Gaussian 16 13-May-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 0 0 0 0 0 0 0 472.61549999999977 AuxInfo=1/0/N:5;6;10;14;18;19;23;27;31;32;36;40;44;45;52;53;56;57;59;61;63;48;49;50;51;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;54;55;58;60;62;64;65;66/rA:66nO0O0O0O0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0K0K0K0K0C0C0H0H0C0C0H0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8664,2.4741,.9459;-1.0356,.2742,-1.8484;1.565,1.9814,.0159;-.2041,-.7259,1.5624;-1.4059,-.1669,-3.1054;-1.5065,1.017,-4.0883;-.5399,1.5284,-4.1521;-1.7923,.7046,-5.0977;-2.2568,1.7304,-3.7298;-2.7767,-.869,-3.0494;-3.1065,-1.2329,-4.0278;-2.7239,-1.7241,-2.3669;-3.5312,-.1701,-2.6727;-.3691,-1.1667,-3.656;-.2986,-2.0304,-2.9855;-.6254,-1.5342,-4.6546;.6139,-.6864,-3.7127;-.1474,-1.7876,2.4454;-1.5275,-2.4634,2.5716;-2.2622,-1.7365,2.9348;-1.8508,-2.8261,1.5898;-1.5207,-3.3126,3.2621;.8659,-2.8429,1.9597;1.8577,-2.3867,1.8725;.9426,-3.6991,2.6373;.5657,-3.2152,.9743;.2856,-1.306,3.8444;.3466,-2.1208,4.5727;1.2705,-.8312,3.7808;-.4336,-.5692,4.2185;-2.7975,3.3707,1.4359;-2.3527,3.9199,2.8058;-1.3834,4.4195,2.7041;-3.0642,4.6387,3.2244;-2.2472,3.0936,3.5172;-4.1684,2.6873,1.609;-4.5132,2.304,.6426;-4.0748,1.8463,2.3045;-4.9336,3.3668,1.9975;-2.9662,4.5588,.4683;-2.0057,5.07,.3421;-3.2983,4.1923,-.5092;-3.6976,5.2923,.822;2.4257,2.2363,-.9255;2.2571,1.9273,-2.2448;3.0143,2.1807,-2.9743;1.3665,1.41,-2.5934;.2615,1.7285,2.1756;-2.3632,.0121,.3389;-.6221,2.7553,-1.2892;1.0977,-.5459,-.6527;3.7091,2.9209,-.4755;3.4234,4.2045,.3509;4.345,3.1695,-1.3283;4.2585,2.2247,.169;2.723,5.2385,-.4762;4.6787,4.7297,.9757;2.7382,3.8646,1.1453;3.2141,6.4941,-.6603;1.7995,4.9401,-.9616;5.1365,5.9938,.7671;5.2398,4.0457,1.6052;4.426,6.9076,-.0518;2.672,7.1953,-1.2858;6.0613,6.313,1.2356;4.8043,7.9088,-.2105; g16 Output=K3OtBu3KOCCH22_PhHatt_2_d_irc+0_5_maqzvp.log nprocshared=24 mem=90GB oldchk=K3OtBu3KOCCH22_PhHatt_2_d_irc+0_5 chk=K3OtBu3KOCCH22_PhHatt_2_d_irc+0_5_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 60 61 62 63 64 65 66 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 39 39 39 39 12 12 1 1 12 12 1 12 1 12 1 12 1 1 1 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 38.9637079 38.9637079 38.9637079 38.9637079 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 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 3 3 3 3 0 0 1 1 0 0 1 0 1 0 1 0 1 1 1 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 22.4200000 22.4200000 22.4200000 22.4200000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/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 54 55 58 60 62 64 65 66 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 52 53 56 57 59 61 63 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 48 49 50 51 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 19 No pseudopotential on this center. 49 19 No pseudopotential on this center. 50 19 No pseudopotential on this center. 51 19 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 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=131 66 66 66 1.00e+00 60 T Grimme-D3 -0.0049110886 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.1388743 0.0841484 0.0825332 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= 3290 3268 3275 3279 3290 MxSgAt= 66 MxSgA2= 66. 1 open 1 1 1 -3523.29724349187 -3523.36657467613 -0.069331184264 -3523.43826888201 -0.071694205883 -3523.43841690954 -0.000148027523 -3523.43850922309 -0.000092313549 -3523.43851398162 -0.000004758539 -3523.43851425632 -0.000000274692 -3523.43851428356 -0.000000027243 -3523.43851428895 -0.000000005393 -3523.43851429022 -0.000000001262 -3523.43851429144 -0.000000001229 -3523.43851429209 -0.000000000644 -3523.43851429226 -0.000000000176 -3523.43851429133 0.000000000939 -3523.43851429213 -0.000000000805 -3523.43851428969 0.000000002443 -3523.43851428586 0.000000003829 -3523.43851428474 0.000000001116 -3523.43851428468 0.000000000060 -3523.43851428464 0.000000000042 -3523.43851428465 -0.000000000011 -3523.43851428450 0.000000000151 -3523.43851428475 -0.000000000251 -3523.43851428 23 0.7813 3.511626024257e+03 -1.688228455110e+04 5.564770819435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12055505965 LenY= 12043510133 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. 0.7813 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 60 61 62 63 64 65 66 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 K K K K C C H H C C H C H C H C H H H 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 39 39 39 39 13 13 1 1 13 13 1 13 1 13 1 13 1 1 1 0.00008 0.00008 0.00268 0.00007 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 0.00000 -0.00075 0.00363 0.00003 0.00015 -0.00017 -0.00004 0.00038 -0.00006 0.06828 -0.03044 -0.00120 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