Wall clock time and date at job start Mon Jan 13 2020 20:56:04 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 1.52998 * 1 3 3 C 1.52996 * 110.34799 * 2 1 4 4 O 1.44313 * 110.39308 * 122.30245 * 2 1 3 5 Xx 1.43466 * 104.66689 * 142.48245 * 4 2 1 6 5 C 1.56998 * 127.55898 * 140.38775 * 5 4 2 7 6 C 1.53047 * 109.46094 * 180.02562 * 6 5 4 8 7 C 1.53190 * 109.30964 * 178.62636 * 7 6 5 9 8 N 1.46925 * 108.77555 * 54.63596 * 8 7 6 10 9 C 1.34776 * 120.62914 * 126.36231 * 9 8 7 11 10 O 1.21283 * 120.00492 * 0.02562 * 10 9 8 12 11 C 1.50705 * 119.99905 * 179.97438 * 10 9 8 13 12 C 1.54925 * 110.59433 * 294.87234 * 12 10 9 14 13 C 1.54993 * 102.81677 * 203.54051 * 13 12 10 15 14 C 1.53872 * 104.06318 * 37.57361 * 14 13 12 16 15 C 1.52571 * 120.78711 * 120.86083 * 15 14 13 17 16 C 1.52547 * 120.82386 * 192.34658 * 15 14 13 18 17 C 1.50701 * 117.50603 * 142.33920 * 17 15 14 19 18 O 1.21921 * 119.99714 * 149.99638 * 18 17 15 20 19 O 1.21921 * 120.00277 * 329.99615 * 18 17 15 21 20 C 1.53484 * 107.06695 * 336.66401 * 15 14 13 22 21 C 1.46920 * 118.74136 * 306.63925 * 9 8 7 23 22 C 1.52767 * 109.00669 * 53.31009 * 22 9 8 24 23 O 1.43473 * 104.88663 * 320.65299 * 5 4 2 25 24 C 1.43956 * 104.84880 * 39.29249 * 24 5 4 26 25 C 1.53001 * 110.53095 * 217.70596 * 25 24 5 27 26 C 1.52997 * 110.31470 * 95.39257 * 25 24 5 28 27 H 1.08995 * 109.47650 * 299.15085 * 1 2 3 29 28 H 1.08999 * 109.47443 * 59.15474 * 1 2 3 30 29 H 1.09008 * 109.47175 * 179.15264 * 1 2 3 31 30 H 1.09002 * 109.46938 * 180.84692 * 3 2 1 32 31 H 1.09000 * 109.47333 * 300.84292 * 3 2 1 33 32 H 1.08996 * 109.47420 * 60.84621 * 3 2 1 34 33 H 1.09000 * 109.45823 * 299.97337 * 6 5 4 35 34 H 1.08995 * 109.49653 * 58.67608 * 7 6 5 36 35 H 1.08997 * 109.52096 * 298.59595 * 7 6 5 37 36 H 1.09001 * 109.58918 * 294.84497 * 8 7 6 38 37 H 1.09005 * 109.70336 * 174.49129 * 8 7 6 39 38 H 1.08993 * 110.42726 * 57.47852 * 12 10 9 40 39 H 1.09003 * 110.74232 * 321.87054 * 13 12 10 41 40 H 1.09001 * 110.73941 * 85.20846 * 13 12 10 42 41 H 1.09005 * 110.50785 * 156.21933 * 14 13 12 43 42 H 1.08996 * 110.51285 * 278.78688 * 14 13 12 44 43 H 1.09004 * 117.50687 * 217.72131 * 16 15 14 45 44 H 1.09004 * 117.51172 * 2.80458 * 16 15 14 46 45 H 1.09002 * 117.51239 * 357.29146 * 17 15 14 47 46 H 1.08993 * 110.06711 * 240.65127 * 21 15 14 48 47 H 1.09000 * 110.06589 * 119.11872 * 21 15 14 49 48 H 1.08996 * 109.59225 * 173.14311 * 22 9 8 50 49 H 1.09002 * 109.58785 * 293.57056 * 22 9 8 51 50 H 1.09000 * 109.56395 * 185.55646 * 23 22 9 52 51 H 1.08996 * 109.36168 * 65.49764 * 23 22 9 53 52 H 1.08995 * 109.47288 * 175.40137 * 26 25 24 54 53 H 1.08998 * 109.47310 * 295.40619 * 26 25 24 55 54 