Gaussian 16 19-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP SP #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) sp temperature=403.15 empiricaldispersion=gd3 guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.56199999999984 AuxInfo=1/0/N:5;6;10;14;18;19;23;27;31;32;36;40;44;45;49;52;56;57;58;59;1;2;3;4;7;8;9;11;12;13;15;16;17;20;21;22;24;25;26;28;29;30;33;34;35;37;38;39;41;42;43;46;47;48;50;51;53;54;55/rA:59nO0O0O0O0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0C0H0H0H0K0K0K0K0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3692,1.6554,1.1575;-2.1336,.4926,-2.0807;.1684,1.7711,.3807;-1.4193,-1.424,.9545;-2.377,.4447,-3.4405;-2.5539,1.8666,-4.0108;-1.6507,2.4568,-3.8206;-2.7403,1.8689,-5.0894;-3.4017,2.3574,-3.5201;-3.6596,-.3585,-3.7327;-3.8875,-.4186,-4.8018;-3.5497,-1.3783,-3.3487;-4.51,.1124,-3.2281;-1.2026,-.2299,-4.1777;-1.0732,-1.2523,-3.8058;-1.356,-.2806,-5.2603;-.2791,.3291,-3.9913;-1.2935,-2.675,1.5282;-2.5996,-3.4782,1.368;-3.4231,-2.9419,1.8519;-2.834,-3.5905,.304;-2.5383,-4.4776,1.8103;-.1519,-3.4649,.8584;.7895,-2.9164,.9702;-.0186,-4.4629,1.288;-.3627,-3.5793,-.2103;-.9825,-2.5523,3.0333;-.8772,-3.5249,3.5242;-.0477,-1.9986,3.1723;-1.7904,-2.0059,3.5323;-4.4344,2.2246,1.8293;-4.1356,2.3194,3.3388;-3.2392,2.928,3.4988;-4.9575,2.7683,3.9054;-3.9533,1.317,3.7412;-5.709,1.3776,1.641;-5.952,1.3097,.575;-5.539,.3662,2.0262;-6.5761,1.7972,2.1607;-4.713,3.6447,1.2987;-3.8226,4.2678,1.4334;-4.9471,3.5984,.2298;-5.5503,4.1307,1.8096;1.0575,2.4418,-.3031;2.7203,1.0904,-.5513;3.5937,1.7268,-.6599;2.6109,.6341,.4298;2.589,.4123,-1.392;.9136,2.6579,-1.6925;1.642,3.2482,-2.2343;.2265,2.043,-2.2687;1.8574,3.4646,.4964;1.1649,4.2338,.8531;2.3094,2.9893,1.3688;2.6362,3.9434,-.0989;-1.2153,.7852,2.2633;-3.5542,-.5404,-.2003;-2.0371,2.7146,-.7698;-.0173,-.4815,-.978; g16 Output=KOtBu_tet_rad_d_r_sC44C45_12ts_maqzvp.log nprocshared=40 mem=180GB oldchk=KOtBu_tet_rad_d_r_sC44C45_12ts chk=KOtBu_tet_rad_d_r_sC44C45_12ts_maqzvp #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/29=2,38=1,112=403150,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2101,72=12,74=-55,116=-2,124=31/1,2,3 4/5=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 99/5=1,9=1/99 sp ma-qzvp Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 12 1 1 1 39 39 39 39 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 38.9637079 38.9637079 38.9637079 38.9637079 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 0 1 1 1 3 3 3 3 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 22.4200000 22.4200000 22.4200000 22.4200000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) 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. (5D, 7F) 7 8 9 11 12 13 15 16 17 20 21 22 24 25 26 28 29 30 33 34 35 37 38 39 41 42 43 46 47 48 50 51 53 54 55 S 4 1.00 1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00 7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01 S 1 1.00 5.9853725000e-01 1.0000000000e+00 S 1 1.00 2.1397624000e-01 1.0000000000e+00 S 1 1.00 8.0316286000e-02 1.0000000000e+00 P 1 1.00 2.2920000000e+00 1.0000000000e+00 P 1 1.00 8.3800000000e-01 1.0000000000e+00 P 1 1.00 2.9200000000e-01 1.0000000000e+00 D 1 1.00 2.0620000000e+00 1.0000000000e+00 D 1 1.00 6.6200000000e-01 1.0000000000e+00 F 1 1.00 1.3970000000e+00 1.0000000000e+00 5 6 10 14 18 19 23 27 31 32 36 40 44 45 49 52 S 8 1.00 6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01 3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01 S 2 1.00 5.3026006299e+01 1.5258502776e+01 7.4897404492e-02 7.6136220983e-01 S 1 