Wall clock time and date at job start Mon Jan 13 2020 18:57:21 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21284 * 1 3 3 C 1.50704 * 119.99367 * 2 1 4 4 C 1.52992 * 109.47539 * 359.97438 * 3 2 1 5 5 C 1.50697 * 109.47332 * 179.97438 * 4 3 2 6 6 C 1.38062 * 120.14822 * 264.98183 * 5 4 3 7 7 C 1.38391 * 120.06193 * 180.02562 * 6 5 4 8 8 C 1.38369 * 120.37796 * 0.02562 * 7 6 5 9 9 C 1.38043 * 120.04981 * 359.94152 * 8 7 6 10 10 C 1.39096 * 120.14254 * 85.00367 * 5 4 3 11 Xx 1.57026 * 132.97228 * 359.95620 * 10 5 4 12 11 O 1.41999 * 126.47922 * 359.97438 * 11 10 5 13 12 O 1.42103 * 107.04226 * 180.02562 * 11 10 5 14 13 C 1.42669 * 108.78598 * 0.02562 * 13 11 10 15 14 N 1.34771 * 120.00268 * 179.97438 * 2 1 3 16 15 C 1.46928 * 120.63134 * 174.46529 * 15 2 1 17 16 C 1.53186 * 108.77765 * 126.36763 * 16 15 2 18 17 C 1.53049 * 109.30928 * 54.63708 * 17 16 15 19 18 C 1.53042 * 109.53870 * 298.63455 * 18 17 16 20 19 C 1.46920 * 120.63240 * 354.19298 * 15 2 1 21 20 C 1.53005 * 109.58536 * 353.41043 * 20 15 2 22 21 C 1.50701 * 109.47099 * 181.69500 * 21 20 15 23 22 N 1.32103 * 126.53895 * 274.74107 * 22 21 20 24 23 N 1.28939 * 107.64239 * 179.86954 * 23 22 21 25 24 N 1.28786 * 108.89210 * 0.40124 * 24 23 22 26 25 N 1.28937 * 108.89538 * 359.74878 * 25 24 23 27 26 H 1.09004 * 109.46431 * 239.99606 * 3 2 1 28 27 H 1.09000 * 109.46929 * 120.00411 * 3 2 1 29 28 H 1.08999 * 109.46880 * 59.99888 * 4 3 2 30 29 H 1.09000 * 109.47590 * 300.00305 * 4 3 2 31 30 H 1.08000 * 119.96943 * 0.03964 * 6 5 4 32 31 H 1.07996 * 119.81496 * 179.97438 * 7 6 5 33 32 H 1.08002 * 119.96362 * 179.97438 * 8 7 6 34 33 H 0.96702 * 114.00045 * 180.02562 * 12 11 10 35 34 H 1.08996 * 109.50428 * 119.98434 * 14 13 11 36 35 H 1.09005 * 109.49985 * 240.05843 * 14 13 11 37 36 H 1.08996 * 109.59183 * 246.16385 * 16 15 2 38 37 H 1.09003 * 109.58423 * 6.43991 * 16 15 2 39 38 H 1.09000 * 109.50027 * 174.58563 * 17 16 15 40 39 H 1.09000 * 109.50104 * 294.69389 * 17 16 15 41 40 H 1.08998 * 109.45912 * 58.65579 * 18 17 16 42 41 H 1.09002 * 109.45972 * 178.62858 * 18 17 16 43 42 H 1.08996 * 109.49442 * 181.31356 * 19 18 17 44 43 H 1.08997 * 109.49613 * 301.38324 * 19 18 17 45 44 H 1.08997 * 109.59379 * 113.83990 * 20 15 2 46 45 H 1.08998 * 109.47378 * 301.70098 * 21 20 15 47 46 H 1.08999 * 109.46889 * 61.70183 * 21 20 15 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3052 0.0000 4 6 0.9720 2.4680 -0.0006 5 6 1.7254 3.7732 0.0000 6 6 1.9807 4.4258 1.1895 7 6 2.6723 5.6246 1.1880 8 6 3.1117 6.1774 -0.0020 9 6 2.8625 5.5331 -1.1971 10 6 2.1662 4.3258 -1.1980 11 8 1.4222 2.6850 -3.1696 12 8 2.7033 4.8517 -3.4844 13 6 3.2049 5.8724 -2.6230 14 7 1.8868 -1.1671 0.0005 15 6 3.3508 -1.1862 -0.1214 16 6 3.9321 -1.9947 1.0427 17 6 3.2853 -3.3816 1.0684 18 6 1.7770 -3.2391 1.2848 19 6 