Wall clock time and date at job start Mon Jan 13 2020 22:37:27 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 1.21924 * 1 3 3 O 1.21921 * 119.99651 * 2 1 4 4 C 1.50701 * 120.00037 * 179.97438 * 2 1 3 5 5 C 1.54133 * 110.76969 * 115.81195 * 4 2 1 6 6 C 1.51206 * 103.98114 * 241.69285 * 5 4 2 7 7 C 1.46285 * 125.28218 * 179.97438 * 6 5 4 8 8 O 1.21715 * 119.99794 * 352.34991 * 7 6 5 9 9 N 1.34776 * 120.00147 * 172.34229 * 7 6 5 10 10 C 1.46926 * 120.63024 * 352.54350 * 9 7 6 11 11 C 1.53194 * 108.77374 * 233.62640 * 10 9 7 12 12 C 1.53034 * 109.31141 * 305.36111 * 11 10 9 13 13 C 1.53044 * 109.53819 * 61.36812 * 12 11 10 14 Xx 1.57000 * 109.49784 * 178.68247 * 13 12 11 15 14 O 1.42005 * 119.99731 * 149.99675 * 14 13 12 16 15 O 1.42002 * 120.00025 * 330.00093 * 14 13 12 17 16 C 1.46921 * 120.63013 * 172.55667 * 9 7 6 18 17 N 1.29439 * 109.43254 * 359.64959 * 6 5 4 19 18 N 1.39332 * 113.99542 * 0.22899 * 18 6 5 20 19 C 1.39607 * 125.54040 * 179.97438 * 19 18 6 21 20 C 1.38959 * 120.08048 * 179.75296 * 20 19 18 22 21 C 1.38089 * 119.92095 * 179.74470 * 21 20 19 23 22 C 1.38301 * 120.07476 * 0.53554 * 22 21 20 24 23 C 1.38295 * 120.16440 * 359.72366 * 23 22 21 25 24 C 1.38091 * 120.07797 * 0.02562 * 24 23 22 26 25 H 1.09001 * 110.51800 * 238.65726 * 4 2 1 27 26 H 1.08997 * 110.62836 * 123.01712 * 5 4 2 28 27 H 1.08997 * 110.42516 * 0.26074 * 5 4 2 29 28 H 1.09001 * 109.58645 * 353.40997 * 10 9 7 30 29 H 1.08993 * 109.59012 * 113.69347 * 10 9 7 31 30 H 1.08998 * 109.49494 * 185.40894 * 11 10 9 32 31 H 1.08994 * 109.49660 * 65.31511 * 11 10 9 33 32 H 1.08997 * 109.46480 * 301.34635 * 12 11 10 34 33 H 1.09003 * 109.46229 * 181.38748 * 12 11 10 35 34 H 1.09000 * 109.49913 * 58.61571 * 13 12 11 36 35 H 0.96699 * 113.99699 * 179.97438 * 15 14 13 37 36 H 0.96701 * 113.99463 * 180.02562 * 16 14 13 38 37 H 1.08996 * 109.59186 * 6.58997 * 17 9 7 39 38 H 1.09004 * 109.58876 * 246.15971 * 17 9 7 40 39 H 1.08010 * 120.04187 * 0.02562 * 21 20 19 41 40 H 1.08001 * 119.96451 * 180.25304 * 22 21 20 42 41 H 1.08008 * 119.91569 * 179.69696 * 23 22 21 43 42 H 1.07994 * 119.96361 * 180.02562 * 24 23 22 44 43 H 1.08001 * 120.04221 * 179.97438 * 25 24 23 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 0.0006 5 6 2.7895 -1.4653 -1.2967 6 6 2.2082 -2.7020 -1.9440 7 6 2.6494 -3.2774 -3.2145 8 8 3.4547 -2.6813 -3.9055 9 7 2.1643 -4.4678 -3.6198 10 6 1.3206 -5.2751 -2.7280 11 6 1.9219 -6.6799 -2.6187 12 6 2.0954 -7.2667 -4.0213 13 6 3.0576 -6.3909 -4.8271 14 8 3.5393 -6.1690 -7.3628 15 8 3.1671 -8.4172 -6.4374 16 6 2.4692 -4.9828 -4.9615 17 7 1.2642 -3.1763 -1.1961 18 7 1.0390 -2.4416 -0.0338 19 6 0.0824 -2.7357 0.9395 20 6 -0.0416 -1.9252 2.0614 21 6 -0.9925 -2.2161 3.0196 22 6 -1.8133 -3.3189 2.8690 23 6 -1.6891 -4.1309 1.7564 24 6 -0.7440 -3.8431 0.7917 25 1 2.6236 -1.3701 0.8725 26 1 3.8453 -1.6129 -1.0700 27 1 2.6537 -0.5969 -1.9413 28 1 1.2868 -4.8143 -1.7408 29 1 0.3122 -5.3378 -3.1367 30 1 1.2549 -7.3168 -2.0377 31 1 2.8922 -6.6229 -2.1255 32 1 1.1284 -7.3005 -4.5231 33 1 2.5002 -8.2759 -3.9453 34 1 4.0175 -6.3371 -4.3135 35 1 3.6491 -6.6420 -8.1990 36 1 3.3075 -8.7054 -7.3497 37 1 3.1932 -4.3292 -5.4480 38 1 1.5550 -5.0238 -5.5537 39 1 0.6018 -1.0661 2.1817 40 1 -1.0923 -1.5843 3.8898 41 1 -2.5529 -3.5469 3.6224 42 1 -2.3321 -4.9910 1.6419 43 1 -0.6472 -4.4779 -0.0768 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300009850828.mol2 44 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 22:37:27 Heat of formation + Delta-G solvation = -13.324142 kcal Electronic energy + Delta-G solvation = -31439.436414 eV Core-core repulsion = 26912.447010 eV Total energy + Delta-G solvation = -4526.989404 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 333.155 amu Computer time = 1.18 seconds Orbital eigenvalues (eV) -42.31841 -41.23724 -39.60155 -39.07910 -38.78749 -35.20124 -34.73951 -33.97225 -32.89254 -32.63872 -32.24415 -32.03431 -31.40589 -29.98138 -27.42732 -25.49338 -24.85218 -24.14782 -23.23323 -22.51757 -21.61539 -20.60636 -20.12054 -18.92957 -18.28228 -17.63663 -17.52059 -16.88591 -16.76459 -16.23788 -16.09914 -15.89110 -15.59542 -15.54725 -15.40654 -15.29477 -15.03680 -14.82271 -14.66032 -14.52755 -14.45995 -14.23651 -14.10331 -13.92327 -13.49900 -13.20065 -13.05019 -12.77536 -12.49033 -12.35035 -12.24637 -11.92488 -11.85085 -11.27609 -10.97739 -10.89017 -10.88337 -10.47373 -10.37804 -10.35511 -9.91129 -9.85296 -9.77767 -8.33140 -6.33507 -2.35216 -0.39111 0.55707 0.76533 0.98806 1.42538 1.69797 2.54768 2.62891 2.76521 2.91803 3.01016 3.05125 3.10472 3.56064 3.57144 3.58780 3.81394 3.91711 4.02952 4.04692 4.11626 4.18338 4.28335 4.35587 4.38477 4.45170 4.51302 4.53291 4.63232 4.66624 4.70725 4.77228 4.82315 4.90101 5.02128 5.11901 5.19999 5.43055 5.57842 5.65450 5.70951 5.88126 6.18635 6.46839 6.60385 6.62480 6.80705 7.81735 8.14406 Molecular weight = 333.16amu Principal moments of inertia in cm(-1) A = 0.014670 B = 0.003713 C = 0.003056 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1908.199767 B = 7539.623561 C = 9158.714279 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.700 6.700 2 C 0.476 3.524 3 O -0.730 6.730 4 C 0.050 3.950 5 C -0.080 4.080 6 C 0.000 4.000 7 C 0.618 3.382 8 O -0.537 6.537 9 N -0.578 5.578 10 C 0.050 3.950 11 C -0.092 4.092 12 C -0.162 4.162 13 C 0.398 3.602 14 O -0.775 6.775 15 O -0.756 6.756 16 C 0.070 3.930 17 N -0.146 5.146 18 N -0.435 5.435 19 C 0.206 3.794 20 C -0.170 4.170 21 C -0.096 4.096 22 C -0.157 4.157 23 C -0.082 4.082 24 C -0.166 4.166 25 H 0.100 0.900 26 H 0.127 0.873 27 H 0.073 0.927 28 H 0.137 0.863 29 H 0.109 0.891 30 H 0.161 0.839 31 H 0.100 0.900 32 H 0.118 0.882 33 H 0.126 0.874 34 H 0.179 0.821 35 H 0.325 0.675 36 H 0.326 0.674 37 H 0.111 0.889 38 H 0.120 0.880 39 H 0.080 0.920 40 H 0.134 0.866 41 H 0.155 0.845 42 H 0.166 0.834 43 H 0.147 0.853 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.062 -21.174 3.728 21.598 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 -0.616 6.616 2 C 0.312 3.688 3 O -0.647 6.647 4 C -0.057 4.057 5 C -0.120 4.120 6 C -0.191 4.191 7 C 0.406 3.594 8 O -0.411 6.411 9 N -0.313 5.313 10 C -0.071 4.071 11 C -0.129 4.129 12 C -0.198 4.198 13 C 0.373 3.627 14 O -0.606 6.606 15 O -0.588 6.588 16 C -0.051 4.051 17 N 0.039 4.961 18 N -0.237 5.237 19 C 0.110 3.890 20 C -0.192 4.192 21 C -0.115 4.115 22 C -0.176 4.176 23 C -0.100 4.100 24 C -0.188 4.188 25 H 0.118 0.882 26 H 0.145 0.855 27 H 0.091 0.909 28 H 0.154 0.846 29 H 0.127 0.873 30 H 0.179 0.821 31 H 0.119 0.881 32 H 0.136 0.864 33 H 0.145 0.855 34 H 0.196 0.804 35 H 0.159 0.841 36 H 0.160 0.840 37 H 0.130 0.870 38 H 0.138 0.862 39 H 0.098 0.902 40 H 0.152 0.848 41 H 0.172 0.828 42 H 0.184 0.816 43 H 0.165 0.835 Dipole moment (debyes) X Y Z Total from point charges -2.737 -20.475 4.954 21.243 hybrid contribution 1.273 0.996 -2.080 2.634 sum -1.464 -19.480 2.874 19.745 Atomic orbital electron populations 1.90661 1.18721 1.90750 1.61435 1.18956 0.86564 0.87372 0.75915 1.90655 1.74453 1.35856 1.63775 1.23336 0.92187 0.90055 1.00137 1.21537 1.01613 0.95793 0.93086 1.24033 0.99195 0.99010 0.96840 1.16447 0.79846 0.80717 0.82435 1.90917 1.33739 1.61395 1.54998 1.48058 1.50201 1.18548 1.14486 1.23378 0.95038 0.91509 0.97156 1.22471 1.05670 0.94697 0.90069 1.23079 1.01375 1.02230 0.93162 1.32888 1.05054 0.87255 0.37537 1.93431 1.97593 1.38634 1.30991 1.93420 1.97074 1.42799 1.25473 1.22159 1.05666 0.92179 0.85140 1.74104 1.11218 1.16680 0.94110 1.48251 1.35008 1.23474 1.16931 1.17610 0.89312 0.95666 0.86388 1.20661 1.03238 0.99343 0.95977 1.21121 0.94256 0.98065 0.98028 1.21384 1.00821 0.95404 0.99983 1.21347 0.96383 0.99899 0.92378 1.20959 0.97874 0.97338 1.02585 0.88192 0.85462 0.90873 0.84613 0.87334 0.82149 0.88131 0.86388 0.85544 0.80427 0.84128 0.83991 0.87033 0.86217 0.90200 0.84776 0.82765 0.81632 0.83501 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 -0.70 -47.25 15.50 19.04 0.30 -46.95 16 2 C 