Wall clock time and date at job start Mon Jan 13 2020 18:06:20 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 1.21522 * 1 3 3 N 1.34777 * 119.99979 * 2 1 4 4 C 1.46505 * 119.99944 * 0.02562 * 3 2 1 5 5 C 1.50696 * 109.47091 * 180.02562 * 4 3 2 6 6 C 1.38312 * 119.88476 * 269.72662 * 5 4 3 7 7 C 1.38033 * 120.11788 * 179.72815 * 6 5 4 8 8 C 1.39286 * 119.88056 * 0.52035 * 7 6 5 9 9 C 1.48478 * 120.11281 * 179.77211 * 8 7 6 10 10 N 1.32858 * 126.65873 * 179.66445 * 9 8 7 11 11 N 1.28930 * 107.55147 * 179.87001 * 10 9 8 12 12 N 1.28727 * 109.10597 * 0.40095 * 11 10 9 13 13 N 1.28923 * 109.11367 * 359.74853 * 12 11 10 14 14 C 1.39290 * 119.76990 * 359.75479 * 8 7 6 15 15 C 1.38031 * 119.88049 * 359.97438 * 14 8 7 16 16 C 1.48095 * 120.00137 * 179.97438 * 2 1 3 17 17 C 1.39530 * 120.02231 * 0.02562 * 16 2 1 18 18 C 1.37883 * 119.97620 * 180.02562 * 17 16 2 19 19 C 1.39337 * 120.02025 * 0.02562 * 18 17 16 20 Xx 1.57007 * 119.97394 * 179.97438 * 19 18 17 21 20 O 1.41999 * 120.00120 * 0.02562 * 20 19 18 22 21 O 1.42000 * 119.99657 * 180.02562 * 20 19 18 23 22 C 1.39336 * 120.04931 * 0.24113 * 19 18 17 24 23 C 1.37880 * 120.02237 * 359.48124 * 23 19 18 25 24 H 0.97005 * 120.00221 * 179.97438 * 3 2 1 26 25 H 1.09001 * 109.47076 * 300.00185 * 4 3 2 27 26 H 1.09002 * 109.46589 * 60.00045 * 4 3 2 28 27 H 1.08008 * 119.93823 * 0.02562 * 6 5 4 29 28 H 1.08000 * 120.05885 * 180.27568 * 7 6 5 30 29 H 1.08001 * 120.05910 * 179.97438 * 14 8 7 31 30 H 1.07999 * 119.94346 * 180.02562 * 15 14 8 32 31 H 1.07992 * 120.01095 * 359.97438 * 17 16 2 33 32 H 1.07993 * 119.99173 * 180.02562 * 18 17 16 34 33 H 0.96692 * 114.00189 * 180.02562 * 21 20 19 35 34 H 0.96708 * 113.99780 * 179.97438 * 22 20 19 36 35 H 1.08004 * 119.99141 * 179.73885 * 23 19 18 37 36 H 1.07996 * 120.01150 * 180.25830 * 24 23 19 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 7 1.8891 1.1672 0.0000 4 6 1.1566 2.4360 0.0006 5 6 2.1358 3.5814 -0.0002 6 6 2.5802 4.1089 1.1987 7 6 3.4815 5.1544 1.2036 8 6 3.9350 5.6853 -0.0016 9 6 4.9006 6.8132 -0.0023 10 7 5.4204 7.4117 -1.0684 11 7 6.2090 8.3406 -0.6470 12 7 6.2093 8.3411 0.6403 13 7 5.4170 7.4161 1.0630 14 6 3.4800 5.1541 -1.2061 15 6 2.5830 4.1049 -1.1998 16 6 1.9557 -1.2825 0.0006 17 6 1.2586 -2.4912 0.0006 18 6 1.9490 -3.6847 0.0016 19 6 3.3423 -3.6840 0.0033 20 8 3.4175 -6.2735 0.0045 21 8 5.5474 -5.0436 0.0073 22 6 4.0395 -2.4776 0.0089 23 6 3.3511 -1.2830 0.0020 24 1 2.8591 1.1672 0.0004 25 1 0.5295 2.4939 -0.8891 26 1 0.5303 2.4934 0.8909 27 1 2.2251 3.6989 2.1326 28 1 3.8312 5.5627 2.1403 29 1 3.8283 5.5624 -2.1433 30 1 2.2298 3.6920 -2.1331 31 1 0.1787 -2.4918 0.0006 32 1 1.4097 -4.6203 0.0012 33 1 3.9858 -7.0558 0.0062 34 1 5.9408 -5.9271 0.0087 35 1 5.1195 -2.4782 0.0144 36 1 3.8916 -0.3481 0.0022 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 REAL300019689787.