Wall clock time and date at job start Mon Jan 13 2020 21:46:32 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 C 2 2 N 1.46496 * 1 3 3 N 1.39932 * 125.83170 * 2 1 4 4 C 1.30732 * 109.16546 * 180.27848 * 3 2 1 5 5 C 1.40674 * 108.34333 * 359.74318 * 4 3 2 6 6 C 1.47421 * 126.45564 * 179.97438 * 5 4 3 7 7 O 1.22304 * 119.99458 * 0.04864 * 6 5 4 8 8 O 1.22295 * 119.99994 * 180.02562 * 6 5 4 9 9 C 1.35169 * 125.84342 * 179.82455 * 2 1 3 10 10 C 1.47530 * 126.46272 * 359.97438 * 9 2 1 11 11 O 1.21573 * 119.99839 * 170.44042 * 10 9 2 12 12 N 1.34776 * 119.99905 * 350.43871 * 10 9 2 13 13 C 1.39531 * 119.99921 * 185.47382 * 12 10 9 14 14 C 1.37885 * 119.65416 * 213.76209 * 13 12 10 15 15 C 1.40272 * 119.56849 * 180.02562 * 14 13 12 16 16 C 1.40775 * 120.97456 * 180.02562 * 15 14 13 17 17 C 1.35722 * 119.99664 * 179.97438 * 16 15 14 18 18 C 1.40469 * 120.84565 * 359.97438 * 17 16 15 19 Xx 1.56999 * 119.72079 * 180.02562 * 18 17 16 20 19 O 1.41999 * 120.00053 * 179.97438 * 19 18 17 21 20 O 1.42006 * 119.99721 * 359.97438 * 19 18 17 22 21 C 1.38440 * 120.55931 * 359.97438 * 18 17 16 23 22 C 1.40174 * 119.50551 * 0.02562 * 22 18 17 24 23 C 1.40763 * 120.98199 * 180.02562 * 23 22 18 25 24 C 1.35860 * 119.90473 * 179.73800 * 24 23 22 26 25 H 1.08999 * 109.46621 * 260.88415 * 1 2 3 27 26 H 1.08994 * 109.47462 * 20.88980 * 1 2 3 28 27 H 1.09008 * 109.46865 * 140.89358 * 1 2 3 29 28 H 1.08002 * 125.83413 * 179.77912 * 4 3 2 30 29 H 0.97000 * 120.00410 * 5.47022 * 12 10 9 31 30 H 1.07996 * 120.21746 * 0.02562 * 14 13 12 32 31 H 1.07999 * 119.99245 * 359.96949 * 16 15 14 33 32 H 1.08004 * 119.57191 * 180.02562 * 17 16 15 34 33 H 0.96703 * 113.99468 * 179.97438 * 20 19 18 35 34 H 0.96701 * 113.99880 * 180.02562 * 21 19 18 36 35 H 1.08003 * 120.24666 * 179.97438 * 22 18 17 37 36 H 1.07999 * 120.05152 * 359.95626 * 24 23 22 38 37 H 1.08001 * 119.55947 * 180.27444 * 25 24 23 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 7 1.4650 0.0000 0.0000 3 7 2.2841 1.1345 0.0000 4 6 3.5365 0.7596 -0.0060 5 6 3.5777 -0.6466 -0.0042 6 6 4.7886 -1.4875 -0.0098 7 8 5.8949 -0.9662 -0.0160 8 8 4.6867 -2.7062 -0.0079 9 6 2.2565 -1.0957 0.0034 10 6 1.8081 -2.5012 0.0082 11 8 2.6124 -3.3964 -0.1640 12 7 0.5068 -2.7927 0.2035 13 6 0.0999 -4.1221 0.3222 14 6 -1.1340 -4.5036 -0.1608 15 6 -1.5415 -5.8403 -0.0401 16 6 -2.7946 -6.2622 -0.5233 17 6 -3.1686 -7.5607 -0.3964 18 6 -2.3192 -8.4986 0.2134 19 8 -1.9241 -10.9473 0.9606 20 8 -4.0478 -10.3936 -0.1497 21 6 -1.0801 -8.1156 0.6978 22 6 -0.6746 -6.7793 0.5769 23 6 0.5788 -6.3561 1.0581 24 6 0.9519 -5.0566 0.9246 25 1 -0.3632 -0.1628 1.0147 26 1 -0.3634 0.9600 -0.3664 27 1 -0.3633 -0.7975 -0.6483 28 1 4.3933 1.4170 -0.0109 29 1 -0.1469 -2.0784 0.2616 30 1 -1.7824 -3.7779 -0.6291 31 1 -3.4582 -5.5525 -0.9947 32 1 -4.1314 -7.8770 -0.7699 33 1 -2.2928 -11.8406 0.9963 34 1 -4.2419 -11.3324 -0.0227 35 1 -0.4312 -8.8409 1.1662 36 1 1.2443 -7.0640 1.5295 37 1 1.9166 -4.7388 1.2917 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300009850683.mol2 38 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 21:46:32 Heat of formation + Delta-G solvation = 56.789591 kcal Electronic energy + Delta-G solvation = -28349.438237 eV Core-core repulsion = 23907.423629 eV Total energy + Delta-G solvation = -4442.014609 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 327.108 amu Computer time = 2.95 seconds Orbital eigenvalues (eV) -42.69623 -41.94379 -40.62640 -39.05650 -37.93179 -35.94491 -34.71259 -34.35509 -33.76312 -33.13816 -32.57179 -31.73305 -31.19364 -29.77836 -28.14154 -25.49492 -24.90946 -23.52966 -23.32109 -22.91653 -21.70540 -20.26921 -19.26114 -18.71723 -18.15652 -17.61296 -17.02771 -16.87339 -16.58331 -15.97875 -15.82739 -15.77363 -15.73577 -15.57717 -15.22726 -15.22336 -15.15629 -15.09323 -14.75333 -14.47559 -14.18292 -14.00769 -13.61735 -13.56587 -13.31261 -13.12225 -12.38121 -12.23195 -11.71825 -11.35928 -11.27733 -11.21380 -11.17558 -10.54721 -10.19857 -10.05961 -10.02491 -9.83174 -9.63219 -9.59494 -9.10765 -6.58179 -2.86338 -1.12388 -0.67100 -0.12860 0.53881 1.19583 1.24377 1.35652 1.68839 1.96320 2.62566 2.87157 3.09957 3.24335 3.28911 3.40844 3.41280 3.63229 3.70740 3.84711 4.01656 4.07824 4.18537 4.24581 4.29877 4.33990 4.45916 4.48939 4.56036 4.61744 4.72835 4.74641 4.81255 4.94401 5.06227 5.15155 5.19693 5.37835 5.59033 5.69127 6.11694 6.38281 6.41549 6.60171 6.91278 8.09771 8.51502 Molecular weight = 327.11amu Principal moments of inertia in cm(-1) A = 0.022615 B = 0.002852 C = 0.002567 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1237.826758 B = 9815.415171 C =10904.383744 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.061 3.939 2 N -0.337 5.337 3 N -0.274 5.274 4 C 0.067 3.933 5 C -0.260 4.260 6 C 0.517 3.483 7 O -0.740 6.740 8 O -0.684 6.684 9 C 0.051 3.949 10 C 0.567 3.433 11 O -0.462 6.462 12 N -0.659 5.659 13 C 0.169 3.831 14 C -0.106 4.106 15 C -0.031 4.031 16 C -0.005 4.005 17 C -0.117 4.117 18 C 0.323 3.677 19 O -0.758 6.758 20 O -0.729 6.729 21 C -0.080 4.080 22 C -0.033 4.033 23 C -0.073 4.073 24 C -0.118 4.118 25 H 0.116 0.884 26 H 0.130 0.870 27 H 0.115 0.885 28 H 0.199 0.801 29 H 0.426 0.574 30 H 0.201 0.799 31 H 0.234 0.766 32 H 0.187 0.813 33 H 0.331 0.669 34 H 0.334 0.666 35 H 0.173 0.827 36 H 0.152 0.848 37 H 0.114 0.886 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -26.635 2.231 -0.378 26.731 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 C -0.077 4.077 2 N -0.124 5.124 3 N -0.099 5.099 4 C -0.115 4.115 5 C -0.275 4.275 6 C 0.355 3.645 7 O -0.661 6.661 8 O -0.599 6.599 9 C -0.082 4.082 10 C 0.350 3.650 11 O -0.328 6.328 12 N -0.314 5.314 13 C 0.074 3.926 14 C -0.126 4.126 15 C -0.032 4.032 16 C -0.021 4.021 17 C -0.134 4.134 18 C 0.317 3.683 19 O -0.589 6.589 20 O -0.561 6.561 21 C -0.097 4.097 22 C -0.034 4.034 23 C -0.091 4.091 24 C -0.138 4.138 25 H 0.134 0.866 26 H 0.148 0.852 27 H 0.133 0.867 28 H 0.215 0.785 29 H 0.272 0.728 30 H 0.218 0.782 31 H 0.250 0.750 32 H 0.204 0.796 33 H 0.165 0.835 34 H 0.169 0.831 35 H 0.190 0.810 36 H 0.170 0.830 37 H 0.132 0.868 Dipole moment (debyes) X Y Z Total from point charges -26.139 3.831 -0.622 26.425 hybrid contribution 0.725 -2.948 0.588 3.092 sum -25.413 0.883 -0.033 25.429 Atomic orbital electron populations 1.22833 0.70468 1.08179 1.06256 1.48950 1.08243 1.01560 1.53689 1.77032 1.01466 1.07296 1.24078 1.24031 0.95460 0.93725 0.98325 1.22884 0.95925 0.96329 1.12347 1.16720 0.85398 