.393892 3.868141 4.276442 0.000000 3.868396 3.400537 2.146543 1.070000 2.145078 3.392352 4.938060 2.468579 0.000000 3.395747 3.880448 3.395747 2.145894 1.070000 2.145894 4.278268 4.278268 2.470562 0.000000 2.146543 3.400537 3.868396 3.392352 2.145078 1.070000 2.468579 4.938060 4.277050 2.470562 0.000000 2.550646 1.540000 2.550646 3.841909 4.347078 3.841909 2.738864 2.738864 4.695242 5.417035 4.695242 0.000000 2.794103 2.272510 3.506387 4.695324 4.968549 4.189940 2.552041 3.799792 5.623057 6.022972 4.867457 1.070000 0.000000 3.506387 2.272510 2.794103 4.189940 4.968549 4.695324 3.799792 2.552041 4.867457 6.022972 5.623057 1.070000 1.853294 0.000000 5.5756164 2.6013676 1.7746603 -10.54798 -10.54683 -0.96627 -0.86801 -0.84816 -0.77046 -0.69693 -0.67083 -0.59493 -0.53857 -0.53634 -0.49574 -0.48306 -0.47733 -0.45082 -0.40865 -0.40857 -0.35236 -0.31533 -0.24568 0.00022 0.01039 0.01221 0.01330 0.02484 0.03156 0.03174 0.05649 0.06195 0.06551 0.07320 0.09160 0.09462 0.10813 0.12095 0.12295 0.13027 0.13537 0.13651 0.13800 0.14073 0.14398 0.15215 0.15554 0.15805 0.16523 0.17670 0.18164 0.18231 0.18947 0.20025 0.21986 0.22063 0.22297 0.23279 0.24392 0.24873 0.26134 0.27140 0.28724 0.29226 0.30806 0.31668 0.31963 0.33997 0.34837 0.38788 0.38982 0.39653 0.40986 0.48323 0.50370 0.54739 0.55963 0.56918 0.57773 0.58610 0.59000 0.59810 0.60033 0.60362 0.63341 0.64311 0.65020 0.67520 0.68860 0.72794 0.74696 0.75577 0.77049 0.77151 0.78774 0.81950 0.84582 0.86039 0.88537 0.89563 0.90658 0.92017 0.93442 0.93641 0.94292 0.95304 0.96887 0.99953 1.05070 1.08809 1.10259 1.12088 1.13712 1.14391 1.18430 1.20275 1.35136 1.37766 1.48381 1.50078 1.51104 1.53661 1.55409 1.57045 1.60081 1.60740 1.61304 1.66190 1.67614 1.68930 1.70414 1.70592 1.78146 1.81394 1.83723 1.86188 1.87006 1.87896 1.90704 1.93357 1.95260 1.95927 1.97668 1.98903 2.04104 2.04948 2.10329 2.11681 2.13661 2.15423 2.21746 2.34054 2.35639 2.37109 2.45532 2.50619 2.51021 2.52727 2.61516 2.62074 2.65202 2.69444 2.71216 2.72151 2.73407 2.74930 2.76176 2.77350 2.77941 2.78754 2.79640 2.85214 2.88649 2.90698 2.94866 2.97067 2.99061 3.06772 3.13179 3.21400 3.21528 3.39435 3.41157 3.54001 3.55924 3.66117 3.70542 3.83560 4.06231 4.10019 4.18689 4.20460 4.32578 4.84112 23.68764 23.93290 24.02893 24.05085 24.13814 24.15834 24.24776 -10.56752 -10.55327 -10.54890 -10.54882 -10.54755 -10.54755 -10.54610 -0.96410 -0.86038 -0.84667 -0.74391 -0.69567 -0.66499 -0.59132 -0.53485 -0.53329 -0.49463 -0.47812 -0.47011 -0.44264 -0.40798 -0.40395 -0.32208 -0.30956 -0.05298 0.00011 0.01334 0.01363 0.01412 0.02856 0.03380 0.03382 0.05767 0.06533 0.06821 0.07319 0.09373 0.09945 0.10395 0.12141 0.12223 0.12300 0.12751 0.13615 0.13953 0.13970 0.14403 0.14917 0.15604 0.15706 0.16186 0.17605 0.18086 0.18249 0.18832 0.19139 0.21343 0.22134 0.22624 0.23224 0.24050 0.24468 0.25757 0.26853 0.29158 0.29593 0.31315 0.31795 0.32111 0.34207 0.35290 0.38835 0.39073 0.40091 0.41269 0.48316 0.50547 0.55331 0.56549 0.57436 0.58702 0.59093 0.59533 0.60030 0.60326 0.60500 0.64167 0.64944 0.65094 0.67354 0.69242 0.72930 0.74580 0.76002 0.77430 0.77635 0.79788 0.82324 0.84628 0.86602 0.88508 0.89679 0.90685 0.91960 0.93580 0.94524 0.94635 0.95807 0.96916 1.00405 1.05325 1.09034 1.10967 1.13156 1.14765 1.14977 1.19148 1.20622 1.35560 1.38210 1.48876 1.51658 1.51889 1.54464 1.55865 1.57340 1.60885 1.61343 1.61539 