Wall clock time and date at job start Mon Jan 13 2020 22:13:07 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 1.22592 * 1 3 3 O 1.22594 * 120.00614 * 2 1 4 4 C 1.40896 * 119.99893 * 180.02562 * 2 1 3 5 5 C 1.35937 * 119.99554 * 359.97438 * 4 2 1 6 6 C 1.41501 * 120.00010 * 180.02562 * 5 4 2 7 7 C 1.36623 * 125.70006 * 180.27156 * 6 5 4 8 8 C 1.41582 * 106.59050 * 180.14181 * 7 6 5 9 9 C 1.47508 * 126.74874 * 179.87799 * 8 7 6 10 10 O 1.21591 * 120.00485 * 42.61131 * 9 8 7 11 11 N 1.34779 * 119.99984 * 222.61287 * 9 8 7 12 12 C 1.46928 * 120.62609 * 356.30217 * 11 9 8 13 13 C 1.53192 * 108.77703 * 126.39333 * 12 11 9 14 14 C 1.53038 * 109.31771 * 54.62895 * 13 12 11 15 15 C 1.53046 * 109.53672 * 298.63904 * 14 13 12 16 16 C 1.52999 * 109.49510 * 181.31114 * 15 14 13 17 Xx 1.57002 * 109.46857 * 175.16106 * 16 15 14 18 17 O 1.42000 * 120.00149 * 150.00373 * 17 16 15 19 18 O 1.42004 * 120.00235 * 330.00479 * 17 16 15 20 19 C 1.46918 * 120.63368 * 176.29587 * 11 9 8 21 20 C 1.37927 * 106.50025 * 359.61074 * 8 7 6 22 21 O 1.33566 * 108.42027 * 0.24206 * 21 8 7 23 22 H 1.07992 * 120.00157 * 180.02562 * 4 2 1 24 23 H 1.08003 * 120.00744 * 359.97438 * 5 4 2 25 24 H 1.07999 * 126.70627 * 359.97438 * 7 6 5 26 25 H 1.08996 * 109.59124 * 6.60036 * 12 11 9 27 26 H 1.09000 * 109.69874 * 246.24345 * 12 11 9 28 27 H 1.09002 * 109.49626 * 294.67961 * 13 12 11 29 28 H 1.08994 * 109.50051 * 174.58367 * 13 12 11 30 29 H 1.09001 * 109.46592 * 178.61858 * 14 13 12 31 30 H 1.09006 * 109.44797 * 58.64946 * 14 13 12 32 31 H 1.09001 * 109.52358 * 301.39772 * 15 14 13 33 32 H 1.08997 * 109.47714 * 295.15689 * 16 15 14 34 33 H 1.08998 * 109.47091 * 55.16543 * 16 15 14 35 34 H 0.96701 * 114.00069 * 180.02562 * 18 17 16 36 35 H 0.96698 * 114.00342 * 180.02562 * 19 17 16 37 36 H 1.09000 * 109.58956 * 113.82252 * 20 11 9 38 37 H 1.09000 * 109.58896 * 353.40145 * 20 11 9 39 38 H 1.07995 * 125.78603 * 180.24455 * 21 8 7 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 1.2259 0.0000 0.0000 3 8 1.8390 1.0616 0.0000 4 6 1.9304 -1.2202 -0.0005 5 6 1.2506 -2.3974 -0.0005 6 6 1.9580 -3.6229 -0.0005 7 6 1.3956 -4.8680 -0.0058 8 6 2.4658 -5.7950 -0.0002 9 6 2.3591 -7.2662 -0.0004 10 8 1.5458 -7.8168 -0.7172 11 7 3.1632 -8.0002 0.7941 12 6 4.2051 -7.3556 1.6050 13 6 4.0313 -7.7871 3.0646 14 6 4.0289 -9.3154 3.1438 15 6 2.8540 -9.8680 2.3336 16 6 2.8332 -11.3942 2.4402 17 8 1.5902 -13.2385 1.1119 18 8 0.3745 -11.1706 1.6553 19 6 3.0145 -9.4601 0.8657 20 6 3.6278 -5.0518 -0.0008 21 8 3.3005 -3.7568 -0.0010 22 1 3.0103 -1.2203 -0.0001 23 1 0.1706 -2.3974 0.0003 24 1 0.3408 -5.0999 -0.0103 25 1 4.1085 -6.2725 1.5302 26 1 5.1891 -7.6602 1.2487 27 1 3.0866 -7.4015 3.4480 28 1 4.8543 -7.3932 3.6609 29 1 3.9300 -9.6251 4.1843 30 1 4.9638 -9.7014 2.7374 31 1 1.9201 -9.4632 2.7236 32 1 3.7278 -11.8035 1.9709 33 1 2.8085 -11.6847 3.4904 34 1 0.7597 -13.4952 0.6883 35 1 -0.3563 -11.5976 1.1877 36 1 3.9005 -9.9386 0.4483 37 1 2.1324 -9.7656 0.3030 38 1 4.6318 -5.4495 -0.0012 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850759.