Gaussian 16 GINC-NODE036 QSB14101 p-benzyne open shell singlet ES64L-G16RevC.01 17-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 10 10 (5D, 7F) 6-311++G(d,p) UM062X 6-311++G(d,p) FOpt #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 guess=(read,mix) geom=checkpoint 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2,3,1,4,6,5/E:(1,2,5,6)(3,4)/CRV:1.3,2.3,3.2,4.2,5.3,6.3/rA:10nC2C3C3C2C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s5;s6;s3;s2;/rC:-.5859,.9789,-.0002;.7882,.9014,.0002;1.4896,2.1163,-.0002;.7355,3.2676,-.001;-.6387,3.3452,-.0014;-1.3401,2.1302,-.0011;-1.162,4.2948,-.002;-2.4242,2.1088,-.0014;2.5737,2.1377,.0001;1.3116,-.0482,.0009; g16 Output=p-benzyne_oss.log nprocshared=10 mem=20GB oldchk=p-benzyne_t chk=p-benzyne_oss #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf 1/18=20,19=15,26=3,29=2,38=1,112=403150/1,3 2/9=110,12=2,15=1,40=1/2 3/5=4,6=6,7=1111,11=2,14=-4,24=110,25=1,30=1,70=2101,71=1,72=12,74=-55,116=-2/1,2,3 4/5=1,13=-1/1 5/5=2,7=200,8=3,13=1,38=6,53=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=4,6=6,7=1111,11=2,14=-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 1/18=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 p-benzyne open shell singlet Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 12 12 12 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 3 4 5 5 6 2 6 3 10 4 9 5 6 7 8 1.3764 1.3764 1.4028 1.0843 1.3764 1.0843 1.3763 1.4029 1.0843 1.0843 estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 4 3 4 4 6 1 1 5 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 3 10 10 4 9 9 5 6 7 7 5 8 8 126.4512 116.7747 122.0839 121.1414 116.7765 121.1337 122.0898 126.4512 116.7723 122.0871 121.1406 116.7741 122.093 121.1329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 2 2 1 1 10 10 2 9 3 3 4 4 7 7 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 2 2 6 6 3 3 3 3 4 4 5 5 6 6 6 6 3 10 5 8 4 9 4 9 5 5 6 7 1 8 1 8 -0.0031 -179.9987 -0.003 -179.9983 0.0059 -179.9986 -179.9984 -0.0029 -0.0031 -179.9986 -0.0029 -179.9982 0.0058 -179.9989 -179.9989 -0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 10 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= 160 RedAO= T EigKep= 3.42D-06 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Berny optimization. local minimum Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02125 0.02133 0.02173 0.02174 0.02231 0.02288 0.02402 0.10100 0.16000 0.16000 0.16000 0.22000 0.22803 0.25066 0.35475 0.35476 0.35476 0.35558 0.41863 0.45863 0.46910 0.48974 0.49774 0.49925 -9.33380517e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.59270 2.59273 2.66700 2.04802 2.59273 2.04804 2.59270 2.66701 2.04802 2.04804 2.18995 2.04660 2.14133 2.09526 2.04664 2.09520 2.14134 2.18995 2.04660 2.14133 2.09526 2.04664 2.14134 2.09520 0.00005 3.14157 0.00005 3.14157 -0.00010 3.14157 3.14157 0.00005 0.00005 3.14157 0.00005 3.14157 -0.00010 3.14156 3.14156 0.00004 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -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 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00007 0.00004 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 -0.00007 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 -0.00002 -0.00002 0.00014 -0.00007 0.00004 0.00004 -0.00007 0.00005 0.00002 0.00014 -0.00007 0.00003 0.00004 -0.00007 0.00001 0.00005 -0.00007 0.00003 -0.00007 0.00003 0.00013 0.00004 0.00004 -0.00006 -0.00007 0.00003 -0.00007 0.00003 0.00013 0.00003 0.00004 -0.00006 -0.00003 -0.00002 0.00004 -0.00000 -0.00002 -0.00000 -0.00002 0.00004 -0.00001 -0.00000 0.00007 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00007 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00008 0.00004 -0.00008 0.00004 0.00016 0.00004 0.00004 -0.00007 -0.00008 0.00004 -0.00008 0.00004 0.00016 0.00004 0.00004 -0.00007 2.59268 2.59271 2.66704 2.04801 2.59271 2.04803 2.59267 2.66704 2.04801 2.04803 2.19002 2.04656 2.14135 2.09527 2.04661 2.09522 2.14135 2.19002 2.04656 2.14136 2.09527 2.04661 2.14135 2.09522 -0.00003 -3.14158 -0.00003 -3.14158 0.00006 -3.14158 -3.14157 -0.00002 -0.00003 -3.14158 -0.00003 -3.14158 0.00006 -3.14158 -3.14158 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000008 0.000110 0.000053 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.810971e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 3 4 5 5 6 2 6 3 10 4 9 5 6 7 8 1.372 1.372 1.4113 1.0838 1.372 1.0838 1.372 1.4113 1.0838 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 4 3 4 4 6 1 1 5 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 3 10 10 4 9 9 5 6 7 7 5 8 8 125.4747 117.2613 122.6891 120.0496 117.264 120.0462 122.6897 125.4747 117.2613 122.6894 120.0493 117.264 122.69 120.046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 2 2 1 1 10 10 2 9 3 3 4 4 7 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 2 2 6 6 3 3 3 3 4 4 5 5 6 6 6 3 10 5 8 4 9 4 9 5 5 6 7 1 8 1 0.003 -180.0015 0.003 -180.0012 -0.0058 -180.0015 -180.0015 0.0028 0.003 -180.0014 0.0029 -180.0012 -0.0058 -180.0017 -180.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.376357 0.000000 2.366762 1.402753 0.000000 2.642849 2.366793 1.376367 0.000000 2.366851 2.829793 2.457587 1.376345 0.000000 1.376355 2.457586 2.829750 2.366819 1.402867 0.000000 3.365598 3.913880 3.431804 2.157697 1.084329 2.171893 0.000000 2.157772 3.431849 3.913846 3.365529 2.171818 1.084335 2.524245 0.000000 3.365483 2.171725 1.084338 2.157753 3.431828 3.913849 4.313819 4.998048 0.000000 2.157675 1.084329 2.171798 3.365549 3.913880 3.431779 4.998073 4.313815 2.524158 0.000000 7.0246300 5.5395297 3.0971547 -10.56485 -0.97936 -0.86540 -0.83428 -0.70674 -0.67025 -0.56405 -0.53529 -0.53477 -0.50850 -0.45871 -0.43355 -0.32715 -0.31999 -0.31740 -0.05379 0.00055 0.00260 0.01385 0.02298 0.02504 0.03666 0.06469 0.06691 0.08723 0.09250 0.09505 0.09546 0.10758 0.13228 0.13328 0.13826 0.14099 0.14323 0.14672 0.15404 0.15517 0.15826 0.16216 0.16725 0.20493 0.20549 0.21839 0.22478 0.22785 0.26010 0.26298 0.26588 0.30345 0.30916 0.32791 0.34153 0.38253 0.38839 0.40218 0.49030 0.52045 0.54028 0.54734 0.57934 0.58232 0.58958 0.59467 0.59648 0.60401 0.62632 0.64313 0.64546 0.65047 0.69592 0.71216 0.71977 0.76976 0.78412 0.79657 0.81746 0.86370 0.86603 0.90412 0.92197 0.93938 0.94404 0.94688 1.00361 1.03567 1.05196 1.11021 1.15817 1.17869 1.23609 1.27890 1.28837 1.47822 1.55021 1.56199 1.56773 1.61380 1.63373 1.65908 1.67175 1.71234 1.72858 1.75801 1.79325 1.87369 1.90585 1.92265 1.92475 1.96090 1.97020 1.99388 2.03138 2.03806 2.04435 2.10084 2.25664 2.32213 2.37153 2.41346 2.44829 2.48005 2.53457 2.58740 2.66442 2.69693 2.69936 2.72308 2.73751 2.74794 2.78157 2.81223 2.84713 2.92436 2.92495 2.94727 2.96770 3.12031 3.12131 3.16813 3.36571 3.41669 3.52161 3.65486 3.69652 3.78316 4.03383 4.14784 4.16858 4.82228 23.54707 23.95213 24.06595 24.14842 24.18095 24.25298 -10.57587 -10.56656 -10.56611 -10.56545 -10.56494 -10.56485 -0.97936 -0.86540 -0.83428 -0.70674 -0.67025 -0.56405 -0.53529 -0.53477 -0.50850 -0.45871 -0.43355 -0.32715 -0.31999 -0.31740 -0.05379 0.00055 0.00260 0.01385 0.02298 0.02504 0.03666 0.06469 0.06691 0.08723 0.09250 0.09505 0.09546 0.10758 0.13228 0.13328 0.13826 0.14099 0.14323 0.14672 0.15404 0.15517 0.15826 0.16216 0.16725 0.20493 0.20549 0.21839 0.22478 0.22785 0.26010 0.26298 0.26588 0.30345 0.30916 0.32791 0.34153 0.38253 0.38839 0.40218 0.49030 0.52045 0.54028 0.54734 0.57934 0.58232 0.58958 