1.67015 1.68069 1.69186 1.70600 1.71226 1.78358 1.81577 1.85528 1.86523 1.88524 1.88700 1.91628 1.93969 1.95603 1.96300 1.97866 1.98966 2.05107 2.05608 2.11224 2.12014 2.13789 2.16073 2.23885 2.34596 2.36195 2.37584 2.45710 2.50699 2.51229 2.53095 2.62725 2.63018 2.65432 2.69965 2.71894 2.72677 2.73477 2.75526 2.76259 2.77871 2.78578 2.80351 2.81753 2.85575 2.90560 2.91938 2.95373 2.97583 2.99330 3.07987 3.13491 3.21565 3.21893 3.39499 3.41258 3.54117 3.56064 3.66379 3.71244 3.86517 4.06455 4.10355 4.19110 4.20759 4.34676 4.84610 23.68793 23.94250 24.03101 24.05161 24.13975 24.15923 24.24880 -0.0164 0.0284 -0.1073 0.1123 -36.5949 -36.6683 -47.6158 0.1453 -0.4561 0.5489 3.6981 3.6247 -7.3228 0.1453 -0.4561 0.5489 -35.1031 -221.3089 7.9339 -12.6468 -73.3893 1.1783 -15.4766 -96.0835 4.0165 -0.5884 -366.0925 -1375.5024 -62.9080 -13.1526 6.9526 -11.7344 7.7766 12.9607 -2.4347 -293.7282 -89.1708 -307.1541 -0.4997 1.0291 -5.8865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0C0H0H0/rB:;;;;;;;;;;;;;/rC:-.605,1.2018,-.0864;.8126,1.1746,-.1353;1.4961,2.4167,-.0824;.8006,3.6081,.0131;-.5961,3.6104,.0597;-1.2908,2.3989,.0092;-1.1481,.2638,-.1256;2.5802,2.4193,-.1183;1.343,4.5456,.0523;-1.137,4.5458,.1348;-2.374,2.3965,.0451;1.5171,-.0434,-.233;.9901,-.9873,-.2727;2.5982,-.0571,-.27; 0.000000 1.418680 0.000000 2.427058 1.418710 0.000000 2.788509 2.438043 1.382909 0.000000 2.413066 2.820565 2.413011 1.397439 0.000000 1.382938 2.438003 2.788438 2.415726 1.397434 0.000000 1.084636 2.161937 3.410098 3.873139 3.396955 2.144189 0.000000 3.410062 2.161910 1.084638 2.144183 3.396927 3.873070 4.306534 0.000000 3.872324 3.417607 2.138662 1.083822 2.152848 3.398053 4.956957 2.465922 0.000000 3.393233 3.903652 3.393164 2.155964 1.083087 2.155994 4.289944 4.289904 2.481396 0.000000 2.138667 3.417560 3.872251 3.398045 2.152831 1.083820 2.465892 4.956886 4.293563 2.481424 0.000000 2.464825 1.410469 2.464741 3.729254 4.231034 3.729305 2.684994 2.684757 4.601119 5.314121 4.601200 0.000000 2.715022 2.173539 3.446629 4.608185 4.875010 4.092494 2.481681 3.762561 5.553648 5.941851 4.782093 1.081798 0.000000 3.446606 2.173423 2.714670 4.092133 4.874749 4.608053 3.762774 2.481121 4.781665 5.941567 5.553572 1.081798 1.857716 0.000000 5.5700039 2.7134533 1.8245939 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= 210 210 210 210 210 MxSgAt= 14 MxSgA2= 14. 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= 210 210 210 210 210 MxSgAt= 14 MxSgA2= 14. 1 0.7684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H C H H 13 13 13 13 13 13 1 1 1 1 1 13 1 1 0.01936 -0.04645 0.01937 -0.01528 0.01825 -0.01527 -0.00227 -0.00227 0.00072 -0.00221 0.00072 0.14840 -0.01430 -0.01430 21.76445 -52.22215 21.77316 -17.17429 20.51261 -17.16971 -10.16163 -10.16212 3.22324 -9.87800 3.22266 166.83252 -63.91473 -63.91907 7.76610 -18.63416 7.76920 -6.12821 7.31941 -6.12658 -3.62592 -3.62610 1.15013 -3.52472 1.14992 59.52999 -22.80636 -22.80791 7.25984 -17.41943 7.26274 -5.72873 6.84227 -5.72720 -3.38956 -3.38972 1.07516 -3.29495 1.07496 55.64934 -21.31966 -21.32111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.069996 0.046865 -0.073503 0.027985 -0.073513 0.026310 0.003803 0.007349 0.001391 -0.005294 -0.001119 -0.478996 -0.030368 0.069928 -0.069516 0.048955 -0.066074 0.029048 -0.068565 0.030719 0.001483 -0.002065 0.001161 0.006384 0.003670 -0.463875 