H 1.09009 * 109.46992 * 55.40456 * 26 25 24 56 55 H 1.09004 * 109.47014 * 304.72185 * 27 25 24 57 56 H 1.08994 * 109.47082 * 64.71786 * 27 25 24 58 57 H 1.08998 * 109.47132 * 184.72157 * 27 25 24 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 1.5300 0.0000 0.0000 3 6 2.0620 1.4345 0.0000 4 8 2.0329 -0.7229 1.1433 5 6 4.5597 -1.6290 1.3942 6 6 5.5070 -2.4237 0.4923 7 6 6.8525 -2.6016 1.2027 8 7 6.6159 -3.2135 2.5173 9 6 7.2689 -4.3353 2.8801 10 8 8.0609 -4.8492 2.1188 11 6 7.0157 -4.9507 4.2323 12 6 7.4914 -4.0016 5.3606 13 6 7.7347 -4.9709 6.5454 14 6 8.3252 -6.2286 5.8844 15 6 9.7054 -6.7442 6.2806 16 6 8.4512 -7.5347 6.6625 17 6 8.1831 -8.8171 5.9178 18 8 8.7548 -9.8430 6.2452 19 8 7.3946 -8.8288 4.9879 20 6 7.8743 -6.2203 4.4173 21 6 5.6495 -2.5827 3.4265 22 6 4.3215 -2.4018 2.6934 23 8 2.8275 -1.8610 -0.6588 24 6 2.0674 -0.7751 -1.2203 25 6 0.9089 -1.3109 -2.0640 26 6 2.9709 0.1236 -2.0670 27 1 -0.3634 0.5005 0.8974 28 1 -0.3634 0.5269 -0.8823 29 1 -0.3634 -1.0276 -0.0152 30 1 3.1518 1.4178 -0.0152 31 1 1.6943 1.9584 -0.8823 32 1 1.7190 1.9493 0.8974 33 1 5.0044 -0.6606 1.6236 34 1 5.6578 -1.8837 -0.4425 35 1 5.0746 -3.4018 0.2818 36 1 7.3287 -1.6297 1.3324 37 1 7.4987 -3.2487 0.6094 38 1 5.9579 -5.1849 4.3516 39 1 8.4159 -3.4983 5.0775 40 1 6.7159 -3.2766 5.6078 41 1 8.4455 -4.5406 7.2510 42 1 6.7953 -5.2052 7.0462 43 1 10.3364 -7.1518 5.4908 44 1 10.2302 -6.2170 7.0773 45 1 8.1505 -7.5276 7.7102 46 1 7.2796 -7.1085 4.2038 47 1 8.7426 -6.1838 3.7594 48 1 5.4998 -3.2185 4.2991 49 1 6.0254 -1.6092 3.7413 50 1 3.6284 -1.8463 3.3252 51 1 3.8999 -3.3801 2.4626 52 1 0.2981 -0.4784 -2.4130 53 1 1.3050 -1.8553 -2.9212 54 1 0.2981 -1.9809 -1.4587 55 1 3.8126 0.4641 -1.4639 56 1 3.3419 -0.4384 -2.9241 57 1 2.4019 0.9852 -2.4162 There are 73 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 73 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 REAL300008430922.mol2 58 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 20:56:04 Heat of formation + Delta-G solvation = -52.902409 kcal Electronic energy + Delta-G solvation = -36929.576946 eV Core-core repulsion = 32138.713448 eV Total energy + Delta-G solvation = -4790.863498 eV No. of doubly occupied orbitals = 73 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 365.243 amu Computer time = 9.82 seconds Orbital eigenvalues (eV) -40.94816 -38.87320 -38.33134 -37.75350 -36.32992 -33.93314 -32.96750 -32.92188 -32.17861 -32.00323 -30.74956 -29.17164 -28.72577 -28.66595 -26.30832 -25.68925 -25.20570 -23.85734 -22.63787 -22.17047 -22.11343 -20.71852 -19.38862 -18.65411 -17.74467 -17.52554 -17.15271 -16.44329 -15.94810 -15.78829 -15.41367 -15.15794 -14.95399 -14.89861 -14.58786 -14.51455 -14.09446 -13.78952 -13.69639 -13.46096 -13.41395 -13.06265 -13.04677 -13.03773 -12.69416 -12.67420 -12.45849 -12.39998 -12.20052 -12.13894 -12.12784 -11.90285 -11.73563 -11.67141 -11.57542 -11.52821 -11.34444 -11.30921 -11.03584 -10.93344 -10.78176 -10.53623 -10.29597 -9.85102 -9.43948 -9.29824 -8.98449 -8.79169 -8.71714 -8.14783 -7.55195 -7.43820 -6.95422 -4.55490 -1.37808 2.30998 2.43227 3.54121 3.58891 3.84249 3.89501 4.03631 4.36384 4.41138 4.56372 4.62820 4.63499 4.68909 4.76175 4.80583 4.87473 4.90473 4.96806 4.98314 5.04986 5.10163 5.14568 5.29201 5.33328 5.34316 5.36391 5.37547 5.44869 5.46360 5.48861 5.54490 5.56521 5.60967 5.66518 5.73019 5.79359 5.79770 5.80265 5.82566 5.91610 5.97219 6.00761 6.09652 6.14247 6.20125 6.32524 6.41352 6.41980 6.49915 6.74744 6.81085 6.86374 6.88149 6.94794 7.11881 7.43060 7.46905 7.90045 10.59311 10.99845 Molecular weight = 365.24amu Principal moments of inertia in cm(-1) A = 0.018513 B = 0.001926 C = 0.001912 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1512.080117 B =14534.205924 C =14639.199391 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C 0.149 3.851 3 C -0.151 4.151 4 O -0.561 6.561 5 C 0.307 3.693 6 C -0.173 4.173 7 C 0.127 3.873 8 N -0.629 5.629 9 C 0.531 3.469 10 O -0.512 6.512 11 C -0.113 4.113 12 C -0.111 4.111 13 C -0.085 4.085 14 C -0.117 4.117 15 C -0.159 4.159 16 C -0.191 4.191 17 C 0.518 3.482 18 O -0.695 6.695 19 O -0.683 6.683 20 C -0.093 4.093 21 C 0.121 3.879 22 C -0.180 4.180 23 O -0.549 6.549 24 C 0.147 3.853 25 C -0.145 4.145 26 C -0.152 4.152 27 H 0.060 0.940 28 H 0.055 0.945 29 H 0.064 0.936 30 H 0.057 0.943 31 H 0.056 0.944 32 H 0.060 0.940 33 H 0.133 0.867 34 H 0.114 0.886 35 H 0.109 0.891 36 H 0.083 0.917 37 H 0.125 0.875 38 H 0.102 0.898 39 H 0.070 0.930 40 H 0.068 0.932 41 H 0.063 0.937 42 H 0.070 0.930 43 H 0.086 0.914 44 H 0.081 0.919 45 H 0.092 0.908 46 H 0.127 0.873 47 H 0.069 0.931 48 H 0.127 0.873 49 H 0.088 0.912 50 H 0.120 0.880 51 H 0.108 0.892 52 H 0.056 0.944 53 H 0.060 0.940 54 H 0.064 0.936 55 H 0.057 0.943 56 H 0.060 0.940 57 H 0.056 0.944 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.957 28.947 -8.835 31.294 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 -0.202 4.202 2 C 0.090 3.910 3 C -0.209 4.209 4 O -0.498 6.498 5 C 0.285 3.715 6 C -0.211 4.211 7 C 0.004 3.996 8 N -0.364 5.364 9 C 0.321 3.679 10 O -0.385 6.385 11 C -0.134 4.134 12 C -0.149 4.149 13 C -0.122 4.122 14 C -0.117 4.117 15 C -0.196 4.196 16 C -0.211 4.211 17 C 0.354 3.646 18 O -0.611 6.611 19 O -0.599 6.599 20 C -0.130 4.130 21 C -0.002 4.002 22 C -0.218 4.218 23 O -0.486 6.486 24 C 0.088 3.912 25 C -0.202 4.202 26 C -0.209 4.209 27 H 0.079 0.921 28 H 0.074 0.926 29 H 0.083 0.917 30 H 0.076 0.924 31 H 0.075 0.925 32 H 0.079 0.921 33 H 0.150 0.850 34 H 0.132 0.868 35 H 0.127 0.873 36 H 0.101 0.899 37 H 0.143 0.857 38 H 0.120 0.880 39 H 0.088 0.912 40 H 0.087 0.913 41 H 0.082 0.918 42 H 0.088 0.912 43 H 0.104 0.896 44 H 0.100 0.900 45 H 0.110 0.890 46 H 0.145 0.855 47 H 0.088 0.912 48 H 0.145 0.855 49 H 0.106 0.894 50 H 0.139 0.861 51 H 0.127 0.873 52 H 0.075 0.925 53 H 0.079 0.921 54 H 0.083 0.917 55 H 0.076 0.924 56 H 0.079 0.921 57 H 0.075 0.925 Dipole moment (debyes) X Y Z Total from point charges -7.218 27.842 -9.040 30.149 hybrid contribution -0.702 0.786 -0.213 1.076 sum -7.920 28.629 -9.253 31.112 Atomic orbital electron populations 1.22402 0.94269 1.02489 1.01057 1.22954 0.91235 0.88639 0.88195 1.22489 1.01548 0.95546 1.01290 1.94989 1.71971 1.59037 1.23853 1.32087 0.55212 0.99931 0.84307 1.23101 0.92221 1.04455 1.01292 1.21881 0.92958 1.00337 0.84470 1.48555 1.43264 1.27856 1.16701 1.21037 0.79198 0.78141 0.89513 1.90722 1.34180 1.60120 1.53510 1.22289 1.02966 0.98172 0.90005 1.22595 1.00808 0.96661 0.94811 1.21855 1.00564 0.93677 0.96132 1.21448 0.99537 0.94688 0.95997 1.22789 0.90459 1.03655 1.02668 1.23847 1.00590 0.96658 1.00015 1.17531 0.80593 0.84679 0.81845 1.90628 1.59789 1.35880 1.74809 1.90455 1.45037 1.88096 1.36347 1.22033 1.00318 0.96996 0.93672 1.22144 0.84325 1.00641 0.93098 1.23067 0.99605 1.04549 0.94558 1.94955 1.70437 1.39854 1.43367 1.22931 0.92040 0.90640 0.85573 1.22412 0.98132 1.00772 0.98905 1.22507 0.99722 0.99524 0.99181 0.92128 0.92568 0.91693 0.92351 0.92514 0.92131 0.84972 0.86773 0.87280 0.89865 0.85708 0.87977 0.91150 0.91333 0.91836 0.91175 0.89575 0.90038 0.88959 0.85534 0.91210 0.85542 0.89394 0.86137 0.87338 0.92497 0.92112 0.91701 0.92366 0.92124 0.92472 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 80. 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 -0.14 -1.61 7.78 37.16 0.29 -1.32 16 2 C 0.15 1.89 1.57 -89.98 -0.14 1.75 16 3 C -0.15 -1.45 7.79 37.16 0.29 -1.16 16 4 O -0.56 -8.87 14.24 -59.50 -0.85 -9.71 16 5 C 0.31 1.97 6.43 -26.69 -0.17 1.80 16 6 C -0.17 -1.08 5.38 -26.61 -0.14 -1.22 16 7 C 0.13 0.76 6.44 -3.71 -0.02 0.74 16 8 N -0.63 -4.99 2.98 -173.03 -0.52 -5.50 16 9 C 0.53 6.94 7.07 -10.98 -0.08 6.86 16 10 O -0.51 -8.89 14.84 5.55 0.08 -8.81 16 11 C -0.11 -1.58 2.29 -90.03 -0.21 -1.78 16 12 C -0.11 -1.22 5.57 -24.66 -0.14 -1.35 16 13 C -0.08 -1.21 6.58 -25.22 -0.17 -1.38 16 14 C -0.12 -2.34 2.43 -154.26 -0.38 -2.71 16 15 C -0.16 -3.37 9.94 -26.91 -0.27 -3.63 16 16 C -0.19 -4.78 6.11 -91.96 -0.56 -5.35 16 17 C 0.52 16.95 7.59 36.01 0.27 17.22 