0.59467 0.59648 0.60401 0.62632 0.64313 0.64546 0.65047 0.69592 0.71216 0.71977 0.76976 0.78412 0.79657 0.81746 0.86370 0.86603 0.90412 0.92197 0.93938 0.94404 0.94688 1.00361 1.03567 1.05196 1.11021 1.15817 1.17869 1.23609 1.27889 1.28837 1.47822 1.55021 1.56199 1.56773 1.61380 1.63373 1.65908 1.67175 1.71234 1.72858 1.75801 1.79325 1.87369 1.90585 1.92265 1.92475 1.96090 1.97020 1.99388 2.03138 2.03806 2.04435 2.10084 2.25664 2.32213 2.37153 2.41346 2.44829 2.48005 2.53457 2.58740 2.66442 2.69693 2.69936 2.72308 2.73751 2.74794 2.78157 2.81223 2.84713 2.92436 2.92495 2.94727 2.96770 3.12031 3.12131 3.16813 3.36571 3.41669 3.52161 3.65486 3.69652 3.78316 4.03383 4.14784 4.16858 4.82228 23.54707 23.95213 24.06595 24.14842 24.18095 24.25298 0.0000 -0.0000 0.0000 0.0000 -29.5640 -33.9844 -38.8641 -3.8289 0.0047 -0.0036 4.5735 0.1531 -4.7267 -3.8289 0.0047 -0.0036 -6.6326 -216.4738 0.0715 -18.8010 -63.3448 0.0186 -2.9059 -82.5194 0.0059 0.0119 -246.6835 -1169.8772 -47.3209 -8.2043 -0.0167 -78.1748 0.1223 -0.0431 0.2171 -224.8381 -62.3581 -232.0690 0.0521 0.0310 -1.5927 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:2,3,1,4,6,5/E:(1,2,5,6)(3,4)/CRV:1.3,2.3,3.2,4.2,5.3,6.3/rA:10nC2C3C3C2C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s5;s6;s3;s2;/rC:-.5923,.9679,-.0002;.7781,.9023,.0002;1.4838,2.1245,-.0002;.7419,3.2787,-.001;-.6286,3.3442,-.0015;-1.3342,2.122,-.001;-1.1696,4.2833,-.0021;-2.418,2.1211,-.0013;2.5676,2.1254,.0002;1.3192,-.0367,.0008; 0.000000 1.371999 0.000000 2.376565 1.411317 0.000000 2.668269 2.376613 1.372015 0.000000 2.376613 2.818098 2.439195 1.371996 0.000000 1.372012 2.439195 2.818032 2.376565 1.411320 0.000000 3.365267 3.901863 3.420631 2.159409 1.083766 2.167531 0.000000 2.159437 3.420641 3.901806 3.365213 2.167503 1.083774 2.496650 0.000000 3.365215 2.167502 1.083774 2.159437 3.420638 3.901806 4.315435 4.985580 0.000000 2.159408 1.083765 2.167531 3.365269 3.901863 3.420629 4.985629 4.315435 2.496656 0.000000 6.9323229 5.6050619 3.0992188 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= 166 166 166 166 166 MxSgAt= 10 MxSgA2= 10. 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= 160 RedAO= T EigKep= 3.44D-06 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 166 166 166 166 166 MxSgAt= 10 MxSgA2= 10. 1 1.0059 1 2 3 4 5 6 7 8 9 10 C C C C C C H H H H 13 13 13 13 13 13 1 1 1 1 0.44559 -0.03288 0.03285 -0.44559 0.03289 -0.03286 -0.00859 0.00859 -0.00859 0.00859 250.46315 -18.48261 18.46461 -250.46279 18.48598 -18.46779 -19.18790 19.19045 -19.19119 19.18864 89.37148 -6.59506 6.58863 -89.37135 6.59626 -6.58977 -6.84672 6.84763 -6.84789 6.84698 83.54551 -6.16514 6.15913 -83.54539 6.16626 -6.16019 -6.40039 6.40125 -6.40149 6.40064 1 2 3 4 5 6 7 8 9 10 -0.203428 0.126552 -0.014694 0.203354 -0.126567 0.014713 -0.022766 -0.000715 0.000712 0.022767 0.539336 -0.037769 -0.074092 -0.539262 0.037773 0.074084 0.015738 0.007742 -0.007741 -0.015738 -0.335909 -0.088782 0.088785 0.335909 0.088794 -0.088796 0.007028 -0.007027 0.007029 -0.007029 1 2 3 4 5 6 7 8 9 10 0.643231 -0.013145 0.077722 -0.643274 0.013166 -0.077741 0.006236 -0.019788 0.019790 -0.006238 -0.000288 0.000073 -0.000069 0.000272 -0.000069 0.000070 -0.000012 0.000012 -0.000012 0.000012 -0.000238 -0.000028 0.000101 0.000247 0.000031 -0.000106 -0.000002 -0.000014 0.000013 0.000003 0.866 -0.5 5.0E-4 -3.0E-4 5.0E-4 1.0 0.5 0.866 -3.0E-4 -0.5748 -0.3359 0.9107 -77.132 -45.076 122.207 -27.522 -16.084 43.607 -25.728 -15.036 40.764 1 C 13 -3.0E-4 5.0E-4 1.0 0.0792 0.9969 -4.0E-4 0.9969 -0.0792 3.0E-4 -0.0888 -0.0388 0.1276 -11.914 -5.208 17.122 -4.251 -1.859 6.11 -3.974 -1.737 5.711 2 C 13 -0.567 0.8237 -6.0E-4 0.8237 0.567 -0.0 -3.0E-4 5.0E-4 1.0 -0.1276 