Wall clock time and date at job start Mon Jan 13 2020 14:32:06 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 N 1.46501 * 1 3 3 C 1.34783 * 119.99672 * 2 1 4 4 O 1.21283 * 119.99768 * 5.32353 * 3 2 1 5 5 C 1.50703 * 119.99884 * 185.32567 * 3 2 1 6 6 C 1.53005 * 109.46897 * 279.60177 * 5 3 2 7 Xx 1.56994 * 109.46804 * 176.54256 * 6 5 3 8 7 O 1.43476 * 127.55810 * 359.68035 * 7 6 5 9 8 C 1.43960 * 104.84708 * 219.55878 * 8 7 6 10 9 C 1.53001 * 110.52808 * 217.70348 * 9 8 7 11 10 C 1.52996 * 110.31692 * 95.38701 * 9 8 7 12 11 C 1.54235 * 104.73678 * 336.60209 * 9 8 7 13 12 C 1.53002 * 110.38792 * 241.01122 * 12 9 8 14 13 C 1.53001 * 110.48860 * 118.67559 * 12 9 8 15 14 O 1.43471 * 127.55552 * 180.02562 * 7 6 5 16 15 N 1.46496 * 109.46960 * 159.60245 * 5 3 2 17 16 C 1.34772 * 120.00208 * 274.99595 * 16 5 3 18 17 O 1.21517 * 119.99600 * 0.02562 * 17 16 5 19 18 O 1.34634 * 120.00357 * 180.02562 * 17 16 5 20 19 C 1.45200 * 117.00050 * 180.02562 * 19 17 16 21 20 C 1.53007 * 109.46857 * 60.00400 * 20 19 17 22 21 C 1.52995 * 109.47160 * 179.97438 * 20 19 17 23 22 C 1.52997 * 109.47384 * 300.00189 * 20 19 17 24 23 C 1.40016 * 120.00050 * 180.27862 * 2 1 3 25 24 N 1.32515 * 126.59957 * 183.35422 * 24 2 1 26 25 N 1.28932 * 107.58827 * 179.86733 * 25 24 2 27 26 N 1.28756 * 109.01653 * 0.40290 * 26 25 24 28 27 N 1.28940 * 109.00587 * 359.74526 * 27 26 25 29 28 H 1.09007 * 109.46911 * 274.79633 * 1 2 3 30 29 H 1.08997 * 109.47595 * 34.79853 * 1 2 3 31 30 H 1.08991 * 109.46900 * 154.80303 * 1 2 3 32 31 H 1.09000 * 109.46671 * 39.59808 * 5 3 2 33 32 H 1.08994 * 109.47012 * 296.54049 * 6 5 3 34 33 H 1.08998 * 109.47069 * 56.54480 * 6 5 3 35 34 H 1.08999 * 109.46814 * 175.40161 * 10 9 8 36 35 H 1.08998 * 109.46884 * 295.40198 * 10 9 8 37 36 H 1.09000 * 109.46733 * 55.40749 * 10 9 8 38 37 H 1.09000 * 109.47289 * 304.72612 * 11 9 8 39 38 H 1.09011 * 109.46977 * 64.71744 * 11 9 8 40 39 H 1.08994 * 109.47770 * 184.71900 * 11 9 8 41 40 H 1.08995 * 109.46838 * 176.73568 * 13 12 9 42 41 H 1.09003 * 109.47166 * 296.73309 * 13 12 9 43 42 H 1.09002 * 109.47031 * 56.73135 * 13 12 9 44 43 H 1.09007 * 109.46771 * 303.20344 * 14 12 9 45 44 H 1.09002 * 109.47309 * 63.20437 * 14 12 9 46 45 H 1.08995 * 109.47065 * 183.21236 * 14 12 9 47 46 H 0.97001 * 120.00271 * 95.00051 * 16 5 3 48 47 H 1.08996 * 109.47027 * 59.99828 * 21 20 19 49 48 H 1.09001 * 109.46647 * 179.97438 * 21 20 19 50 49 H 1.09001 * 109.46918 * 299.99607 * 21 20 19 51 50 H 1.09005 * 109.47040 * 60.00198 * 22 20 19 52 51 H 1.09005 * 109.47771 * 180.02562 * 22 20 19 53 52 H 1.09002 * 109.47847 * 300.00499 * 22 20 