Wall clock time and date at job start Mon Jan 13 2020 20:34:13 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 1.21278 * 1 3 3 C 1.50697 * 120.00227 * 2 1 4 4 C 1.53000 * 109.47152 * 359.97438 * 3 2 1 5 5 O 1.42658 * 109.50164 * 293.54630 * 4 3 2 6 Xx 1.42106 * 108.79575 * 240.01794 * 5 4 3 7 6 O 1.41999 * 126.47761 * 179.97438 * 6 5 4 8 7 C 1.57022 * 107.04126 * 0.25989 * 6 5 4 9 8 C 1.39052 * 132.97528 * 179.74457 * 8 6 5 10 9 C 1.38114 * 119.71038 * 180.02562 * 9 8 6 11 10 C 1.38350 * 120.05641 * 359.97438 * 10 9 8 12 11 C 1.38423 * 120.37901 * 359.56535 * 11 10 9 13 12 C 1.37934 * 120.07232 * 0.67739 * 12 11 10 14 13 N 1.34779 * 119.99925 * 179.97438 * 2 1 3 15 14 C 1.47075 * 120.88208 * 179.72262 * 14 2 1 16 15 C 1.53696 * 108.27358 * 128.76124 * 15 14 2 17 16 N 1.46896 * 109.25915 * 54.08295 * 16 15 14 18 17 C 1.38171 * 111.00420 * 172.60573 * 17 16 15 19 18 N 1.33228 * 126.71981 * 123.98352 * 18 17 16 20 19 N 1.28928 * 107.50127 * 179.87526 * 19 18 17 21 20 N 1.28705 * 109.21814 * 0.40226 * 20 19 18 22 21 N 1.28923 * 109.21489 * 359.75276 * 21 20 19 23 22 C 1.46899 * 111.27054 * 296.75677 * 17 16 15 24 23 C 1.47078 * 120.87755 * 0.02562 * 14 2 1 25 24 H 1.09000 * 109.47260 * 239.99269 * 3 2 1 26 25 H 1.09001 * 109.47153 * 119.99683 * 3 2 1 27 26 H 1.08998 * 109.49910 * 53.61928 * 4 3 2 28 27 H 0.96700 * 114.00257 * 0.02562 * 7 6 5 29 28 H 1.08004 * 120.14613 * 0.02562 * 9 8 6 30 29 H 1.08005 * 119.96913 * 179.97438 * 10 9 8 31 30 H 1.07996 * 119.81145 * 180.02562 * 11 10 9 32 31 H 1.08003 * 119.96092 * 179.90406 * 12 11 10 33 32 H 1.08993 * 109.63271 * 248.52820 * 15 14 2 34 33 H 1.09004 * 109.62705 * 9.11390 * 15 14 2 35 34 H 1.09003 * 109.64708 * 294.07871 * 16 15 14 36 35 H 1.09000 * 109.44569 * 173.96688 * 16 15 14 37 36 H 1.08996 * 109.49434 * 303.14619 * 23 17 16 38 37 H 1.08994 * 109.49702 * 183.06533 * 23 17 16 39 38 H 1.09006 * 109.63143 * 350.89399 * 24 14 2 40 39 H 1.09000 * 109.62673 * 111.47135 * 24 14 2 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 1.9663 1.3050 0.0000 4 6 0.9721 2.4680 -0.0006 5 8 0.2548 2.4807 -1.2337 6 8 -0.0367 4.1262 -3.1422 7 6 1.4586 4.5480 -0.9698 8 6 2.0317 5.8092 -1.0904 9 6 2.8618 6.2821 -0.0929 10 6 3.1204 5.5030 1.0207 11 6 2.5439 4.2510 1.1483 12 6 1.7173 3.7663 0.1562 13 7 1.8867 -1.1672 0.0005 14 6 3.3572 -1.1899 -0.0056 15 6 3.8298 -2.1077 1.1331 16 7 3.1883 -3.4219 0.9941 17 6 3.7103 -4.3260 1.8992 18 7 3.0309 -5.0319 2.8020 19 7 3.8801 -5.7571 3.4463 20 7 5.0625 -5.5295 2.9917 21 7 4.9923 -4.6581 2.0441 22 6 1.7295 -3.3202 1.1334 23 6 1.1708 -2.4521 0.0005 24 1 2.5931 1.3627 -0.8899 25 1 2.5929 1.3628 0.8900 26 1 0.2722 2.3487 0.8263 27 1 -0.6115 3.4694 -3.5586 28 1 1.8286 6.4164 -1.9602 29 1 3.3095 7.2609 -0.1825 30 1 3.7697 5.8768 1.7985 31 1 2.7516 3.6478 2.0198 32 1 3.7136 -1.5740 -0.9613 33 1 3.7396 -0.1815 0.1526 34 1 3.5577 -1.6699 2.0936 35 1 4.9123 -2.2238 1.0801 36 1 1.4866 -2.8655 2.0938 37 1 1.2887 -4.3156 1.0800 38 1 0.1070 -2.2786 0.1626 39 1 1.3213 -2.9550 -0.9547 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 REAL300019936553.mol2 40 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 20:34:13 Heat of formation + Delta-G solvation = 156.623475 kcal Electronic energy + Delta-G solvation = -27802.411283 eV Core-core repulsion = 23595.651871 