0.0388 0.0888 -17.122 5.208 11.914 -6.11 1.858 4.251 -5.711 1.737 3.974 3 C 13 0.5 0.866 -3.0E-4 -3.0E-4 5.0E-4 1.0 0.866 -0.5 5.0E-4 -0.9107 0.3359 0.5748 -122.207 45.076 77.132 -43.607 16.084 27.522 -40.764 15.036 25.728 4 C 13 0.9968 -0.0794 3.0E-4 0.0794 0.9968 -5.0E-4 -3.0E-4 5.0E-4 1.0 -0.1276 0.0388 0.0888 -17.125 5.209 11.915 -6.111 1.859 4.252 -5.712 1.738 3.975 5 C 13 -3.0E-4 5.0E-4 1.0 0.8236 0.5671 -1.0E-4 -0.5671 0.8236 -6.0E-4 -0.0888 -0.0388 0.1276 -11.916 -5.209 17.125 -4.252 -1.859 6.111 -3.975 -1.738 5.712 6 C 13 0.9878 -0.156 4.0E-4 -3.0E-4 5.0E-4 1.0 0.156 0.9878 -4.0E-4 -0.0238 0.007 0.0167 -12.672 3.75 8.923 -4.522 1.338 3.184 -4.227 1.251 2.976 7 H 1 0.7775 0.6289 -1.0E-4 -3.0E-4 5.0E-4 1.0 -0.6289 0.7775 -6.0E-4 -0.0167 -0.007 0.0237 -8.922 -3.749 12.671 -3.183 -1.338 4.521 -2.976 -1.251 4.227 8 H 1 -0.6289 0.7775 -6.0E-4 -3.0E-4 5.0E-4 1.0 0.7775 0.6289 -1.0E-4 -0.0238 0.007 0.0167 -12.672 3.75 8.922 -4.522 1.338 3.184 -4.227 1.251 2.976 9 H 1 8.50270965e-06 -5.16783124e-06 3.00021155e-07 1 2 3 4 5 6 7 8 9 10 6 6 6 6 6 6 1 1 1 1 -0.000632285 -0.001078022 0.000000527 -0.007182197 -0.003797348 -0.000008250 -0.000298653 0.008112209 0.000004062 0.000614247 0.001088536 -0.000000655 0.007153348 0.003728318 -0.000007787 0.000345209 -0.008052342 0.000012156 -0.000532091 -0.000754313 0.000001303 0.000386015 0.000839235 -0.000001608 -0.000386918 -0.000839897 -0.000000811 0.000533326 0.000753623 0.000001064 0.008112209 0.002991479 (Enter /opt/software/gaussian/g16/l716.exe) 0.9982 0.9970 open 1 1 1 -230.830186470518 -230.830187644721 -0.000001174203 -230.830187697071 -0.000000052350 -230.830187720394 -0.000000023324 -230.830187724028 -0.000000003634 -230.830187724581 -0.000000000553 -230.830187724646 -0.000000000064 -230.830187724653 -0.000000000007 -230.830187724654 -0.000000000001 -230.830187724655 -0.000000000001 -230.830187724655 0.000000000000 -230.830187725 11 0.9966 2.299120256965e+02 -9.071862042316e+02 2.604813274578e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2518388992 LenY= 2518360995 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. 0.9966 (Enter /opt/software/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 C C C C C C H H H H 13 13 13 13 13 13 1 1 1 1 0.44876 -0.03171 0.03168 -0.44876 0.03171 -0.03168 -0.00879 0.00879 -0.00879 0.00879 252.24792 -17.82291 17.80895 -252.24792 17.82333 -17.80937 -19.64424 19.64653 -19.64624 19.64395 90.00833 -6.35966 6.35467 -90.00833 6.35981 -6.35482 -7.00955 7.01037 -7.01027 7.00945 84.14085 -5.94508 5.94042 -84.14085 5.94522 -5.94056 -6.55261 6.55338 -6.55328 6.55252 1 2 3 4 5 6 7 8 9 10 -0.200180 0.126724 -0.014222 0.200177 -0.126725 0.014223 -0.022565 -0.001327 0.001327 0.022566 0.536271 -0.039612 -0.072890 -0.536268 0.039613 0.072890 0.015811 0.008082 -0.008082 -0.015811 -0.336091 -0.087112 0.087112 0.336091 0.087113 -0.087113 0.006755 -0.006755 0.006755 -0.006755 1 2 3 4 5 6 7 8 9 10 0.637917 -0.014149 0.079091 -0.637918 0.014150 -0.079092 0.005648 -0.019440 0.019441 -0.005649 -0.000269 0.000069 -0.000070 0.000284 -0.000074 0.000069 -0.000012 0.000011 -0.000011 0.000011 -0.000247 -0.000029 0.000106 0.000239 0.000027 -0.000100 -0.000003 -0.000013 0.000014 0.000003 0.866 -0.5 5.0E-4 -3.0E-4 5.0E-4 1.0 0.5 0.866 -3.0E-4 -0.5685 -0.3361 0.9046 -76.29 -45.1 121.39 -27.222 -16.093 43.315 -25.448 -15.044 40.491 1 C 13 -3.0E-4 5.0E-4 1.0 0.0842 0.9965 -5.0E-4 0.9965 -0.0842 3.0E-4 -0.0871 -0.0408 0.1279 -11.69 -5.476 17.166 -4.171 -1.954 6.125 -3.899 -1.827 5.726 2 C 13 -0.5711 0.8209 -6.0E-4 0.8209 0.5711 -1.0E-4 -3.0E-4 5.0E-4 1.0 -0.1279 0.0408 0.0871 -17.165 5.475 11.69 -6.125 1.954 4.171 -5.725 1.826 3.899 3 C 13 0.5 0.866 -3.0E-4 -3.0E-4 5.0E-4 1.0 0.866 -0.5 