Wall clock time and date at job start Mon Jan 13 2020 19:02:17 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 1.52999 * 109.47131 * 2 1 4 4 N 1.46494 * 109.47418 * 179.97438 * 3 2 1 5 5 C 1.46501 * 120.00084 * 89.99961 * 4 3 2 6 6 C 1.50697 * 109.47134 * 270.00110 * 5 4 3 7 7 C 1.38371 * 119.87816 * 89.99862 * 6 5 4 8 8 C 1.37973 * 120.12179 * 180.02562 * 7 6 5 9 9 C 1.39393 * 119.88117 * 359.97438 * 8 7 6 10 Xx 1.56993 * 120.12379 * 180.02562 * 9 8 7 11 10 O 1.43475 * 127.55357 * 180.02562 * 10 9 8 12 11 C 1.44313 * 104.65841 * 219.56485 * 11 10 9 13 12 C 1.53006 * 110.39087 * 95.12931 * 12 11 10 14 13 C 1.53004 * 110.39101 * 217.51717 * 12 11 10 15 14 C 1.54229 * 104.70424 * 336.32494 * 12 11 10 16 15 C 1.53002 * 110.39112 * 241.19352 * 15 12 11 17 16 C 1.52988 * 110.49105 * 118.85525 * 15 12 11 18 17 O 1.43470 * 127.55644 * 359.97227 * 10 9 8 19 18 C 1.39391 * 119.75403 * 0.27532 * 9 8 7 20 19 C 1.37978 * 119.87602 * 359.47150 * 19 9 8 21 20 C 1.34782 * 120.00080 * 269.99891 * 4 3 2 22 21 O 1.21280 * 120.00041 * 179.97438 * 21 4 3 23 22 C 1.50696 * 119.99923 * 0.02562 * 21 4 3 24 23 C 1.52997 * 109.47291 * 179.97438 * 23 21 4 25 24 C 1.50696 * 109.47291 * 179.97438 * 24 23 21 26 25 N 1.32103 * 126.53333 * 269.68213 * 25 24 23 27 26 N 1.28947 * 107.64071 * 179.87357 * 26 25 24 28 27 N 1.28780 * 108.89063 * 0.39989 * 27 26 25 29 28 N 1.28932 * 108.89695 * 359.75081 * 28 27 26 30 29 H 1.09002 * 109.46803 * 179.97438 * 1 2 3 31 30 H 1.08998 * 109.47438 * 300.00091 * 1 2 3 32 31 H 1.08997 * 109.47095 * 60.00668 * 1 2 3 33 32 H 1.08998 * 109.47438 * 239.99909 * 2 1 3 34 33 H 1.09008 * 109.46993 * 119.99823 * 2 1 3 35 34 H 1.09007 * 109.47056 * 59.99873 * 3 2 1 36 35 H 1.09002 * 109.47343 * 300.00104 * 3 2 1 37 36 H 1.08997 * 109.46874 * 150.00237 * 5 4 3 38 37 H 1.09001 * 109.46821 * 30.00207 * 5 4 3 39 38 H 1.08003 * 119.94013 * 359.97438 * 7 6 5 40 39 H 1.08006 * 120.06284 * 179.97438 * 8 7 6 41 40 H 1.09002 * 109.46974 * 61.45165 * 13 12 11 42 41 H 1.09005 * 109.46667 * 181.45157 * 13 12 11 43 42 H 1.08990 * 109.46968 * 301.44983 * 13 12 11 44 43 H 1.09001 * 109.46989 * 58.54744 * 14 12 11 45 44 H 1.09001 * 109.46681 * 178.55026 * 14 12 11 46 45 H 1.09002 * 109.46660 * 298.54525 * 14 12 11 47 46 H 1.08998 * 109.47520 * 176.72656 * 16 15 12 48 47 H 1.09002 * 109.47500 * 296.73479 * 16 15 12 49 48 H 1.09009 * 109.46879 * 56.72999 * 16 15 12 50 49 H 1.09001 * 109.47433 * 303.20867 * 17 15 12 51 50 H 1.08996 * 109.47467 * 63.21143 * 17 15 12 52 51 H 1.09000 * 109.47292 * 183.21061 * 17 15 12 53 52 H 1.07996 * 120.06682 * 179.72395 * 19 9 8 54 53 H 1.07996 * 119.93976 * 180.25194 * 20 19 