Wall clock time and date at job start Mon Jan 13 2020 18:33:52 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 1.21525 * 1 3 3 C 1.48096 * 119.99715 * 2 1 4 4 C 1.39538 * 120.01937 * 144.43708 * 3 2 1 5 5 C 1.37874 * 119.97542 * 179.72047 * 4 3 2 6 6 C 1.39341 * 120.02307 * 0.55652 * 5 4 3 7 Xx 1.57000 * 119.97509 * 179.74483 * 6 5 4 8 7 O 1.42003 * 119.99623 * 179.97438 * 7 6 5 9 8 O 1.41995 * 120.00511 * 359.97199 * 7 6 5 10 9 C 1.39338 * 120.04322 * 359.71709 * 6 5 4 11 10 C 1.37877 * 120.02835 * 0.02562 * 10 6 5 12 11 N 1.34773 * 120.00204 * 180.02562 * 2 1 3 13 12 C 1.46933 * 120.62989 * 354.39150 * 12 2 1 14 13 C 1.53197 * 108.77543 * 126.36789 * 13 12 2 15 14 C 1.53041 * 109.31262 * 54.63596 * 14 13 12 16 15 C 1.50697 * 109.45830 * 178.62599 * 15 14 13 17 16 N 1.32099 * 126.53616 * 59.71376 * 16 15 14 18 17 N 1.28939 * 107.64532 * 179.86665 * 17 16 15 19 18 N 1.28783 * 108.89194 * 0.40413 * 18 17 16 20 19 N 1.28948 * 108.89353 * 359.74338 * 19 18 17 21 20 C 1.53043 * 109.52490 * 298.64147 * 15 14 13 22 21 C 1.46927 * 120.63108 * 174.36360 * 12 2 1 23 22 H 1.07999 * 120.00761 * 359.97438 * 4 3 2 24 23 H 1.07997 * 119.98958 * 180.26987 * 5 4 3 25 24 H 0.96701 * 114.00004 * 179.97438 * 8 7 6 26 25 H 0.96692 * 114.00040 * 180.02562 * 9 7 6 27 26 H 1.08005 * 119.98529 * 179.97438 * 10 6 5 28 27 H 1.07994 * 120.01575 * 180.02562 * 11 10 6 29 28 H 1.08997 * 109.58286 * 6.58026 * 13 12 2 30 29 H 1.08997 * 109.70250 * 246.22380 * 13 12 2 31 30 H 1.08994 * 109.49650 * 294.68417 * 14 13 12 32 31 H 1.09001 * 109.51791 * 174.60020 * 14 13 12 33 32 H 1.08999 * 109.45869 * 58.65312 * 15 14 13 34 33 H 1.08996 * 109.49363 * 181.31057 * 21 15 14 35 34 H 1.09003 * 109.49855 * 301.40585 * 21 15 14 36 35 H 1.08992 * 109.58993 * 353.41941 * 22 12 2 37 36 H 1.09003 * 109.58358 * 113.70443 * 22 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 1.2153 0.0000 0.0000 3 6 1.9557 1.2826 0.0000 4 6 3.1559 1.3958 0.7027 5 6 3.8474 2.5886 0.6973 6 6 3.3423 3.6842 0.0001 7 8 3.6135 6.1603 -0.7111 8 8 5.3518 5.1567 0.7102 9 6 2.1410 3.5738 -0.6972 10 6 1.4505 2.3804 -0.6975 11 7 1.8892 -1.1671 -0.0005 12 6 1.1738 -2.4447 0.1225 13 6 1.5826 -3.3528 -1.0416 14 6 3.1070 -3.4860 -1.0685 15 6 3.5108 -4.4058 -2.1918 16 7 3.2595 -4.2345 -3.4773 17 7 3.7706 -5.2338 -4.1120 18 7 4.3254 -6.0273 -3.2629 19 7 4.1787 -5.5399 -2.0781 20 6 3.7371 -2.1084 -1.2858 21 6 3.3531 -1.1863 -0.1247 22 1 3.5450 0.5481 1.2471 23 1 4.7785 2.6752 1.2375 24 1 4.1658 6.9519 -0.6526 25 1 5.7612 6.0307 0.6518 26 1 1.7501 4.4237 -1.2369 27 1 0.5197 2.2949 -1.2383 28 1 0.0991 -2.2665 0.0870 29 1 1.4341 -2.9221 1.0671 30 1 1.2389 -2.9181 -1.9802 31 1 1.1336 -4.3373 -0.9106 32 1 3.4522 -3.8977 -0.1201 33 1 4.8218 -2.2071 -1.3280 34 1 3.3731 -1.6854 -2.2221 35 1 3.7162 -0.1780 -0.3233 36 1 3.7934 -1.5576 0.8007 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300020185608.mol2 37 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 18:33:52 Heat of formation + Delta-G solvation = 124.592957 kcal Electronic energy + Delta-G solvation = -24246.923864 eV Core-core