5.0E-4 -0.9046 0.3361 0.5685 -121.39 45.1 76.29 -43.315 16.093 27.222 -40.491 15.044 25.448 4 C 13 0.9965 -0.0842 4.0E-4 0.0842 0.9965 -4.0E-4 -3.0E-4 5.0E-4 1.0 -0.1279 0.0408 0.0871 -17.166 5.476 11.69 -6.125 1.954 4.171 -5.726 1.827 3.899 5 C 13 -3.0E-4 5.0E-4 1.0 0.8209 0.5711 -0.0 -0.5711 0.8209 -6.0E-4 -0.0871 -0.0408 0.1279 -11.69 -5.475 17.165 -4.171 -1.954 6.125 -3.899 -1.826 5.726 6 C 13 0.9898 -0.1427 4.0E-4 -3.0E-4 5.0E-4 1.0 0.1427 0.9898 -5.0E-4 -0.0234 0.0068 0.0166 -12.474 3.604 8.87 -4.451 1.286 3.165 -4.161 1.202 2.959 7 H 1 0.7859 0.6184 -1.0E-4 -3.0E-4 5.0E-4 1.0 -0.6184 0.7859 -6.0E-4 -0.0166 -0.0068 0.0234 -8.87 -3.604 12.474 -3.165 -1.286 4.451 -2.959 -1.202 4.161 8 H 1 -0.6184 0.7859 -6.0E-4 -3.0E-4 5.0E-4 1.0 0.7859 0.6184 -1.0E-4 -0.0234 0.0068 0.0166 -12.474 3.604 8.87 -4.451 1.286 3.165 -4.161 1.202 2.959 9 H 1 PT596.700S 2025-08-17T05:54:34.000 -10.56497 -0.97918 -0.86302 -0.83757 -0.70713 -0.67086 -0.56306 -0.53585 -0.53563 -0.50489 -0.45868 -0.43446 -0.32500 -0.32248 -0.31889 -0.05468 -0.00044 0.00262 0.01382 0.02392 0.02496 0.03675 0.06477 0.06690 0.08733 0.09265 0.09466 0.09542 0.10783 0.13252 0.13314 0.13822 0.14088 0.14341 0.14704 0.15399 0.15557 0.15838 0.16234 0.16732 0.20481 0.20543 0.21852 0.22495 0.22811 0.25964 0.26293 0.26580 0.30555 0.30954 0.32674 0.34415 0.38014 0.38794 0.40283 0.48932 0.52100 0.53898 0.54717 0.57971 0.58366 0.58879 0.59437 0.59685 0.60507 0.62632 0.64045 0.64513 0.65100 0.69774 0.71217 0.72165 0.76491 0.78598 0.79805 0.81541 0.86289 0.86521 0.90464 0.92382 0.93953 0.94476 0.94589 1.00311 1.03680 1.05201 1.11293 1.15613 1.17929 1.23047 1.28487 1.28730 1.48739 1.54708 1.55764 1.55988 1.61291 1.63654 1.66055 1.67630 1.70391 1.73142 1.76895 1.79604 1.87458 1.89836 1.92410 1.92583 1.96822 1.97028 1.99304 2.03089 2.04046 2.04110 2.09328 2.25456 2.32646 2.37301 2.40524 2.44869 2.48157 2.52578 2.58872 2.66651 2.69922 2.70055 2.72494 2.73591 2.74447 2.78286 2.81389 2.84558 2.92405 2.92663 2.94468 2.95855 3.12143 3.12681 3.16547 3.35447 3.42469 3.51614 3.65902 3.70259 3.79510 4.03099 4.14587 4.16452 4.82438 23.54685 23.93555 24.08275 24.13625 24.19682 24.25736 -10.57583 -10.56664 -10.56621 -10.56549 -10.56506 -10.56497 -0.97918 -0.86302 -0.83757 -0.70713 -0.67086 -0.56306 -0.53585 -0.53563 -0.50489 -0.45868 -0.43446 -0.32500 -0.32248 -0.31889 -0.05468 -0.00044 0.00262 0.01382 0.02392 0.02496 0.03675 0.06477 0.06690 0.08733 0.09265 0.09466 0.09542 0.10783 0.13252 0.13314 0.13822 0.14088 0.14341 0.14704 0.15399 0.15557 0.15838 0.16234 0.16732 0.20481 0.20543 0.21852 0.22495 0.22811 0.25964 0.26293 0.26580 0.30555 0.30954 0.32674 0.34415 0.38014 0.38794 0.40283 0.48932 0.52100 0.53898 0.54717 0.57971 0.58366 0.58879 0.59437 0.59685 0.60507 0.62632 0.64045 0.64513 0.65100 0.69774 0.71217 0.72165 0.76491 0.78598 0.79805 0.81541 0.86289 0.86521 0.90464 0.92382 0.93953 0.94476 0.94589 1.00311 1.03680 1.05201 1.11293 1.15613 1.17929 1.23047 1.28487 1.28730 1.48739 1.54708 1.55764 1.55988 1.61291 1.63654 1.66055 1.67630 1.70391 1.73142 1.76895 1.79604 1.87458 1.89836 1.92410 1.92583 1.96822 1.97028 1.99304 2.03089 2.04046 2.04110 2.09328 2.25456 2.32646 2.37301 2.40524 2.44869 2.48157 2.52578 2.58872 2.66651 2.69922 2.70055 2.72494 2.73591 2.74447 2.78286 2.81389 2.84558 2.92405 2.92663 2.94468 2.95855 3.12143 3.12681 3.16547 3.35447 3.42469 3.51614 3.65902 3.70259 3.79510 4.03099 4.14587 4.16452 4.82438 23.54685 23.93555 24.08275 24.13625 24.19682 24.25736 -4.52645163e-07 2.10231782e-07 -1.24111502e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -0.0000 0.0000 -29.5694 -34.0322 -38.8632 -3.8654 0.0047 -0.0036 4.5856 0.1227 -4.7083 -3.8654 0.0047 -0.0036 -6.6334 -216.7792 0.0715 -18.9596 -63.3619 0.0191 -2.9061 -82.5172 0.0054 0.0122 -245.7002 -1173.1901 -47.3194 -9.9630 -0.0155 -79.5264 0.1201 -0.0424 0.2170 -224.7024 -62.1235 -232.2149 0.0530 0.0326 -1.9265 0 -230.8301877 0.996607 0. 