Wall clock time and date at job start Thu Jan 16 2020 23:36:57 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= 0 * 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 O 2 2 C 1.21917 * 1 3 3 O 1.21924 * 119.99948 * 2 1 4 4 C 1.50695 * 120.00073 * 179.97438 * 2 1 3 5 5 C 1.52996 * 109.47413 * 359.97438 * 4 2 1 6 6 C 1.52992 * 109.47557 * 180.02562 * 5 4 2 7 7 C 1.52996 * 109.47561 * 180.02562 * 6 5 4 8 8 C 1.52992 * 109.47561 * 180.02562 * 7 6 5 9 9 C 1.53006 * 109.47559 * 179.97438 * 8 7 6 10 10 C 1.53001 * 109.47432 * 180.02562 * 9 8 7 11 11 C 1.52996 * 109.47056 * 180.02562 * 10 9 8 12 12 C 1.53001 * 109.47056 * 180.02562 * 11 10 9 13 13 C 1.53006 * 109.47061 * 180.02562 * 12 11 10 14 14 C 1.52998 * 109.46709 * 179.97438 * 13 12 11 15 15 N 1.46905 * 109.46648 * 179.97438 * 14 13 12 16 16 H 1.00904 * 109.47047 * 60.00231 * 15 14 13 17 17 H 1.00897 * 109.47196 * 300.00019 * 15 14 13 18 18 C 1.46902 * 109.47071 * 179.97438 * 15 14 13 19 19 C 1.50696 * 109.47055 * 179.97438 * 18 15 14 20 20 C 1.38372 * 119.87624 * 90.00103 * 19 18 15 21 21 C 1.37974 * 120.12217 * 179.97438 * 20 19 18 22 22 C 1.39386 * 119.87591 * 0.02562 * 21 20 19 23 Xx 1.57007 * 120.11998 * 179.97438 * 22 21 20 24 23 O 1.41999 * 120.00120 * 0.02562 * 23 22 21 25 24 O 1.42000 * 119.99657 * 179.97438 * 23 22 21 26 25 C 1.39393 * 119.76082 * 0.25305 * 22 21 20 27 26 C 1.37971 * 119.86936 * 359.51307 * 26 22 21 28 27 H 1.09004 * 109.47383 * 239.99832 * 4 2 1 29 28 H 1.09004 * 109.47382 * 120.00468 * 4 2 1 30 29 H 1.09004 * 109.46722 * 59.99747 * 5 4 2 31 30 H 1.09000 * 109.46995 * 300.00728 * 5 4 2 32 31 H 1.09004 * 109.47333 * 60.00095 * 6 5 4 33 32 H 1.09000 * 109.47541 * 300.00368 * 6 5 4 34 33 H 1.08996 * 109.47188 * 59.99237 * 7 6 5 35 34 H 1.09012 * 109.47004 * 300.00224 * 7 6 5 36 35 H 1.09004 * 109.47333 * 59.99698 * 8 7 6 37 36 H 1.09000 * 109.47541 * 299.99970 * 8 7 6 38 37 H 1.09004 * 109.46716 * 59.99722 * 9 8 7 39 38 H 1.09000 * 109.46999 * 300.00705 * 9 8 7 40 39 H 1.09000 * 109.46964 * 60.00298 * 10 9 8 41 40 H 1.08995 * 109.47163 * 300.00166 * 10 9 8 42 41 H 1.09004 * 109.46912 * 59.99829 * 11 10 9 43 42 H 1.09000 * 109.47179 * 300.00581 * 11 10 9 44 43 H 1.08991 * 109.47123 * 60.00015 * 12 11 10 45 44 H 1.09004 * 109.47019 * 299.99874 * 12 11 10 46 45 H 1.09004 * 109.47229 * 59.99632 * 13 12 11 47 46 H 1.08995 * 109.46941 * 299.99902 * 13 12 11 48 47 H 1.09000 * 109.47136 * 60.00007 * 14 13 12 49 48 H 1.08995 * 109.47343 * 299.99660 * 14 13 12 50 49 H 1.09000 * 109.46885 * 60.00194 * 18 15 14 51 50 H 1.08999 * 109.46920 * 300.00556 * 18 15 