eV Total energy + Delta-G solvation = -4206.759412 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.142 amu Computer time = 9.59 seconds Orbital eigenvalues (eV) -43.32993 -41.49018 -40.82271 -39.20051 -36.78602 -35.80874 -33.15306 -32.80750 -32.65178 -32.45017 -31.77006 -31.32327 -30.55591 -27.92394 -25.74410 -24.86759 -23.64149 -23.15844 -22.54167 -22.13162 -21.49717 -19.95271 -18.76897 -17.75043 -17.25068 -17.18071 -16.99443 -16.70451 -16.54735 -15.97439 -15.92881 -15.59696 -15.42761 -15.32258 -15.13096 -14.65023 -14.51732 -14.27688 -14.12815 -13.93597 -13.65981 -13.44053 -12.88167 -12.74451 -12.64823 -12.49833 -12.38595 -12.30039 -11.41865 -11.15387 -11.11250 -11.02120 -10.91922 -10.76536 -10.68278 -10.64771 -10.29898 -9.83179 -9.77693 -9.00642 -6.82390 -2.82848 -0.54492 -0.28632 1.56410 1.77305 2.02274 2.08443 2.13177 2.63046 2.83130 2.86944 3.40506 3.45109 3.70575 3.75831 3.77425 3.85205 3.90092 3.97989 4.07734 4.12127 4.25051 4.26457 4.28400 4.42654 4.52175 4.56963 4.63620 4.71246 4.75592 4.78403 4.78680 4.93844 4.95184 5.03989 5.08761 5.31879 5.33968 5.43591 5.57323 5.99876 6.11705 6.30987 6.45137 6.48541 7.08918 8.96453 Molecular weight = 316.14amu Principal moments of inertia in cm(-1) A = 0.021254 B = 0.003028 C = 0.002770 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1317.093917 B = 9243.430177 C =10104.913658 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.580 6.580 2 C 0.514 3.486 3 C -0.150 4.150 4 C 0.116 3.884 5 O -0.459 6.459 6 O -0.773 6.773 7 C 0.262 3.738 8 C -0.118 4.118 9 C -0.045 4.045 10 C -0.069 4.069 11 C -0.064 4.064 12 C -0.078 4.078 13 N -0.616 5.616 14 C 0.124 3.876 15 C 0.053 3.947 16 N -0.439 5.439 17 C 0.242 3.758 18 N -0.428 5.428 19 N -0.210 5.210 20 N -0.207 5.207 21 N -0.403 5.403 22 C 0.071 3.929 23 C 0.128 3.872 24 H 0.114 0.886 25 H 0.147 0.853 26 H 0.101 0.899 27 H 0.326 0.674 28 H 0.180 0.820 29 H 0.217 0.783 30 H 0.210 0.790 31 H 0.203 0.797 32 H 0.090 0.910 33 H 0.137 0.863 34 H 0.032 0.968 35 H 0.093 0.907 36 H 0.029 0.971 37 H 0.076 0.924 38 H 0.091 0.909 39 H 0.083 0.917 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.835 33.393 -2.211 33.685 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 -0.460 6.460 2 C 0.304 3.696 3 C -0.190 4.190 4 C 0.052 3.948 5 O -0.405 6.405 6 O -0.602 6.602 7 C 0.254 3.746 8 C -0.135 4.135 9 C -0.062 4.062 10 C -0.086 4.086 11 C -0.081 4.081 12 C -0.078 4.078 13 N -0.349 5.349 14 C 0.002 3.998 15 C -0.076 4.076 16 N -0.164 5.164 17 C -0.129 4.129 18 N -0.295 5.295 19 N -0.203 5.203 20 N -0.200 5.200 21 N -0.270 5.270 22 C -0.058 4.058 23 C 0.004 3.996 24 H 0.132 0.868 25 H 0.164 0.836 26 H 0.117 0.883 27 H 0.159 0.841 28 H 0.197 0.803 29 H 0.233 0.767 30 H 0.227 0.773 31 H 0.220 0.780 32 H 0.109 0.891 33 H 0.155 0.845 34 H 0.051 0.949 35 H 0.112 0.888 36 H 0.047 0.953 37 H 0.095 0.905 38 H 0.110 0.890 39 H 0.101 0.899 Dipole moment (debyes) X Y Z Total from point charges 4.052 32.997 -1.835 33.295 hybrid contribution -2.038 -1.117 -1.004 2.532 sum 2.014 31.879 -2.840 32.069 Atomic orbital electron populations 1.90700 1.16144 1.87730 1.51409 1.21159 0.87700 0.86122 0.74610 1.22388 0.99276 0.89885 1.07423 1.20378 0.92927 0.89053 0.92438 1.95138 1.59127 1.57658 1.28616 1.93381 1.70965 1.42666 1.53196 1.30146 0.83510 0.92343 