0.035419 -0.064830 0.139512 -0.095820 0.139577 -0.057033 0.142078 -0.057028 -0.005286 -0.005284 -0.002552 -0.001089 -0.002551 0.942872 -0.005051 -0.005098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.004395 -0.001865 -0.002435 -0.002871 -0.004260 -0.001910 0.006115 0.004072 -0.002704 -0.010146 -0.001259 -0.012452 0.058814 0.001120 -0.006235 -0.006925 0.011497 -0.002532 0.005478 -0.001522 -0.000540 0.000045 -0.000231 -0.000473 -0.000164 0.097745 0.008291 -0.003890 -0.010391 0.012448 -0.000132 0.003486 -0.010203 0.004074 0.000308 0.000639 0.000325 0.000785 0.000369 -0.173824 -0.000031 -0.007298 0.712 0.7001 0.0547 -0.7016 0.7124 0.0148 -0.0286 -0.0489 0.9984 -0.0748 -0.0654 0.1402 -10.037 -8.776 18.813 -3.581 -3.132 6.713 -3.348 -2.927 6.275 1 C 13 0.0468 -0.0842 0.9954 0.8656 0.5007 0.0017 -0.4986 0.8615 0.0963 -0.0972 0.0458 0.0514 -13.043 6.142 6.901 -4.654 2.192 2.462 -4.351 2.049 2.302 2 C 13 0.9621 0.2678 -0.0514 -0.2674 0.9635 0.0156 0.0537 -0.0013 0.9986 -0.0748 -0.0654 0.1402 -10.037 -8.776 18.813 -3.581 -3.132 6.713 -3.348 -2.927 6.275 3 C 13 0.0284 -0.0394 0.9988 0.7703 0.6376 0.0033 -0.637 0.7693 0.0484 -0.0572 0.0256 0.0316 -7.681 3.435 4.246 -2.741 1.226 1.515 -2.562 1.146 1.416 4 C 13 0.8657 0.5006 0.0017 -0.4999 0.8643 0.0553 0.0263 -0.0487 0.9985 -0.076 -0.0668 0.1427 -10.194 -8.958 19.152 -3.637 -3.196 6.834 -3.4 -2.988 6.388 5 C 13 0.0171 -0.0459 0.9988 0.9369 0.3495 -0.0 -0.3491 0.9358 0.049 -0.0572 0.0256 0.0316 -7.681 3.435 4.246 -2.741 1.226 1.515 -2.562 1.146 1.416 6 C 13 0.1991 -0.2176 0.9555 -0.6055 0.7394 0.2945 0.7706 0.6372 -0.0155 -0.0055 -0.0034 0.0089 -2.918 -1.815 4.733 -1.041 -0.648 1.689 -0.973 -0.605 1.579 7 H 1 0.0865 -0.2827 0.9553 -0.3396 0.8931 0.2951 0.9366 0.3499 0.0188 -0.0055 -0.0034 0.0089 -2.918 -1.815 4.733 -1.041 -0.648 1.689 -0.973 -0.605 1.579 8 H 1 -0.0017 -0.0877 0.9961 0.6939 0.7172 0.0643 0.7201 -0.6913 -0.0596 -0.0026 -0.0014 0.004 -1.376 -0.761 2.137 -0.491 -0.271 0.763 -0.459 -0.254 0.713 9 H 1 0.8657 0.5006 0.0017 0.0327 -0.0599 0.9977 -0.4995 0.8636 0.0682 -0.0112 -0.0012 0.0123 -5.955 -0.615 6.57 -2.125 -0.219 2.344 -1.986 -0.205 2.192 10 H 1 0.0738 -0.0439 0.9963 0.9679 0.2436 -0.061 -0.2401 0.9689 0.0605 -0.0026 -0.0014 0.004 -1.376 -0.761 2.137 -0.491 -0.271 0.763 -0.459 -0.254 0.713 11 H 1 0.8682 0.4962 0.001 -0.4915 0.8598 0.1383 0.0678 -0.1206 0.9904 -0.486 -0.4847 0.9707 -65.217 -65.045 130.263 -23.271 -23.21 46.481 -21.754 -21.697 43.451 12 C 13 0.8584 -0.4993 -0.1176 0.0733 -0.1074 0.9915 0.5077 0.8598 0.0556 -0.0657 -0.0044 0.0701 -35.06 -2.366 37.426 -12.51 -0.844 13.355 -11.695 -0.789 12.484 13 H 1 -6.44753082e-03 1.11891749e-02 -4.22323135e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 1 1 1 1 1 6 1 1 -0.002536288 0.018832211 0.004814337 0.029540166 -0.050994412 -0.020001703 -0.015097387 0.011576602 0.004773209 -0.004733530 -0.019109175 -0.000007250 0.007051964 -0.012205249 -0.000217789 0.018927929 -0.005419816 0.000044162 -0.004636726 -0.009005596 0.000045445 0.010119190 -0.000471804 0.000095859 0.005139360 0.008179230 -0.000288285 -0.004793436 0.008296425 0.000167801 -0.009643689 -0.000376315 -0.000327276 -0.032424543 0.056005560 0.011216708 -0.004516555 -0.006154071 -0.000166545 0.007603546 0.000846410 -0.000148672 0.056005560 0.015834278 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 0.7746 0.7779 0.7814 