Gaussian 16 3-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM062X GenECP SP #pnosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) sp temperature=403.15 empiricaldispersion=gd3 412.5619999999998 0 1 AuxInfo=1/0/N:9;10;14;18;22;23;27;31;35;36;40;44;48;49;53;57;1;4;7;8;2;3;5;6;11;12;13;15;16;17;19;20;21;24;25;26;28;29;30;32;33;34;37;38;39;41;42;43;45;46;47;50;51;52;54;55;56;58;59;60/rA:60nK0O0O0K0O0O0K0K0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5801,-.5738,-.2047;-3.2626,1.7184,.9344;-2.2678,.2582,-2.2676;-1.9471,2.5477,-1.1235;.2541,1.7151,-.0636;-1.3842,-1.4177,.8569;-.0711,-.5748,-1.2001;-1.0632,.8736,1.9915;-2.6425,.056,-3.5814;-2.8493,1.4043,-4.3;-1.9178,1.9799,-4.2754;-3.1486,1.2851,-5.3463;-3.6275,1.9789,-3.7862;-3.9613,-.7394,-3.6523;-4.2918,-.9216,-4.6799;-3.8321,-1.7087,-3.1588;-4.7516,-.1866,-3.133;-1.5574,-.7355,-4.3388;-1.4061,-1.7065,-3.8551;-1.8172,-.9141,-5.3871;-.6129,-.1815,-4.3112;-1.2204,-2.6468,1.4651;-2.5317,-3.4563,1.4132;-3.3253,-2.9035,1.9275;-2.8303,-3.6051,.3698;-2.4414,-4.4398,1.8853;-.1201,-3.4602,.7547;.8259,-2.9093,.7929;.0395,-4.4437,1.2082;-.3943,-3.6091,-.2953;-.8171,-2.4708,2.9427;-.679,-3.4252,3.4608;.1227,-1.9112,3.0028;-1.5932,-1.9057,3.4701;-4.2377,2.4161,1.6197;-3.8168,2.6376,3.0866;-2.8771,3.1997,3.1181;-4.5647,3.1921,3.6623;-3.6612,1.6694,3.5749;-5.5689,1.6382,1.6104;-5.8964,1.4824,.5769;-5.4254,.6599,2.0816;-6.3682,2.1604,2.146;-4.4752,3.794,.9703;-3.5433,4.3693,.9803;-4.7902,3.6599,-.0701;-5.243,4.3791,1.4867;1.432,2.4335,-.0039;2.5562,1.6939,-.7562;3.5077,2.2348,-.7345;2.7138,.7086,-.3044;2.266,1.5542,-1.803;1.2518,3.8242,-.6449;.4637,4.3719,-.1169;2.1653,4.4266,-.6135;.9547,3.7105,-1.693;1.8746,2.6286,1.4602;1.0982,3.1717,2.01;2.018,1.6511,1.9333;2.8098,3.1906,1.5488; g16 Output=KOtBu4_s_maqzvp.log nprocshared=32 mem=128GB chk=KOtBu4_s_maqzvp #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/38=1,112=403150,172=1/1 2/12=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=2101,72=12,74=-55,124=31/1,2,3 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 99/5=1,9=1/99 sp ma-qzvp 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 39 16 16 39 16 16 39 39 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 1 12 1 1 1 38.9637079 15.9949146 15.9949146 38.9637079 15.9949146 15.9949146 38.9637079 38.9637079 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 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 3 0 0 3 3 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 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 -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 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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) 11 12 13 15 16 17 19 20 21 24 25 26 28 29 30 32 33 34 37 38 39 41 42 43 45 46 47 50 51 52 54 55 56 58 59 60 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 9 10 14 18 22 23 27 31 35 36 40 44 48 49 53 57 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 2 3 5 6 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 1 4 7 8 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 19 No pseudopotential on this center. 