Wall clock time and date at job start Mon Jan 13 2020 18:04:49 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 C 1.52990 * 1 3 3 C 1.53006 * 109.47284 * 2 1 4 4 C 1.52999 * 109.47358 * 239.99927 * 2 1 3 5 5 O 1.45199 * 109.47496 * 120.00216 * 2 1 3 6 6 C 1.34632 * 117.00225 * 59.99275 * 5 2 1 7 7 O 1.21511 * 119.99939 * 0.02562 * 6 5 2 8 8 N 1.34772 * 120.00346 * 180.02562 * 6 5 2 9 9 C 1.46504 * 120.00369 * 180.02562 * 8 6 5 10 10 C 1.53002 * 109.47189 * 300.00377 * 9 8 6 11 Xx 1.57001 * 109.46879 * 294.99898 * 10 9 8 12 11 O 1.43471 * 127.55329 * 359.67856 * 11 10 9 13 12 C 1.43965 * 104.84284 * 219.55882 * 12 11 10 14 13 C 1.53007 * 110.52704 * 217.70720 * 13 12 11 15 14 C 1.53001 * 110.31287 * 95.39284 * 13 12 11 16 15 C 1.54224 * 104.73636 * 336.60030 * 13 12 11 17 16 C 1.52998 * 110.39284 * 241.00702 * 16 13 12 18 17 C 1.53005 * 110.48222 * 118.67296 * 16 13 12 19 18 O 1.43470 * 127.55569 * 179.97438 * 11 10 9 20 19 C 1.50704 * 109.46946 * 60.00040 * 9 8 6 21 20 O 1.21281 * 119.99841 * 340.00484 * 20 9 8 22 21 N 1.34771 * 120.00004 * 160.00205 * 20 9 8 23 22 C 1.46497 * 120.00160 * 179.97438 * 22 20 9 24 23 C 1.50698 * 109.47338 * 179.97438 * 23 22 20 25 24 N 1.32105 * 126.53451 * 90.00281 * 24 23 22 26 25 N 1.28944 * 107.64313 * 179.97438 * 25 24 23 27 26 N 1.28777 * 108.89112 * 0.02562 * 26 25 24 28 27 N 1.28934 * 108.89703 * 359.97438 * 27 26 25 29 28 H 1.09001 * 109.46977 * 300.00003 * 1 2 3 30 29 H 1.09001 * 109.47399 * 59.99926 * 1 2 3 31 30 H 1.09001 * 109.47334 * 180.02562 * 1 2 3 32 31 H 1.08998 * 109.46977 * 180.02562 * 3 2 1 33 32 H 1.09006 * 109.46815 * 299.99889 * 3 2 1 34 33 H 1.09001 * 109.47115 * 60.00082 * 3 2 1 35 34 H 1.09001 * 109.46905 * 300.00270 * 4 2 1 36 35 H 1.09006 * 109.47189 * 59.99836 * 4 2 1 37 36 H 1.08995 * 109.47717 * 179.97438 * 4 2 1 38 37 H 0.97001 * 120.00040 * 0.02562 * 8 6 5 39 38 H 1.08997 * 109.47311 * 179.97438 * 9 8 6 40 39 H 1.09005 * 109.46906 * 54.99660 * 10 9 8 41 40 H 1.08995 * 109.47050 * 174.99444 * 10 9 8 42 41 H 1.08994 * 109.46714 * 175.40816 * 14 13 12 43 42 H 1.08999 * 109.46946 * 295.40778 * 14 13 12 44 43 H 1.08996 * 109.46979 * 55.40555 * 14 13 12 45 44 H 1.08994 * 109.47036 * 304.71698 * 15 13 12 46 45 H 1.08996 * 109.47073 * 64.72102 * 15 13 12 47 46 H 1.09001 * 109.46615 * 184.71818 * 15 13 12 48 47 H 1.09003 * 109.47270 * 176.73506 * 17 16 13 49 48 H 1.09000 * 109.47628 * 296.74174 * 17 16 13 50 49 H 1.09001 * 109.46553 * 56.73713 * 17 16 13 51 50 H 1.08998 * 109.47228 * 303.20604 * 18 16 13 52 51 H 1.09001 * 109.47107 * 63.21541 * 18 16 13 53 52 H 