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 18:06:20 Heat of formation + Delta-G solvation = 141.081200 kcal Electronic energy + Delta-G solvation = -24794.028662 eV Core-core repulsion = 20706.644155 eV Total energy + Delta-G solvation = -4087.384507 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 311.116 amu Computer time = 0.93 seconds Orbital eigenvalues (eV) -43.40885 -41.69754 -40.32612 -39.56178 -36.24467 -33.78578 -33.20491 -33.09345 -32.83288 -32.57206 -32.42981 -31.81604 -30.67240 -27.33317 -24.76755 -24.19937 -24.01439 -23.26517 -22.35303 -21.69671 -21.46710 -19.57119 -17.82370 -17.47821 -16.61181 -16.54920 -16.50003 -16.30884 -16.20932 -15.85012 -15.78257 -15.48358 -15.30328 -14.99604 -14.98111 -14.53338 -14.48376 -14.27641 -13.96223 -13.57113 -13.53230 -12.79425 -12.67392 -12.38788 -11.88070 -11.45390 -11.35776 -11.33496 -11.25475 -10.90083 -10.84305 -10.82911 -10.82556 -10.80082 -10.22822 -10.16264 -9.83540 -9.15355 -6.60908 -2.98380 -1.05817 -0.42676 0.04820 0.52141 1.31571 1.83851 2.01807 2.24499 2.25329 2.75468 3.04954 3.08020 3.23625 3.42749 3.44774 3.51701 3.73973 3.93598 4.15093 4.16201 4.29777 4.32875 4.44972 4.52178 4.55737 4.72777 4.74229 4.80472 4.90987 4.96972 4.99629 5.23787 5.24631 5.28837 5.47837 5.59980 5.82865 5.86459 6.04099 6.14600 6.37975 6.38102 6.56116 7.01323 8.87088 Molecular weight = 311.12amu Principal moments of inertia in cm(-1) A = 0.018342 B = 0.002461 C = 0.002247 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1526.191381 B =11374.710297 C =12459.931424 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.553 6.553 2 C 0.568 3.432 3 N -0.704 5.704 4 C 0.173 3.827 5 C -0.105 4.105 6 C -0.083 4.083 7 C -0.112 4.112 8 C 0.006 3.994 9 C 0.086 3.914 10 N -0.392 5.392 11 N -0.214 5.214 12 N -0.214 5.214 13 N -0.391 5.391 14 C -0.112 4.112 15 C -0.083 4.083 16 C -0.114 4.114 17 C 0.004 3.996 18 C -0.104 4.104 19 C 0.343 3.657 20 O -0.737 6.737 21 O -0.736 6.736 22 C -0.106 4.106 23 C -0.014 4.014 24 H 0.416 0.584 25 H 0.090 0.910 26 H 0.090 0.910 27 H 0.158 0.842 28 H 0.114 0.886 29 H 0.114 0.886 30 H 0.158 0.842 31 H 0.201 0.799 32 H 0.187 0.813 33 H 0.335 0.665 34 H 0.335 0.665 35 H 0.187 0.813 36 H 0.207 0.793 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.940 -22.210 0.020 26.767 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 -0.432 6.432 2 C 0.355 3.645 3 N -0.356 5.356 4 C 0.050 3.950 5 C -0.107 4.107 6 C -0.101 4.101 7 C -0.132 4.132 8 C 0.003 3.997 9 C -0.193 4.193 10 N -0.256 5.256 11 N -0.205 5.205 12 N -0.205 5.205 13 N -0.256 5.256 14 C -0.132 4.132 15 C -0.101 4.101 16 C -0.117 4.117 17 C -0.014 4.014 18 C -0.121 4.121 19 C 0.337 3.663 20 O -0.569 6.569 21 O -0.568 6.568 22 C -0.123 4.123 23 C -0.032 4.032 24 H 0.254 0.746 25 H 0.108 0.892 26 H 0.108 0.892 27 H 0.175 0.825 28 H 0.132 0.868 29 H 0.132 0.868 30 H 0.175 0.825 31 H 0.218 0.782 32 H 0.204 0.796 33 H 0.170 0.830 34 H 0.170 0.830 35 H 0.204 0.796 36 H 0.224 0.776 Dipole moment (debyes) X Y Z Total from point charges -15.796 -19.925 0.017 25.427 hybrid contribution 1.962 -2.145 0.005 2.907 sum -13.835 -22.070 0.023 26.047 Atomic orbital electron populations 1.90856 1.14236 1.87490 1.50662 1.17866 0.86642 0.83322 0.76717 1.45963 1.11487 1.04730 1.73427 1.20195 0.91781 0.78438 1.04561 1.19866 0.99577 0.98591 