0.7782 0.7783 0.7783 0.7783 open 1 1 1 -270.854402816374 -270.854403878453 -0.000001062079 -270.854403984706 -0.000000106253 -270.854403996489 -0.000000011783 -270.854404001630 -0.000000005141 -270.854404001898 -0.000000000268 -270.854404001941 -0.000000000043 -270.854404001942 -0.000000000002 -270.854404001943 -0.000000000001 -270.854404001943 0.000000000000 -270.854404002 10 0.7783 2.697126022244e+02 -1.148775926552e+03 3.477596145619e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294875472 LenY= 4294830931 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. 0.7783 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H C H H 13 13 13 13 13 13 1 1 1 1 1 13 1 1 0.02894 -0.04821 0.02893 -0.02230 0.02960 -0.02230 -0.00329 -0.00329 0.00111 -0.00362 0.00111 0.11598 -0.01235 -0.01235 32.53019 -54.19317 32.52488 -25.06903 33.27499 -25.06960 -14.69577 -14.69291 4.94781 -16.20045 4.94726 130.38671 -55.19913 -55.19905 11.60758 -19.33747 11.60569 -8.94525 11.87334 -8.94546 -5.24382 -5.24280 1.76550 -5.78072 1.76531 46.52522 -19.69642 -19.69639 10.85090 -18.07690 10.84913 -8.36213 11.09934 -8.36232 -4.90198 -4.90103 1.65041 -5.40389 1.65023 43.49233 -18.41245 -18.41242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.104828 0.061091 -0.106734 0.042330 -0.119788 0.037521 0.000575 0.013490 0.002734 -0.008231 -0.001730 -0.412675 -0.026859 0.059355 -0.104216 0.074123 -0.102282 0.041238 -0.112835 0.046051 0.004964 -0.007947 0.000716 0.009794 0.005178 -0.415443 0.031819 -0.054373 0.209044 -0.135215 0.209015 -0.083568 0.232623 -0.083573 -0.005539 -0.005543 -0.003449 -0.001562 -0.003448 0.828119 -0.004960 -0.004981 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.002675 -0.011379 -0.001572 -0.004644 -0.005964 -0.001874 0.011123 0.003687 -0.003409 -0.015658 -0.000840 0.002657 0.048717 -0.000853 0.010291 -0.007270 0.010438 -0.004479 0.011446 -0.004168 0.000473 -0.000409 -0.000414 -0.000736 -0.000109 0.041883 0.003698 -0.002197 -0.019062 0.013191 -0.018983 0.007794 -0.020947 0.007978 0.000271 -0.000268 0.000368 0.001221 0.000555 -0.076120 0.000600 -0.002982 0.6894 0.7241 0.0212 0.7236 -0.6871 -0.0658 0.0331 -0.0607 0.9976 -0.1073 -0.1032 0.2105 -14.401 -13.852 28.253 -5.139 -4.943 10.081 -4.804 -4.62 9.424 1 C 13 0.0332 -0.0607 0.9976 0.8656 0.5007 0.0016 -0.4996 0.8635 0.0692 -0.1363 0.0545 0.0818 -18.285 7.313 10.972 -6.524 2.609 3.915 -6.099 2.439 3.66 2 C 13 0.9715 0.2364 -0.0179 -0.2348 0.9697 0.0668 0.0331 -0.0607 0.9976 -0.1073 -0.1032 0.2105 -14.4 -13.85 28.249 -5.138 -4.942 10.08 -4.803 -4.62 9.423 3 C 13 0.0331 -0.0608 0.9976 0.6794 0.7334 0.0221 0.733 -0.6771 -0.0656 -0.0842 0.0372 0.047 -11.298 4.988 6.31 -4.031 1.78 2.251 -3.769 1.664 2.105 4 C 13 0.8657 0.5006 0.0016 -0.4995 0.8635 0.0693 0.0333 -0.0608 0.9976 -0.1232 -0.1111 0.2343 -16.534 -14.904 31.438 -5.9 -5.318 11.218 -5.515 -4.971 10.487 5 C 13 0.0332 -0.0606 0.9976 0.9747 0.2228 -0.0189 -0.2211 0.973 0.0665 -0.0842 0.0372 0.047 -11.298 4.988 6.31 -4.032 1.78 2.252 -3.769 1.664 2.105 6 C 13 0.7719 -0.6326 -0.0636 0.0327 -0.0604 0.9976 0.635 0.7721 0.0259 -0.0086 -0.0055 0.0141 -4.578 -2.956 7.534 -1.634 -1.055 2.688 -1.527 -0.986 2.513 7 H 1 -0.1633 0.9844 0.065 0.0332 -0.0604 0.9976 0.986 0.1651 -0.0228 -0.0086 -0.0055 0.0141 -4.576 -2.956 7.532 -1.633 -1.055 2.688 -1.526 -0.986 2.512 8 H 1 0.0335 -0.0602 0.9976 0.5999 0.7996 0.0281 