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 22:13:07 Heat of formation + Delta-G solvation = -92.902374 kcal Electronic energy + Delta-G solvation = -25328.822211 eV Core-core repulsion = 21178.079185 eV Total energy + Delta-G solvation = -4150.743026 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 1.80 seconds Orbital eigenvalues (eV) -43.89489 -41.26317 -39.90553 -38.88653 -35.51245 -35.32936 -34.72274 -33.99626 -32.96240 -32.69374 -32.21423 -30.31059 -27.77747 -26.98711 -25.19977 -24.07133 -23.24394 -22.24191 -21.40987 -20.44459 -19.45734 -18.39251 -17.92604 -17.33206 -17.25932 -16.91890 -16.43725 -16.20068 -15.92330 -15.68670 -15.53414 -15.30840 -15.08861 -14.79988 -14.73842 -14.57341 -14.23216 -14.09497 -14.01163 -13.66688 -13.31989 -13.01120 -12.39550 -12.12392 -12.06964 -11.85514 -11.71714 -11.34895 -10.95648 -10.88330 -10.84670 -10.50685 -10.37309 -9.97425 -9.96206 -9.82584 -9.02192 -6.35782 -1.92759 -0.43502 0.46674 1.47460 1.60694 1.78334 2.00840 2.72750 3.16104 3.28326 3.39746 3.44948 3.56060 3.64164 3.69896 3.80705 3.95447 3.96872 4.10930 4.15031 4.21692 4.43832 4.49760 4.50685 4.58731 4.71879 4.77250 4.84228 4.90884 4.93603 5.01893 5.03758 5.19678 5.31481 5.40167 5.41809 5.86167 6.16005 6.54197 6.71690 6.97078 7.80204 8.13474 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.026380 B = 0.003191 C = 0.003026 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1061.165333 B = 8771.850863 C = 9251.427154 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.730 6.730 2 C 0.486 3.514 3 O -0.741 6.741 4 C -0.198 4.198 5 C -0.039 4.039 6 C 0.008 3.992 7 C -0.139 4.139 8 C -0.247 4.247 9 C 0.588 3.412 10 O -0.581 6.581 11 N -0.599 5.599 12 C 0.073 3.927 13 C -0.132 4.132 14 C -0.087 4.087 15 C -0.161 4.161 16 C 0.401 3.599 17 O -0.784 6.784 18 O -0.761 6.761 19 C 0.108 3.892 20 C 0.051 3.949 21 O -0.161 6.161 22 H 0.125 0.875 23 H 0.145 0.855 24 H 0.155 0.845 25 H 0.092 0.908 26 H 0.122 0.878 27 H 0.051 0.949 28 H 0.127 0.873 29 H 0.120 0.880 30 H 0.128 0.872 31 H 0.096 0.904 32 H 0.193 0.807 33 H 0.197 0.803 34 H 0.325 0.675 35 H 0.322 0.678 36 H 0.116 0.884 37 H 0.059 0.941 38 H 0.273 0.727 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.315 -30.440 12.118 38.550 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 -0.650 6.650 2 C 0.329 3.671 3 O -0.661 6.661 4 C -0.218 4.218 5 C -0.057 4.057 6 C -0.040 4.040 7 C -0.159 4.159 8 C -0.251 4.251 9 C 0.377 3.623 10 O -0.461 6.461 11 N -0.330 5.330 12 C -0.047 4.047 13 C -0.170 4.170 14 C -0.124 4.124 15 C -0.180 4.180 16 C 0.362 3.638 17 O -0.616 6.616 18 O -0.593 6.593 19 C -0.015 4.015 20 C -0.020 4.020 21 O -0.054 6.054 22 H 0.143 0.857 23 H 0.162 0.838 24 H 0.173 0.827 25 H 0.110 0.890 26 H 0.140 0.860 27 H 0.070 0.930 28 H 0.145 0.855 29 H 0.138 0.862 30 H 0.146 0.854 31 H 0.114 0.886 32 H 0.210 0.790 33 H 0.215 0.785 34 H 0.158 0.842 35 H 0.156 0.844 36 H 0.133 0.867 37 H 0.078 0.922 38 H 0.288 0.712 Dipole moment (debyes) X Y Z Total from point charges 21.175 -29.551 12.484 38.438 hybrid contribution -2.585 -0.327 -1.276 2.901 sum 18.590 -29.878 11.208 36.931 Atomic orbital electron populations 1.90736 1.19400 1.92086 1.62766 1.16323 0.86301 0.88082 0.76419 1.90737 1.74306 1.37940 1.63117 1.23595 1.01016 0.95443 1.01753 