1.00 5.2403957464e+00 1.0000000000e+00 S 1 1.00 2.2905022379e+00 1.0000000000e+00 S 1 1.00 6.9673283006e-01 1.0000000000e+00 S 1 1.00 2.7599337363e-01 1.0000000000e+00 S 1 1.00 1.0739884389e-01 1.0000000000e+00 P 5 1.00 1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00 8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01 P 1 1.00 4.6050725555e-01 1.0000000000e+00 P 1 1.00 1.8937530913e-01 1.0000000000e+00 P 1 1.00 7.5983791611e-02 1.0000000000e+00 D 1 1.00 1.8480000000e+00 1.0000000000e+00 D 1 1.00 6.4900000000e-01 1.0000000000e+00 D 1 1.00 2.2800000000e-01 1.0000000000e+00 F 1 1.00 1.4190000000e+00 1.0000000000e+00 F 1 1.00 4.8500000000e-01 1.0000000000e+00 G 1 1.00 1.0110000000e+00 1.0000000000e+00 S 1 1.00 3.5799614630e-02 1.0000000000e+00 P 1 1.00 2.5327930537e-02 1.0000000000e+00 1 2 3 4 S 8 1.00 1.1650646908e+05 1.7504349724e+04 3.9934513230e+03 1.1330063186e+03 3.6999569594e+02 1.3362074349e+02 5.2035643649e+01 2.1461939313e+01 4.0383857939e-05 3.1255139004e-04 1.6341473495e-03 6.8283224757e-03 2.4124410221e-02 7.2730206154e-02 1.7934429892e-01 3.3059588895e-01 S 2 1.00 8.9835051252e+01 2.6428010844e+01 9.6468652996e-02 9.4117481120e-01 S 1 1.00 9.2822824649e+00 1.0000000000e+00 S 1 1.00 4.0947728533e+00 1.0000000000e+00 S 1 1.00 1.3255349078e+00 1.0000000000e+00 S 1 1.00 5.1877230787e-01 1.0000000000e+00 S 1 1.00 1.9772676454e-01 1.0000000000e+00 P 5 1.00 1.9115255810e+02 4.5233356739e+01 1.4353465922e+01 5.2422371832e+00 2.0792418599e+00 2.5115697705e-03 2.0039240864e-02 9.3609064762e-02 3.0618127124e-01 6.7810501439e-01 P 1 1.00 8.4282371424e-01 1.0000000000e+00 P 1 1.00 3.3617694891e-01 1.0000000000e+00 P 1 1.00 1.2863997974e-01 1.0000000000e+00 D 1 1.00 3.7750000000e+00 1.0000000000e+00 D 1 1.00 1.3000000000e+00 1.0000000000e+00 D 1 1.00 4.4400000000e-01 1.0000000000e+00 F 1 1.00 2.6660000000e+00 1.0000000000e+00 F 1 1.00 8.5900000000e-01 1.0000000000e+00 G 1 1.00 1.8460000000e+00 1.0000000000e+00 S 1 1.00 6.5908921513e-02 1.0000000000e+00 P 1 1.00 4.2879993247e-02 1.0000000000e+00 56 57 58 59 S 11 1.00 2.0220751391e+06 3.0304465568e+05 6.9013938490e+04 1.9559244615e+04 6.3838934901e+03 2.3053502858e+03 8.9914418101e+02 3.7259500133e+02 1.6197635247e+02 7.3085553853e+01 3.3595644762e+01 1.0144874011e-05 7.8783500963e-05 4.1380919674e-04 1.7427571893e-03 6.3004086126e-03 2.0125347032e-02 5.6966060520e-02 1.3882654093e-01 2.7132285414e-01 3.6383620662e-01 2.4724464776e-01 S 4 1.00 6.8549855365e+02 2.1166163373e+02 8.0851405131e+01 3.5108667236e+01 4.4367463797e-03 4.2502718169e-02 1.8467742018e-01 2.9353173891e-01 S 1 1.00 1.4409437283e+01 1.0000000000e+00 S 1 1.00 6.8697147262e+00 1.0000000000e+00 S 1 1.00 3.2121883687e+00 1.0000000000e+00 S 1 1.00 1.2610484365e+00 1.0000000000e+00 S 1 1.00 6.1438946301e-01 1.0000000000e+00 S 1 1.00 2.7264370973e-01 1.0000000000e+00 S 1 1.00 7.7173005207e-02 1.0000000000e+00 S 1 1.00 4.0918397569e-02 1.0000000000e+00 S 1 1.00 1.7055762425e-02 1.0000000000e+00 P 9 1.00 3.4696649718e+03 8.2202356107e+02 2.6658406636e+02 1.0128048161e+02 4.2429490761e+01 1.8912083912e+01 8.7017779030e+00 4.0854567599e+00 1.8667286060e+00 2.1340225970e-04 1.8637844836e-03 1.0211431546e-02 4.0799604728e-02 1.2257473393e-01 2.6405833679e-01 3.8227164575e-01 2.9998812383e-01 7.8007265591e-02 P 5 1.00 2.7544639057e+01 9.2098893609e+00 1.7232877425e+00 7.7969303735e-01 3.4379047862e-01 -5.8222994163e-03 -2.6787531329e-02 3.0666847665e-01 6.6927944165e-01 6.0376468615e-01 P 1 1.00 1.4346681918e-01 1.0000000000e+00 P 1 1.00 6.8000000000e-02 1.0000000000e+00 P 1 