0.247453 4.666E-9 1.626E-5 3.4092539,0.0912318,-3.5004857,-2.8738525,0.0034943,-0.0026529 C01 [X(C6H4)] -0.0000005 0.0000002 -0.0000001 0.000018687 0.000029096 0.000000092 -0.000023339 -0.000030571 0.000007806 0.000014108 0.000033374 -0.000007720 -0.000016815 -0.000030175 -0.000000052 0.000021077 0.000029433 0.000007575 -0.000014241 -0.000030862 -0.000007713 0.000000738 -0.000001952 -0.000001138 0.000001941 -0.000003583 0.000000940 -0.000001823 0.000003196 0.000000989 -0.000000332 0.000002045 -0.000000779 72.0642 AuxInfo=1/0/N:2,3,1,4,6,5/E:(1,2,5,6)(3,4)/CRV:1.3,2.3,3.2,4.2,5.3,6.3/rA:10nC2C3C3C2C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s5;s6;s3;s2;/rC:-.5923,.9679,-.0002;.7781,.9023,.0002;1.4838,2.1245,-.0002;.7419,3.2787,-.001;-.6286,3.3442,-.0015;-1.3342,2.122,-.001;-1.1696,4.2833,-.0021;-2.418,2.1211,-.0013;2.5676,2.1254,.0002;1.3192,-.0367,.0008; Gaussian 16 GINC-NODE036 QSB14101 p-benzyne open shell singlet 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 72.0642 AuxInfo=1/0/N:2,3,1,4,6,5/E:(1,2,5,6)(3,4)/CRV:1.3,2.3,3.2,4.2,5.3,6.3/rA:10nC2C3C3C2C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s5;s6;s3;s2;/rC:-.5923,.9679,-.0002;.7781,.9023,.0002;1.4838,2.1245,-.0002;.7419,3.2787,-.001;-.6286,3.3442,-.0015;-1.3342,2.122,-.001;-1.1696,4.2833,-.0021;-2.418,2.1211,-.0013;2.5676,2.1254,.0002;1.3192,-.0367,.0008; p-benzyne open shell singlet Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 12 12 12 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "p-benzyne_oss.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 3 4 5 5 6 2 6 3 10 4 9 5 6 7 8 1.372 1.372 1.4113 1.0838 1.372 1.0838 1.372 1.4113 1.0838 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 4 3 4 4 6 1 1 5 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 3 10 10 4 9 9 5 6 7 7 5 8 8 125.4747 117.2613 122.6891 120.0496 117.264 120.0462 122.6897 125.4747 117.2613 122.6894 120.0493 117.264 122.69 120.046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 2 2 1 1 10 10 2 9 3 3 4 4 7 7 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 5 2 2 6 6 3 3 3 3 4 4 5 5 6 6 6 6 3 10 5 8 4 9 4 9 5 5 6 7 1 8 1 8 0.003 179.9985 0.003 179.9988 -0.0058 179.9985 179.9985 0.0028 0.003 179.9986 0.0029 179.9988 -0.0058 179.9983 179.9982 0.0023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01960 0.01993 0.02027 0.02757 0.02840 0.03622 0.04031 0.10004 0.10024 0.10794 0.11518 0.16642 0.18538 0.20471 0.25035 0.36115 0.36374 0.36402 0.36507 0.41755 0.43002 0.43177 0.49865 0.52560 Angle between quadratic step and forces= 35.05 degrees. 1 2 0.00005038 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.59270 2.59273 2.66700 2.04802 2.59273 2.04804 2.59270 2.66701 2.04802 2.04804 2.18995 2.04660 2.14133 2.09526 2.04664 2.09520 2.14134 2.18995 2.04660 2.14133 2.09526 2.04664 2.14134 2.09520 0.00005 3.14157 0.00005 3.14157 -0.00010 3.14157 3.14157 0.00005 0.00005 3.14157 0.00005 3.14157 -0.00010 3.14156 3.14156 0.00004 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00007 -0.00001 -0.00004 -0.00001 -0.00004 0.00006 -0.00001 -0.00001 0.00011 -0.00006 0.00003 0.00003 -0.00005 0.00004 0.00001 0.00011 -0.00006 0.00002 0.00003 -0.00005 0.00000 0.00005 -0.00005 0.00002 -0.00005 0.00002 0.00010 0.00003 0.00003 -0.00004 -0.00005 0.00002 -0.00005 0.00002 0.00010 0.00003 0.00003 -0.00004 -0.00004 -0.00003 0.00007 -0.00001 -0.00004 -0.00001 -0.00004 0.00006 -0.00001 -0.00001 0.00011 -0.00006 0.00003 0.00003 -0.00005 0.00004 0.00001 0.00011 -0.00006 0.00002 0.00003 -0.00005 