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 19 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 19 No pseudopotential on this center. 8 19 No pseudopotential on this center. 9 6 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 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 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 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 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 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 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 1 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 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 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 60 60 60 1.00e+00 60 T Grimme-D3 -0.0042047215 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 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 0 412.5619999999998 AuxInfo=1/0/N:9;10;14;18;22;23;27;31;35;36;40;44;48;49;53;57;1;4;7;8;2;3;5;6;11;12;13;15;16;17;19;20;21;24;25;26;28;29;30;32;33;34;37;38;39;41;42;43;45;46;47;50;51;52;54;55;56;58;59;60/rA:60nK0O0O0K0O0O0K0K0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5801,-.5738,-.2047;-3.2626,1.7184,.9344;-2.2678,.2582,-2.2676;-1.9471,2.5477,-1.1235;.2541,1.7151,-.0636;-1.3842,-1.4177,.8569;-.0711,-.5748,-1.2001;-1.0632,.8736,1.9915;-2.6425,.056,-3.5814;-2.8493,1.4043,-4.3;-1.9178,1.9799,-4.2753;-3.1486,1.285,-5.3463;-3.6275,1.9789,-3.7861;-3.9613,-.7394,-3.6523;-4.2917,-.9216,-4.6799;-3.8321,-1.7087,-3.1588;-4.7516,-.1866,-3.133;-1.5574,-.7355,-4.3387;-1.4061,-1.7065,-3.8551;-1.8172,-.9141,-5.387;-.6129,-.1815,-4.3112;-1.2204,-2.6468,1.4651;-2.5317,-3.4563,1.4132;-3.3253,-2.9035,1.9275;-2.8303,-3.6051,.3698;-2.4414,-4.4398,1.8853;-.1201,-3.4602,.7547;.8259,-2.9094,.7929;.0395,-4.4437,1.2082;-.3943,-3.6091,-.2953;-.8171,-2.4708,2.9427;-.679,-3.4252,3.4608;.1227,-1.9112,3.0028;-1.5932,-1.9057,3.4701;-4.2377,2.4161,1.6197;-3.8168,2.6376,3.0866;-2.8771,3.1996,3.1181;-4.5647,3.1921,3.6623;-3.6612,1.6694,3.5749;-5.5689,1.6382,1.6104;-5.8964,1.4824,.5769;-5.4254,.6599,2.0816;-6.3682,2.1604,2.146;-4.4752,3.794,.9703;-3.5433,4.3693,.9803;-4.7902,3.6599,-.0701;-5.243,4.3791,1.4867;1.432,2.4335,-.0039;2.5562,1.6939,-.7562;3.5077,2.2348,-.7345;2.7138,.7086,-.3044;2.266,1.5542,-1.803;1.2518,3.8242,-.6449;.4637,4.3719,-.1169;2.1653,4.4266,-.6134;.9547,3.7105,-1.693;1.8746,2.6286,1.4602;1.0982,3.1717,2.01;2.018,1.6511,1.9333;2.8098,3.1906,1.5488; 0.1424101 0.1419672 0.1414151 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= 2880 2821 2854 2868 2880 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 1 1 -3330.63942641539 -3326.23011427572 4.409312139665 -3331.85813272000 -5.628018444271 -3332.23068871386 -0.372555993863 -3332.31679669702 -0.086107983159 -3332.34848630808 -0.031689611067 -3332.35402028615 -0.005533978067 -3332.35463526472 -0.000614978571 -3332.35464400885 -0.000008744131 -3332.35464456751 -0.000000558659 -3332.35464464704 -0.000000079532 -3332.35464465611 -0.000000009065 -3332.35464465836 -0.000000002251 -3332.35464465857 -0.000000000213 -3332.35464465835 0.000000000227 -3332.35464466 15 3.321379837819e+03 -1.500801143485e+04 4.787622700378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 17179869184 LenX= 17161172154 LenY= 17151878802 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. 