Wall clock time and date at job start Fri Jan 17 2020 00:20:21 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= 0 * 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 1.21921 * 1 3 3 O 1.21925 * 119.99920 * 2 1 4 4 C 1.50700 * 120.00009 * 180.02562 * 2 1 3 5 5 C 1.53001 * 109.46946 * 1.07672 * 4 2 1 6 6 H 1.08997 * 109.47337 * 53.75529 * 5 4 2 7 7 C 1.52998 * 109.46789 * 173.75405 * 5 4 2 8 8 C 1.52993 * 109.47598 * 295.08558 * 7 5 4 9 9 C 1.52999 * 109.47152 * 294.17040 * 8 7 5 10 10 C 1.53001 * 109.47531 * 179.97438 * 9 8 7 11 11 C 1.53005 * 109.46992 * 59.99370 * 10 9 8 12 12 C 1.52999 * 109.47132 * 300.00244 * 11 10 9 13 13 C 1.52995 * 109.47476 * 174.16404 * 8 7 5 14 14 N 1.46898 * 109.46923 * 293.75292 * 5 4 2 15 15 H 1.00894 * 109.47665 * 54.08714 * 14 5 4 16 16 H 1.00901 * 109.47516 * 294.08078 * 14 5 4 17 17 C 1.46904 * 109.46984 * 174.08712 * 14 5 4 18 18 C 1.50696 * 109.47198 * 185.11754 * 17 14 5 19 19 C 1.37956 * 120.06237 * 257.39528 * 18 17 14 20 20 C 1.38389 * 120.12115 * 179.97438 * 19 18 17 21 21 C 1.38350 * 120.25041 * 359.70085 * 20 19 18 22 22 C 1.37992 * 120.11428 * 0.55600 * 21 20 19 23 23 C 1.39367 * 119.88040 * 359.46435 * 22 21 20 24 Xx 1.57007 * 120.12266 * 180.23360 * 23 22 21 25 24 O 1.42000 * 119.99734 * 46.13275 * 24 23 22 26 25 O 1.41999 * 119.99958 * 226.13848 * 24 23 22 27 26 H 1.09004 * 109.46626 * 241.07952 * 4 2 1 28 27 H 1.08998 * 109.47505 * 121.07554 * 4 2 1 29 28 H 1.09002 * 109.47247 * 55.09364 * 7 5 4 30 29 H 1.09005 * 109.46939 * 175.08496 * 7 5 4 31 30 H 1.09003 * 109.46931 * 54.16469 * 8 7 5 32 31 H 1.09003 * 109.46736 * 299.99548 * 9 8 7 33 32 H 1.09000 * 109.47799 * 59.99282 * 9 8 7 34 33 H 1.09003 * 109.46961 * 299.99679 * 10 9 8 35 34 H 1.08996 * 109.47313 * 179.97438 * 10 9 8 36 35 H 1.09004 * 109.46739 * 180.02562 * 11 10 9 37 36 H 1.08994 * 109.47228 * 60.00344 * 11 10 9 38 37 H 1.09003 * 109.47251 * 299.99954 * 12 11 10 39 38 H 1.09001 * 109.46722 * 179.97438 * 12 11 10 40 39 H 1.09000 * 109.47531 * 300.00042 * 13 8 7 41 40 H 1.08994 * 109.47291 * 60.00649 * 13 8 7 42 41 H 1.08993 * 109.47395 * 65.11467 * 17 14 5 43 42 H 1.09003 * 109.47007 * 305.11047 * 17 14 5 44 43 H 1.07999 * 119.93724 * 359.97387 * 19 18 17 45 44 H 1.08009 * 119.87548 * 179.97438 * 20 19 18 46 45 H 1.07992 * 119.94362 * 180.29811 * 21 20 19 47 46 H 1.08008 * 120.05896 * 179.74684 * 22 21 20 48 47 H 0.96698 * 114.00078 * 0.02562 * 25 24 23 49 48 H 0.96708 * 114.00240 * 5.16775 * 26 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 1.9727 -1.3051 -0.0006 5 6 0.9786 -2.4679 -0.0282 6 1 0.2943 -2.3410 -0.8670 7 6 1.7397 -3.7857 -0.1858 8 6 2.4355 -3.8132 -1.5480 9 6 1.3828 -3.8394 -2.6580 10 6 2.0785 -3.8663 -4.0204 11 6 2.9563 -5.1156 -4.1202 12 6 4.0090 -5.0892 -3.0103 13 6 3.3129 -5.0627 -1.6476 14 7 0.2159 -2.4899 1.2270 15 1 -0.2075 -1.5868 1.3793 16 1 0.8360 -2.7042 1.9937 17 6 -0.8331 -3.5150 1.1447 18 6 -1.6942 -3.4530 2.3799 19 6 -1.5297 -4.3842 3.3844 20 6 -2.3194 -4.3280 4.5194 21 6 -3.2733 -3.3354 4.6565 22 6 -3.4499 -2.4020 3.6556 23 6 -2.6577 -2.4539 2.5102 24 8 -2.9599 -0.0135 1.6953 25 8 -2.9144 -1.8085 0.0144 26 1 2.5848 -1.3716 0.8989 27 1 2.6138 -1.3542 -0.8807 28 1 2.4852 -3.8716 0.6048 29 1 1.0406 -4.6193 -0.1179 30 1 3.0562 -2.9238 -1.6570 31 1 0.7621 -4.7288 -2.5490 32 1 0.7577 -2.9493 -2.5871 33 1 2.6990 -2.9767 -4.1291 34 1 1.3286 -3.8854 -4.8111 35 1 3.4523 -5.1344 -5.0907 36 1 2.3359 -6.0051 -4.0115 37 1 4.6295 -4.1996 -3.1190 38 1 4.6340 -5.9794 -3.0812 39 1 4.0629 -5.0440 -0.8569 40 1 2.6922 -5.9521 -1.5387 41 1 -0.3733 -4.5004 1.0714 42 1 -1.4487 -3.3348 0.2633 43 1 -0.7833 -5.1583 3.2847 44 1 -2.1876 -5.0594 5.3032 45 1 -3.8835 -3.2934 5.5465 46 1 -4.1976 -1.6298 3.7618 47 1 -2.9044 0.1729 2.6425 48 1 -2.9096 -2.7685 -0.1025 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018500228.mol2 49 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:20:21 Heat of formation + Delta-G solvation = 34.461587 kcal Electronic energy + Delta-G solvation = -29319.716966 eV Core-core repulsion = 25304.281165 eV Total energy + Delta-G solvation = -4015.435801 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.205 amu Computer time = 3.42 seconds Orbital eigenvalues (eV) -42.40607 -40.60207 -39.48391 -39.05679 -35.25168 -34.97671 -33.59110 -33.41479 -33.04118 -31.94742 -31.64410 -31.10474 -27.94332 -27.32538 -24.25586 -23.89338 -23.29057 -22.79542 -21.81082 -20.86515 -20.24426 -19.34054 -18.36001 -17.90133 -17.03071 -16.91014 -16.49049 -16.24785 -16.01521 -15.88546 -15.75744 -15.74059 -15.40801 -15.23894 -14.98321 -14.91889 -14.69511 -14.30859 -14.06162 -13.84040 -13.45477 -13.34171 -13.08530 -12.92516 -12.86751 -12.66836 -12.59426 -12.13494 -11.97564 -11.68038 -11.58432 -11.48872 -11.26164 -10.99037 -10.84343 -10.63433 -10.60644 -10.46177 -10.32811 -10.26815 -9.68300 -6.91652 -2.75575 -0.63968 -0.30242 1.11682 2.12784 2.46002 2.85341 2.86233 2.93062 3.12887 3.30201 3.44449 3.51235 3.72682 3.78281 3.80379 3.85950 3.87881 3.92716 4.02498 4.04792 4.16951 4.21986 4.29103 4.34941 4.45368 4.52161 4.54401 4.58472 4.64267 4.66372 4.70432 4.73371 4.79465 4.80599 4.90228 4.94809 5.01300 5.06410 5.06778 5.20383 5.27627 5.31098 5.31584 5.35688 5.43630 5.48454 5.63426 6.15628 6.43114 8.04549 8.16650 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.702 6.702 2 C 0.445 3.555 3 O -0.754 6.754 4 C -0.190 4.190 5 C 0.069 3.931 6 H 0.109 0.891 7 C -0.123 4.123 8 C -0.089 4.089 9 C -0.121 4.121 10 C -0.129 4.129 11 C -0.117 4.117 12 C -0.127 4.127 13 C -0.103 4.103 14 N -0.496 5.496 15 H 0.425 0.575 16 H 0.437 0.563 17 C 0.028 3.972 18 C -0.132 4.132 19 C -0.026 4.026 20 C -0.091 4.091 21 C -0.048 4.048 22 C -0.130 4.130 23 C 0.204 3.796 24 O -0.631 6.631 25 O -0.619 6.619 26 H 0.115 0.885 27 H 0.101 0.899 28 H 0.123 0.877 29 H 0.133 0.867 30 H 0.056 0.944 31 H 0.091 0.909 32 H 0.042 0.958 33 H 0.039 0.961 34 H 0.053 0.947 35 H 0.048 0.952 36 H 0.074 0.926 37 H 0.044 0.956 38 H 0.068 0.932 39 H 0.078 0.922 40 H 0.087 0.913 41 H 0.215 0.785 42 H 0.126 0.874 43 H 0.230 0.770 44 H 0.198 0.802 45 H 0.190 0.810 46 H 0.162 0.838 47 H 0.320 0.680 48 H 0.318 0.682 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.491 -28.834 16.436 33.194 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 -0.619 6.619 2 C 0.284 3.716 3 O -0.673 6.673 4 C -0.229 4.229 5 C -0.034 4.034 6 H 0.127 0.873 7 C -0.160 4.160 8 C -0.108 4.108 9 C -0.158 4.158 10 C -0.167 4.167 11 C -0.155 4.155 12 C -0.165 4.165 13 C -0.140 4.140 14 N 0.007 4.993 15 H 0.262 0.738 16 H 0.272 0.728 17 C -0.092 4.092 18 C -0.133 4.133 19 C -0.044 4.044 20 C -0.108 4.108 21 C -0.066 4.066 22 C -0.148 4.148 23 C 0.190 3.810 24 O -0.455 6.455 25 O -0.445 6.445 26 H 0.133 0.867 27 H 0.119 0.881 28 H 0.142 0.858 29 H 0.151 0.849 30 H 0.075 0.925 31 H 0.109 0.891 32 H 0.061 0.939 33 H 0.058 0.942 34 H 0.071 0.929 35 H 0.067 0.933 36 H 0.093 0.907 37 H 0.063 0.937 38 H 0.086 0.914 39 H 0.097 0.903 40 H 0.105 0.895 41 H 0.232 0.768 42 H 0.144 0.856 43 H 0.246 0.754 44 H 0.216 0.784 45 H 0.207 0.793 46 H 0.179 0.821 47 H 0.151 0.849 48 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges -0.814 -27.958 15.428 31.942 hybrid contribution -0.319 2.077 -0.868 2.274 sum -1.133 -25.880 14.560 29.716 Atomic orbital electron populations 1.90810 1.18335 1.90841 1.61939 1.19750 0.86821 0.89129 0.75899 1.90721 1.74764 1.38519 1.63253 1.22819 0.99621 0.94008 1.06436 1.22817 0.95526 0.98876 0.86219 0.87323 1.22305 1.01456 0.92589 0.99637 1.21176 0.96603 0.99429 0.93612 1.21714 0.97845 1.02165 0.94088 1.21569 0.98903 0.98105 0.98128 1.21519 0.97583 0.97798 0.98583 1.21593 0.97692 1.01506 0.95715 1.21523 0.98768 0.97267 0.96428 1.44357 1.17330 1.20139 1.17490 0.73822 0.72809 1.23081 0.90825 0.96990 0.98346 1.20383 0.98219 0.94902 0.99814 1.22139 0.99460 0.94877 0.87876 1.22389 0.91987 0.97499 0.98888 1.22009 0.97996 0.90164 0.96434 1.22076 1.00760 1.02584 0.89343 1.30121 1.00229 0.76761 0.73887 1.94308 1.98827 1.30990 1.21335 1.94506 1.99641 1.20333 1.30018 0.86693 0.88074 0.85846 0.84946 0.92539 0.89077 0.93917 0.94183 0.92862 0.93312 0.90713 0.93666 0.91354 0.90322 0.89455 0.76832 0.85628 0.75398 0.78448 0.79325 0.82101 0.84870 0.84767 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 45. 