14 52 51 H 1.07999 * 119.94101 * 0.02562 * 20 19 18 53 52 H 1.08002 * 120.06104 * 179.97438 * 21 20 19 54 53 H 0.96692 * 114.00189 * 180.02562 * 24 23 22 55 54 H 0.96708 * 113.99780 * 179.97438 * 25 23 22 56 55 H 1.07997 * 120.06280 * 179.74775 * 26 22 21 57 56 H 1.08011 * 119.93633 * 180.23315 * 27 26 22 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 0.0006 5 6 0.9785 -2.4680 0.0017 6 6 1.7435 -3.7930 0.0030 7 6 0.7493 -4.9559 0.0035 8 6 1.5143 -6.2809 0.0054 9 6 0.5201 -7.4439 0.0066 10 6 1.2851 -8.7689 0.0091 11 6 0.2909 -9.9318 0.0096 12 6 1.0559 -11.2568 0.0128 13 6 0.0616 -12.4198 0.0126 14 6 0.8267 -13.7447 0.0152 15 7 -0.1280 -14.8613 0.0157 16 1 -0.7072 -14.8090 -0.8089 17 1 -0.7089 -14.8068 0.8388 18 6 0.6065 -16.1335 0.0175 19 6 -0.3727 -17.2789 0.0186 20 6 -0.8203 -17.8043 -1.1807 21 6 -1.7165 -18.8534 -1.1855 22 6 -2.1714 -19.3835 0.0206 23 8 -3.6523 -21.1184 -1.2075 24 8 -3.6530 -21.1153 1.2521 25 6 -1.7217 -18.8466 1.2258 26 6 -0.8218 -17.8008 1.2188 27 1 2.5994 -1.3624 0.8906 28 1 2.5994 -1.3632 -0.8893 29 1 0.3515 -2.4108 -0.8881 30 1 0.3521 -2.4096 0.8919 31 1 2.3702 -3.8499 0.8930 32 1 2.3702 -3.8516 -0.8869 33 1 0.1229 -4.8988 -0.8866 34 1 0.1223 -4.8975 0.8933 35 1 2.1404 -6.3377 0.8959 36 1 2.1415 -6.3396 -0.8841 37 1 -0.1064 -7.3872 -0.8837 38 1 -0.1069 -7.3850 0.8962 39 1 1.9111 -8.8253 0.8996 40 1 1.9123 -8.8280 -0.8804 41 1 -0.3349 -9.8752 -0.8811 42 1 -0.3368 -9.8728 0.8988 43 1 1.6813 -11.3131 0.9036 44 1 1.6837 -11.3160 -0.8763 45 1 -0.5636 -12.3633 -0.8785 46 1 -0.5666 -12.3608 0.9014 47 1 1.4521 -13.8015 0.9061 48 1 1.4545 -13.8035 -0.8738 49 1 1.2326 -16.1903 0.9080 50 1 1.2339 -16.1921 -0.8720 51 1 -0.4668 -17.3931 -2.1147 52 1 -2.0655 -19.2624 -2.1222 53 1 -4.2776 -21.8489 -1.1057 54 1 -4.2783 -21.8462 1.1517 55 1 -2.0742 -19.2509 2.1632 56 1 -0.4698 -17.3864 2.1521 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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=0 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 REAL300018122311.mol2 57 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:36:57 Heat of formation + Delta-G solvation = 58.524660 kcal Electronic energy + Delta-G solvation = -28241.048062 eV Core-core repulsion = 23888.268998 eV Total energy + Delta-G solvation = -4352.779064 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 338.252 amu Computer time = 1.42 seconds Orbital eigenvalues (eV) -43.72837 -41.61206 -38.51664 -37.62118 -36.77337 -35.24722 -34.12175 -34.10784 -33.75438 -33.21977 -32.57483 -32.07174 -29.88389 -28.64821 -27.24502 -25.70687 -25.30376 -24.17364 -23.38248 -22.49126 -22.27107 -21.66511 -20.90090 -20.16188 -19.40064 -18.28522 -18.23633 -17.92883 -17.83646 -17.64456 -16.86270 -16.46240 -16.35591 -15.97176 -15.95306 -15.70888 -15.67451 -15.49401 -15.29123 -15.11793 -15.10705 -14.55203 -14.37517 -14.07204 -14.01872 -13.99734 -13.70381 -13.44402 -13.06950 -13.03596 -12.53885 -12.47459 -12.17829 -12.12084 -12.02676 -11.95246 -11.91251 -11.89142 -11.67954 -11.47774 -10.95881 -10.93266 -10.66007 -10.55905 -10.23190 -7.94600 -7.83985 -7.34808 -6.97134 -3.89140 -2.16139 -1.66936 -0.96709 0.57245 0.71044 0.92981 1.04660 1.46784 1.60957 1.83481 1.93869 2.00492 2.04331 2.13223 2.26070 2.32721 2.40730 2.77187 2.78779 2.90822 3.03642 3.08853 3.18632 3.31219 3.41988 3.43452 3.68328 3.70780 3.73941 3.88072 3.97520 4.14020 4.25300 4.38977 4.48480 4.59049 4.73773 4.80611 4.91209 5.04586 5.13418 5.14147 5.28643 5.36130 5.46298 5.69021 5.71895 5.77246 5.85697 5.96357 6.14361 6.14882 6.26779 6.67723 6.78025 6.81007 10.25242 10.62850 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.486 3.514 3 O -0.707 6.707 4 C -0.184 4.184 5 C -0.094 4.094 6 C -0.121 4.121 7 C -0.120 4.120 8 C -0.120 4.120 9 C -0.121 4.121 10 C -0.121 4.121 11 C -0.122 4.122 12 C -0.118 4.118 13 C -0.151 4.151 14 C -0.010 4.010 15 N -0.512 5.512 16 H 0.430 0.570 17 H 0.430 0.570 18 C 0.048 3.952 19 C -0.164 4.164 20 C -0.052 4.052 21 C -0.106 4.106 22 C 0.321 3.679 23 O -0.632 6.632 24 O -0.632 6.632 25 C -0.106 4.106 26 C -0.052 4.052 27 H 0.054 0.946 28 H 0.054 0.946 29 H 0.057 0.943 30 H 0.057 0.943 31 H 0.054 0.946 32 H 0.054 0.946 33 H 0.060 0.940 34 H 0.060 0.940 35 H 0.059 0.941 36 H 0.059 0.941 37 H 0.061 0.939 38 H 0.061 0.939 39 H 0.063 0.937 40 H 0.063 0.937 41 H 0.066 0.934 42 H 0.066 0.934 43 H 0.074 0.926 44 H 0.074 0.926 45 H 0.088 0.912 46 H 0.088 0.912 47 H 0.134 0.866 48 H 0.134 0.866 49 H 0.148 0.852 50 H 0.148 0.852 51 H 0.169 0.831 52 H 0.180 0.820 53 H 0.348 0.652 54 H 0.348 0.652 55 H 0.180 0.820 56 H 0.169 0.831 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.317 -69.816 0.070 69.816 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 O -0.617 6.617 2 C 0.323 3.677 3 O -0.624 6.624 4 C -0.224 4.224 5 C -0.131 4.131 6 C -0.158 4.158 7 C -0.157 4.157 8 C -0.157 4.157 9 C -0.159 4.159 10 C -0.159 4.159 11 C -0.159 4.159 12 C -0.156 4.156 13 C -0.189 4.189 14 C -0.132 4.132 15 N -0.001 5.001 16 H 0.262 0.738 17 H 0.262 0.738 18 C -0.073 4.073 19 C -0.165 4.165 20 C -0.071 4.071 21 C -0.124 4.124 22 C 0.307 3.693 23 O -0.461 6.461 24 O -0.461 6.461 25 C -0.124 4.124 26 C -0.071 4.071 