1.09010 * 109.46831 * 183.20839 * 18 16 13 54 53 H 0.97002 * 119.99842 * 359.97438 * 22 20 9 55 54 H 1.09004 * 109.46869 * 60.00233 * 23 22 20 56 55 H 1.09002 * 109.47306 * 300.00255 * 23 22 20 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 6 1.5299 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7212 -1.2492 5 8 2.0140 -0.6845 1.1855 6 6 1.6522 -1.9723 1.3384 7 8 0.9514 -2.5096 0.5037 8 7 2.0672 -2.6654 2.4171 9 6 1.6740 -4.0669 2.5832 10 6 0.1483 -4.1646 2.6455 11 8 0.4107 -2.7650 4.9350 12 6 -0.2227 -3.1032 6.1828 13 6 -0.2019 -1.9069 7.1365 14 6 0.4733 -4.3061 6.8228 15 6 -1.6735 -3.4616 5.8019 16 6 -2.6558 -2.5133 6.4924 17 6 -1.9825 -4.9126 6.1763 18 8 -1.7298 -3.2883 4.3701 19 6 2.1816 -4.8728 1.4152 20 8 2.4789 -4.3175 0.3788 21 7 2.3052 -6.2105 1.5225 22 6 2.7981 -6.9940 0.3871 23 6 2.8423 -8.4523 0.7643 24 7 1.8701 -9.3338 0.6122 25 7 2.2975 -10.4671 1.0544 26 7 3.5048 -10.3210 1.4780 27 7 3.8605 -9.0931 1.3100 28 1 -0.3633 0.5138 0.8900 29 1 -0.3634 0.5138 -0.8900 30 1 -0.3634 -1.0277 0.0005 31 1 3.1299 1.4425 -0.0005 32 1 1.6766 1.9564 -0.8901 33 1 1.6766 1.9564 0.8900 34 1 1.6766 -1.7489 -1.2492 35 1 1.6766 -0.2074 -2.1393 36 1 3.1299 -0.7209 -1.2495 37 1 2.6263 -2.2363 3.0836 38 1 2.1015 -4.4572 3.5067 39 1 -0.2823 -3.6941 1.7616 40 1 -0.1475 -5.2131 2.6796 41 1 -0.7557 -2.1546 8.0420 42 1 0.8293 -1.6667 7.3956 43 1 -0.6643 -1.0474 6.6514 44 1 0.4863 -5.1363 6.1167 45 1 1.4961 -4.0365 7.0857 46 1 -0.0670 -4.6023 7.7220 47 1 -3.6709 -2.7424 6.1682 48 1 -2.5825 -2.6378 7.5728 49 1 -2.4135 -1.4839 6.2281 50 1 -1.2660 -5.5740 5.6892 51 1 -1.9108 -5.0320 7.2574 52 1 -2.9911 -5.1654 5.8490 53 1 2.0678 -6.6545 2.3516 54 1 3.8002 -6.6574 0.1211 55 1 2.1314 -6.8586 -0.4646 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 REAL300019682776.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 18:04:49 Heat of formation + Delta-G solvation = 44.984705 kcal Electronic energy + Delta-G solvation = -40895.188081 eV Core-core repulsion = 35625.902113 eV Total energy + Delta-G solvation = -5269.285968 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 = 8.43 seconds Orbital eigenvalues (eV) -41.40854 -41.17490 -39.90216 -38.34274 -37.46497 -35.17535 -34.96156 -34.13486 -32.99967 -31.25313 -30.86516 -30.79537 -29.91155 -29.11772 -28.73238 -27.54539 -27.43711 -26.32766 -25.63381 -24.44559 -22.47144 -22.15255 -20.91920 -20.72247 -20.26151 -19.83710 -18.66541 -17.73967 -17.50586 -16.78300 -16.34834 -15.99487 -15.77090 -15.41085 -15.38521 -15.32063 -14.70621 -14.56202 -14.52639 -14.18868 -14.04003 -13.75613 -13.47930 -13.38652 -13.26689 -13.01436 -12.99050 -12.66128 -12.64057 -12.50287 -12.42208 -12.31295 -12.15220 -12.06412 -12.01790 -11.97414 -11.89750 -11.56447 -11.46954 -11.38497 -11.35448 -11.02630 -10.89843 -10.65357 -10.43739 -10.41301 -10.02986 -9.46830 -9.19597 -9.09704 -9.04810 -8.76224 -8.64857 -8.63226 -8.17155 -8.07144 -4.58144 -1.40311 1.83059 2.23012 2.59356 2.91246 3.69340 3.83336 4.06093 4.27271 4.27929 4.39747 4.50835 4.59754 4.62511 4.64992 4.79178 4.81037 4.84589 4.94659 5.07182 5.15363 5.17190 5.32321 5.39348 5.41779 5.44382 5.46978 5.48182 5.56490 5.61060 5.62373 5.64409 5.66274 5.69109 5.78356 5.81227 5.85642 5.86386 5.88342 5.94889 5.98251 6.04447 6.21678 6.23372 6.30147 6.35695 6.42003 6.44490 6.82305 7.15015 7.21197 7.27684 7.36932 7.69442 7.72761 7.87768 8.28636 8.29220 11.06051 Molecular weight = 384.24amu Principal moments of inertia in cm(-1) A = 0.005317 B = 0.003713 C = 0.002377 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 5264.430146 B = 7540.152280 C =11774.604566 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.182 4.182 2 C 0.138 3.862 3 C -0.140 4.140 4 C -0.183 4.183 5 O -0.360 6.360 6 C 0.666 3.334 7 O -0.552 6.552 8 N -0.685 5.685 9 C 0.116 3.884 10 C 0.258 3.742 11 O -0.531 6.531 12 C 0.149 3.851 13 C -0.143 4.143 14 C -0.156 4.156 15 C 0.147 3.853 16 C -0.144 4.144 17 C -0.154 4.154 18 O -0.533 6.533 19 C 0.508 3.492 20 O -0.476 6.476 21 N -0.702 5.702 22 C 0.241 3.759 23 C 0.025 3.975 24 N -0.371 5.371 25 N -0.189 5.189 26 N -0.189 5.189 27 N -0.371 5.371 28 H 0.060 0.940 29 H 0.068 0.932 30 H 0.088 0.912 31 H 0.066 0.934 32 H 0.079 0.921 33 H 0.066 0.934 34 H 0.094 0.906 35 H 0.066 0.934 36 H 0.058 0.942 37 H 0.421 0.579 38 H 0.156 0.844 39 H 0.152 0.848 40 H 0.133 0.867 41 H 0.058 0.942 42 H 0.063 0.937 43 H 0.064 0.936 44 H 0.062 0.938 45 H 0.063 0.937 46 H 0.059 0.941 47 H 0.062 0.938 48 H 0.058 0.942 49 H 0.065 0.935 50 H 0.063 0.937 51 H 0.059 0.941 52 H 0.064 0.936 53 H 0.405 0.595 54 H 0.081 0.919 55 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.232 21.544 7.297 23.340 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 -0.240 4.240 2 C 0.102 3.898 3 C -0.198 4.198 4 C -0.240 4.240 5 O -0.275 6.275 6 C 0.420 3.580 7 O -0.440 6.440 8 N -0.344 5.344 9 C 0.006 3.994 10 C 0.216 3.784 11 O -0.467 6.467 12 C 0.089 3.911 13 C -0.200 4.200 14 C -0.213 4.213 15 C 0.087 3.913 16 C -0.202 4.202 17 C -0.211 4.211 18 O -0.470 6.470 19 C 0.287 3.713 20 O -0.348 6.348 21 N -0.356 5.356 22 C 0.116 3.884 23 C -0.256 4.256 24 N -0.237 5.237 25 N -0.180 5.180 26 N -0.181 