9 55 54 H 1.09000 * 109.47201 * 300.00177 * 23 21 4 56 55 H 1.09000 * 109.47521 * 59.99734 * 23 21 4 57 56 H 1.09000 * 109.47294 * 300.00305 * 24 23 21 58 57 H 1.09003 * 109.47258 * 59.99927 * 24 23 21 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 2.0400 1.4425 0.0000 4 7 3.5049 1.4426 0.0006 5 6 4.2380 1.4424 -1.2678 6 6 4.4894 0.0216 -1.7025 7 6 3.5656 -0.6285 -2.5017 8 6 3.7904 -1.9295 -2.9022 9 6 4.9510 -2.5890 -2.5007 10 8 6.3433 -4.8938 -2.6363 11 6 6.6254 -5.6118 -3.8560 12 6 7.7071 -4.8895 -4.6618 13 6 7.0601 -7.0449 -3.5425 14 6 5.2902 -5.6118 -4.6280 15 6 4.8018 -7.0450 -4.8482 16 6 5.4466 -4.8912 -5.9684 17 8 4.3737 -4.8940 -3.7745 18 6 5.8757 -1.9311 -1.6914 19 6 5.6432 -0.6283 -1.3011 20 6 4.1784 1.4428 1.1681 21 8 5.3912 1.4424 1.1686 22 6 3.4243 1.4424 2.4729 23 6 4.4180 1.4421 3.6362 24 6 3.6640 1.4423 4.9410 25 7 3.2759 2.5039 5.6248 26 7 2.6610 2.0866 6.6786 27 7 2.6603 0.7988 6.6784 28 7 3.2702 0.3811 5.6220 29 1 -0.3633 -1.0277 -0.0005 30 1 -0.3634 0.5138 0.8899 31 1 -0.3633 0.5137 -0.8900 32 1 1.8934 -0.5138 -0.8899 33 1 1.8933 -0.5138 0.8901 34 1 1.6766 1.9563 0.8900 35 1 1.6766 1.9564 -0.8900 36 1 5.1903 1.9563 -1.1371 37 1 3.6492 1.9561 -2.0277 38 1 2.6664 -0.1168 -2.8118 39 1 3.0685 -2.4361 -3.5256 40 1 8.6272 -4.8474 -4.0789 41 1 7.8898 -5.4299 -5.5907 42 1 7.3748 -3.8768 -4.8900 43 1 6.2724 -7.5493 -2.9828 44 1 7.2442 -7.5805 -4.4738 45 1 7.9733 -7.0257 -2.9478 46 1 3.8307 -7.0260 -5.3427 47 1 5.5170 -7.5807 -5.4724 48 1 4.7099 -7.5493 -3.8862 49 1 5.8090 -3.8777 -5.7961 50 1 6.1604 -5.4314 -6.5903 51 1 4.4818 -4.8509 -6.4740 52 1 6.7744 -2.4387 -1.3737 53 1 6.3609 -0.1162 -0.6774 54 1 2.7972 2.3321 2.5304 55 1 2.7980 0.5522 2.5304 56 1 5.0448 0.5522 3.5785 57 1 5.0447 2.3322 3.5790 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 REAL300020218535.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 19:02:17 Heat of formation + Delta-G solvation = 153.548024 kcal Electronic energy + Delta-G solvation = -38632.146715 eV Core-core repulsion = 33685.680280 eV Total energy + Delta-G solvation = -4946.466436 eV No. of doubly occupied orbitals = 76 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 387.241 amu Computer time = 7.29 seconds Orbital eigenvalues (eV) -41.01505 -40.57467 -39.28514 -38.72832 -36.46966 -33.87846 -33.43014 -33.04257 -31.79907 -31.56389 -31.22347 -30.49308 -29.43082 -29.12557 -28.88335 -26.96664 -26.02882 -25.92602 -23.77765 -23.22578 -22.51859 -21.96158 -21.64205 -20.54456 -19.47871 -18.97798 -18.09525 -17.16420 -16.98640 -16.23573 -16.09008 -15.74664 -15.62092 -15.52416 -15.26522 -14.86320 -14.67653 -14.31230 -14.12088 -13.90335 -13.74363 -13.73245 -13.54461 -13.25339 -13.17614 -13.01187 -12.98816 -12.77600 -12.67043 -12.50582 -12.47314 -12.35813 -12.32467 -12.00856 -11.77386 -11.72823 -11.66243 -11.50276 -11.47826 -11.39453 -11.30232 -11.18260 -11.08149 -10.75103 -9.90252 -9.84267 -9.70319 -9.55072 -9.38069 -9.22077 -8.92956 -8.85402 -8.55221 -8.29258 -8.28966 -7.59557 -4.95629 -1.81811 0.47943 0.60836 2.62932 2.73105 3.17070 4.11331 4.17119 4.22731 4.23483 4.33077 4.44088 4.49142 4.57739 4.59743 4.61974 4.62853 4.66746 4.71709 4.79922 4.83390 5.01859 5.05819 5.09908 5.11970 5.12724 5.16145 5.17298 5.30651 5.32142 5.34286 5.34866 5.36931 5.38834 5.49925 5.54045 5.56168 5.58733 5.60679 5.61641 5.69178 5.75759 5.76923 5.81523 5.88075 5.92316 5.92700 5.96936 6.03187 6.06871 6.14478 6.19328 6.31327 6.35601 6.36468 6.72197 6.89617 7.20761 7.58134 8.06180 8.11575 8.20827 8.65983 11.41931 Molecular weight = 387.24amu Principal moments of inertia in cm(-1) A = 0.010640 B = 0.001847 C = 0.001768 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2631.001032 B =15159.075106 C =15835.877510 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.151 4.151 3 C 0.107 3.893 4 N -0.616 5.616 5 C 0.156 3.844 6 C -0.107 4.107 7 C -0.072 4.072 8 C -0.122 4.122 9 C 0.221 3.779 10 O -0.485 6.485 11 C 0.146 3.854 12 C -0.154 4.154 13 C -0.144 4.144 14 C 0.148 3.852 15 C -0.144 4.144 16 C -0.154 4.154 17 O -0.494 6.494 18 C -0.118 4.118 19 C -0.058 4.058 20 C 0.524 3.476 21 O -0.534 6.534 22 C -0.127 4.127 23 C 0.017 3.983 24 C 0.052 3.948 25 N -0.389 5.389 26 N -0.200 5.200 27 N -0.199 5.199 28 N -0.388 5.388 29 H 0.058 0.942 30 H 0.059 0.941 31 H 0.054 0.946 32 H 0.067 0.933 33 H 0.070 0.930 34 H 0.087 0.913 35 H 0.079 0.921 36 H 0.100 0.900 37 H 0.091 0.909 38 H 0.154 0.846 39 H 0.159 0.841 40 H 0.069 0.931 41 H 0.064 0.936 42 H 0.065 0.935 43 H 0.070 0.930 44 H 0.065 0.935 45 H 0.070 0.930 46 H 0.069 0.931 47 H 0.064 0.936 48 H 0.070 0.930 49 H 0.065 0.935 50 H 0.064 0.936 51 H 0.068 0.932 52 H 0.161 0.839 53 H 0.163 0.837 54 H 0.093 0.907 55 H 0.093 0.907 56 H 0.072 0.928 57 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.120 -7.437 -33.382 34.342 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 -0.208 4.208 2 C -0.189 4.189 3 C -0.016 4.016 4 N -0.349 5.349 5 C 0.033 3.967 6 C -0.109 4.109 7 C -0.090 4.090 8 C -0.140 4.140 9 C 0.217 3.783 10 O -0.419 6.419 11 C 0.083 3.917 12 C -0.211 4.211 13 C -0.201 4.201 14 C 0.085 3.915 15 C -0.201 4.201 16 C -0.211 4.211 17 O -0.428 6.428 18 C -0.136 4.136 19 C -0.076 4.076 20 C 0.314 3.686 21 O -0.410 6.410 22 C -0.168 4.168 23 C -0.024 4.024 24 C -0.230 4.230 25 N -0.254 5.254 