0.7994 -0.5975 -0.0629 -0.0035 -0.0018 0.0053 -1.86 -0.976 2.836 -0.664 -0.348 1.012 -0.62 -0.326 0.946 9 H 1 0.8657 0.5005 0.0016 0.0333 -0.0608 0.9976 -0.4994 0.8636 0.0693 -0.0173 -0.0017 0.0189 -9.223 -0.886 10.109 -3.291 -0.316 3.607 -3.076 -0.296 3.372 10 H 1 0.0329 -0.0607 0.9976 0.9923 0.121 -0.0254 -0.1192 0.9908 0.0642 -0.0035 -0.0018 0.0053 -1.86 -0.976 2.836 -0.664 -0.348 1.012 -0.62 -0.326 0.946 11 H 1 -0.4992 0.8637 0.0693 0.8658 0.5003 0.0015 0.0334 -0.0607 0.9976 -0.4231 -0.4111 0.8342 -56.774 -55.162 111.935 -20.258 -19.683 39.941 -18.938 -18.4 37.338 12 C 13 0.8697 -0.4901 -0.0589 0.0334 -0.0607 0.9976 0.4925 0.8696 0.0364 -0.0546 -0.0049 0.0594 -29.112 -2.6 31.711 -10.388 -0.928 11.315 -9.711 -0.867 10.578 13 H 1 PT5244.300S Tue May 5 12:40:44 2026 -10.54673 -10.54648 -0.97065 -0.88077 -0.85048 -0.77276 -0.69445 -0.66732 -0.59292 -0.54481 -0.53676 -0.49371 -0.48811 -0.46815 -0.45605 -0.41754 -0.40024 -0.36137 -0.32067 -0.23444 -0.00016 0.01227 0.01297 0.01366 0.02900 0.03174 0.03189 0.05680 0.06215 0.06737 0.07159 0.09192 0.09448 0.10762 0.11936 0.12247 0.13037 0.13515 0.13525 0.13764 0.14146 0.14412 0.15339 0.15733 0.15776 0.16716 0.17723 0.18182 0.18228 0.18977 0.20038 0.22078 0.22373 0.23261 0.23343 0.24587 0.26241 0.27331 0.27336 0.28396 0.28823 0.31424 0.32009 0.32828 0.34777 0.35106 0.39051 0.39315 0.41941 0.42170 0.50018 0.50282 0.55755 0.56235 0.57082 0.57512 0.58499 0.58929 0.59643 0.60084 0.60669 0.63301 0.64727 0.65029 0.67876 0.70021 0.72681 0.75765 0.76704 0.77376 0.77418 0.80900 0.84013 0.85678 0.86217 0.89080 0.90526 0.90719 0.93255 0.93864 0.94602 0.94661 0.98645 0.99931 1.00763 1.03317 1.09264 1.09343 1.10470 1.11862 1.13307 1.18883 1.20207 1.35018 1.39473 1.48692 1.49330 1.50968 1.55544 1.55763 1.57638 1.60359 1.61170 1.62401 1.66422 1.68983 1.69298 1.71564 1.72999 1.77088 1.80150 1.86107 1.86376 1.86790 1.88281 1.89778 1.92782 1.96262 1.96527 1.97911 1.99395 2.04213 2.05044 2.11548 2.12544 2.16437 2.18693 2.26454 2.34851 2.37492 2.38311 2.45055 2.49883 2.50079 2.53046 2.61151 2.64325 2.65321 2.69530 2.71328 2.72387 2.73578 2.76209 2.76503 2.78043 2.79125 2.79682 2.80766 2.85071 2.89554 2.91863 2.95245 2.98903 2.99070 3.13300 3.14560 3.22738 3.37719 3.38860 3.44873 3.55170 3.57015 3.64172 3.72024 3.82485 4.04003 4.08375 4.17630 4.19307 4.39535 4.84345 23.68976 23.99248 24.01866 24.10019 24.12505 24.18949 24.26858 -10.55923 -10.54789 -10.54780 -10.54700 -10.54691 -10.54606 -10.54596 -0.96713 -0.87168 -0.84805 -0.75347 -0.69233 -0.66106 -0.58801 -0.53930 -0.53386 -0.49228 -0.48337 -0.46119 -0.44400 -0.41387 -0.39907 -0.32730 -0.31160 -0.06066 -0.00007 0.01347 0.01402 0.01898 0.03272 0.03375 0.03410 0.05807 0.06503 0.06934 0.07190 0.09335 0.10216 0.10378 0.12016 0.12235 0.12551 0.12676 0.13506 0.13921 0.14146 0.14469 0.14997 0.15613 0.15707 0.16537 0.17584 0.18135 0.18192 0.18899 0.19308 0.21677 0.23028 0.23145 0.23263 0.24594 0.25815 0.26694 0.27047 0.28758 0.29216 0.31570 0.32176 0.32972 0.35079 0.35434 0.39202 0.39457 0.42258 0.42799 0.50041 0.50468 0.56268 0.57064 0.57534 0.58670 0.59054 0.59250 0.59975 0.60286 0.60976 0.64273 0.65142 0.65232 0.67694 0.70519 0.72741 0.75883 0.77313 0.77678 0.77693 0.81939 0.84407 0.86320 0.86461 0.89260 0.90520 0.90807 0.93165 0.94047 0.94848 0.95671 0.99207 1.00477 1.00672 1.04306 1.09146 1.09151 1.12214 1.13004 1.13647 1.19737 1.20811 