1.00 3.2000000000e-02 1.0000000000e+00 P 1 1.00 1.5300000000e-02 1.0000000000e+00 D 1 1.00 1.7000000000e+00 1.0000000000e+00 D 1 1.00 5.1000000000e-01 1.0000000000e+00 D 1 1.00 1.8000000000e-01 1.0000000000e+00 D 1 1.00 5.4000000000e-02 1.0000000000e+00 F 1 1.00 2.6700000000e-01 1.0000000000e+00 S 1 1.00 5.6852541417e-03 1.0000000000e+00 P 1 1.00 5.1000000000e-03 1.0000000000e+00 1 8 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 8 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 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 19 No pseudopotential on this center. 57 19 No pseudopotential on this center. 58 19 No pseudopotential on this center. 59 19 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=131 59 59 59 1.00e+00 60 F Grimme-D3 -0.0041454229 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.1561385 0.1457201 0.1333230 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= 2885 2885 2885 2885 2885 MxSgAt= 59 MxSgA2= 59. 1 open 1 1 1 -3331.53136589296 -3331.58983058342 -0.058464690461 -3331.65034427536 -0.060513691947 -3331.65047075909 -0.000126483728 -3331.65056070480 -0.000089945705 -3331.65056439560 -0.000003690807 -3331.65056467346 -0.000000277853 -3331.65056470915 -0.000000035692 -3331.65056472383 -0.000000014682 -3331.65056473105 -0.000000007219 -3331.65056473397 -0.000000002924 -3331.65056473533 -0.000000001352 -3331.65056473625 -0.000000000926 -3331.65056473675 -0.000000000499 -3331.65056473568 0.000000001073 -3331.65056473119 0.000000004489 -3331.65056472634 0.000000004845 -3331.65056472422 0.000000002128 -3331.65056472397 0.000000000251 -3331.65056472399 -0.000000000028 -3331.65056472406 -0.000000000063 -3331.65056472412 -0.000000000060 -3331.65056472399 0.000000000124 -3331.65056472 23 0.7773 3.320704854845e+03 -1.498609751121e+04 4.776891971009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 24159191040 LenX= 24140895293 LenY= 24131814111 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. 0.7773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H H C H H H C C H H H C H H C H H H K K K K 17 17 17 17 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 13 1 1 13 1 1 1 39 39 39 39 0.00054 -0.00114 -0.00192 -0.00003 0.00008 0.00057 -0.00013 -0.00001 -0.00002 -0.00019 -0.00000 0.00001 0.00001 0.00021 -0.00001 -0.00001 -0.00006 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.02670 0.29742 -0.00866 -0.00378 -0.00886 0.08501 -0.00762 -0.00852 0.02427 -0.00202 -0.00138 -0.00013 0.00024 0.00004 0.02732 0.00172 -0.32907 0.68897 1.16383 0.01600 0.09507 0.64630 -0.59451 -0.06278 -0.07829 -0.20919 -0.00981 0.06546 0.03575 0.23433 -0.03119 -0.04319 -0.26543 -0.01132 0.02688 0.00754 -0.00165 -0.00013 0.00859 0.13263 0.00590 -0.00539 0.00018 -0.00198 -0.00282 0.00095 -0.01203 0.02846 -0.00277 0.00794 -0.00117 0.01813 0.00013 -0.00007 0.00844 -0.02639 0.00993 0.01001 -0.00844 -30.01235 334.35225 -38.69679 -16.91046 -39.59361 95.56915 -34.05313 -38.07258 27.28684 -9.03096 -6.17885 -0.58605 0.04979 0.00882 5.70575 0.36002 -0.11742 0.24584 0.41528 0.00571 0.03392 0.23062 -0.21214 -0.02240 -0.02794 -0.07464 -0.00350 0.02336 0.01276 0.08362 -0.01113 -0.01541 -0.09471 -0.00404 0.00959 0.00269 -0.00059 -0.00004 0.00306 0.04733 0.00210 -0.00192 0.00007 -0.00071 -0.00100 0.00034 -0.00429 0.01016 -0.00099 0.00283 -0.00042 0.00647 0.00005 -0.00003 0.00301 -0.00942 0.00354 0.00357 -0.00301 -10.70915 119.30520 -13.80798 -6.03407 -14.12799 34.10145 -12.15100 -13.58524 9.73662 -3.22247 -2.20477 -0.20912 0.01777 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