repulsion = 20387.965175 eV Total energy + Delta-G solvation = -3858.958689 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.131 amu Computer time = 2.59 seconds Orbital eigenvalues (eV) -43.34569 -42.03167 -40.09665 -38.58376 -35.01361 -33.24032 -33.10401 -32.83841 -32.75747 -32.55895 -31.65266 -30.91411 -26.97266 -24.88070 -24.52965 -23.79481 -23.10755 -22.44815 -21.40881 -20.38260 -18.68946 -17.68726 -16.87594 -16.58102 -16.35879 -16.25235 -16.11841 -16.08152 -15.57042 -15.32727 -15.06066 -14.87418 -14.78638 -14.64387 -14.32915 -14.23314 -13.97188 -13.28293 -12.85667 -12.60389 -12.46068 -12.22312 -11.82452 -11.54237 -11.35497 -11.27740 -11.22991 -11.14944 -10.83063 -10.67521 -10.65352 -10.62453 -10.19613 -9.84788 -9.78631 -6.58236 -2.98475 -1.01134 -0.44517 1.27568 1.66960 2.08869 2.16977 2.24738 2.77121 2.99174 3.08724 3.39339 3.41628 3.58326 3.74159 3.93151 4.06980 4.13662 4.18113 4.31855 4.37295 4.41939 4.49344 4.50982 4.62726 4.69550 4.73528 4.78374 4.84741 4.88931 4.98152 5.18031 5.24999 5.42572 5.60223 5.66969 6.04058 6.20658 6.35057 6.40559 6.58801 6.87014 9.07286 Molecular weight = 289.13amu Principal moments of inertia in cm(-1) A = 0.021263 B = 0.003839 C = 0.003541 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1316.508647 B = 7292.067544 C = 7905.883056 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.557 6.557 2 C 0.566 3.434 3 C -0.115 4.115 4 C -0.023 4.023 5 C -0.098 4.098 6 C 0.342 3.658 7 O -0.740 6.740 8 O -0.728 6.728 9 C -0.103 4.103 10 C -0.005 4.005 11 N -0.595 5.595 12 C 0.126 3.874 13 C -0.113 4.113 14 C 0.026 3.974 15 C 0.072 3.928 16 N -0.404 5.404 17 N -0.227 5.227 18 N -0.226 5.226 19 N -0.413 5.413 20 C -0.117 4.117 21 C 0.097 3.903 22 H 0.218 0.782 23 H 0.196 0.804 24 H 0.334 0.666 25 H 0.336 0.664 26 H 0.186 0.814 27 H 0.193 0.807 28 H 0.092 0.908 29 H 0.106 0.894 30 H 0.046 0.954 31 H 0.062 0.938 32 H 0.098 0.902 33 H 0.074 0.926 34 H 0.051 0.949 35 H 0.120 0.880 36 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.982 15.057 14.402 21.423 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 -0.437 6.437 2 C 0.354 3.646 3 C -0.118 4.118 4 C -0.040 4.040 5 C -0.115 4.115 6 C 0.336 3.664 7 O -0.572 6.572 8 O -0.560 6.560 9 C -0.121 4.121 10 C -0.023 4.023 11 N -0.326 5.326 12 C 0.004 3.996 13 C -0.152 4.152 14 C 0.005 3.995 15 C -0.211 4.211 16 N -0.268 5.268 17 N -0.219 5.219 18 N -0.217 5.217 19 N -0.277 5.277 20 C -0.157 4.157 21 C -0.025 4.025 22 H 0.234 0.766 23 H 0.213 0.787 24 H 0.169 0.831 25 H 0.171 0.829 26 H 0.203 0.797 27 H 0.210 0.790 28 H 0.110 0.890 29 H 0.124 0.876 30 H 0.065 0.935 31 H 0.081 0.919 32 H 0.116 0.884 33 H 0.092 0.908 34 H 0.069 0.931 35 H 0.137 0.863 36 H 0.140 0.860 Dipole moment (debyes) X Y Z Total from point charges -6.082 12.987 13.558 19.735 hybrid contribution 1.148 2.225 -0.256 2.517 sum -4.934 15.212 13.302 20.801 Atomic orbital electron populations 1.90838 1.14353 1.87178 1.51292 1.18081 0.86544 0.83394 0.76560 1.20446 0.96299 0.94849 1.00169 1.22063 0.90790 0.94019 0.97122 1.21878 1.04737 0.85448 0.99440 1.28963 