0.00000 0.00005 -0.00005 0.00002 -0.00005 0.00002 0.00010 0.00003 0.00003 -0.00004 -0.00005 0.00002 -0.00005 0.00002 0.00010 0.00003 0.00003 -0.00004 2.59266 2.59269 2.66707 2.04801 2.59269 2.04803 2.59266 2.66707 2.04801 2.04803 2.19005 2.04654 2.14136 2.09529 2.04659 2.09524 2.14135 2.19005 2.04654 2.14136 2.09529 2.04659 2.14135 2.09524 0.00000 3.14159 -0.00000 -3.14159 -0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000008 0.000098 0.000050 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.782669e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 2 2 3 3 4 5 5 6 2 6 3 10 4 9 5 6 7 8 1.372 1.372 1.4113 1.0838 1.372 1.0838 1.372 1.4113 1.0838 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 4 3 4 4 6 1 1 5 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 3 10 10 4 9 9 5 6 7 7 5 8 8 125.4747 117.2613 122.6891 120.0496 117.264 120.0462 122.6897 125.4747 117.2613 122.6894 120.0493 117.264 122.69 120.046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 2 2 1 1 10 10 2 9 3 3 4 4 7 1 1 1 1 2 2 2 2 3 3 4 4 5 5 5 2 2 6 6 3 3 3 3 4 4 5 5 6 6 6 3 10 5 8 4 9 4 9 5 5 6 7 1 8 1 0.003 179.9985 0.003 -180.0012 -0.0058 -180.0015 -180.0015 0.0028 0.003 179.9986 0.0029 -180.0012 -0.0058 179.9983 179.9982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 10 10 10 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 1.371999 0.000000 2.376565 1.411317 0.000000 2.668269 2.376613 1.372015 0.000000 2.376613 2.818098 2.439195 1.371996 0.000000 1.372012 2.439195 2.818032 2.376565 1.411320 0.000000 3.365267 3.901863 3.420631 2.159409 1.083766 2.167531 0.000000 2.159437 3.420641 3.901806 3.365213 2.167503 1.083774 2.496650 0.000000 3.365215 2.167502 1.083774 2.159437 3.420638 3.901806 4.315435 4.985580 0.000000 2.159408 1.083765 2.167531 3.365269 3.901863 3.420629 4.985629 4.315435 2.496656 0.000000 6.9323229 5.6050619 3.0992188 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= 160 RedAO= T EigKep= 3.44D-06 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 166 166 166 166 166 MxSgAt= 10 MxSgA2= 10. 1 open 1 1 1 -230.830187724654 -230.830187725 1 0.9966 2.299120257588e+02 -9.071862041493e+02 2.604813273134e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2518388992 LenY= 2518360995 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. 0.9966 Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111 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. 3079 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=175821089. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.70D-14 3.03D-09 XBig12= 1.15D+02 3.99D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.70D-14 3.03D-09 XBig12= 1.66D+01 6.45D-01. 30 vectors produced by pass 2 Test12= 1.70D-14 3.03D-09 XBig12= 3.26D-01 1.08D-01. 30 vectors produced by pass 3 Test12= 1.70D-14 3.03D-09 XBig12= 4.26D-03 1.14D-02. 30 vectors produced by pass 4 Test12= 1.70D-14 3.03D-09 XBig12= 4.69D-05 1.15D-03. 30 vectors produced by pass 5 Test12= 1.70D-14 3.03D-09 XBig12= 3.93D-07 9.36D-05. 30 vectors produced by pass 6 Test12= 1.70D-14 3.03D-09 XBig12= 3.39D-09 7.81D-06. 21 vectors produced by pass 7 Test12= 1.70D-14 3.03D-09 XBig12= 1.91D-11 4.98D-07. 4 vectors produced by pass 8 Test12= 1.70D-14 3.03D-09 XBig12= 1.23D-13 5.54D-08. 