1.35376 1.39925 1.49120 1.50711 1.51699 1.56078 1.56302 1.57976 1.60578 1.61319 1.63422 1.67073 1.69343 1.69615 1.71762 1.73625 1.77360 1.80426 1.86994 1.87435 1.87464 1.89758 1.90426 1.93079 1.97037 1.97040 1.98199 1.99497 2.04488 2.06233 2.12033 2.13534 2.16666 2.19308 2.28469 2.35633 2.38043 2.38938 2.45273 2.50147 2.50247 2.53525 2.62229 2.65100 2.65666 2.69955 2.72241 2.72736 2.73653 2.76622 2.76795 2.78647 2.79931 2.81362 2.82125 2.85626 2.92518 2.92575 2.96021 2.99176 2.99770 3.13851 3.15779 3.22817 3.38108 3.39019 3.45112 3.55348 3.57254 3.64621 3.72864 3.84654 4.04339 4.08829 4.18157 4.19805 4.41285 4.85142 23.69072 23.99722 24.02004 24.10622 24.12832 24.19063 24.27022 3.95359957e-03 -6.84693800e-03 -4.24172675e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0100 -0.0174 -0.0011 0.0201 -36.7565 -36.9612 -47.4688 0.1229 -0.3525 0.6431 3.6390 3.4343 -7.0733 0.1229 -0.3525 0.6431 -35.2668 -222.5528 9.6570 -12.8638 -73.7693 2.2646 -15.3866 -95.8576 5.2071 -0.6005 -363.4590 -1365.0679 -62.7077 -18.4716 8.5199 -18.0809 12.9418 13.7102 0.7122 -291.4696 -88.3786 -303.5125 0.9774 1.7813 -7.9684 0 -270.854404 0.778324 0. 0.750481 3.223E-9 2.803E-6 2.7055122,2.5533066,-5.2588187,0.0913731,-0.2621041,0.4781142 C01 [X(C7H7)] 0.0039536 -0.0068469 -0.0004242 -0.000005576 0.000001852 -0.000002880 0.000003974 -0.000007788 0.000001391 0.000001361 0.000007336 0.000001459 0.000000902 -0.000003138 0.000002903 -0.000002080 0.000001304 0.000000600 0.000001739 -0.000002515 -0.000001438 0.000002519 -0.000000689 -0.000004320 -0.000000762 -0.000001377 0.000003480 -0.000001902 0.000000814 0.000004424 -0.000000867 -0.000000641 0.000000920 -0.000000328 0.000000425 -0.000003346 0.000001777 -0.000001459 -0.000002379 -0.000001076 0.000002229 -0.000002120 0.000000319 0.000003646 0.000001307 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0C0H0H0/rB:;;;;;;;;;;;;;/rC:-.605,1.2018,-.0864;.8126,1.1746,-.1353;1.4961,2.4167,-.0824;.8006,3.6081,.0131;-.5961,3.6104,.0597;-1.2908,2.3989,.0092;-1.1481,.2638,-.1256;2.5802,2.4193,-.1183;1.343,4.5456,.0523;-1.137,4.5458,.1348;-2.374,2.3965,.0451;1.5171,-.0434,-.233;.9901,-.9873,-.2727;2.5982,-.0571,-.27; Gaussian 16 GINC-NODE033 QSB14101 benzyl radical ES64L-G16RevC.01 UM062X GenECP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;12;7;8;9;10;11;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0C0H0H0/rB:;;;;;;;;;;;;;/rC:-.605,1.2018,-.0864;.8126,1.1746,-.1353;1.4961,2.4167,-.0824;.8006,3.6081,.0131;-.5961,3.6104,.0597;-1.2908,2.3989,.0092;-1.1481,.2638,-.1256;2.5802,2.4193,-.1183;1.343,4.5456,.0523;-1.137,4.5458,.1348;-2.374,2.3965,.0451;1.5171,-.0434,-.233;.9901,-.9873,-.2727;2.5982,-.0571,-.27; benzyl radical Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 1 1 1 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "Bn_rad_d.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 12 2 6 7 3 12 4 8 5 9 6 10 11 13 14 1.4187 1.3829 1.0846 1.4187 1.4105 1.3829 1.0846 1.3974 1.0838 1.3974 1.0831 1.0838 1.0818 1.0818 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 14 120.9614 118.8485 120.1901 117.6044 121.2023 121.1932 120.9647 118.8435 120.1918 120.4257 119.7342 119.8401 119.6152 120.1908 120.1939 120.4285 119.7324 119.8391 120.8431 120.832 118.3249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 6 6 7 7 2 2 7 7 1 1 12 12 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 