Gaussian 16 GINC-EXP-1-22 TVU3 Title Card Required ES64L-G16RevC.01 7-Mar-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 2 2 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(tight,recalc=25,gdiis) freq wb97xd scrf=(solvent=dimethylsulfoxide) nosymm def2svp 18.9984032 0 1 AuxInfo=1/0/N:1;2/rA:2nF0H0/rB:;/rC:5.0663,6.1473,.4528;5.3527,6.9765,.5219; g16 Output=HF_DMSO.log nprocshared=16 mem=30GB # opt=(tight,recalc=25,gdiis) freq wb97xd scrf=(solvent=dimethylsulfox 1/7=10,10=4,18=20,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=21,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=21/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/7=10,10=4,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=21,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/7=10,18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required Berny optimization. R1 1 2 0.88 calculate|D2E/DX2|analytically 2 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.61863 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000008 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.079265e-15 Optimization completed. -- Stationary point found. 1 0 0 18.9984032 AuxInfo=1/0/N:1;2/rA:2nF0H0/rB:;/rC:5.0663,6.1473,.4528;5.3527,6.9765,.5219; 0.0000000 681.8920122 681.8920122 0.16888 0.71250 1.22047 1.22120 1.22120 1.43972 1.55888 1.55889 2.48959 3.18194 3.18194 3.54778 3.54778 4.39129 Mulliken charges: 1 1 2 F H -0.229777 0.229777 0.00000 0.6295 1.8223 0.1518 1.9339 1.2643 18.9865 -5.1931 13.7672 1.1095 1.9188 -3.7550 13.9673 -10.2123 13.7672 1.1095 1.9188 -29.4724 144.1920 -7.2140 128.5619 61.1915 5.0223 -26.2185 -31.6601 16.4041 12.1568 -467.4953 931.3925 -9.4781 105.4477 10.5291 959.8979 120.6118 -36.5911 -44.4710 619.9183 -134.3969 -194.7423 59.5997 100.4027 -159.7254 0 0 18.9984032 AuxInfo=1/0/N:1;2/rA:2nF0H0/rB:;/rC:5.0603,6.13,.4514;5.3587,6.9937,.5234; 0.0000000 628.5106192 628.5106192 0 0 18.9984032 AuxInfo=1/0/N:1;2/rA:2nF0H0/rB:;/rC:5.0595,6.1277,.4512;5.3595,6.9961,.5236; 0.0000000 621.5932285 621.5932285 0 0 18.9984032 AuxInfo=1/0/N:1;2/rA:2nF0H0/rB:;/rC:5.0593,6.1272,.4512;5.3596,6.9965,.5236; 0.0000000 620.4387388 620.4387388 0 0 18.9984032 AuxInfo=1/0/N:1;2/rA:2nF0H0/rB:;/rC:5.0593,6.1272,.4512;5.3596,6.9966,.5236; 0.0000000 620.4129156 620.4129156 0 0 18.9984032 AuxInfo=1/0/N:1;2/rA:2nF0H0/rB:;/rC:5.0593,6.1272,.4512;5.3596,6.9966,.5236; 0.0000000 620.4129156 620.4129156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=13794619. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 3 vectors produced by pass 0 Test12= 7.78D-16 1.11D-08 XBig12= 2.66D-02 8.13D-02. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.78D-16 1.11D-08 XBig12= 6.97D-04 1.48D-02. 3 vectors produced by pass 2 Test12= 7.78D-16 1.11D-08 XBig12= 5.37D-05 5.17D-03. 3 vectors produced by pass 3 Test12= 7.78D-16 1.11D-08 XBig12= 2.11D-06 6.43D-04. 3 vectors produced by pass 4 Test12= 7.78D-16 1.11D-08 XBig12= 1.53D-08 7.73D-05. 3 vectors produced by pass 5 Test12= 7.78D-16 1.11D-08 XBig12= 1.84D-11 1.86D-06. 3 vectors produced by pass 6 Test12= 7.78D-16 1.11D-08 XBig12= 1.39D-14 4.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 21 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 1.809 0.672 3.522 0.056 0.162 1.590 1 2 9 1 -0.018964040 -0.054869672 -0.004570246 0.018964040 0.054869672 0.004570246 0.054869672 0.033621436 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -100.335054603 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT150.300S Sat Mar 7 16:15:03 2026 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 0.00000 0.15742 0.67268 1.21700 1.21700 1.22424 1.44409 1.55473 1.55473 2.37752 3.18633 3.18633 3.50098 3.50098 4.33394 Mulliken charges: 1 1 2 F H -0.263179 0.263179 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 0.00000 0.000 0.000 0.000 0.000 0.000 0.000 1.846 0.794 3.869 0.066 0.191 1.588 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6576 1.9037 0.1586 2.0203 1.5244 20.0510 -5.2233 14.3876 1.1596 2.0058 -3.9263 14.6003 -10.6740 14.3876 1.1596 2.0058 -27.6045 154.9343 -7.2406 135.5121 65.3212 5.3514 -26.3374 -31.7465 17.2621 12.7131 -455.1070 1029.8766 -9.5245 131.5275 12.5932 1026.0745 128.3137 -36.6877 -44.5244 663.1495 -134.8382 -194.6653 63.0180 105.6116 -159.9478 0 -100.3350546 4.228E-9 1.074E-5 -2.9191028,10.8549793,-7.9358764,10.6967965,0.8621398,1.4912986 C*V [C*(H1F1)] 0.2587366 0.7489803 0.0623949 0.