26 N -0.191 5.191 27 N -0.191 5.191 28 N -0.253 5.253 29 H 0.077 0.923 30 H 0.078 0.922 31 H 0.073 0.927 32 H 0.086 0.914 33 H 0.088 0.912 34 H 0.105 0.895 35 H 0.098 0.902 36 H 0.119 0.881 37 H 0.110 0.890 38 H 0.171 0.829 39 H 0.177 0.823 40 H 0.088 0.912 41 H 0.083 0.917 42 H 0.084 0.916 43 H 0.089 0.911 44 H 0.084 0.916 45 H 0.089 0.911 46 H 0.088 0.912 47 H 0.083 0.917 48 H 0.089 0.911 49 H 0.084 0.916 50 H 0.083 0.917 51 H 0.087 0.913 52 H 0.178 0.822 53 H 0.180 0.820 54 H 0.111 0.889 55 H 0.112 0.888 56 H 0.091 0.909 57 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 2.925 -7.014 -31.856 32.749 hybrid contribution 0.469 -1.038 -1.110 1.590 sum 3.394 -8.052 -32.965 34.104 Atomic orbital electron populations 1.21700 0.94907 1.02232 1.02001 1.22111 0.96482 0.97039 1.03304 1.21781 0.78675 0.97326 1.03809 1.48104 1.06865 1.74803 1.05122 1.20317 0.99534 0.90850 0.85983 1.20720 0.94348 0.98552 0.97252 1.21211 0.99618 0.90661 0.97552 1.21670 0.97116 0.92288 1.02900 1.31497 0.93202 0.58601 0.95031 1.95099 1.46806 1.71885 1.28139 1.23539 0.84411 0.93594 0.90146 1.22525 0.97418 1.01222 0.99950 1.22444 1.01864 0.93969 1.01872 1.23490 0.85909 0.93551 0.88512 1.22443 1.00989 0.94081 1.02637 1.22516 1.02319 1.01268 0.94976 1.95092 1.29086 1.71864 1.46797 1.21812 1.02092 0.92262 0.97413 1.21499 0.98076 0.90161 0.97846 1.21078 0.88073 0.74123 0.85360 1.90645 1.14048 1.48970 1.87350 1.21698 0.99829 1.04447 0.90815 1.19046 0.94442 1.02769 0.86180 1.25211 1.08612 0.88239 1.00979 1.74610 1.16614 1.29953 1.04211 1.77931 1.19236 1.05986 1.15963 1.77931 1.19358 1.05943 1.15837 1.74621 1.16606 1.29964 1.04101 0.92337 0.92188 0.92723 0.91419 0.91177 0.89456 0.90235 0.88148 0.89041 0.82873 0.82323 0.91223 0.91729 0.91553 0.91069 0.91646 0.91127 0.91222 0.91673 0.91088 0.91570 0.91750 0.91323 0.82195 0.81960 0.88852 0.88832 0.90903 0.90849 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 51. 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 -0.15 -1.21 9.91 37.16 0.37 -0.84 16 2 C -0.15 -1.33 6.26 -26.73 -0.17 -1.50 16 3 C 0.11 0.88 5.26 -4.05 -0.02 0.86 16 4 N -0.62 -6.22 2.46 -175.06 -0.43 -6.65 16 5 C 0.16 1.19 5.57 -5.19 -0.03 1.16 16 6 C -0.11 -0.85 5.40 -104.52 -0.56 -1.41 16 7 C -0.07 -0.48 7.52 -39.63 -0.30 -0.78 16 8 C -0.12 -1.05 10.04 -39.25 -0.39 -1.44 16 9 C 0.22 2.52 10.48 -38.72 -0.41 2.11 16 10 O -0.49 -8.00 14.19 -59.50 -0.84 -8.84 16 11 C 0.15 1.73 1.57 -89.97 -0.14 1.59 16 12 C -0.15 -1.38 7.80 37.16 0.29 -1.09 16 13 C -0.14 -1.38 7.79 37.16 0.29 -1.09 16 14 C 0.15 1.72 1.57 -89.98 -0.14 1.58 16 15 C -0.14 -1.34 7.79 37.16 0.29 -1.05 16 16 C -0.15 -1.32 7.79 37.15 0.29 -1.03 