Wall clock time and date at job start Mon Jan 13 2020 20:12:53 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 1.21282 * 1 3 3 C 1.50695 * 120.00558 * 2 1 4 4 C 1.53008 * 109.47043 * 0.02562 * 3 2 1 5 5 C 1.50703 * 109.47061 * 179.97438 * 4 3 2 6 6 C 1.38058 * 120.14234 * 264.97325 * 5 4 3 7 7 C 1.38390 * 120.05728 * 180.02562 * 6 5 4 8 8 C 1.38368 * 120.38210 * 359.97438 * 7 6 5 9 9 C 1.37977 * 120.07398 * 359.97438 * 8 7 6 10 10 C 1.39084 * 120.14257 * 85.00157 * 5 4 3 11 Xx 1.57028 * 132.97303 * 359.93134 * 10 5 4 12 11 O 1.42002 * 126.48160 * 0.07299 * 11 10 5 13 12 O 1.42109 * 107.04204 * 180.02562 * 11 10 5 14 13 C 1.42665 * 108.78355 * 359.97438 * 13 11 10 15 14 N 1.34780 * 119.99501 * 180.02562 * 2 1 3 16 15 C 1.47429 * 125.64737 * 180.02562 * 15 2 1 17 16 C 1.54902 * 104.83225 * 204.09423 * 16 15 2 18 17 C 1.55167 * 101.58222 * 322.98874 * 17 16 15 19 18 C 1.47019 * 125.64781 * 359.71633 * 15 2 1 20 19 H 1.08997 * 109.88789 * 59.56122 * 19 15 2 21 20 C 1.50700 * 109.88242 * 298.39074 * 19 15 2 22 21 N 1.32103 * 126.53648 * 314.68882 * 21 19 15 23 22 N 1.28940 * 107.64360 * 179.86904 * 22 21 19 24 23 N 1.28786 * 108.88974 * 0.39863 * 23 22 21 25 24 N 1.28940 * 108.89397 * 359.74926 * 24 23 22 26 25 H 1.08993 * 109.47552 * 240.00287 * 3 2 1 27 26 H 1.09000 * 109.47057 * 120.00168 * 3 2 1 28 27 H 1.09002 * 109.46951 * 59.99421 * 4 3 2 29 28 H 1.09000 * 109.46850 * 299.99706 * 4 3 2 30 29 H 1.08006 * 119.97431 * 0.03113 * 6 5 4 31 30 H 1.08000 * 119.81319 * 179.97438 * 7 6 5 32 31 H 1.07994 * 119.96741 * 180.02562 * 8 7 6 33 32 H 0.96700 * 114.00279 * 179.97438 * 12 11 10 34 33 H 1.09003 * 109.49759 * 119.98793 * 14 13 11 35 34 H 1.08996 * 109.50031 * 240.01652 * 14 13 11 36 35 H 1.09001 * 110.36201 * 322.93053 * 16 15 2 37 36 H 1.08996 * 110.36296 * 85.25118 * 16 15 2 38 37 H 1.08998 * 111.01100 * 81.06283 * 17 16 15 39 38 H 1.09001 * 111.00580 * 204.91626 * 17 16 15 40 39 H 1.08999 * 110.71787 * 153.86828 * 18 17 16 41 40 H 1.09003 * 110.71857 * 277.14379 * 18 17 16 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 1.9664 1.3050 0.0000 4 6 0.9722 2.4680 0.0006 5 6 1.7259 3.7731 0.0013 6 6 1.9820 4.4252 1.1909 7 6 2.6738 5.6238 1.1894 8 6 3.1134 6.1765 -0.0004 9 6 2.8642 5.5333 -1.1954 10 6 2.1658 4.3261 -1.1966 11 8 1.4194 2.6867 -3.1687 12 8 2.7016 4.8528 -3.4833 13 6 3.2024 5.8739 -2.6219 14 7 1.8866 -1.1673 -0.0005 15 6 3.3537 -1.3125 -0.0001 16 6 3.6140 -2.7114 -0.6122 17 6 2.4336 -3.5317 -0.0277 18 6 1.2803 -2.5066 0.0048 19 1 0.6505 -2.6320 -0.8760 20 6 0.4604 -2.6931 1.2554 21 7 0.8193 -2.3737 2.4860 22 7 -0.1550 -2.6860 3.2707 23 7 -1.1069 -3.1977 2.5703 24 7 -0.7519 -3.2123 1.3308 25 1 2.5930 1.3628 -0.8899 26 1 2.5931 1.3626 0.8900 27 1 0.3459 2.4101 0.8908 28 1 0.3453 2.4105 -0.8891 29 1 1.6423 3.9995 2.1236 30 1 2.8716 6.1307 2.1223 31 1 3.6530 7.1120 0.0062 32 1 1.4554 2.5806 -4.1291 33 1 4.2847 5.9434 -2.7309 34 1 2.7486 6.8287 -2.8873 35 1 3.8117 -0.5380 -0.6153 36 1 3.7391 -1.2664 1.0185 37 1 3.5647 -2.6771 -1.7005 38 1 4.5712 -3.1121 -0.2785 39 1 2.1883 -4.3714 -0.6779 40 1 2.6658 -3.8775 0.9796 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300019907051.mol2 41 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 20:12:53 Heat of formation + Delta-G solvation = 121.445409 kcal Electronic energy + Delta-G solvation = -28058.315964 eV Core-core repulsion = 23915.457028 eV Total energy + Delta-G solvation = -4142.858936 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.147 amu Computer time = 3.61 seconds Orbital eigenvalues (eV) -43.38423 -41.39560 -40.87616 -38.61803 -36.53442 -35.11244 -33.13824 -33.05057 -32.86665 -32.44089 -31.93547 -30.96905 -29.18790 -26.75230 -26.45245 -24.51962 -23.03453 -22.83508 -22.64783 -22.11004 -21.48277 -19.95244 -18.33981 -17.68877 -17.28840 -17.15019 -16.75191 -16.34555 -16.09343 -15.97068 -15.76106 -15.53993 -15.25192 -14.74013 -14.70758 -14.40143 -14.32421 -14.26376 -14.17012 -13.72857 -13.61799 -13.36257 -13.13223 -12.75436 -12.52674 -12.34722 -12.31659 -12.14000 -11.75213 -11.48507 -11.27809 -11.07988 -10.87220 -10.71387 -10.66276 -10.58517 -10.05206 -9.99255 -9.93140 -9.67804 -6.87004 -2.92317 -0.58765 -0.36984 1.54482 1.79496 2.04431 2.14096 2.33541 2.71597 2.94300 3.22895 3.41180 3.47326 3.54641 3.69391 3.73655 3.75889 3.87433 3.98403 4.05343 4.15844 4.19598 4.35178 4.38003 4.49834 4.52982 4.53539 4.61972 4.69701 4.77980 4.82259 4.85990 4.87299 4.94320 4.97762 5.05832 5.12906 5.27050 5.33193 5.41779 5.51350 5.64316 5.89798 6.29548 6.33599 6.53028 7.12517 9.01949 Molecular weight = 315.15amu Principal moments of inertia in cm(-1) A = 0.017204 B = 0.003698 C = 0.003411 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1627.177727 B = 7569.108760 C = 8207.853746 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.594 6.594 2 C 0.516 3.484 3 C -0.110 4.110 4 C -0.066 4.066 5 C -0.082 4.082 6 C -0.068 4.068 7 C -0.060 4.060 8 C -0.066 4.066 9 C -0.071 4.071 10 C 0.264 3.736 11 O -0.674 6.674 12 O -0.536 6.536 13 C 0.076 3.924 14 N -0.605 5.605 