0.68574 1.22309 0.96192 0.91133 1.03876 1.22052 0.93049 1.02500 0.88560 1.22316 0.96540 0.91203 0.98559 1.21710 0.92259 0.97724 0.96431 1.22350 0.99650 0.95077 0.90749 1.48338 1.08077 1.05440 1.73092 1.22167 0.77600 1.01524 0.98550 1.22695 1.00275 0.86483 0.98128 1.58498 1.05529 1.07876 1.44529 1.24409 0.89391 1.02241 0.96895 1.75081 1.30434 1.13995 1.10030 1.77802 0.95927 1.22306 1.24275 1.77847 1.18736 1.14415 1.08985 1.74915 1.18630 1.15741 1.17672 1.22196 0.85607 1.00565 0.97410 1.21585 0.97122 0.82722 0.98149 0.86762 0.83566 0.88310 0.84103 0.80328 0.76661 0.77305 0.78025 0.89136 0.84509 0.94935 0.88824 0.95295 0.90520 0.89043 0.89893 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 147. 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 -0.58 -23.19 14.91 9.25 0.14 -23.05 16 2 C 0.51 15.43 7.60 87.66 0.67 16.10 16 3 C -0.15 -2.87 3.75 29.85 0.11 -2.75 16 4 C 0.12 2.70 3.11 29.79 0.09 2.79 16 5 O -0.46 -17.45 14.02 -122.39 -1.72 -19.16 16 6 O -0.77 -33.43 18.54 -128.58 -2.38 -35.82 16 7 C 0.26 4.40 10.28 22.77 0.23 4.64 16 8 C -0.12 -0.61 10.09 22.44 0.23 -0.39 16 9 C -0.04 0.25 10.04 22.27 0.22 0.48 16 10 C -0.07 0.51 10.04 22.34 0.22 0.73 16 11 C -0.06 0.07 10.04 22.24 0.22 0.29 16 12 C -0.08 -0.89 5.56 -19.69 -0.11 -1.00 16 13 N -0.62 -17.74 3.00 -817.01 -2.45 -20.19 16 14 C 0.12 2.85 6.53 86.50 0.57 3.41 16 15 C 0.05 1.74 5.56 86.54 0.48 2.22 16 16 N -0.44 -18.91 4.68 -705.86 -3.30 -22.21 16 17 C 0.24 13.28 7.49 260.94 1.95 15.23 16 18 N -0.43 -25.70 11.50 -59.09 -0.68 -26.38 16 19 N -0.21 -13.34 13.45 37.02 0.50 -12.84 16 20 N -0.21 -13.00 13.45 37.02 0.50 -12.50 16 21 N -0.40 -23.77 12.18 -59.09 -0.72 -24.49 16 22 C 0.07 2.81 5.06 86.39 0.44 3.24 16 23 C 0.13 4.19 6.60 86.36 0.57 4.76 16 24 H 0.11 1.95 7.99 -2.39 -0.02 1.93 16 25 H 0.15 1.29 7.67 -2.39 -0.02 1.27 16 26 H 0.10 2.47 7.91 -2.39 -0.02 2.45 16 27 H 0.33 13.65 9.30 -74.06 -0.69 12.97 16 28 H 0.18 0.80 8.06 -2.91 -0.02 0.78 16 29 H 0.22 -3.02 8.06 -2.91 -0.02 -3.05 16 30 H 0.21 -3.24 8.06 -2.91 -0.02 -3.26 16 31 H 0.20 -1.39 8.06 -2.91 -0.02 -1.42 16 32 H 0.09 2.01 8.14 -2.39 -0.02 1.99 16 33 H 0.14 1.79 6.02 -2.39 -0.01 1.78 16 34 H 0.03 1.10 8.14 -2.39 -0.02 1.08 16 35 H 0.09 3.18 7.85 -2.39 -0.02 3.16 16 36 H 0.03 1.21 8.14 -2.39 -0.02 1.19 16 37 H 0.08 3.26 7.88 -2.39 -0.02 3.24 16 38 H 0.09 3.12 7.06 -2.38 -0.02 3.11 16 39 H 0.08 2.59 8.14 -2.39 -0.02 2.57 16 Total: -1.00 -111.91 333.94 -5.21 -117.11 By element: Atomic # 1 Polarization: 30.77 SS G_CDS: -0.99 Total: 29.78 kcal Atomic # 6 Polarization: 43.86 SS G_CDS: 5.90 Total: 49.75 kcal Atomic # 7 Polarization: -112.46 SS G_CDS: -6.16 Total: -118.62 kcal Atomic # 8 Polarization: -74.07 SS G_CDS: -3.96 Total: -78.03 kcal Total: -111.91 -5.21 -117.11 kcal The number of atoms in the molecule is 39 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. REAL300019936553.mol2 40 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 273.738 kcal (2) G-P(sol) polarization free energy of solvation -111.905 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 161.833 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.209 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -117.114 kcal (6) G-S(sol) free energy of system = (1) + (5) 156.623 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.59 seconds