16 17 O -0.49 -7.87 14.20 -59.50 -0.84 -8.72 16 18 C -0.12 -1.21 10.04 -39.25 -0.39 -1.61 16 19 C -0.06 -0.54 9.68 -39.63 -0.38 -0.92 16 20 C 0.52 7.51 7.67 -10.98 -0.08 7.43 16 21 O -0.53 -8.88 15.07 5.56 0.08 -8.80 16 22 C -0.13 -2.14 4.23 -27.89 -0.12 -2.26 16 23 C 0.02 0.36 5.13 -27.89 -0.14 0.22 16 24 C 0.05 1.44 7.62 -156.72 -1.19 0.25 16 25 N -0.39 -11.75 12.43 32.44 0.40 -11.34 16 26 N -0.20 -6.38 13.47 60.35 0.81 -5.57 16 27 N -0.20 -6.38 13.47 60.35 0.81 -5.57 16 28 N -0.39 -11.81 12.43 32.44 0.40 -11.40 16 29 H 0.06 0.48 8.14 -51.93 -0.42 0.06 16 30 H 0.06 0.53 8.14 -51.93 -0.42 0.11 16 31 H 0.05 0.34 8.14 -51.93 -0.42 -0.08 16 32 H 0.07 0.54 5.25 -51.93 -0.27 0.26 16 33 H 0.07 0.80 7.22 -51.92 -0.37 0.43 16 34 H 0.09 0.81 6.44 -51.93 -0.33 0.48 16 35 H 0.08 0.44 7.89 -51.93 -0.41 0.03 16 36 H 0.10 0.85 7.36 -51.93 -0.38 0.47 16 37 H 0.09 0.42 7.84 -51.93 -0.41 0.01 16 38 H 0.15 0.59 7.73 -52.48 -0.41 0.18 16 39 H 0.16 1.26 8.06 -52.48 -0.42 0.84 16 40 H 0.07 0.61 8.14 -51.93 -0.42 0.19 16 41 H 0.06 0.41 7.10 -51.93 -0.37 0.04 16 42 H 0.07 0.61 6.53 -51.93 -0.34 0.27 16 43 H 0.07 0.74 6.52 -51.93 -0.34 0.41 16 44 H 0.06 0.44 7.10 -51.93 -0.37 0.07 16 45 H 0.07 0.66 8.14 -51.93 -0.42 0.24 16 46 H 0.07 0.61 8.14 -51.93 -0.42 0.19 16 47 H 0.06 0.42 7.10 -51.93 -0.37 0.05 16 48 H 0.07 0.73 6.52 -51.92 -0.34 0.39 16 49 H 0.07 0.59 6.53 -51.93 -0.34 0.25 16 50 H 0.06 0.40 7.10 -51.93 -0.37 0.03 16 51 H 0.07 0.56 8.14 -51.93 -0.42 0.13 16 52 H 0.16 1.64 8.06 -52.49 -0.42 1.22 16 53 H 0.16 1.58 7.56 -52.49 -0.40 1.18 16 54 H 0.09 1.54 7.40 -51.93 -0.38 1.15 16 55 H 0.09 1.59 7.19 -51.93 -0.37 1.22 16 56 H 0.07 1.56 8.10 -51.93 -0.42 1.14 16 57 H 0.07 1.55 8.10 -51.93 -0.42 1.13 16 LS Contribution 452.48 15.07 6.82 6.82 Total: -1.00 -40.85 452.48 -6.95 -47.81 By element: Atomic # 1 Polarization: 23.29 SS G_CDS: -11.22 Total: 12.08 kcal Atomic # 6 Polarization: 3.14 SS G_CDS: -2.95 Total: 0.19 kcal Atomic # 7 Polarization: -42.53 SS G_CDS: 2.00 Total: -40.53 kcal Atomic # 8 Polarization: -24.75 SS G_CDS: -1.61 Total: -26.36 kcal Total LS contribution 6.82 Total: 6.82 kcal Total: -40.85 -6.95 -47.81 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. REAL300020218535.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 201.354 kcal (2) G-P(sol) polarization free energy of solvation -40.853 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 160.501 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.953 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.806 kcal (6) G-S(sol) free energy of system = (1) + (5) 153.548 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.29 seconds