15 C 0.093 3.907 16 C -0.112 4.112 17 C -0.111 4.111 18 C 0.239 3.761 19 H 0.060 0.940 20 C 0.073 3.927 21 N -0.385 5.385 22 N -0.221 5.221 23 N -0.224 5.224 24 N -0.415 5.415 25 H 0.104 0.896 26 H 0.130 0.870 27 H 0.093 0.907 28 H 0.057 0.943 29 H 0.193 0.807 30 H 0.212 0.788 31 H 0.217 0.783 32 H 0.339 0.661 33 H 0.091 0.909 34 H 0.086 0.914 35 H 0.107 0.893 36 H 0.078 0.922 37 H 0.092 0.908 38 H 0.121 0.879 39 H 0.097 0.903 40 H 0.062 0.938 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.942 22.940 -2.143 30.472 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 -0.474 6.474 2 C 0.306 3.694 3 C -0.149 4.149 4 C -0.104 4.104 5 C -0.082 4.082 6 C -0.085 4.085 7 C -0.076 4.076 8 C -0.083 4.083 9 C -0.072 4.072 10 C 0.255 3.745 11 O -0.506 6.506 12 O -0.482 6.482 13 C -0.005 4.005 14 N -0.338 5.338 15 C -0.028 4.028 16 C -0.149 4.149 17 C -0.151 4.151 18 C 0.131 3.869 19 H 0.078 0.922 20 C -0.211 4.211 21 N -0.249 5.249 22 N -0.213 5.213 23 N -0.216 5.216 24 N -0.279 5.279 25 H 0.122 0.878 26 H 0.148 0.852 27 H 0.111 0.889 28 H 0.076 0.924 29 H 0.210 0.790 30 H 0.229 0.771 31 H 0.234 0.766 32 H 0.174 0.826 33 H 0.108 0.892 34 H 0.104 0.896 35 H 0.125 0.875 36 H 0.096 0.904 37 H 0.111 0.889 38 H 0.139 0.861 39 H 0.115 0.885 40 H 0.080 0.920 Dipole moment (debyes) X Y Z Total from point charges 18.563 22.800 -0.645 29.408 hybrid contribution -0.873 -1.060 -2.317 2.693 sum 17.691 21.741 -2.961 28.185 Atomic orbital electron populations 1.90716 1.16822 1.87908 1.51952 1.21043 0.87409 0.85971 0.74932 1.21547 0.98471 0.88641 1.06233 1.20278 0.96859 0.88838 1.04405 1.20715 1.00597 0.99348 0.87579 1.21847 0.98145 0.95330 0.93178 1.22218 0.91663 0.92840 1.00914 1.21738 0.99045 1.01461 0.86039 1.23056 0.96555 0.88408 0.99139 1.30285 1.06793 0.87235 0.50216 1.93477 1.82962 1.49973 1.24159 1.95049 1.78949 1.40569 1.33671 1.20964 1.00164 0.94489 0.84919 1.48585 1.09153 1.04050 1.72019 1.22697 0.77710 1.00047 1.02379 1.22811 0.98396 0.92392 1.01351 1.22611 0.93401 0.96804 1.02239 1.19461 0.93614 0.84391 0.89406 0.92159 1.26056 0.93631 1.05294 0.96144 1.74418 1.25234 1.24430 1.00809 1.77812 0.97958 1.17834 1.27670 1.77852 1.24758 1.21527 0.97464 1.74540 1.14264 1.24464 1.14612 0.87820 0.85202 0.88882 0.92407 0.79021 0.77091 0.76634 0.82596 0.89164 0.89643 0.87521 0.90414 0.88905 0.86096 0.88475 0.91964 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 54. 