1.20676 0.99428 0.88305 0.97317 1.19222 0.80201 0.94500 1.10120 1.21959 1.00788 0.90014 1.03149 1.20421 0.94552 0.93791 1.16342 1.17541 0.79850 0.85421 0.79460 1.90818 1.38929 1.73337 1.42984 1.47936 1.34643 1.07139 1.43331 1.22648 0.91262 0.99548 0.91253 1.21968 1.04468 0.94956 0.95598 1.21798 0.93953 0.95486 1.01174 1.22969 1.03842 0.92424 0.98765 1.32815 0.49878 0.88947 0.92118 1.93319 1.32359 1.54158 1.81747 1.93355 1.38960 1.47100 1.79858 1.21820 1.04274 0.79748 0.95629 1.25940 1.00487 0.78303 0.97314 1.84039 1.23344 1.28628 1.69427 0.85690 0.83795 0.82731 0.89042 0.86031 0.92982 0.85518 0.86158 0.85393 0.88610 0.79006 0.78546 0.84195 0.84416 0.86651 0.92199 0.71164 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.73 -54.21 17.00 16.77 0.29 -53.92 16 2 C 0.49 33.74 7.79 68.47 0.53 34.27 16 3 O -0.74 -56.29 17.99 16.77 0.30 -55.99 16 4 C -0.20 -10.61 9.49 22.39 0.21 -10.40 16 5 C -0.04 -1.75 9.37 22.54 0.21 -1.53 16 6 C 0.01 0.28 6.77 22.70 0.15 0.43 16 7 C -0.14 -4.49 10.82 22.72 0.25 -4.25 16 8 C -0.25 -6.31 5.39 -20.08 -0.11 -6.42 16 9 C 0.59 15.37 7.61 86.69 0.66 16.03 16 10 O -0.58 -21.78 16.53 -4.00 -0.07 -21.85 16 11 N -0.60 -8.37 2.97 -822.70 -2.45 -10.82 16 12 C 0.07 0.23 5.70 86.36 0.49 0.72 16 13 C -0.13 0.17 6.08 30.67 0.19 0.36 16 14 C -0.09 0.66 5.17 30.62 0.16 0.82 16 15 C -0.16 -0.49 2.14 -10.71 -0.02 -0.51 16 16 C 0.40 -0.08 8.83 71.98 0.64 0.55 16 17 O -0.78 -24.26 17.78 -127.47 -2.27 -26.53 16 18 O -0.76 -25.42 16.40 -127.47 -2.09 -27.51 16 19 C 0.11 1.25 5.71 86.37 0.49 1.75 16 20 C 0.05 0.95 9.72 67.75 0.66 1.61 16 21 O -0.16 -4.64 10.10 -1.77 -0.02 -4.65 16 22 H 0.13 6.04 7.70 -2.91 -0.02 6.02 16 23 H 0.14 6.75 7.45 -2.91 -0.02 6.73 16 24 H 0.15 5.02 8.06 -2.91 -0.02 5.00 16 25 H 0.09 0.50 4.16 -2.39 -0.01 0.49 16 26 H 0.12 -0.56 8.14 -2.39 -0.02 -0.57 16 27 H 0.05 0.27 8.14 -2.39 -0.02 0.25 16 28 H 0.13 -0.81 8.14 -2.39 -0.02 -0.83 16 29 H 0.12 -1.52 8.14 -2.39 -0.02 -1.53 16 30 H 0.13 -1.87 8.14 -2.38 -0.02 -1.89 16 31 H 0.10 1.14 7.74 -2.39 -0.02 1.12 16 32 H 0.19 -1.92 8.14 -2.39 -0.02 -1.94 16 33 H 0.20 -2.16 8.14 -2.39 -0.02 -2.18 16 34 H 0.32 9.91 8.90 -74.06 -0.66 9.25 16 35 H 0.32 10.76 8.90 -74.06 -0.66 10.10 16 36 H 0.12 0.41 8.14 -2.39 -0.02 0.39 16 37 H 0.06 1.50 6.62 -2.39 -0.02 1.48 16 38 H 0.27 1.44 7.04 -2.91 -0.02 1.42 16 Total: -1.00 -131.13 331.07 -3.40 -134.53 By element: Atomic # 1 Polarization: 34.92 SS G_CDS: -1.61 Total: 33.31 kcal Atomic # 6 Polarization: 28.92 SS G_CDS: 4.51 Total: 33.43 kcal Atomic # 7 Polarization: -8.37 SS G_CDS: -2.45 Total: -10.82 kcal Atomic # 8 Polarization: -186.60 SS G_CDS: -3.85 Total: -190.45 kcal Total: -131.13 -3.40 -134.53 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. REAL300009850759.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 41.629 kcal (2) G-P(sol) polarization free energy of solvation -131.135 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -89.505 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.397 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -134.532 kcal (6) G-S(sol) free energy of system = (1) + (5) -92.902 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.80 seconds