1 vectors produced by pass 9 Test12= 1.70D-14 3.03D-09 XBig12= 8.42D-16 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 236 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.401 -2.399 85.862 0.014 -0.021 45.233 100.231 -1.672 98.302 0.016 -0.025 48.774 1 2 3 4 5 6 7 8 9 10 C C C C C C H H H H 13 13 13 13 13 13 1 1 1 1 0.44876 -0.03171 0.03168 -0.44876 0.03171 -0.03168 -0.00879 0.00879 -0.00879 0.00879 252.24793 -17.82290 17.80894 -252.24792 17.82332 -17.80936 -19.64424 19.64653 -19.64624 19.64395 90.00833 -6.35966 6.35467 -90.00833 6.35980 -6.35482 -7.00955 7.01037 -7.01027 7.00945 84.14085 -5.94508 5.94042 -84.14085 5.94522 -5.94056 -6.55261 6.55338 -6.55328 6.55251 1 2 3 4 5 6 7 8 9 10 -0.200180 0.126724 -0.014222 0.200177 -0.126725 0.014223 -0.022565 -0.001327 0.001327 0.022566 0.536271 -0.039612 -0.072890 -0.536268 0.039613 0.072890 0.015811 0.008082 -0.008082 -0.015811 -0.336091 -0.087112 0.087112 0.336091 0.087113 -0.087113 0.006755 -0.006755 0.006755 -0.006755 1 2 3 4 5 6 7 8 9 10 0.637917 -0.014149 0.079091 -0.637918 0.014150 -0.079092 0.005648 -0.019440 0.019441 -0.005649 -0.000269 0.000069 -0.000070 0.000284 -0.000074 0.000069 -0.000012 0.000011 -0.000011 0.000011 -0.000247 -0.000029 0.000106 0.000239 0.000027 -0.000100 -0.000003 -0.000013 0.000014 0.000003 0.866 -0.5 5.0E-4 -3.0E-4 5.0E-4 1.0 0.5 0.866 -3.0E-4 -0.5685 -0.3361 0.9046 -76.29 -45.1 121.39 -27.222 -16.093 43.315 -25.448 -15.044 40.491 1 C 13 -3.0E-4 5.0E-4 1.0 0.0842 0.9965 -5.0E-4 0.9965 -0.0842 3.0E-4 -0.0871 -0.0408 0.1279 -11.69 -5.476 17.166 -4.171 -1.954 6.125 -3.899 -1.827 5.726 2 C 13 -0.5711 0.8209 -6.0E-4 0.8209 0.5711 -1.0E-4 -3.0E-4 5.0E-4 1.0 -0.1279 0.0408 0.0871 -17.165 5.475 11.69 -6.125 1.954 4.171 -5.725 1.826 3.899 3 C 13 0.5 0.866 -3.0E-4 -3.0E-4 5.0E-4 1.0 0.866 -0.5 5.0E-4 -0.9046 0.3361 0.5685 -121.39 45.1 76.29 -43.315 16.093 27.222 -40.491 15.044 25.448 4 C 13 0.9965 -0.0842 4.0E-4 0.0842 0.9965 -4.0E-4 -3.0E-4 5.0E-4 1.0 -0.1279 0.0408 0.0871 -17.166 5.476 11.69 -6.125 1.954 4.171 -5.726 1.827 3.899 5 C 13 -3.0E-4 5.0E-4 1.0 0.8209 0.5711 -0.0 -0.5711 0.8209 -6.0E-4 -0.0871 -0.0408 0.1279 -11.69 -5.475 17.165 -4.171 -1.954 6.125 -3.899 -1.826 5.726 6 C 13 0.9898 -0.1427 4.0E-4 -3.0E-4 5.0E-4 1.0 0.1427 0.9898 -5.0E-4 -0.0234 0.0068 0.0166 -12.474 3.604 8.87 -4.451 1.286 3.165 -4.161 1.202 2.959 7 H 1 0.7859 0.6184 -1.0E-4 -3.0E-4 5.0E-4 1.0 -0.6184 0.7859 -6.0E-4 -0.0166 -0.0068 0.0234 -8.87 -3.604 12.474 -3.165 -1.286 4.451 -2.959 -1.202 4.161 8 H 1 -0.6184 0.7859 -6.0E-4 -3.0E-4 5.0E-4 1.0 0.7859 0.6184 -1.0E-4 -0.0234 0.0068 0.0166 -12.474 3.604 8.87 -4.451 1.286 3.165 -4.161 1.202 2.959 9 H 1 (Enter /opt/software/gaussian/g16/l716.exe) PT1025.700S 2025-08-17T05:56:19.000 -10.56497 -0.97918 -0.86302 -0.83757 -0.70713 -0.67086 -0.56306 -0.53585 -0.53563 -0.50489 -0.45868 -0.43446 -0.32500 -0.32248 -0.31889 -0.05468 -0.00044 0.00262 0.01382 0.02392 0.02496 0.03675 0.06477 0.06690 0.08733 0.09265 0.09466 0.09542 0.10783 0.13252 0.13314 0.13822 0.14088 0.14341 0.14704 0.15399 0.15557 0.15838 0.16234 0.16732 0.20481 0.20543 0.21852 0.22495 0.22811 0.25964 0.26293 0.26580 0.30555 0.30954 0.32674 0.34415 0.38014 0.38794 0.40283 0.48932 0.52100 0.53898 0.54717 0.57971 0.58366 0.58879 0.59437 0.59685 0.60507 0.62632 0.64045 0.64513 0.65100 0.69774 0.71217 0.72165 0.76491 0.78598 0.79805 0.81541 0.86289 0.86521 0.90464 0.92382 0.93953 0.94476 0.94589 1.00311 1.03680 1.05201 1.11293 1.15613 1.17929 1.23047 1.28487 1.28730 1.48739 1.54708 1.55764 1.55988 1.61291 1.63654 1.66055 1.67630 1.70391 1.73142 1.76895 1.79604 1.87458 1.89836 1.92410 1.92583 1.96822 1.97028 1.99304 2.03089 2.04046 2.04110 2.09328 2.25456 2.32646 2.37301 2.40524 2.44869 2.48157 2.52578 2.58872 2.66651 2.69922 2.70055 2.72494 2.73591 2.74447 2.78286 2.81389 2.84558 2.92405 2.92663 2.94468 2.95855 3.12143 3.12681 3.16547 3.35447 3.42469 3.51614 3.65902 3.70259 3.79510 4.03099 4.14587 4.16452 4.82438 23.54685 23.93555 24.08275 24.13625 24.19682 24.25736 -10.57583 -10.56664 -10.56621 -10.56549 -10.56506 -10.56497 -0.97918 -0.86302 -0.83757 -0.70713 -0.67086 -0.56306 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