|0.|0.|0.|0.|0. -0.000017568 0.000006064 -0.000000850 0.000017568 -0.000006064 0.000000850 18.9984032 AuxInfo=1/0/N:1;2/rA:2nF0H0/rB:;/rC:5.0593,6.1272,.4512;5.3596,6.9966,.5236; Gaussian 16 GINC-EXP-1-22 TVU3 TitleCard Required ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 18.9984032 AuxInfo=1/0/N:1;2/rA:2nF0H0/rB:;/rC:5.0593,6.1272,.4512;5.3596,6.9966,.5236; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 1 2 0.9226 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. 0.61657 R1 1.74341 0.00000 0.00000 0.00000 0.00000 1.74341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.358742e-15 Optimization completed. -- Stationary point found. 1 def2SVP (5D, 7F) 2 2 2 1.00e+00 60 F 0.0000000 620.4129156 620.4129156 1 -100.335054603 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=13794619. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 7.78D-16 1.11D-08 XBig12= 7.20D-01 5.68D-01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 7.78D-16 1.11D-08 XBig12= 4.14D-02 8.02D-02. 6 vectors produced by pass 2 Test12= 7.78D-16 1.11D-08 XBig12= 1.06D-03 1.25D-02. 6 vectors produced by pass 3 Test12= 7.78D-16 1.11D-08 XBig12= 5.07D-07 2.95D-04. 6 vectors produced by pass 4 Test12= 7.78D-16 1.11D-08 XBig12= 1.18D-09 1.33D-05. 5 vectors produced by pass 5 Test12= 7.78D-16 1.11D-08 XBig12= 2.35D-12 5.79D-07. 2 vectors produced by pass 6 Test12= 7.78D-16 1.11D-08 XBig12= 9.38D-16 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 37 with 6 vectors. Isotropic polarizability for W= 0.000000 2.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT50.700S Sat Mar 7 16:15:08 2026 0.15742 0.67268 1.21700 1.21700 1.22424 1.44409 1.55473 1.55473 2.37752 3.18633 3.18633 3.50098 3.50098 4.33394 Mulliken charges: 1 1 2 F H -0.263179 0.263179 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 0.00000 2.016 0.804 4.067 0.067 0.194 1.754 1.846 0.794 3.869 0.066 0.191 1.588 -0.0032 -0.0029 -0.0028 16.3868 53.1734 4125.9899 1 A 4125.9899 1.0583 10.6150 184.2455 -0.02 -0.05 -0.00 0.33 0.94 0.08 9 1 298.150 1.00000 1 2 9 1 18.99840 1.00783 20.00623 -0.00000 2.90894 2.90894 0.32551 -0.02563 0.94519 0.94227 -0.07421 -0.32651 0.07851 0.99691 0.0 1 29.77513 24678.9 5936.38 0.009400 0.011760 0.012704 -0.007008 -100.325655 -100.323294 -100.322350 -100.342062 7.380 4.968 41.487 0.000 0.000 0.000 0.889 2.981 34.922 0.592 1.987 6.566 5.898 0.000 0.000 0.167196e+04 3.223226 7.421753 0.352195e+08 7.546783 17.377110 0.474727e-04 -4.323556 -9.955357 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.351724e+07 6.546202 15.073186 0.100134e+02 1.000581 2.303923 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6576 1.9037 0.1586 2.0203 1.5244 20.0510 -5.2233 14.3876 1.1596 2.0058 -3.9263 14.6003 -10.6740 14.3876 1.1596 2.0058 -27.6045 154.9343 -7.2406 135.5121 65.3212 5.3514 -26.3374 -31.7465 17.2621 12.7131 -455.1070 1029.8766 -9.5245 131.5275 12.5932 1026.0745 128.3137 -36.6877 -44.5244 663.1495 -134.8382 -194.6653 63.0180 105.6116 -159.9478 0 -100.3350546 4.249E-10 1.074E-5 0.0093997 0.0117602 -100.3232944 -100.3223503 -100.3420621 -2.9191028,10.8549792,-7.9358764,10.6967965,0.8621398,1.4912986 C*V [C*(H1F1)] 0.2587366 0.7489803 0.0623949 -0.4527836 0.0093328 0.0007198 0.0094529 -0.428695 0.0021553 0.0006985 0.0021653 -0.4557105 0.4527836 -0.0093328 -0.0007198 -0.0094529 0.428695 -0.0021553 -0.0006985 -0.0021653 0.4557105 2.0159097|0.8039657|4.066741|0.0671048|0.1943463|1.7541043 -0.000017569 0.000006062 -0.000000850 0.000017569 -0.000006062 0.000000850 18.9984032 AuxInfo=1/0/N:1;2/rA:2nF0H0/rB:;/rC:5.0593,6.1272,.4512;5.3596,6.9966,.5236;