1.1719 -2.4442 0.1290 20 6 -0.3079 -2.1775 0.4119 21 6 -1.0306 -3.4886 0.5845 22 7 -1.5355 -4.2409 -0.3769 23 7 -2.0679 -5.2768 0.1762 24 7 -1.9187 -5.1910 1.4525 25 7 -1.2850 -4.1020 1.7266 26 1 2.5929 1.3629 -0.8900 27 1 2.5929 1.3630 0.8900 28 1 0.3450 2.4104 0.8891 29 1 0.3456 2.4101 -0.8908 30 1 1.6407 4.0004 2.1221 31 1 2.8695 6.1319 2.1207 32 1 3.6504 7.1134 0.0046 33 1 1.4591 2.5784 -4.1301 34 1 4.2872 5.9411 -2.7319 35 1 2.7511 6.8274 -2.8878 36 1 3.6329 -1.6512 -1.0660 37 1 3.7336 -0.1662 -0.0877 38 1 5.0093 -2.0980 0.9119 39 1 3.7267 -1.4802 1.9814 40 1 3.4700 -3.8860 0.1199 41 1 3.7148 -3.9676 1.8810 42 1 1.3204 -4.2279 1.3263 43 1 1.5920 -2.7132 2.2215 44 1 1.2726 -3.0140 -0.7947 45 1 -0.4030 -1.5875 1.3234 46 1 -0.7443 -1.6293 -0.4230 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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=WATER REAL300020216281.mol2 47 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 18:57:21 Heat of formation + Delta-G solvation = 127.031912 kcal Electronic energy + Delta-G solvation = -32243.483594 eV Core-core repulsion = 27789.791669 eV Total energy + Delta-G solvation = -4453.691925 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.178 amu Computer time = 4.41 seconds Orbital eigenvalues (eV) -43.40613 -41.72173 -41.03199 -38.58769 -36.54246 -35.43199 -34.52861 -33.91016 -33.02471 -32.89598 -31.91849 -31.50070 -30.87006 -28.32463 -26.72099 -26.45794 -25.38230 -23.66016 -22.94233 -22.75748 -22.08257 -21.62162 -21.42772 -19.97292 -18.11712 -17.43575 -17.29630 -17.06283 -16.60553 -16.31629 -16.05317 -15.87994 -15.65754 -15.56120 -15.41196 -15.26024 -15.09981 -14.81314 -14.69199 -14.40049 -14.32370 -14.01483 -13.85141 -13.72060 -13.64716 -13.44950 -13.09830 -12.93884 -12.47111 -12.40125 -12.19087 -12.01851 -11.95588 -11.69652 -11.56326 -11.46434 -11.31401 -10.84172 -10.70800 -10.70314 -10.58061 -10.35656 -10.00144 -9.90616 -9.79597 -9.63927 -6.85085 -2.86455 -0.54571 -0.31906 1.59037 1.80686 2.08802 2.11600 2.19875 2.75599 2.98552 3.26451 3.45425 3.59844 3.65713 3.72714 3.81980 3.88000 3.93383 3.96328 4.00797 4.07126 4.19850 4.21407 4.31465 4.37171 4.43099 4.47013 4.49900 4.56401 4.59657 4.69210 4.70856 4.79906 4.85321 4.89995 4.94894 4.98846 5.01749 5.03875 5.05765 5.14661 5.16732 5.32318 5.37686 5.45452 5.54989 5.55920 5.63071 5.92132 6.27407 6.31716 6.43974 7.16883 9.00849 Molecular weight = 343.18amu Principal moments of inertia in cm(-1) A = 0.015375 B = 0.002769 C = 0.002678 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1820.713710 B =10111.278650 C =10453.084757 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.573 6.573 2 C 0.505 3.495 3 C -0.120 4.120 4 C -0.069 4.069 5 C -0.079 4.079 6 C -0.061 4.061 7 C -0.061 4.061 8 C -0.069 4.069 9 C -0.077 4.077 10 C 0.263 