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7.17434 7.18404 7.18473 7.18553 7.21445 7.21483 7.21591 7.21599 7.21624 7.22115 7.22145 7.22181 7.23617 7.23709 7.23750 7.23779 7.25677 7.25723 7.26719 7.26792 7.26831 7.28040 7.28200 7.28383 7.30684 7.30734 7.30740 7.30743 7.32813 7.32823 7.32844 7.32849 7.32872 7.32892 7.33351 7.33357 7.35253 7.35275 7.35793 7.35814 7.35855 7.36256 7.36280 7.36287 7.40027 7.40054 7.40073 7.41354 7.45336 7.45380 7.45402 7.45971 7.46277 7.46294 7.46773 7.46786 7.46818 7.46833 7.46869 7.46918 7.47503 7.47526 7.47560 7.47726 7.47753 7.49137 7.49179 7.49225 7.49242 7.49576 7.49671 7.49756 7.50540 7.50654 7.51587 7.51646 7.51672 7.52379 7.52427 7.52469 7.53520 7.53597 7.53910 7.53967 7.54018 7.54239 7.54262 7.54289 7.54624 7.55060 7.55089 7.55111 7.58505 7.59125 7.59140 7.59162 7.59449 7.59469 7.59500 7.59803 7.59840 7.60087 7.60718 7.60764 7.60809 7.60959 7.60967 7.60983 7.62375 7.63849 7.63877 7.63919 7.66575 7.66660 7.66724 7.67266 7.67333 7.67473 7.67506 7.67542 7.70308 7.70316 7.71572 7.71634 7.71678 7.73200 7.73223 7.73235 7.74345 7.74780 7.74825 7.74879 7.75633 7.75693 7.76010 7.76094 7.76141 7.76624 7.76641 7.76648 7.77285 7.77311 7.77333 7.77368 7.77413 7.78093 7.78140 7.78185 7.79608 7.81535 7.81612 7.81704 7.84505 7.84513 7.85082 7.85093 7.85103 7.85513 7.85544 7.85576 7.91759 7.91802 7.91864 7.92694 7.92712 7.92741 7.93096 7.93145 7.94638 7.94874 7.95109 7.95124 7.95156 7.95326 7.95342 7.95358 7.98891 7.98896 7.98903 7.99358 7.99841 7.99860 7.99890 7.99935 7.99955 8.00035 8.00049 8.00064 8.01527 8.01545 8.01572 8.01819 8.01858 8.02058 8.02074 8.02080 8.05134 8.07308 8.07323 8.07334 8.18129 8.18142 8.18174 8.18443 8.18455 8.18833 8.18858 8.18863 8.20742 8.20766 8.20806 8.21609 8.21689 8.21744 8.21820 8.21841 8.21904 8.21922 8.21949 8.22409 8.24051 8.24070 8.24247 8.24276 8.24302 8.24632 8.24791 8.24801 8.24821 8.24933 8.24953 8.24970 8.28929 8.29008 8.29013 8.29030 8.32099 8.32147 8.32160 8.32179 8.32201 8.32355 8.32400 8.32427 8.32780 8.32805 8.32823 8.33324 8.33918 8.33949 8.33962 8.34385 8.34796 8.34929 8.34953 8.34973 8.35192 8.35199 8.35214 8.35253 8.35279 8.35803 8.35829 8.35853 8.37802 8.37840 8.37872 8.38581 8.38596 8.38610 8.38931 8.39008 8.40400 8.41060 8.41132 8.41172 8.44667 8.44693 8.44757 8.44790 8.44806 8.46061 8.46081 8.46127 8.49539 8.49559 8.49576 8.49974 8.50008 8.50898 8.50946 8.50984 8.53053 8.53774 8.53839 8.53897 8.56022 8.56064 8.56080 8.56087 8.56099 8.56162 8.56255 8.56297 8.57347 8.57894 8.57898 8.57912 8.59331 8.59359 8.59389 8.59564 8.68081 8.68115 8.68120 8.68697 8.69200 8.69258 8.69982 8.70002 8.70028 8.70219 8.70269 8.70328 8.72776 8.72790 8.72794 8.72806 8.72807 8.73331 8.73357 8.73383 8.74986 8.76752 8.76769 