27 H 0.073 0.927 28 H 0.073 0.927 29 H 0.076 0.924 30 H 0.076 0.924 31 H 0.073 0.927 32 H 0.073 0.927 33 H 0.079 0.921 34 H 0.079 0.921 35 H 0.078 0.922 36 H 0.078 0.922 37 H 0.080 0.920 38 H 0.080 0.920 39 H 0.081 0.919 40 H 0.081 0.919 41 H 0.085 0.915 42 H 0.084 0.916 43 H 0.093 0.907 44 H 0.093 0.907 45 H 0.106 0.894 46 H 0.106 0.894 47 H 0.152 0.848 48 H 0.152 0.848 49 H 0.166 0.834 50 H 0.166 0.834 51 H 0.187 0.813 52 H 0.197 0.803 53 H 0.185 0.815 54 H 0.185 0.815 55 H 0.197 0.803 56 H 0.187 0.813 Dipole moment (debyes) X Y Z Total from point charges 0.754 -68.401 0.070 68.405 hybrid contribution -1.575 -2.132 0.002 2.651 sum -0.821 -70.533 0.071 70.538 Atomic orbital electron populations 1.90586 1.18110 1.90724 1.62281 1.18351 0.86451 0.86590 0.76340 1.90618 1.74182 1.34917 1.62694 1.22579 0.99459 1.00010 1.00346 1.21214 0.97795 0.91874 1.02243 1.21702 0.97948 0.95060 1.01124 1.21614 0.98478 0.93603 1.02030 1.21622 0.97975 0.94296 1.01843 1.21623 0.98448 0.93664 1.02166 1.21610 0.97904 0.94078 1.02280 1.21615 0.98544 0.93104 1.02678 1.21551 0.97354 0.93108 1.03597 1.22185 0.99817 0.91689 1.05173 1.24106 0.93378 0.85454 1.10254 1.44450 1.18956 1.15298 1.21414 0.73828 0.73824 1.22511 0.94590 0.78504 1.11735 1.19857 1.01634 1.00642 0.94330 1.21183 0.93798 0.93172 0.98905 1.21709 0.95901 0.94675 1.00092 1.29137 0.77428 0.70019 0.92702 1.93416 1.68058 1.56364 1.28262 1.93418 1.68056 1.56366 1.28255 1.21710 0.95906 0.94646 1.00114 1.21181 0.93717 0.93274 0.98889 0.92729 0.92722 0.92392 0.92399 0.92721 0.92727 0.92135 0.92144 0.92196 0.92191 0.91981 0.91986 0.91852 0.91859 0.91545 0.91553 0.90739 0.90748 0.89361 0.89356 0.84764 0.84754 0.83447 0.83439 0.81340 0.80303 0.81503 0.81501 0.80304 0.81341 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 O -0.70 -21.96 16.88 -20.22 -0.34 -22.31 16 2 C 0.49 14.16 8.05 36.00 0.29 14.45 16 3 O -0.71 -23.18 18.00 -20.23 -0.36 -23.55 16 4 C -0.18 -3.76 5.78 -27.89 -0.16 -3.93 16 5 C -0.09 -1.47 4.50 -26.74 -0.12 -1.59 16 6 C -0.12 -1.12 5.21 -26.74 -0.14 -1.26 16 7 C -0.12 -0.64 5.21 -26.74 -0.14 -0.78 16 8 C -0.12 -0.15 5.21 -26.73 -0.14 -0.29 16 9 C -0.12 0.27 5.21 -26.73 -0.14 0.13 16 10 C -0.12 0.75 5.21 -26.73 -0.14 0.61 16 11 C -0.12 1.28 5.21 -26.73 -0.14 1.14 16 12 C -0.12 1.86 5.21 -26.73 -0.14 1.72 16 13 C -0.15 3.29 5.44 -26.73 -0.15 3.15 16 14 C -0.01 0.28 5.37 -3.82 -0.02 0.26 16 15 N -0.51 15.63 1.74 -115.06 -0.20 15.43 16 16 H 0.43 -13.67 8.66 -39.29 -0.34 -14.01 16 17 H 0.43 -13.67 8.66 -39.29 -0.34 -14.01 16 18 C 0.05 -1.38 5.49 -4.98 -0.03 -1.41 16 19 C -0.16 3.86 5.36 -104.53 -0.56 3.29 16 20 C -0.05 1.08 9.68 -39.63 -0.38 0.70 16 21 C -0.11 1.56 9.75 -39.25 -0.38 1.18 16 22 C 0.32 -3.52 9.80 -38.72 -0.38 -3.90 16 23 O -0.63 0.71 17.25 -57.73 -1.00 -0.29 16 24 O -0.63 0.71 17.25 -57.73 -1.00 -0.29 16 25 C -0.11 1.56 9.75 -39.25 -0.38 1.18 16 26 C -0.05 1.08 9.68 -39.63 -0.38 0.70 16 27 H 0.05 1.03 8.14 -51.93 -0.42 0.60 16 28 H 0.05 1.03 8.14 -51.93 -0.42 0.61 16 29 H 0.06 0.97 8.10 -51.93 -0.42 0.55 16 30 H 0.06 0.97 8.10 -51.93 -0.42 0.55 16 31 H 0.05 0.47 8.14 -51.93 -0.42 0.05 16 32 H 0.05 0.47 8.14 -51.93 -0.42 0.05 16 33 H 0.06 0.34 8.14 -51.93 -0.42 -0.09 16 34 H 0.06 0.34 8.14 -51.92 -0.42 -0.09 16 35 H 0.06 0.07 8.14 -51.93 -0.42 -0.35 16 36 H 0.06 0.07 8.14 -51.93 -0.42 -0.35 16 37 H 0.06 -0.12 8.14 -51.93 -0.42 -0.54 16 38 H 0.06 -0.12 8.14 -51.93 -0.42 -0.54 16 39 H 0.06 -0.37 8.14 -51.93 -0.42 -0.79 16 40 H 0.06 -0.37 8.14 -51.93 -0.42 -0.79 16 41 H 0.07 -0.66 8.14 -51.93 -0.42 -1.08 16 42 H 0.07 -0.66 8.14 -51.93 -0.42 -1.08 16 43 H 0.07 -1.14 8.14 -51.93 -0.42 -1.56 16 44 H 0.07 -1.14 8.14 -51.93 -0.42 -1.56 16 45 H 0.09 -1.92 8.14 -51.93 -0.42 -2.35 16 46 H 0.09 -1.92 8.14 -51.93 -0.42 -2.35 16 47 H 0.13 -3.68 8.14 -51.93 -0.42 -4.10 16 48 H 0.13 -3.68 8.14 -51.93 -0.42 -4.11 16 49 H 0.15 -4.34 8.08 -51.93 -0.42 -4.76 16 50 H 0.15 -4.34 8.08 -51.93 -0.42 -4.76 16 51 H 0.17 -4.02 8.06 -52.49 -0.42 -4.44 16 52 H 0.18 -2.35 7.77 -52.49 -0.41 -2.76 16 53 H 0.35 -1.06 8.90 45.56 0.41 -0.66 16 54 H 0.35 -1.06 8.90 45.56 0.41 -0.66 16 55 H 0.18 -2.35 7.77 -52.49 -0.41 -2.76 16 56 H 0.17 -4.02 8.06 -52.48 -0.42 -4.44 16 LS Contribution 458.29 15.07 6.91 6.91 Total: 0.00 -70.01 458.29 -11.29 -81.30 By element: Atomic # 1 Polarization: -60.90 SS G_CDS: -11.67 Total: -72.57 kcal Atomic # 6 Polarization: 19.00 SS G_CDS: -3.63 Total: 15.36 kcal Atomic # 7 Polarization: 15.63 SS G_CDS: -0.20 Total: 15.43 kcal Atomic # 8 Polarization: -43.73 SS G_CDS: -2.70 Total: -46.43 kcal Total LS contribution 6.91 Total: 6.91 kcal Total: -70.01 -11.29 -81.30 kcal The number of atoms in the molecule is 56 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. REAL300018122311.mol2 57 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 139.823 kcal (2) G-P(sol) polarization free energy of solvation -70.006 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 69.817 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.292 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -81.298 kcal (6) G-S(sol) free energy of system = (1) + (5) 58.525 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.43 seconds