Wall clock time and date at job start Mon Jan 13 2020 15:37:19 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 1.21519 * 1 3 3 C 1.48093 * 120.00126 * 2 1 4 4 C 1.39532 * 120.02351 * 39.75678 * 3 2 1 5 5 C 1.37874 * 119.97756 * 179.97438 * 4 3 2 6 6 C 1.39338 * 120.02528 * 0.02562 * 5 4 3 7 Xx 1.56994 * 119.97603 * 179.97438 * 6 5 4 8 7 O 1.41999 * 120.00257 * 359.97438 * 7 6 5 9 8 O 1.42003 * 119.99840 * 179.97438 * 7 6 5 10 9 C 1.39339 * 120.04549 * 359.97438 * 6 5 4 11 10 C 1.37881 * 120.02038 * 359.97438 * 10 6 5 12 11 N 1.34780 * 119.99945 * 180.02562 * 2 1 3 13 12 C 1.47076 * 120.87976 * 185.51045 * 12 2 1 14 13 C 1.53698 * 108.27828 * 128.75481 * 13 12 2 15 14 N 1.46897 * 109.25268 * 54.08295 * 14 13 12 16 15 C 1.46903 * 110.99883 * 172.60963 * 15 14 13 17 16 C 1.50695 * 109.47163 * 294.30103 * 16 15 14 18 17 N 1.32101 * 126.53680 * 269.68791 * 17 16 15 19 18 N 1.28946 * 107.64499 * 179.87063 * 18 17 16 20 19 N 1.28787 * 108.88848 * 0.39815 * 19 18 17 21 20 N 1.28945 * 108.89246 * 359.75085 * 20 19 18 22 21 C 1.46899 * 111.27278 * 296.75495 * 15 14 13 23 22 C 1.47078 * 120.88235 * 5.79094 * 12 2 1 24 23 H 1.08004 * 120.00653 * 0.28487 * 4 3 2 25 24 H 1.08002 * 119.98845 * 180.02562 * 5 4 3 26 25 H 0.96698 * 114.00202 * 179.97438 * 8 7 6 27 26 H 0.96698 * 113.99720 * 179.97438 * 9 7 6 28 27 H 1.07993 * 119.99057 * 179.97438 * 10 6 5 29 28 H 1.07996 * 120.00741 * 180.02562 * 11 10 6 30 29 H 1.08999 * 109.63297 * 248.52173 * 13 12 2 31 30 H 1.09001 * 109.63256 * 9.10744 * 13 12 2 32 31 H 1.09005 * 109.64829 * 294.08335 * 14 13 12 33 32 H 1.08993 * 109.44555 * 173.95850 * 14 13 12 34 33 H 1.08997 * 109.47264 * 54.30045 * 16 15 14 35 34 H 1.08999 * 109.47144 * 174.30060 * 16 15 14 36 35 H 1.08997 * 109.49231 * 303.15282 * 22 15 14 37 36 H 1.08996 * 109.50002 * 183.06343 * 22 15 14 38 37 H 1.09000 * 109.62876 * 350.89637 * 23 12 2 39 38 H 1.09000 * 109.63088 * 111.28421 * 23 12 2 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 1.2152 0.0000 0.0000 3 6 1.9557 1.2825 0.0000 4 6 1.5005 2.3515 0.7726 5 6 2.1909 3.5449 0.7723 6 6 3.3426 3.6839 0.0004 7 8 3.6635 6.1313 0.7865 8 8 5.3016 5.1856 -0.7855 9 6 3.7981 2.6171 -0.7715 10 6 3.1097 1.4224 -0.7718 11 7 1.8891 -1.1672 -0.0005 12 6 3.3546 -1.1928 0.1207 13 6 3.7281 -2.1687 1.2478 14 7 3.1043 -3.4726 0.9861 15 6 3.5753 -4.4831 1.9427 16 6 5.0460 -4.7314 1.7276 17 7 5.5822 -5.6319 0.9234 18 7 6.8638 -5.5279 1.0193 19 7 7.1445 -4.5970 1.8639 20 7 6.0449 -4.0940 2.3116 21 6 1.6386 -3.3751 1.0026 22 6 1.1790 -2.4489 -0.1285 23 1 0.6104 2.2424 1.3745 24 1 1.8389 4.3723 1.3706 25 1 4.2119 6.9252 0.7223 26 1 5.7149 6.0574 -0.7212 27 1 4.6905 2.7259 -1.3697 28 1 3.4631 0.5955 -1.3698 29 1 3.7940 -1.5283 -0.8187 30 1 3.7195 -0.1947 0.3630 31 1 3.3722 -1.7801 2.2020 32 1 4.8113 -2.2844 1.2834 33 1 3.4122 -4.1250 2.9592 34 1 3.0242 -5.4112 1.7916 35 1 1.3118 -2.9696 1.9601 36 1 1.2064 -4.3655 0.8598 37 1 0.1047 -2.2815 -0.0510 38 1 1.4105 -2.9011 -1.0928 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300019950706.mol2 39 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 15:37:19 Heat of formation + Delta-G solvation = 146.289084 kcal Electronic energy + Delta-G solvation = -26334.531334 eV Core-core repulsion = 22255.549930 eV Total energy + Delta-G solvation = -4078.981404 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.142 amu Computer time = 0.29 seconds Orbital eigenvalues (eV) -43.30100 -42.05242 -40.23867 -39.02967 -36.11376 -33.42271 -33.18985 -32.87031 -32.81489 -32.59845 -32.09712 -31.74689 -29.15770 -26.21995 -25.16527 -24.47961 -24.08143 -22.86497 -22.32944 -21.48001 -20.62826 -18.80894 -17.79587 -17.01115 -16.72252 -16.63274 -16.47641 -16.19410 -16.14960 -15.95299 -15.59960 -15.39258 -15.31718 -15.08075 -14.89477 -14.73210 -14.55032 -14.26067 -13.77216 -13.44912 -13.11464 -12.85330 -12.53025 -12.29951 -12.25872 -12.01842 -11.40503 -11.33097 -11.26819 -11.17889 -10.87307 -10.76743 -10.62248 -10.59798 -10.23057 -9.98095 -9.95473 -9.27239 -6.61433 -3.02767 -1.05111 -0.49412 1.21284 1.58939 1.96599 2.11212 2.21194 2.72179 2.90097 3.03899 3.08236 3.34519 3.36955 3.69020 3.75700 3.95116 4.08112 4.09837 4.17017 4.22932 4.25011 4.38233 4.39454 4.45040 4.51175 4.57865 4.69135 4.70139 4.80920 4.83770 4.88594 5.02362 5.24431 5.38447 5.70024 5.84536 5.97826 6.11958 6.19951 6.36849 6.37818 6.56006 6.78337 9.09807 Molecular weight = 304.14amu Principal moments of inertia in cm(-1) A = 0.014878 B = 0.003846 C = 0.003224 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1881.517069 B = 7278.135975 C = 8682.396371 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.549 6.549 2 C 0.571 3.429 3 C -0.115 4.115 4 C 0.000 4.000 5 C -0.098 4.098 6 C 0.342 3.658 7 O -0.733 6.733 8 O -0.734 6.734 9 C -0.102 4.102 10 C -0.026 4.026 11 N -0.597 5.597 12 C 0.109 3.891 13 C 0.044 3.956 14 N -0.541 5.541 15 C 0.179 3.821 16 C 0.074 3.926 17 N -0.397 5.397 18 N -0.224 5.224 19 N -0.222 5.222 20 N -0.401 5.401 21 C 0.045 3.955 22 C 0.122 3.878 23 H 0.202 0.798 24 H 0.191 0.809 25 H 0.336 0.664 26 H 0.336 0.664 27 H 0.189 0.811 28 H 0.201 0.799 29 H 0.092 0.908 30 H 0.115 0.885 31 H 0.041 0.959 32 H 0.062 0.938 33 H 0.050 0.950 34 H 0.097 0.903 35 H 0.043 0.957 36 H 0.105 0.895 37 H 0.107 0.893 38 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -17.433 11.769 -3.564 21.333 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 -0.428 6.428 2 C 0.359 3.641 3 C -0.118 4.118 4 C -0.018 4.018 5 C -0.116 4.116 6 C 0.336 3.664 7 O -0.564 6.564 8 O -0.565 6.565 9 C -0.119 4.119 10 C -0.044 4.044 11 N -0.329 5.329 12 C -0.014 4.014 13 C -0.085 4.085 14 N -0.267 5.267 15 C 0.049 3.951 16 C -0.210 4.210 17 N -0.261 5.261 18 N -0.216 5.216 19 N -0.214 5.214 20 N -0.266 5.266 21 C -0.083 4.083 22 C 0.000 4.000 23 H 0.219 0.781 24 H 0.208 0.792 25 H 0.171 0.829 26 H 0.171 0.829 27 H 0.205 0.795 28 H 0.218 0.782 29 H 0.110 0.890 30 H 0.133 0.867 31 H 0.059 0.941 32 H 0.080 0.920 33 H 0.068 0.932 34 H 0.115 0.885 35 H 0.061 0.939 36 H 0.123 0.877 37 H 0.125 0.875 38 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges -17.623 10.059 -4.181 20.718 hybrid contribution 0.963 2.355 1.043 2.750 sum -16.660 12.414 -3.138 21.012 Atomic orbital electron populations 1.90837 1.13788 1.87049 1.51133 1.17983 0.86514 0.83096 0.76550 1.20463 0.96294 0.95457 0.99621 1.21494 0.98545 0.85118 0.96625 1.21809 0.90437 0.99897 0.99414 