8.76783 8.79199 8.79920 8.79927 8.79933 8.80287 8.80780 8.80791 8.81029 8.81045 8.81050 8.81178 8.81191 8.81199 8.81470 8.81490 8.81507 8.82439 8.82498 8.82704 8.82757 8.82792 8.83429 8.83438 8.83475 8.87465 8.87517 8.87576 8.87797 8.87820 8.87856 8.88173 8.88204 8.88871 8.89165 8.89190 8.89219 8.90315 8.90388 8.90444 8.91089 8.91100 8.91105 8.91205 8.91210 8.91523 8.91544 8.91583 8.92113 8.94634 8.94720 8.94756 8.95623 8.95654 8.95929 8.96021 8.96106 9.02992 9.03396 9.03406 9.03409 9.07551 9.07742 9.07759 9.07774 9.12668 9.12714 9.12752 9.13027 9.13049 9.13150 9.13255 9.13293 9.13316 9.13389 9.13411 9.13427 9.45314 9.45362 9.45389 9.45713 9.45766 9.46192 9.46195 9.46223 9.50335 9.53045 9.53071 9.53090 9.59436 9.59441 9.59451 9.59499 9.59520 9.59936 9.59947 9.59955 9.60388 9.60395 9.60402 9.60581 9.61020 9.61267 9.61282 9.61291 9.63235 9.63251 9.63299 9.63440 9.63464 9.63488 9.63546 9.63584 9.64320 9.64413 9.64489 9.64637 9.65697 9.65721 9.65740 9.65807 9.65807 9.65822 9.65872 9.65887 9.70204 9.70246 9.70301 9.70460 9.70512 9.72252 9.72307 9.72353 9.72434 9.72465 9.72478 9.72752 9.75163 9.75211 9.75246 9.75272 9.75353 9.75943 9.75993 9.76074 9.78181 9.78190 9.78195 9.79084 9.93800 9.93872 9.93976 9.94575 9.94834 9.94869 9.94892 9.94919 9.94926 9.94927 9.95055 9.95137 10.01725 10.01767 10.01818 10.03731 10.03772 10.04294 10.04311 10.04325 10.11121 10.11310 10.11325 10.11335 10.12244 10.12254 10.12270 10.12315 10.12322 10.12331 10.12344 10.12351 10.16101 10.16192 10.16203 10.16215 10.20281 10.20303 10.20335 10.21193 10.21220 10.21232 10.21298 10.21310 10.30688 10.30761 10.30813 10.31423 10.31451 10.31504 10.31533 10.31575 10.47500 10.47984 10.48002 10.48014 10.50676 10.53719 10.53750 10.53775 11.07043 11.08624 11.08637 11.08660 11.14298 11.16009 11.16035 11.16044 11.38806 11.38849 11.38992 11.39008 11.39035 11.39442 11.39531 11.39597 11.89352 11.89430 11.89451 11.98923 11.99019 11.99047 11.99143 12.01194 12.01377 12.01473 12.02571 12.02589 12.02646 12.02792 12.02924 12.03028 12.09642 12.09740 12.09906 12.10027 12.10185 12.14549 12.14624 12.14665 12.14819 12.14847 12.14879 12.17450 12.17485 12.17782 12.17878 12.17949 12.29416 12.29463 12.29508 12.31496 12.44523 12.44586 12.44752 12.47303 12.47637 12.47857 12.48534 12.48738 12.79446 12.79487 12.79499 12.80607 12.80700 12.80813 12.81650 12.81717 13.12247 13.12279 13.12304 13.13443 13.16732 13.16740 13.16892 13.16909 13.16933 13.17270 13.17281 13.17287 13.42675 13.46671 13.46732 13.46786 14.27098 14.38938 14.39063 14.39150 14.97753 14.98054 14.98348 15.00674 28.86891 28.86908 28.86927 28.88438 29.13489 29.13513 29.13540 29.14637 29.26439 29.26453 29.26947 29.26954 29.26970 29.27064 29.27083 29.27091 48.32004 48.40506 48.40615 48.40715 50.02203 50.02473 50.02724 50.05417 146.36877 146.36908 146.36942 146.38359 146.66496 146.66514 146.66540 146.67478 146.77454 146.77469 146.78157 146.78164 146.78177 146.78253 146.78272 146.78282 251.41407 251.51286 251.51415 251.51535 342.89962 342.90412 342.90832 342.95321 Mulliken charges: 1 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 