5.181 27 N -0.237 5.237 28 H 0.079 0.921 29 H 0.087 0.913 30 H 0.107 0.893 31 H 0.085 0.915 32 H 0.098 0.902 33 H 0.085 0.915 34 H 0.113 0.887 35 H 0.085 0.915 36 H 0.077 0.923 37 H 0.258 0.742 38 H 0.173 0.827 39 H 0.169 0.831 40 H 0.151 0.849 41 H 0.077 0.923 42 H 0.082 0.918 43 H 0.083 0.917 44 H 0.081 0.919 45 H 0.082 0.918 46 H 0.078 0.922 47 H 0.081 0.919 48 H 0.077 0.923 49 H 0.084 0.916 50 H 0.082 0.918 51 H 0.078 0.922 52 H 0.082 0.918 53 H 0.240 0.760 54 H 0.099 0.901 55 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges -5.153 20.789 5.629 22.146 hybrid contribution -0.069 0.813 1.182 1.436 sum -5.221 21.602 6.811 23.245 Atomic orbital electron populations 1.22504 0.93934 1.05147 1.02377 1.22069 0.94346 0.91317 0.82090 1.21860 1.02202 0.92693 1.03000 1.22514 1.01576 1.03926 0.95995 1.86276 1.71501 1.23220 1.46483 1.17837 0.78486 0.80495 0.81134 1.90870 1.40868 1.69714 1.42550 1.43908 1.56711 1.09219 1.24603 1.21833 0.93961 0.83487 1.00109 1.33126 0.89596 0.93042 0.62681 1.94956 1.44687 1.86267 1.20800 1.23069 0.85457 0.92687 0.89928 1.22396 1.01844 0.97913 0.97826 1.22543 1.00003 0.98373 1.00365 1.23167 0.84571 0.92506 0.91065 1.22404 0.98000 1.00400 0.99359 1.22523 1.01847 0.95740 1.01011 1.95039 1.46944 1.92551 1.12455 1.19899 0.80927 0.82740 0.87771 1.90852 1.48206 1.68927 1.26774 1.46291 1.65556 1.05229 1.18474 1.19049 0.99827 0.82921 0.86647 1.25096 0.91915 0.97410 1.11146 1.74696 1.29137 0.97768 1.22093 1.78031 1.06750 1.17602 1.15665 1.78026 1.08559 1.10323 1.21165 1.74693 1.28158 1.01400 1.19433 0.92140 0.91277 0.89340 0.91533 0.90214 0.91527 0.88683 0.91476 0.92282 0.74234 0.82694 0.83092 0.84927 0.92328 0.91847 0.91653 0.91924 0.91776 0.92222 0.91875 0.92300 0.91620 0.91826 0.92209 0.91757 0.76034 0.90109 0.89987 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 67. 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 -0.18 -1.99 8.37 37.15 0.31 -1.68 16 2 C 0.14 1.53 1.13 -90.62 -0.10 1.43 16 3 C -0.14 -1.16 8.85 37.16 0.33 -0.83 16 4 C -0.18 -2.09 8.37 37.16 0.31 -1.78 16 5 O -0.36 -4.66 9.94 -40.30 -0.40 -5.07 16 6 C 0.67 9.07 6.81 54.05 0.37 9.43 16 7 O -0.55 -8.28 7.74 -27.10 -0.21 -8.49 16 8 N -0.68 -7.84 4.99 -59.86 -0.30 -8.14 16 9 C 0.12 1.21 2.94 -69.08 -0.20 1.00 16 10 C 0.26 2.77 9.71 37.16 0.36 3.13 16 11 O -0.53 -8.06 13.44 -59.50 -0.80 -8.86 16 12 C 0.15 1.91 1.56 -89.98 -0.14 1.77 16 13 C -0.14 -1.56 7.78 37.16 0.29 -1.27 16 14 C -0.16 -1.64 7.78 37.16 0.29 -1.35 16 15 C 0.15 1.99 1.57 -89.98 -0.14 1.85 16 16 C -0.14 -1.67 7.78 37.16 0.29 -1.38 16 17 C -0.15 -1.75 7.79 37.16 