1.28914 0.83584 0.51194 1.02741 1.93426 1.52102 1.35575 1.75319 1.93435 1.55904 1.31884 1.75314 1.21777 1.04226 0.86298 0.99621 1.21829 0.91185 0.93550 0.97802 1.48166 1.08038 1.06148 1.70537 1.22398 0.78745 1.00567 0.99646 1.22474 0.99822 0.88969 0.97241 1.61765 1.07333 1.06430 1.51162 1.19824 0.85243 0.96306 0.93730 1.25873 0.98744 0.97070 0.99278 1.74569 1.02229 1.25013 1.24338 1.77936 1.07794 1.17627 1.18199 1.77907 1.21888 1.09724 1.11871 1.74556 0.96281 1.28287 1.27437 1.22554 0.86039 1.01613 0.98134 1.21846 0.97919 0.81016 0.99223 0.78090 0.79172 0.82886 0.82915 0.79451 0.78244 0.88994 0.86739 0.94089 0.91963 0.93189 0.88492 0.93915 0.87656 0.87496 0.89394 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.55 -11.50 16.37 -3.77 -0.06 -11.56 16 2 C 0.57 8.70 7.34 86.86 0.64 9.34 16 3 C -0.12 -1.16 5.15 -20.04 -0.10 -1.26 16 4 C 0.00 0.00 9.62 22.50 0.22 0.22 16 5 C -0.10 -1.08 9.74 22.45 0.22 -0.86 16 6 C 0.34 5.95 9.79 22.80 0.22 6.17 16 7 O -0.73 -24.58 17.23 -127.47 -2.20 -26.78 16 8 O -0.73 -25.31 17.23 -127.47 -2.20 -27.51 16 9 C -0.10 -1.21 9.74 22.45 0.22 -0.99 16 10 C -0.03 -0.21 7.39 22.50 0.17 -0.04 16 11 N -0.60 -9.57 3.00 -820.18 -2.46 -12.03 16 12 C 0.11 1.88 5.02 86.50 0.43 2.31 16 13 C 0.04 1.19 5.49 86.54 0.47 1.67 16 14 N -0.54 -15.63 4.62 -898.90 -4.15 -19.78 16 15 C 0.18 6.42 5.59 85.55 0.48 6.90 16 16 C 0.07 3.69 6.97 138.58 0.97 4.66 16 17 N -0.40 -22.55 12.43 -51.30 -0.64 -23.19 16 18 N -0.22 -13.66 13.47 37.02 0.50 -13.16 16 19 N -0.22 -13.45 13.47 37.02 0.50 -12.95 16 20 N -0.40 -22.15 11.52 -51.30 -0.59 -22.75 16 21 C 0.04 0.88 5.62 86.38 0.49 1.37 16 22 C 0.12 2.02 6.61 86.35 0.57 2.59 16 23 H 0.20 0.75 8.06 -2.91 -0.02 0.73 16 24 H 0.19 1.97 7.75 -2.91 -0.02 1.95 16 25 H 0.34 9.87 8.90 -74.06 -0.66 9.21 16 26 H 0.34 10.13 8.90 -74.06 -0.66 9.47 16 27 H 0.19 2.28 7.75 -2.91 -0.02 2.25 16 28 H 0.20 0.82 6.48 -2.91 -0.02 0.80 16 29 H 0.09 1.57 8.05 -2.39 -0.02 1.55 16 30 H 0.11 1.38 4.89 -2.39 -0.01 1.37 16 31 H 0.04 1.07 8.14 -2.38 -0.02 1.05 16 32 H 0.06 2.28 6.38 -2.39 -0.02 2.26 16 33 H 0.05 1.69 8.12 -2.39 -0.02 1.67 16 34 H 0.10 3.16 7.97 -2.39 -0.02 3.14 16 35 H 0.04 0.83 8.14 -2.39 -0.02 0.81 16 36 H 0.11 1.82 7.99 -2.39 -0.02 1.80 16 37 H 0.11 1.66 7.04 -2.39 -0.02 1.65 16 38 H 0.09 1.42 8.14 -2.39 -0.02 1.40 16 Total: -1.00 -88.64 326.13 -7.90 -96.54 By element: Atomic # 1 Polarization: 42.69 SS G_CDS: -1.59 Total: 41.11 kcal Atomic # 6 Polarization: 27.08 SS G_CDS: 4.99 Total: 32.07 kcal Atomic # 7 Polarization: -97.02 SS G_CDS: -6.85 Total: -103.87 kcal Atomic # 8 Polarization: -61.39 SS G_CDS: -4.45 Total: -65.84 kcal Total: -88.64 -7.90 -96.54 kcal The number of atoms in the molecule is 38 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. REAL300019950706.mol2 39 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 242.829 kcal (2) G-P(sol) polarization free energy of solvation -88.642 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.187 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.898 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -96.540 kcal (6) G-S(sol) free energy of system = (1) + (5) 146.289 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.29 seconds