0.82893 0.50854 1.03738 1.93438 1.48949 1.34674 1.80103 1.93421 1.52334 1.30652 1.79598 1.21737 0.90416 1.00120 0.99779 1.21441 0.99195 0.85339 0.96306 1.48112 1.08615 1.05584 1.70283 1.21663 0.98040 0.81683 0.98232 1.21778 0.94427 0.99855 0.99172 1.19296 0.95481 0.92146 0.92608 1.26274 1.03511 0.96880 0.94446 1.74525 1.24571 1.21980 1.05676 1.77912 1.14860 1.01267 1.27848 1.77898 1.22705 1.26040 0.95106 1.74575 1.22052 1.11688 1.19345 1.21829 1.00879 0.93623 0.99330 1.22589 0.78176 1.01949 0.99737 0.76573 0.78696 0.83062 0.82867 0.79688 0.78973 0.88991 0.87598 0.93467 0.91928 0.88424 0.90773 0.93050 0.86261 0.85956 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 -0.56 -13.15 16.24 -3.80 -0.06 -13.22 16 2 C 0.57 9.15 7.39 86.86 0.64 9.79 16 3 C -0.11 -1.10 5.30 -20.04 -0.11 -1.21 16 4 C -0.02 -0.10 7.34 22.50 0.17 0.06 16 5 C -0.10 -0.84 9.74 22.45 0.22 -0.62 16 6 C 0.34 5.48 9.79 22.80 0.22 5.71 16 7 O -0.74 -24.69 17.23 -127.47 -2.20 -26.88 16 8 O -0.73 -23.41 17.23 -127.47 -2.20 -25.61 16 9 C -0.10 -1.18 9.74 22.45 0.22 -0.96 16 10 C 0.00 -0.04 9.60 22.50 0.22 0.17 16 11 N -0.59 -9.31 2.97 -822.07 -2.44 -11.75 16 12 C 0.13 2.38 6.44 86.36 0.56 2.94 16 13 C -0.11 -3.26 5.34 30.67 0.16 -3.10 16 14 C 0.03 0.86 2.62 -11.51 -0.03 0.83 16 15 C 0.07 3.59 6.87 138.58 0.95 4.54 16 16 N -0.40 -22.85 12.43 -51.30 -0.64 -23.48 16 17 N -0.23 -14.08 13.47 37.02 0.50 -13.58 16 18 N -0.23 -14.00 13.47 37.02 0.50 -13.50 16 19 N -0.41 -23.49 12.43 -51.30 -0.64 -24.13 16 20 C -0.12 -2.93 5.34 30.66 0.16 -2.76 16 21 C 0.10 1.15 4.78 86.35 0.41 1.56 16 22 H 0.22 -0.44 6.05 -2.91 -0.02 -0.46 16 23 H 0.20 1.45 7.75 -2.91 -0.02 1.42 16 24 H 0.33 9.73 8.90 -74.06 -0.66 9.07 16 25 H 0.34 9.47 8.90 -74.06 -0.66 8.81 16 26 H 0.19 2.15 7.75 -2.91 -0.02 2.13 16 27 H 0.19 1.30 8.00 -2.91 -0.02 1.28 16 28 H 0.09 1.89 7.00 -2.39 -0.02 1.87 16 29 H 0.11 1.44 8.14 -2.39 -0.02 1.42 16 30 H 0.05 1.61 8.14 -2.39 -0.02 1.59 16 31 H 0.06 1.94 8.14 -2.39 -0.02 1.92 16 32 H 0.10 2.82 8.14 -2.39 -0.02 2.80 16 33 H 0.07 1.92 8.14 -2.39 -0.02 1.90 16 34 H 0.05 1.54 8.14 -2.39 -0.02 1.52 16 35 H 0.12 0.76 4.45 -2.39 -0.01 0.75 16 36 H 0.12 0.64 8.05 -2.39 -0.02 0.62 16 Total: -1.00 -93.60 311.45 -4.95 -98.55 By element: Atomic # 1 Polarization: 38.21 SS G_CDS: -1.57 Total: 36.64 kcal Atomic # 6 Polarization: 13.17 SS G_CDS: 3.80 Total: 16.96 kcal Atomic # 7 Polarization: -83.73 SS G_CDS: -2.72 Total: -86.45 kcal Atomic # 8 Polarization: -61.25 SS G_CDS: -4.45 Total: -65.71 kcal Total: -93.60 -4.95 -98.55 kcal The number of atoms in the molecule is 36 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. REAL300020185608.mol2 37 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 223.141 kcal (2) G-P(sol) polarization free energy of solvation -93.601 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 129.540 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.947 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.548 kcal (6) G-S(sol) free energy of system = (1) + (5) 124.593 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.59 seconds