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 -0.59 -32.89 15.82 -3.04 -0.05 -32.94 16 2 C 0.52 22.18 7.63 87.65 0.67 22.85 16 3 C -0.11 -3.23 4.69 29.85 0.14 -3.09 16 4 C -0.07 -1.92 4.62 29.85 0.14 -1.78 16 5 C -0.08 -1.54 5.16 -19.70 -0.10 -1.64 16 6 C -0.07 -0.49 9.68 22.26 0.22 -0.27 16 7 C -0.06 0.03 10.04 22.34 0.22 0.26 16 8 C -0.07 -0.10 10.04 22.24 0.22 0.13 16 9 C -0.07 -0.96 6.31 -19.69 -0.12 -1.09 16 10 C 0.26 6.05 9.97 22.77 0.23 6.28 16 11 O -0.67 -29.38 17.75 -128.58 -2.28 -31.66 16 12 O -0.54 -19.19 15.05 -128.58 -1.94 -21.12 16 13 C 0.08 1.49 7.74 71.18 0.55 2.05 16 14 N -0.60 -23.96 3.06 -792.18 -2.42 -26.38 16 15 C 0.09 2.42 6.69 86.85 0.58 3.00 16 16 C -0.11 -2.50 7.09 31.99 0.23 -2.27 16 17 C -0.11 -3.74 6.48 31.79 0.21 -3.54 16 18 C 0.24 10.95 3.40 44.60 0.15 11.11 16 19 H 0.06 2.95 8.14 -2.39 -0.02 2.93 16 20 C 0.07 4.30 6.31 138.59 0.87 5.18 16 21 N -0.38 -23.77 12.43 -51.30 -0.64 -24.41 16 22 N -0.22 -14.76 13.47 37.02 0.50 -14.26 16 23 N -0.22 -15.44 13.47 37.02 0.50 -14.94 16 24 N -0.41 -27.65 12.43 -51.30 -0.64 -28.29 16 25 H 0.10 2.92 7.85 -2.39 -0.02 2.90 16 26 H 0.13 2.84 8.14 -2.39 -0.02 2.82 16 27 H 0.09 2.71 8.01 -2.39 -0.02 2.69 16 28 H 0.06 2.22 7.30 -2.39 -0.02 2.20 16 29 H 0.19 0.66 8.06 -2.91 -0.02 0.64 16 30 H 0.21 -2.02 8.06 -2.91 -0.02 -2.05 16 31 H 0.22 -1.64 8.06 -2.91 -0.02 -1.66 16 32 H 0.34 13.46 9.30 -74.06 -0.69 12.77 16 33 H 0.09 1.35 8.14 -2.39 -0.02 1.33 16 34 H 0.09 1.34 8.14 -2.39 -0.02 1.32 16 35 H 0.11 2.08 7.48 -2.39 -0.02 2.06 16 36 H 0.08 1.97 8.14 -2.39 -0.02 1.95 16 37 H 0.09 1.81 8.14 -2.39 -0.02 1.79 16 38 H 0.12 1.88 8.14 -2.39 -0.02 1.86 16 39 H 0.10 2.89 8.14 -2.39 -0.02 2.87 16 40 H 0.06 2.33 7.84 -2.39 -0.02 2.31 16 Total: -1.00 -114.35 346.39 -3.77 -118.11 By element: Atomic # 1 Polarization: 39.74 SS G_CDS: -1.01 Total: 38.74 kcal Atomic # 6 Polarization: 32.96 SS G_CDS: 4.20 Total: 37.16 kcal Atomic # 7 Polarization: -105.59 SS G_CDS: -2.70 Total: -108.29 kcal Atomic # 8 Polarization: -81.46 SS G_CDS: -4.27 Total: -85.73 kcal Total: -114.35 -3.77 -118.11 kcal The number of atoms in the molecule is 40 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. REAL300019907051.mol2 41 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 239.560 kcal (2) G-P(sol) polarization free energy of solvation -114.346 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 125.214 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.769 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.114 kcal (6) G-S(sol) free energy of system = (1) + (5) 121.445 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.61 seconds