3.737 11 O -0.673 6.673 12 O -0.546 6.546 13 C 0.075 3.925 14 N -0.605 5.605 15 C 0.098 3.902 16 C -0.121 4.121 17 C -0.117 4.117 18 C -0.112 4.112 19 C 0.168 3.832 20 C 0.022 3.978 21 C 0.067 3.933 22 N -0.415 5.415 23 N -0.222 5.222 24 N -0.219 5.219 25 N -0.398 5.398 26 H 0.094 0.906 27 H 0.145 0.855 28 H 0.111 0.889 29 H 0.053 0.947 30 H 0.205 0.795 31 H 0.212 0.788 32 H 0.211 0.789 33 H 0.339 0.661 34 H 0.086 0.914 35 H 0.082 0.918 36 H 0.070 0.930 37 H 0.120 0.880 38 H 0.110 0.890 39 H 0.078 0.922 40 H 0.057 0.943 41 H 0.077 0.923 42 H 0.030 0.970 43 H 0.064 0.936 44 H 0.047 0.953 45 H 0.070 0.930 46 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 24.303 31.511 8.459 40.684 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 -0.453 6.453 2 C 0.295 3.705 3 C -0.159 4.159 4 C -0.107 4.107 5 C -0.080 4.080 6 C -0.078 4.078 7 C -0.078 4.078 8 C -0.086 4.086 9 C -0.077 4.077 10 C 0.255 3.745 11 O -0.504 6.504 12 O -0.493 6.493 13 C -0.006 4.006 14 N -0.338 5.338 15 C -0.023 4.023 16 C -0.159 4.159 17 C -0.155 4.155 18 C -0.150 4.150 19 C 0.063 3.937 20 C -0.019 4.019 21 C -0.216 4.216 22 N -0.279 5.279 23 N -0.214 5.214 24 N -0.212 5.212 25 N -0.262 5.262 26 H 0.112 0.888 27 H 0.163 0.837 28 H 0.129 0.871 29 H 0.072 0.928 30 H 0.222 0.778 31 H 0.229 0.771 32 H 0.228 0.772 33 H 0.173 0.827 34 H 0.103 0.897 35 H 0.099 0.901 36 H 0.088 0.912 37 H 0.138 0.862 38 H 0.128 0.872 39 H 0.097 0.903 40 H 0.076 0.924 41 H 0.096 0.904 42 H 0.049 0.951 43 H 0.082 0.918 44 H 0.066 0.934 45 H 0.089 0.911 46 H 0.096 0.904 Dipole moment (debyes) X Y Z Total from point charges 23.039 30.466 9.152 39.278 hybrid contribution -0.772 -0.783 -2.442 2.678 sum 22.268 29.683 6.709 37.709 Atomic orbital electron populations 1.90767 1.16035 1.87288 1.51203 1.21318 0.87904 0.86353 0.74955 1.21692 0.98704 0.88997 1.06523 1.20372 0.96903 0.88289 1.05143 1.20837 1.00355 0.99812 0.86968 1.21925 0.97681 0.94911 0.93284 1.22244 0.91748 0.93222 1.00560 1.21725 0.99274 1.01432 0.86219 1.22972 0.96934 0.88850 0.98961 1.30214 1.07150 0.87439 0.49719 1.93439 1.82883 1.49949 1.24149 1.95058 1.79544 1.40476 1.34189 1.20930 0.99907 0.94445 0.85316 1.48281 1.08856 1.04461 1.72232 1.22147 0.76740 1.03713 0.99675 1.21898 1.01322 0.94009 0.98670 1.21554 0.92547 0.99066 1.02301 1.21666 0.97483 0.98414 0.97473 1.20761 0.90336 0.84763 0.97884 1.20009 0.92732 0.86573 1.02560 1.26315 1.06265 1.01967 0.87093 1.74573 1.17400 1.03583 1.32349 1.77866 1.22365 1.18562 1.02605 1.77837 1.18404 1.14933 1.09978 1.74557 1.18497 1.04784 1.28354 0.88771 0.83709 0.87051 0.92785 0.77797 0.77118 0.77240 0.82658 0.89654 0.90094 0.91196 0.86195 0.87165 0.90285 0.92391 0.90415 0.95143 0.91753 0.93441 0.91115 0.90441 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 -0.57 -23.66 11.54 -3.04 -0.04 -23.69 16 2 C 0.50 15.71 7.53 87.66 0.66 16.37 16 3 C -0.12 -2.32 4.04 29.85 0.12 -2.19 16 4 C -0.07 -1.39 4.62 29.84 0.14 -1.25 16 5 C -0.08 -0.96 5.16 -19.70 -0.10 -1.06 16 6 C -0.06 -0.01 9.68 22.26 0.22 0.21 16 7 C -0.06 0.33 10.04 22.34 0.22 0.56 16 8 C -0.07 0.12 10.04 22.25 0.22 0.34 16 9 C -0.08 -0.83 6.31 -19.70 -0.12 -0.96 16 10 C 0.26 4.98 9.97 22.75 0.23 5.21 16 11 O -0.67 -27.71 17.75 -128.58 -2.28 -29.99 16 12 O -0.55 -18.95 15.05 -128.58 -1.94 -20.89 16 13 C 0.08 1.39 7.74 71.18 0.55 1.94 16 14 N -0.61 -18.22 2.98 -795.82 -2.37 -20.59 16 15 C 0.10 1.87 6.35 86.36 0.55 2.42 16 16 C -0.12 -1.98 6.08 30.67 0.19 -1.79 16 17 C -0.12 -2.95 5.89 30.62 0.18 -2.77 16 18 C -0.11 -4.13 4.96 30.53 0.15 -3.98 16 19 C 0.17 6.74 3.01 44.84 0.13 6.88 16 20 C 0.02 1.11 3.81 29.85 0.11 1.22 16 21 C 0.07 4.09 6.48 138.58 0.90 4.99 16 22 N -0.42 -27.60 12.43 -51.29 -0.64 -28.24 16 23 N -0.22 -15.25 13.47 37.02 0.50 -14.75 16 24 N -0.22 -14.85 13.47 37.02 0.50 -14.35 16 25 N -0.40 -25.45 12.17 -51.29 -0.62 -26.08 16 26 H 0.09 1.97 7.71 -2.39 -0.02 1.95 16 27 H 0.15 1.31 7.92 -2.39 -0.02 1.29 16 28 H 0.11 1.89 8.01 -2.39 -0.02 1.87 16 29 H 0.05 1.67 7.30 -2.39 -0.02 1.65 16 30 H 0.21 -1.22 8.06 -2.91 -0.02 -1.25 16 31 H 0.21 -3.03 8.06 -2.91 -0.02 -3.05 16 32 H 0.21 -2.03 8.06 -2.91 -0.02 -2.05 16 33 H 0.34 13.04 9.30 -74.06 -0.69 12.35 16 34 H 0.09 1.21 8.14 -2.39 -0.02 1.19 16 35 H 0.08 1.22 8.14 -2.38 -0.02 1.20 16 36 H 0.07 1.37 8.14 -2.39 -0.02 1.35 16 37 H 0.12 1.41 5.93 -2.39 -0.01 1.40 16 38 H 0.11 1.10 8.14 -2.39 -0.02 1.08 16 39 H 0.08 1.17 8.14 -2.39 -0.02 1.15 16 40 H 0.06 1.50 8.14 -2.39 -0.02 1.49 16 41 H 0.08 1.76 8.14 -2.39 -0.02 1.74 16 42 H 0.03 1.40 7.20 -2.39 -0.02 1.39 16 43 H 0.06 2.36 8.14 -2.39 -0.02 2.34 16 44 H 0.05 2.11 8.14 -2.39 -0.02 2.10 16 45 H 0.07 3.49 7.25 -2.39 -0.02 3.47 16 46 H 0.08 4.19 6.22 -2.39 -0.01 4.17 16 Total: -1.00 -112.03 374.85 -3.61 -115.64 By element: Atomic # 1 Polarization: 37.88 SS G_CDS: -1.07 Total: 36.81 kcal Atomic # 6 Polarization: 21.78 SS G_CDS: 4.35 Total: 26.13 kcal Atomic # 7 Polarization: -101.37 SS G_CDS: -2.63 Total: -104.00 kcal Atomic # 8 Polarization: -70.32 SS G_CDS: -4.25 Total: -74.57 kcal Total: -112.03 -3.61 -115.64 kcal The number of atoms in the molecule is 46 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. REAL300020216281.mol2 47 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 242.668 kcal (2) G-P(sol) polarization free energy of solvation -112.025 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 130.643 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.611 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.636 kcal (6) G-S(sol) free energy of system = (1) + (5) 127.032 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.41 seconds