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 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 3 12 3 12 5 11 5 11 4 8 4 8 13 14 13 14 5 9 5 9 6 10 6 10 1 11 1 11 0.0081 -179.9911 179.9934 -0.0057 -0.0044 179.9996 -179.9896 0.0144 -0.0083 179.9928 179.9909 -0.008 -0.012 179.9924 179.9889 -0.0067 0.005 179.9888 -179.9962 -0.0124 -0.001 179.9861 -179.9848 0.0023 0.0008 179.9968 -179.9863 0.0097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.01296 0.01420 0.01742 0.01761 0.02141 0.02239 0.02327 0.02457 0.02615 0.02692 0.02766 0.10171 0.10701 0.11244 0.11602 0.11728 0.12164 0.12542 0.17501 0.19031 0.19288 0.19599 0.27727 0.30534 0.36023 0.36332 0.36349 0.36365 0.36580 0.36912 0.36950 0.41534 0.42184 0.45430 0.47268 0.51958 Angle between quadratic step and forces= 37.20 degrees. 1 2 0.00001015 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.68092 2.61337 2.04966 2.68097 2.66540 2.61332 2.04967 2.64078 2.04813 2.64077 2.04674 2.04812 2.04430 2.04430 2.11117 2.07430 2.09771 2.05258 2.11538 2.11522 2.11123 2.07421 2.09774 2.10183 2.08976 2.09160 2.08768 2.09773 2.09778 2.10187 2.08972 2.09159 2.10911 2.10892 2.06516 0.00014 -3.14144 3.14148 -0.00010 -0.00008 3.14158 -3.14141 0.00025 -0.00015 3.14147 3.14143 -0.00014 -0.00021 3.14146 3.14140 -0.00012 0.00009 3.14140 -3.14153 -0.00022 -0.00002 3.14135 -3.14133 0.00004 0.00001 3.14154 -3.14135 0.00017 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 -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 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -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 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 2.68093 2.61337 2.04966 2.68099 2.66539 2.61331 2.04967 2.64078 2.04813 2.64077 2.04674 2.04812 2.04430 2.04430 2.11117 2.07428 2.09773 2.05258 2.11538 2.11522 2.11123 2.07419 2.09776 2.10183 2.08977 2.09159 2.08768 2.09773 2.09778 2.10188 2.08973 2.09157 2.10909 2.10890 2.06520 0.00013 -3.14143 3.14147 -0.00009 -0.00007 3.14159 -3.14141 0.00025 -0.00013 3.14148 3.14143 -0.00015 -0.00023 3.14147 3.14139 -0.00009 0.00008 3.14140 -3.14153 -0.00021 -0.00002 3.14135 -3.14133 0.00004 0.00001 3.14154 -3.14136 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000038 0.000010 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.000205e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 5 5 6 12 12 2 6 7 3 12 4 8 5 9 6 10 11 13 14 1.4187 1.3829 1.0846 1.4187 1.4105 1.3829 1.0846 1.3974 1.0838 1.3974 1.0831 1.0838 1.0818 1.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 14 120.9614 118.8485 120.1901 117.6044 121.2023 121.1932 120.9647 118.8435 120.1918 120.4257 119.7342 119.8401 119.6152 120.1908 120.1939 120.4285 119.7324 119.8391 120.8431 120.832 118.3249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 6 6 7 7 2 2 7 7 1 1 12 12 1 1 3 3 2 2 8 8 3 3 9 9 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 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 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 3 12 3 12 5 11 5 11 4 8 4 8 13 14 13 14 5 9 5 9 6 10 6 10 1 11 1 0.0081 -179.9911 179.9934 -0.0057 -0.0044 179.9996 -179.9896 0.0144 -0.0083 179.9928 179.9909 -0.008 -0.012 179.9924 179.9889 -0.0067 0.005 179.9888 -179.9962 -0.0124 -0.001 179.9861 -179.9848 0.0023 0.0008 179.9968 -179.