0.29 -1.46 16 18 O -0.53 -9.29 14.24 -59.50 -0.85 -10.14 16 19 C 0.51 6.75 6.82 -10.99 -0.07 6.68 16 20 O -0.48 -7.92 13.68 -17.93 -0.25 -8.17 16 21 N -0.70 -10.14 5.55 -61.47 -0.34 -10.48 16 22 C 0.24 4.48 6.30 -5.20 -0.03 4.44 16 23 C 0.03 0.61 7.73 -156.72 -1.21 -0.60 16 24 N -0.37 -10.02 12.43 32.44 0.40 -9.62 16 25 N -0.19 -5.50 13.47 60.35 0.81 -4.69 16 26 N -0.19 -5.51 13.47 60.35 0.81 -4.70 16 27 N -0.37 -10.04 12.43 32.44 0.40 -9.64 16 28 H 0.06 0.66 8.14 -51.93 -0.42 0.24 16 29 H 0.07 0.62 8.14 -51.93 -0.42 0.19 16 30 H 0.09 1.16 5.88 -51.93 -0.31 0.85 16 31 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 32 H 0.08 0.51 8.14 -51.93 -0.42 0.09 16 33 H 0.07 0.53 8.14 -51.93 -0.42 0.11 16 34 H 0.09 1.37 5.88 -51.93 -0.31 1.06 16 35 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 36 H 0.06 0.67 8.14 -51.93 -0.42 0.25 16 37 H 0.42 4.22 8.94 -40.82 -0.36 3.86 16 38 H 0.16 1.22 8.14 -51.93 -0.42 0.80 16 39 H 0.15 1.77 6.04 -51.93 -0.31 1.46 16 40 H 0.13 1.04 8.14 -51.93 -0.42 0.62 16 41 H 0.06 0.51 6.90 -51.93 -0.36 0.16 16 42 H 0.06 0.66 8.14 -51.93 -0.42 0.24 16 43 H 0.06 0.78 6.72 -51.93 -0.35 0.43 16 44 H 0.06 0.66 6.73 -51.93 -0.35 0.31 16 45 H 0.06 0.64 8.14 -51.93 -0.42 0.22 16 46 H 0.06 0.53 6.91 -51.93 -0.36 0.17 16 47 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 48 H 0.06 0.53 7.00 -51.93 -0.36 0.17 16 49 H 0.06 0.81 6.60 -51.93 -0.34 0.46 16 50 H 0.06 0.72 6.62 -51.93 -0.34 0.38 16 51 H 0.06 0.55 7.01 -51.93 -0.36 0.18 16 52 H 0.06 0.73 8.14 -51.92 -0.42 0.31 16 53 H 0.40 5.37 8.46 -40.82 -0.35 5.02 16 54 H 0.08 1.49 8.14 -51.93 -0.42 1.06 16 55 H 0.08 1.51 8.14 -51.93 -0.42 1.09 16 LS Contribution 434.48 15.07 6.55 6.55 Total: -1.00 -37.68 434.48 -4.04 -41.72 By element: Atomic # 1 Polarization: 31.14 SS G_CDS: -10.81 Total: 20.33 kcal Atomic # 6 Polarization: 18.46 SS G_CDS: 0.93 Total: 19.39 kcal Atomic # 7 Polarization: -49.06 SS G_CDS: 1.79 Total: -47.27 kcal Atomic # 8 Polarization: -38.22 SS G_CDS: -2.50 Total: -40.72 kcal Total LS contribution 6.55 Total: 6.55 kcal Total: -37.68 -4.04 -41.72 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. REAL300019682776.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 86.706 kcal (2) G-P(sol) polarization free energy of solvation -37.683 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 49.023 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.038 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.721 kcal (6) G-S(sol) free energy of system = (1) + (5) 44.985 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.43 seconds