16 18 O -0.70 -25.35 18.00 -20.23 -0.36 -25.71 16 19 O -0.68 -23.41 14.74 -20.23 -0.30 -23.71 16 20 C -0.09 -1.91 5.48 -25.75 -0.14 -2.05 16 21 C 0.12 0.57 5.51 -3.93 -0.02 0.54 16 22 C -0.18 -1.01 6.06 -26.83 -0.16 -1.17 16 23 O -0.55 -8.79 13.64 -59.50 -0.81 -9.61 16 24 C 0.15 1.89 1.56 -89.98 -0.14 1.75 16 25 C -0.14 -1.65 7.78 37.16 0.29 -1.36 16 26 C -0.15 -1.48 7.78 37.16 0.29 -1.19 16 27 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 28 H 0.06 0.49 7.00 -51.93 -0.36 0.12 16 29 H 0.06 0.79 6.61 -51.92 -0.34 0.45 16 30 H 0.06 0.53 6.62 -51.93 -0.34 0.18 16 31 H 0.06 0.44 7.01 -51.93 -0.36 0.07 16 32 H 0.06 0.57 8.14 -51.93 -0.42 0.14 16 33 H 0.13 0.36 8.14 -51.93 -0.42 -0.06 16 34 H 0.11 0.63 8.14 -51.93 -0.42 0.21 16 35 H 0.11 0.97 8.14 -51.93 -0.42 0.54 16 36 H 0.08 0.26 8.14 -51.93 -0.42 -0.16 16 37 H 0.12 1.00 7.00 -51.93 -0.36 0.63 16 38 H 0.10 1.30 7.58 -51.93 -0.39 0.90 16 39 H 0.07 0.77 8.05 -51.93 -0.42 0.35 16 40 H 0.07 0.48 6.31 -51.93 -0.33 0.16 16 41 H 0.06 0.82 8.11 -51.93 -0.42 0.39 16 42 H 0.07 0.97 8.14 -51.93 -0.42 0.55 16 43 H 0.09 1.95 8.14 -51.93 -0.42 1.53 16 44 H 0.08 1.45 8.14 -51.93 -0.42 1.03 16 45 H 0.09 2.15 8.14 -51.93 -0.42 1.73 16 46 H 0.13 3.22 5.06 -51.93 -0.26 2.96 16 47 H 0.07 1.53 6.85 -51.93 -0.36 1.17 16 48 H 0.13 0.60 4.48 -51.93 -0.23 0.37 16 49 H 0.09 0.16 8.14 -51.93 -0.42 -0.26 16 50 H 0.12 0.62 8.14 -51.93 -0.42 0.20 16 51 H 0.11 0.82 8.14 -51.93 -0.42 0.40 16 52 H 0.06 0.50 6.90 -51.93 -0.36 0.14 16 53 H 0.06 0.67 8.14 -51.93 -0.42 0.25 16 54 H 0.06 0.81 6.72 -51.92 -0.35 0.46 16 55 H 0.06 0.53 6.73 -51.93 -0.35 0.18 16 56 H 0.06 0.58 8.14 -51.93 -0.42 0.16 16 57 H 0.06 0.45 6.91 -51.93 -0.36 0.09 16 LS Contribution 425.65 15.07 6.41 6.41 Total: -1.00 -46.96 425.65 -9.59 -56.56 By element: Atomic # 1 Polarization: 27.07 SS G_CDS: -11.95 Total: 15.12 kcal Atomic # 6 Polarization: 6.27 SS G_CDS: -1.31 Total: 4.96 kcal Atomic # 7 Polarization: -4.99 SS G_CDS: -0.52 Total: -5.50 kcal Atomic # 8 Polarization: -75.31 SS G_CDS: -2.24 Total: -77.55 kcal Total LS contribution 6.41 Total: 6.41 kcal Total: -46.96 -9.59 -56.56 kcal The number of atoms in the molecule is 57 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. REAL300008430922.mol2 58 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 3.655 kcal (2) G-P(sol) polarization free energy of solvation -46.963 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -43.308 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.594 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.558 kcal (6) G-S(sol) free energy of system = (1) + (5) -52.902 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.82 seconds