0.48 29.52 6.05 71.24 0.43 29.95 16 3 O -0.73 -50.65 17.97 19.05 0.34 -50.31 16 4 C 0.05 2.33 3.27 44.51 0.15 2.47 16 5 C -0.08 -3.16 6.39 30.39 0.19 -2.96 16 6 C 0.00 0.01 7.01 45.17 0.32 0.32 16 7 C 0.62 16.92 7.64 86.33 0.66 17.58 16 8 O -0.54 -18.24 16.35 -4.40 -0.07 -18.32 16 9 N -0.58 -10.10 2.97 -824.08 -2.45 -12.55 16 10 C 0.05 0.51 6.05 86.36 0.52 1.03 16 11 C -0.09 -0.19 6.08 30.67 0.19 0.00 16 12 C -0.16 -1.01 5.10 30.62 0.16 -0.85 16 13 C 0.40 5.54 6.08 30.67 0.19 5.73 16 14 O -0.78 -27.83 17.05 -127.47 -2.17 -30.00 16 15 O -0.76 -24.02 16.89 -127.47 -2.15 -26.18 16 16 C 0.07 1.21 5.56 86.37 0.48 1.69 16 17 N -0.15 -4.60 7.65 -43.41 -0.33 -4.93 16 18 N -0.44 -17.38 3.61 -319.37 -1.15 -18.53 16 19 C 0.21 7.82 6.08 38.25 0.23 8.05 16 20 C -0.17 -6.88 8.19 22.41 0.18 -6.70 16 21 C -0.10 -3.01 10.04 22.25 0.22 -2.78 16 22 C -0.16 -3.73 10.04 22.30 0.22 -3.51 16 23 C -0.08 -1.80 10.04 22.25 0.22 -1.58 16 24 C -0.17 -4.64 9.64 22.41 0.22 -4.42 16 25 H 0.10 4.32 8.14 -2.39 -0.02 4.30 16 26 H 0.13 4.14 8.14 -2.39 -0.02 4.12 16 27 H 0.07 3.36 7.73 -2.39 -0.02 3.34 16 28 H 0.14 2.03 4.19 -41.30 -0.17 1.85 16 29 H 0.11 0.83 8.14 -2.39 -0.02 0.81 16 30 H 0.16 -0.60 8.14 -2.39 -0.02 -0.62 16 31 H 0.10 0.06 8.14 -2.39 -0.02 0.04 16 32 H 0.12 0.72 8.14 -2.39 -0.02 0.70 16 33 H 0.13 0.83 7.88 -2.39 -0.02 0.81 16 34 H 0.18 1.43 8.14 -2.39 -0.02 1.41 16 35 H 0.32 10.64 8.90 -74.06 -0.66 9.98 16 36 H 0.33 9.70 8.90 -74.06 -0.66 9.04 16 37 H 0.11 2.64 6.97 -2.39 -0.02 2.63 16 38 H 0.12 1.96 8.14 -2.38 -0.02 1.94 16 39 H 0.08 3.83 6.32 -2.91 -0.02 3.81 16 40 H 0.13 3.63 8.06 -2.91 -0.02 3.61 16 41 H 0.15 2.49 8.06 -2.91 -0.02 2.46 16 42 H 0.17 2.14 8.06 -2.91 -0.02 2.12 16 43 H 0.15 3.22 7.66 -2.91 -0.02 3.20 16 Total: -1.00 -103.28 359.12 -4.92 -108.21 By element: Atomic # 1 Polarization: 57.37 SS G_CDS: -1.81 Total: 55.55 kcal Atomic # 6 Polarization: 39.44 SS G_CDS: 4.58 Total: 44.02 kcal Atomic # 7 Polarization: -32.08 SS G_CDS: -3.93 Total: -36.02 kcal Atomic # 8 Polarization: -168.00 SS G_CDS: -3.76 Total: -171.76 kcal Total: -103.28 -4.92 -108.21 kcal The number of atoms in the molecule is 43 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. REAL300009850828.mol2 44 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 94.881 kcal (2) G-P(sol) polarization free energy of solvation -103.282 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -8.400 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.924 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.206 kcal (6) G-S(sol) free energy of system = (1) + (5) -13.324 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.18 seconds