0.92632 1.21180 0.95162 0.94477 0.99283 1.21189 0.98228 0.97476 0.96354 1.17883 0.94147 0.91740 0.95930 1.24769 1.04606 1.02789 0.87168 1.74785 1.12328 1.08359 1.30117 1.77871 1.18959 1.17657 1.06029 1.77868 1.18826 1.17822 1.05999 1.74781 1.12226 1.08443 1.30132 1.21190 0.98255 0.97440 0.96364 1.21177 0.95202 0.94449 0.99273 1.20490 0.94072 0.94572 1.02575 1.21539 1.02208 0.84861 0.92827 1.21818 0.87884 1.02017 1.00421 1.28959 0.80192 0.49303 1.07855 1.93420 1.33331 1.30127 1.99986 1.93424 1.38205 1.25137 1.99986 1.21827 1.05863 0.84367 1.00226 1.21755 0.91868 0.95301 0.94229 0.74619 0.89166 0.89156 0.82467 0.86762 0.86764 0.82473 0.78216 0.79566 0.82971 0.82957 0.79621 0.77645 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -8.54 16.34 -3.78 -0.06 -8.60 16 2 C 0.57 4.63 7.78 86.86 0.68 5.31 16 3 N -0.70 -4.41 5.50 -469.46 -2.58 -7.00 16 4 C 0.17 1.71 5.79 85.63 0.50 2.20 16 5 C -0.11 -1.67 5.25 -19.83 -0.10 -1.78 16 6 C -0.08 -1.65 9.68 22.24 0.22 -1.43 16 7 C -0.11 -3.57 9.70 22.47 0.22 -3.36 16 8 C 0.01 0.26 5.88 -20.04 -0.12 0.14 16 9 C 0.09 4.65 7.93 137.43 1.09 5.74 16 10 N -0.39 -23.04 12.15 -52.22 -0.63 -23.67 16 11 N -0.21 -13.40 13.45 37.02 0.50 -12.90 16 12 N -0.21 -13.40 13.45 37.02 0.50 -12.90 16 13 N -0.39 -23.03 12.15 -52.22 -0.63 -23.67 16 14 C -0.11 -3.58 9.70 22.47 0.22 -3.36 16 15 C -0.08 -1.65 9.68 22.24 0.22 -1.43 16 16 C -0.11 -0.42 5.88 -20.04 -0.12 -0.54 16 17 C 0.00 0.01 9.58 22.50 0.22 0.23 16 18 C -0.10 -0.76 9.74 22.45 0.22 -0.55 16 19 C 0.34 4.64 9.79 22.80 0.22 4.86 16 20 O -0.74 -22.99 17.23 -127.47 -2.20 -25.19 16 21 O -0.74 -23.31 17.23 -127.47 -2.20 -25.50 16 22 C -0.11 -0.73 9.74 22.45 0.22 -0.51 16 23 C -0.01 -0.01 9.53 22.50 0.21 0.20 16 24 H 0.42 0.86 6.49 -92.70 -0.60 0.26 16 25 H 0.09 0.87 8.08 -2.39 -0.02 0.85 16 26 H 0.09 0.87 8.08 -2.39 -0.02 0.85 16 27 H 0.16 2.08 8.06 -2.91 -0.02 2.05 16 28 H 0.11 3.98 7.88 -2.91 -0.02 3.96 16 29 H 0.11 3.98 7.88 -2.91 -0.02 3.96 16 30 H 0.16 2.08 8.06 -2.91 -0.02 2.05 16 31 H 0.20 0.15 7.64 -2.91 -0.02 0.13 16 32 H 0.19 1.40 7.75 -2.91 -0.02 1.37 16 33 H 0.34 9.14 8.90 -74.06 -0.66 8.48 16 34 H 0.34 9.30 8.90 -74.05 -0.66 8.64 16 35 H 0.19 1.42 7.75 -2.91 -0.02 1.40 16 36 H 0.21 -1.07 6.39 -2.91 -0.02 -1.09 16 Total: -1.00 -95.20 335.05 -5.57 -100.77 By element: Atomic # 1 Polarization: 35.05 SS G_CDS: -2.14 Total: 32.91 kcal Atomic # 6 Polarization: 1.86 SS G_CDS: 3.88 Total: 5.74 kcal Atomic # 7 Polarization: -77.27 SS G_CDS: -2.85 Total: -80.13 kcal Atomic # 8 Polarization: -54.83 SS G_CDS: -4.45 Total: -59.29 kcal Total: -95.20 -5.57 -100.77 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. REAL300019689787.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 241.851 kcal (2) G-P(sol) polarization free energy of solvation -95.203 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 146.648 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.567 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.770 kcal (6) G-S(sol) free energy of system = (1) + (5) 141.081 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.93 seconds