K O O K O O K K 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 H C H H H 1.113260 -0.739593 -0.741628 1.120881 -0.739558 -0.739616 1.119930 1.110251 0.449166 -0.978944 0.243102 0.221375 0.242896 -0.984790 0.221112 0.243565 0.243492 -0.982948 0.243052 0.221263 0.242900 0.447726 -0.985663 0.243289 0.243885 0.221127 -0.979630 0.243588 0.221309 0.241955 -0.981657 0.221246 0.242871 0.243364 0.446350 -0.990222 0.245245 0.220721 0.243034 -0.982081 0.244058 0.243096 0.221096 -0.975021 0.241760 0.243627 0.221468 0.450476 -0.978785 0.221314 0.241955 0.244151 -0.984621 0.244313 0.221272 0.243064 -0.987020 0.242612 0.244582 0.220976 -0.00000 -0.0015 -0.0020 0.0050 0.0056 -184.5817 -184.6644 -184.6462 -0.0114 -0.0121 -0.0489 0.0490 -0.0336 -0.0154 -0.0114 -0.0121 -0.0489 908.8100 -288.8144 108.0095 300.6343 -139.2669 11.8178 329.2632 -93.8261 -3.1481 14.0570 -8323.7143 -5671.2127 -5413.4545 684.7481 -58.9465 456.0746 -35.8829 -177.7452 51.2602 -2369.4064 -2374.8389 -1835.0549 -31.0969 21.2137 157.1224 GINC-AMD08 QSB14101 2026-03-03T00:00:00.000 0 sp ma-qzvp 0 1 Version=ES64L-G16RevC.01 HF=-3332.3546447 RMSD=2.358e-09 Dipole=-0.0005762,-0.0007816,0.001958 Quadrupole=0.0364659,-0.025013,-0.011453,-0.0084707,-0.0089598,-0.0363208 PG=C01 [X(C16H36K4O4)] 0 -3.580141 -0.57378 -0.204683 0 -3.262578 1.718403 0.934379 0 -2.267776 0.258206 -2.267582 0 -1.947139 2.547706 -1.123537 0 0.254071 1.715126 -0.063598 0 -1.38425 -1.417685 0.856928 0 -0.071074 -0.574797 -1.200077 0 -1.063153 0.873634 1.991518 0 -2.642456 0.055958 -3.581411 0 -2.84935 1.404271 -4.300023 0 -1.917837 1.979905 -4.275346 0 -3.148597 1.285049 -5.346275 0 -3.627504 1.978871 -3.786147 0 -3.961334 -0.739426 -3.652299 0 -4.291746 -0.921623 -4.679899 0 -3.83208 -1.708734 -3.158797 0 -4.751612 -0.186584 -3.13305 0 -1.557408 -0.735458 -4.338749 0 -1.406095 -1.70653 -3.855112 0 -1.817244 -0.914074 -5.387047 0 -0.612912 -0.181484 -4.311182 0 -1.220441 -2.646803 1.46506 0 -2.531738 -3.456315 1.413222 0 -3.325311 -2.90348 1.927533 0 -2.830295 -3.605138 0.369841 0 -2.441369 -4.439829 1.885302 0 -0.120082 -3.460158 0.754709 0 0.825887 -2.909351 0.792925 0 0.039482 -4.443671 1.208168 0 -0.394348 -3.609129 -0.295264 0 -0.817064 -2.47077 2.942739 0 -0.678983 -3.425178 3.460825 0 0.12269 -1.911187 3.002814 0 -1.59318 -1.905653 3.470129 0 -4.237697 2.416142 1.619722 0 -3.816806 2.637599 3.086563 0 -2.877126 3.199648 3.118128 0 -4.56471 3.19205 3.662327 0 -3.661167 1.669403 3.57492 0 -5.5689 1.638245 1.610408 0 -5.896395 1.482397 0.576918 0 -5.425384 0.659864 2.0816 0 -6.368181 2.160382 2.146039 0 -4.475221 3.793973 0.970295 0 -3.543264 4.369345 0.980265 0 -4.790164 3.659936 -0.07008 0 -5.242973 4.379056 1.486679 0 1.431962 2.433502 -0.003937 0 2.556184 1.693915 -0.756176 0 3.507696 2.234805 -0.73451 0 2.713801 0.708644 -0.304388 0 2.266031 1.554217 -1.803008 0 1.251813 3.824216 -0.64488 0 0.463731 4.371893 -0.116871 0 2.165288 4.426641 -0.613446 0 0.954702 3.71047 -1.693 0 1.87456 2.628589 1.460203 0 1.098204 3.171731 2.010029 0 2.017992 1.651133 1.933302 0 2.80979 3.190582 1.548765