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.418680 0.000000 2.427058 1.418710 0.000000 2.788509 2.438043 1.382909 0.000000 2.413066 2.820565 2.413011 1.397439 0.000000 1.382938 2.438003 2.788438 2.415726 1.397434 0.000000 1.084636 2.161937 3.410098 3.873139 3.396955 2.144189 0.000000 3.410062 2.161910 1.084638 2.144183 3.396927 3.873070 4.306534 0.000000 3.872324 3.417607 2.138662 1.083822 2.152848 3.398053 4.956957 2.465922 0.000000 3.393233 3.903652 3.393164 2.155964 1.083087 2.155994 4.289944 4.289904 2.481396 0.000000 2.138667 3.417560 3.872251 3.398045 2.152831 1.083820 2.465892 4.956886 4.293563 2.481424 0.000000 2.464825 1.410469 2.464741 3.729254 4.231034 3.729305 2.684994 2.684757 4.601119 5.314121 4.601200 0.000000 2.715022 2.173539 3.446629 4.608185 4.875010 4.092494 2.481681 3.762561 5.553648 5.941851 4.782093 1.081798 0.000000 3.446606 2.173423 2.714670 4.092133 4.874749 4.608053 3.762774 2.481121 4.781665 5.941567 5.553572 1.081798 1.857716 0.000000 5.5700039 2.7134533 1.8245939 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= 210 210 210 210 210 MxSgAt= 14 MxSgA2= 14. 1 open 1 1 1 -270.854404001942 -270.854404002 1 0.7783 2.697126022145e+02 -1.148775926854e+03 3.477596148746e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294875472 LenY= 4294830931 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. 0.7783 Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111 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. 4320 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=437063588. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.94D-14 2.22D-09 XBig12= 1.62D+02 5.55D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.94D-14 2.22D-09 XBig12= 1.57D+01 7.84D-01. 42 vectors produced by pass 2 Test12= 1.94D-14 2.22D-09 XBig12= 3.55D-01 1.25D-01. 42 vectors produced by pass 3 Test12= 1.94D-14 2.22D-09 XBig12= 4.10D-03 1.14D-02. 42 vectors produced by pass 4 Test12= 1.94D-14 2.22D-09 XBig12= 3.25D-05 8.85D-04. 42 vectors produced by pass 5 Test12= 1.94D-14 2.22D-09 XBig12= 1.96D-07 8.21D-05. 42 vectors produced by pass 6 Test12= 1.94D-14 2.22D-09 XBig12= 1.68D-09 6.26D-06. 20 vectors produced by pass 7 Test12= 1.94D-14 2.22D-09 XBig12= 9.21D-12 3.52D-07. 3 vectors produced by pass 8 Test12= 1.94D-14 2.22D-09 XBig12= 5.75D-14 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 317 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.022 -18.022 128.970 -2.844 5.067 55.925 114.767 -14.662 131.627 -2.691 4.802 61.097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H C H H 13 13 13 13 13 13 1 1 1 1 1 13 1 1 0.02894 -0.04821 0.02893 -0.02230 0.02960 -0.02230 -0.00329 -0.00329 0.00111 -0.00362 0.00111 0.11598 -0.01235 -0.01235 32.53017 -54.19316 32.52486 -25.06900 33.27495 -25.06958 -14.69576 -14.69290 4.94780 -16.20043 4.94725 130.38675 -55.19914 -55.19907 11.60757 -19.33747 11.60568 -8.94524 11.87333 -8.94545 -5.24381 -5.24279 1.76550 -5.78072 1.76530 46.52524 -19.69643 -19.69640 10.85090 -18.07689 10.84913 -8.36212 11.09933 -8.36231 -4.90198 -4.90102 1.65041 -5.40388 1.65023 43.49234 -18.41245 -18.41243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.104828 0.061091 -0.106734 0.042330 -0.119788 0.037521 0.000575 0.013490 0.002734 -0.008231 -0.001730 -0.412675 -0.026859 0.059355 -0.104216 0.074123 -0.102282 0.041238 -0.112835 0.046051 0.004964 -0.007947 0.000716 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