19 54 53 H 1.09001 * 109.47242 * 59.99872 * 23 20 19 55 54 H 1.09002 * 109.47129 * 179.97438 * 23 20 19 56 55 H 1.08996 * 109.46816 * 299.99976 * 23 20 19 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 6 2.1389 1.1673 0.0000 4 8 1.5363 2.2153 0.0975 5 6 3.6410 1.1702 -0.1211 6 6 4.2632 0.8648 1.2429 7 8 6.6026 0.9463 -0.0949 8 6 7.6390 -0.0485 -0.0008 9 6 8.9595 0.4992 -0.5459 10 6 7.2328 -1.3124 -0.7613 11 6 7.7620 -0.3454 1.5077 12 6 9.1677 -0.0028 2.0054 13 6 7.4399 -1.8137 1.7926 14 8 6.7845 0.5137 2.1309 15 7 4.0914 2.4866 -0.5796 16 6 4.1138 2.7701 -1.8970 17 8 3.7600 1.9337 -2.7045 18 8 4.5282 3.9797 -2.3184 19 6 4.5255 4.2152 -3.7512 20 6 3.1027 4.0569 -4.2913 21 6 5.0236 5.6335 -4.0359 22 6 5.4465 3.2036 -4.4361 23 6 2.1651 -1.2126 -0.0059 24 7 3.4799 -1.3661 0.0556 25 7 3.7261 -2.6313 0.0277 26 7 2.6134 -3.2735 -0.0575 27 7 1.6408 -2.4273 -0.0798 28 1 -0.3633 0.0859 1.0241 29 1 -0.3634 0.8438 -0.5864 30 1 -0.3633 -0.9298 -0.4375 31 1 3.9490 0.4102 -0.8393 32 1 4.0055 1.6573 1.9454 33 1 3.8804 -0.0867 1.6120 34 1 9.7490 -0.2364 -0.3920 35 1 8.8558 0.7034 -1.6115 36 1 9.2144 1.4206 -0.0223 37 1 6.2714 -1.6669 -0.3897 38 1 7.1502 -1.0859 -1.8245 39 1 7.9873 -2.0847 -0.6120 40 1 9.2209 -0.1630 3.0822 41 1 9.8957 -0.6425 1.5065 42 1 9.3879 1.0411 1.7820 43 1 6.4424 -2.0458 1.4193 44 1 8.1715 -2.4496 1.2941 45 1 7.4760 -1.9916 2.8673 46 1 4.3735 3.1543 0.0649 47 1 2.4466 4.7777 -3.8034 48 1 3.1006 4.2341 -5.3668 49 1 2.7474 3.0466 -4.0885 50 1 6.0371 5.7468 -3.6510 51 1 5.0212 5.8106 -5.1115 52 1 4.3671 6.3541 -3.5480 53 1 5.0912 2.1932 -4.2333 54 1 5.4441 3.3801 -5.5117 55 1 6.4600 3.3164 -4.0513 There are 76 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 76 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300019828760.mol2 56 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 14:32:06 Heat of formation + Delta-G solvation = 70.949093 kcal Electronic energy + Delta-G solvation = -42946.139480 eV Core-core repulsion = 37677.979412 eV Total energy + Delta-G solvation = -5268.160068 eV No. of doubly occupied orbitals = 76 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 384.235 amu Computer time = 8.64 seconds Orbital eigenvalues (eV) -41.81371 -40.74391 -39.86214 -37.80737 -37.23153 -35.50975 -34.96257 -33.93338 -32.47013 -31.57156 -30.37050 -30.19957 -29.24640 -28.56382 -28.20939 -27.41847 -27.32312 -26.93511 -25.09085 -23.84696 -22.82615 -21.66691 -21.61060 -21.12241 -19.97771 -19.14378 -18.10287 -17.33243 -17.18562 -16.73091 -16.02711 -15.88074 -15.68491 -15.25557 -15.05096 -14.81036 -14.59036 -14.47324 -14.29920 -14.10217 -13.98494 -13.47902 -13.19536 -12.86366 -12.81387 -12.52098 -12.49699 -12.43810 -12.24932 -12.14742 -12.13297 -11.94915 -11.89817 -11.85854 -11.72714 -11.56878 -11.51500 -11.43293 -11.24294 -10.94719 -10.87951 -10.80033 -10.53124 -10.44112 -10.27071 -10.24154 -10.09218 -9.87987 -9.56210 -9.14238 -8.90859 -8.85847 -8.51217 -8.21255 -7.63794 -7.52463 -4.04208 -0.86961 2.06359 2.24450 2.79608 3.17936 3.83620 4.00455 4.06912 4.20710 4.45080 4.66517 4.73780 4.78122 4.92489 5.13984 5.21091 5.37098 5.43569 5.46324 5.47552 5.53115 5.58770 5.59606 5.60806 5.64867 5.67325 5.71766 5.75458 5.84941 5.87354 5.90075 5.93203 5.95383 5.96391 6.04216 6.09496 6.15697 6.16363 6.21795 6.32495 6.35489 6.36336 6.41643 6.48767 6.57404 6.64928 6.74148 6.79321 7.06703 7.15619 7.35594 7.42082 7.53537 7.60797 7.86564 7.90441 8.12595 8.59048 10.75692 Molecular weight = 384.24amu Principal moments of inertia in cm(-1) A = 0.006321 B = 0.005027 C = 0.003286 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 4428.316220 B = 5568.933824 C = 8519.310773 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.095 3.905 2 N -0.492 5.492 3 C 0.526 3.474 4 O -0.511 6.511 5 C 0.117 3.883 6 C 0.291 3.709 7 O -0.498 6.498 8 C 0.148 3.852 9 C -0.142 4.142 10 C -0.156 4.156 11 C 0.159 3.841 12 C -0.143 4.143 13 C -0.155 4.155 14 O -0.556 6.556 15 N -0.680 5.680 16 C 0.667 3.333 17 O -0.564 6.564 18 O -0.361 6.361 19 C 0.137 3.863 20 C -0.183 4.183 21 C -0.139 4.139 22 C -0.183 4.183 23 C 0.258 3.742 24 N -0.404 5.404 25 N -0.153 5.153 26 N -0.165 5.165 27 N -0.376 5.376 28 H 0.063 0.937 29 H 0.076 0.924 30 H 0.091 0.909 31 H 0.182 0.818 32 H 0.118 0.882 33 H 0.149 0.851 34 H 0.056 0.944 35 H 0.059 0.941 36 H 0.061 0.939 37 H 0.090 0.910 38 H 0.054 0.946 39 H 0.051 0.949 40 H 0.059 0.941 41 H 0.055 0.945 42 H 0.061 0.939 43 H 0.079 0.921 44 H 0.053 0.947 45 H 0.056 0.944 46 H 0.410 0.590 47 H 0.059 0.941 48 H 0.068 0.932 49 H 0.088 0.912 50 H 0.066 0.934 51 H 0.078 0.922 52 H 0.065 0.935 53 H 0.089 0.911 54 H 0.067 0.933 55 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.689 10.222 -2.446 11.140 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.047 4.047 2 N -0.222 5.222 3 C 0.309 3.691 4 O -0.386 6.386 5 C 0.009 3.991 6 C 0.249 3.751 7 O -0.433 6.433 8 C 0.088 3.912 9 C -0.199 4.199 10 C -0.213 4.213 11 C 0.099 3.901 12 C -0.200 4.200 13 C -0.213 4.213 14 O -0.493 6.493 15 N -0.338 5.338 16 C 0.421 3.579 17 O -0.452 6.452 18 O -0.276 6.276 19 C 0.100 3.900 20 C -0.240 4.240 21 C -0.196 4.196 22 C -0.240 4.240 23 C -0.109 4.109 24 N -0.273 5.273 25 N -0.145 5.145 26 N -0.157 5.157 27 N -0.243 5.243 28 H 0.082 0.918 29 H 0.095 0.905 30 H 0.110 0.890 31 H 0.199 0.801 32 H 0.136 0.864 33 H 0.167 0.833 34 H 0.075 0.925 35 H 0.077 0.923 36 H 0.080 0.920 37 H 0.109 0.891 38 H 0.073 0.927 39 H 0.070 0.930 40 H 0.078 0.922 41 H 0.074 0.926 42 H 0.080 0.920 43 H 0.098 0.902 44 H 0.072 0.928 45 H 0.075 0.925 46 H 0.246 0.754 47 H 0.078 0.922 48 H 0.087 0.913 49 H 0.107 0.893 50 H 0.085 0.915 51 H 0.097 0.903 52 H 0.084 0.916 53 H 0.108 0.892 54 H 0.085 0.915 55 H 0.079 0.921 Dipole moment (debyes) X Y Z Total from point charges 3.190 9.923 -2.772 10.785 hybrid contribution 0.266 0.724 0.011 0.771 sum 3.456 10.647 -2.760 11.529 Atomic orbital electron populations 1.21773 0.76199 1.04200 1.02554 1.44195 1.07323 1.01982 1.68740 1.20140 0.87784 0.83380 0.77763 1.90737 1.68156 1.30162 1.49533 1.21801 0.88637 0.87350 1.01312 1.32400 0.44229 1.05196 0.93299 1.94942 1.50427 1.54830 1.43131 1.23142 0.91585 0.92300 0.84205 1.22402 0.96090 1.01095 1.00326 1.22553 1.03529 0.96211 0.99021 1.22979 0.91441 0.91575 0.84151 1.22405 0.95331 1.01930 1.00345 1.22523 1.03450 0.94603 1.00690 1.94977 1.51733 1.62316 1.40273 1.44027 1.69074 1.15613 1.05114 1.17740 0.76068 0.80874 0.83267 1.90921 1.52949 1.48421 1.52930 1.86275 1.80166 1.33206 1.27937 1.22025 0.96475 0.96064 0.75409 1.22515 0.95345 1.04983 1.01189 1.21843 1.02190 0.93525 1.02054 1.22503 0.99407 1.01770 1.00315 1.22874 0.89076 0.86784 1.12190 1.74731 1.10934 1.14179 1.27501 1.78048 1.21383 0.95743 1.19313 1.78124 0.93057 1.24593 1.19960 1.74876 1.28273 0.96722 1.24470 0.91839 0.90539 0.88986 0.80135 0.86449 0.83328 0.92478 0.92251 0.91987 0.89132 0.92711 0.93045 0.92180 0.92602 0.91963 0.90177 0.92832 0.92548 0.75417 0.92241 0.91339 0.89345 0.91460 0.90319 0.91572 0.89195 0.91455 0.92087 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 68. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C 0.09 1.52 10.27 59.85 0.61 2.14 16 2 N -0.49 -9.60 3.10 -124.40 -0.39 -9.99 16 3 C 0.53 9.88 6.85 -10.98 -0.08 9.80 16 4 O -0.51 -9.76 16.28 5.56 0.09 -9.67 16 5 C 0.12 2.15 1.42 -69.08 -0.10 2.05 16 6 C 0.29 4.93 9.17 37.16 0.34 5.27 16 7 O -0.50 -10.83 13.34 -59.50 -0.79 -11.63 16 8 C 0.15 2.84 1.56 -89.97 -0.14 2.70 16 9 C -0.14 -2.27 7.78 37.16 0.29 -1.98 16 10 C -0.16 -2.94 7.77 37.16 0.29 -2.65 16 11 C 0.16 2.99 1.57 -89.97 -0.14 2.85 16 12 C -0.14 -2.23 7.78 37.16 0.29 -1.94 16 13 C -0.16 -2.75 7.79 37.16 0.29 -2.46 16 14 O -0.56 -12.27 14.24 -59.50 -0.85 -13.12 16 15 N -0.68 -11.76 4.33 -59.86 -0.26 -12.02 16 16 C 0.67 12.41 8.01 54.05 0.43 12.84 16 17 O -0.56 -11.79 11.54 -19.29 -0.22 -12.01 16 18 O -0.36 -5.92 9.94 -40.31 -0.40 -6.32 16 19 C 0.14 1.87 1.13 -90.62 -0.10 1.77 16 20 C -0.18 -2.45 8.37 37.16 0.31 -2.14 16 21 C -0.14 -1.41 8.85 37.16 0.33 -1.08 16 22 C -0.18 -2.54 8.37 37.16 0.31 -2.23 16 23 C 0.26 5.91 7.99 -320.42 -2.56 3.35 16 24 N -0.40 -9.43 6.62 30.09 0.20 -9.23 16 25 N -0.15 -3.90 13.46 60.35 0.81 -3.09 16 26 N -0.16 -4.34 13.46 60.35 0.81 -3.53 16 27 N -0.38 -9.38 11.76 30.09 0.35 -9.03 16 28 H 0.06 0.90 8.14 -51.92 -0.42 0.47 16 29 H 0.08 1.14 7.65 -51.93 -0.40 0.74 16 30 H 0.09 1.50 7.55 -51.93 -0.39 1.11 16 31 H 0.18 4.02 5.63 -51.93 -0.29 3.73 16 32 H 0.12 1.48 8.14 -51.93 -0.42 1.05 16 33 H 0.15 2.69 5.87 -51.93 -0.30 2.38 16 34 H 0.06 0.76 6.90 -51.93 -0.36 0.41 16 35 H 0.06 0.94 8.14 -51.93 -0.42 0.51 16 36 H 0.06 0.99 6.72 -51.93 -0.35 0.64 16 37 H 0.09 1.95 6.73 -51.93 -0.35 1.60 16 38 H 0.05 1.04 8.14 -51.92 -0.42 0.62 16 39 H 0.05 0.83 6.91 -51.93 -0.36 0.47 16 40 H 0.06 0.90 8.14 -51.93 -0.42 0.48 16 41 H 0.06 0.73 7.00 -51.93 -0.36 0.36 16 42 H 0.06 0.98 6.60 -51.93 -0.34 0.64 16 43 H 0.08 1.62 6.62 -51.92 -0.34 1.27 16 44 H 0.05 0.82 7.01 -51.93 -0.36 0.45 16 45 H 0.06 0.95 8.14 -51.93 -0.42 0.53 16 46 H 0.41 6.15 8.71 -40.82 -0.36 5.79 16 47 H 0.06 0.76 8.14 -51.93 -0.42 0.33 16 48 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 49 H 0.09 1.46 5.88 -51.93 -0.31 1.15 16 50 H 0.07 0.67 8.14 -51.93 -0.42 0.24 16 51 H 0.08 0.62 8.14 -51.93 -0.42 0.20 16 52 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 53 H 0.09 1.54 5.88 -51.93 -0.31 1.24 16 54 H 0.07 0.75 8.14 -51.93 -0.42 0.33 16 55 H 0.06 0.84 8.14 -51.93 -0.42 0.41 16 LS Contribution 430.29 15.07 6.48 6.48 Total: -1.00 -32.68 430.29 -4.46 -37.13 By element: Atomic # 1 Polarization: 38.37 SS G_CDS: -10.68 Total: 27.69 kcal Atomic # 6 Polarization: 27.94 SS G_CDS: 0.38 Total: 28.32 kcal Atomic # 7 Polarization: -48.42 SS G_CDS: 1.53 Total: -46.89 kcal Atomic # 8 Polarization: -50.57 SS G_CDS: -2.17 Total: -52.74 kcal Total LS contribution 6.48 Total: 6.48 kcal Total: -32.68 -4.46 -37.13 kcal The number of atoms in the molecule is 55 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300019828760.mol2 56 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 108.084 kcal (2) G-P(sol) polarization free energy of solvation -32.678 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 75.406 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.457 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.135 kcal (6) G-S(sol) free energy of system = (1) + (5) 70.949 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.64 seconds