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 -25.15 15.08 19.05 0.29 -24.86 16 2 C 0.44 13.59 7.76 71.24 0.55 14.15 16 3 O -0.75 -34.29 18.00 19.04 0.34 -33.94 16 4 C -0.19 -1.12 5.34 29.85 0.16 -0.96 16 5 C 0.07 -0.64 1.43 44.92 0.06 -0.58 16 6 H 0.11 -0.16 6.03 -2.39 -0.01 -0.17 16 7 C -0.12 2.53 4.04 30.59 0.12 2.65 16 8 C -0.09 0.94 2.06 -10.80 -0.02 0.92 16 9 C -0.12 0.70 4.98 30.59 0.15 0.86 16 10 C -0.13 0.06 5.92 30.60 0.18 0.25 16 11 C -0.12 0.42 5.92 30.60 0.18 0.60 16 12 C -0.13 0.74 5.92 30.61 0.18 0.92 16 13 C -0.10 1.28 5.21 30.61 0.16 1.44 16 14 N -0.50 8.55 1.58 -495.59 -0.78 7.77 16 15 H 0.42 -1.40 6.15 -89.70 -0.55 -1.96 16 16 H 0.44 -12.86 8.63 -89.69 -0.77 -13.63 16 17 C 0.03 -0.70 4.89 85.56 0.42 -0.28 16 18 C -0.13 3.08 5.37 -19.65 -0.11 2.98 16 19 C -0.03 0.85 9.66 22.24 0.21 1.07 16 20 C -0.09 2.74 10.04 22.33 0.22 2.97 16 21 C -0.05 1.17 10.03 22.24 0.22 1.40 16 22 C -0.13 1.96 9.85 22.48 0.22 2.18 16 23 C 0.20 -2.13 8.82 22.83 0.20 -1.93 16 24 O -0.63 -15.60 17.89 -127.47 -2.28 -17.88 16 25 O -0.62 -10.54 16.76 -127.47 -2.14 -12.68 16 26 H 0.11 -0.17 8.14 -2.39 -0.02 -0.19 16 27 H 0.10 0.78 6.18 -2.39 -0.01 0.77 16 28 H 0.12 -3.30 8.14 -2.39 -0.02 -3.32 16 29 H 0.13 -4.01 6.32 -2.38 -0.02 -4.03 16 30 H 0.06 -0.23 6.19 -2.39 -0.01 -0.25 16 31 H 0.09 -1.02 8.14 -2.39 -0.02 -1.04 16 32 H 0.04 -0.01 6.49 -2.39 -0.02 -0.03 16 33 H 0.04 0.16 8.14 -2.39 -0.02 0.14 16 34 H 0.05 0.06 8.14 -2.39 -0.02 0.04 16 35 H 0.05 -0.06 8.14 -2.38 -0.02 -0.08 16 36 H 0.07 -0.46 8.14 -2.39 -0.02 -0.48 16 37 H 0.04 -0.09 8.14 -2.39 -0.02 -0.11 16 38 H 0.07 -0.45 8.14 -2.39 -0.02 -0.47 16 39 H 0.08 -1.13 8.14 -2.39 -0.02 -1.15 16 40 H 0.09 -1.43 8.14 -2.39 -0.02 -1.45 16 41 H 0.21 -8.38 6.30 -2.39 -0.02 -8.39 16 42 H 0.13 -2.13 4.61 -2.39 -0.01 -2.14 16 43 H 0.23 -9.89 8.02 -2.91 -0.02 -9.92 16 44 H 0.20 -7.12 8.06 -2.91 -0.02 -7.14 16 45 H 0.19 -5.32 8.06 -2.91 -0.02 -5.34 16 46 H 0.16 -2.02 8.06 -2.91 -0.02 -2.04 16 47 H 0.32 4.28 8.81 -74.06 -0.65 3.63 16 48 H 0.32 0.81 6.74 -74.05 -0.50 0.31 16 Total: 0.00 -107.06 370.80 -4.32 -111.39 By element: Atomic # 1 Polarization: -55.55 SS G_CDS: -2.89 Total: -58.43 kcal Atomic # 6 Polarization: 25.50 SS G_CDS: 3.13 Total: 28.64 kcal Atomic # 7 Polarization: 8.55 SS G_CDS: -0.78 Total: 7.77 kcal Atomic # 8 Polarization: -85.58 SS G_CDS: -3.79 Total: -89.36 kcal Total: -107.06 -4.32 -111.39 kcal The number of atoms in the molecule is 48 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. REAL300018500228.mol2 49 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 145.851 kcal (2) G-P(sol) polarization free energy of solvation -107.065 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 38.786 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.324 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -111.389 kcal (6) G-S(sol) free energy of system = (1) + (5) 34.462 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.42 seconds