0.86091 0.76323 1.90649 1.31110 1.79456 1.64846 1.90813 1.90406 1.17933 1.60733 1.21179 0.91350 0.88654 1.07013 1.17325 0.82840 0.86495 0.78332 1.91157 1.52660 1.46316 1.42653 1.43728 1.07728 1.07594 1.72316 1.18002 0.94939 0.83884 0.95750 1.21211 0.95827 0.95149 1.00462 1.18313 0.94391 0.93478 0.97018 1.21590 0.94492 0.90119 0.95923 1.21445 1.03367 0.87768 1.00810 1.28649 0.93080 0.38477 1.08106 1.93464 1.48796 1.28704 1.87965 1.93441 1.49611 1.26202 1.86864 1.21766 0.93585 0.95201 0.99146 1.17590 0.95991 0.87219 1.02562 1.20943 0.94296 0.95632 0.98247 1.21073 1.00258 0.94000 0.98430 0.86604 0.85167 0.86735 0.78479 0.72783 0.78189 0.74951 0.79602 0.83487 0.83109 0.81008 0.82986 0.86772 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 C 0.06 0.64 9.75 127.77 1.25 1.88 16 2 N -0.34 -9.68 4.01 -355.77 -1.43 -11.11 16 3 N -0.27 -9.47 12.50 -56.54 -0.71 -10.18 16 4 C 0.07 2.89 11.79 85.45 1.01 3.90 16 5 C -0.26 -13.60 6.15 -19.95 -0.12 -13.72 16 6 C 0.52 35.42 8.05 70.24 0.57 35.98 16 7 O -0.74 -54.94 17.82 17.76 0.32 -54.62 16 8 O -0.68 -50.08 14.17 25.33 0.36 -49.72 16 9 C 0.05 2.02 6.96 41.40 0.29 2.31 16 10 C 0.57 20.76 7.49 86.69 0.65 21.41 16 11 O -0.46 -22.71 10.95 19.77 0.22 -22.49 16 12 N -0.66 -13.23 5.14 -306.47 -1.57 -14.81 16 13 C 0.17 3.04 6.26 38.28 0.24 3.28 16 14 C -0.11 -0.75 9.69 22.68 0.22 -0.53 16 15 C -0.03 -0.26 5.74 -21.25 -0.12 -0.38 16 16 C 0.00 -0.01 9.73 22.31 0.22 0.21 16 17 C -0.12 -1.12 9.65 22.23 0.21 -0.90 16 18 C 0.32 6.34 9.78 22.86 0.22 6.56 16 19 O -0.76 -28.66 17.19 -127.47 -2.19 -30.85 16 20 O -0.73 -25.12 17.20 -127.47 -2.19 -27.32 16 21 C -0.08 -1.38 9.49 22.79 0.22 -1.17 16 22 C -0.03 -0.48 5.74 -21.28 -0.12 -0.61 16 23 C -0.07 -1.38 9.74 22.34 0.22 -1.16 16 24 C -0.12 -2.87 8.54 22.16 0.19 -2.68 16 25 H 0.12 0.55 7.99 -2.39 -0.02 0.53 16 26 H 0.13 0.86 8.14 -2.39 -0.02 0.84 16 27 H 0.11 0.50 6.31 -2.38 -0.02 0.48 16 28 H 0.20 7.96 8.06 -2.91 -0.02 7.94 16 29 H 0.43 4.25 4.62 -92.71 -0.43 3.82 16 30 H 0.20 -0.74 8.06 -2.91 -0.02 -0.77 16 31 H 0.23 -2.12 8.06 -2.91 -0.02 -2.15 16 32 H 0.19 1.57 7.73 -2.91 -0.02 1.55 16 33 H 0.33 10.96 8.90 -74.06 -0.66 10.30 16 34 H 0.33 10.15 8.90 -74.06 -0.66 9.49 16 35 H 0.17 3.30 7.73 -2.91 -0.02 3.28 16 36 H 0.15 2.58 8.06 -2.91 -0.02 2.55 16 37 H 0.11 3.85 6.37 -2.91 -0.02 3.83 16 Total: -1.00 -120.99 332.46 -4.03 -125.02 By element: Atomic # 1 Polarization: 43.67 SS G_CDS: -1.96 Total: 41.71 kcal Atomic # 6 Polarization: 49.24 SS G_CDS: 5.13 Total: 54.37 kcal Atomic # 7 Polarization: -32.39 SS G_CDS: -3.71 Total: -36.09 kcal Atomic # 8 Polarization: -181.51 SS G_CDS: -3.49 Total: -185.00 kcal Total: -120.99 -4.03 -125.02 kcal The number of atoms in the molecule is 37 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. REAL300009850683.mol2 38 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 181.805 kcal (2) G-P(sol) polarization free energy of solvation -120.986 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 60.819 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.030 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -125.016 kcal (6) G-S(sol) free energy of system = (1) + (5) 56.790 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.95 seconds