Wall clock time and date at job start Thu Jan 16 2020 23:57:28 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 O 1.42904 * 1 3 3 C 1.42900 * 113.99917 * 2 1 4 4 C 1.50703 * 109.47032 * 180.02562 * 3 2 1 5 5 C 1.38235 * 119.87640 * 90.00211 * 4 3 2 6 6 C 1.39045 * 120.24949 * 179.97438 * 5 4 3 7 7 N 1.39709 * 119.99628 * 180.02562 * 6 5 4 8 8 C 1.46506 * 119.99680 * 179.97438 * 7 6 5 9 9 C 1.50699 * 109.46928 * 179.97438 * 8 7 6 10 10 C 1.37961 * 120.06226 * 260.00390 * 9 8 7 11 11 C 1.38390 * 120.12066 * 180.02562 * 10 9 8 12 12 C 1.38349 * 120.24837 * 359.97438 * 11 10 9 13 13 C 1.38000 * 120.11868 * 359.97438 * 12 11 10 14 14 C 1.39372 * 119.87812 * 359.77241 * 13 12 11 15 Xx 1.56998 * 120.12333 * 180.22894 * 14 13 12 16 15 O 1.41997 * 120.00066 * 180.27233 * 15 14 13 17 16 O 1.41999 * 119.99701 * 0.27082 * 15 14 13 18 17 C 1.38600 * 120.00088 * 0.27461 * 6 5 4 19 18 C 1.39640 * 119.76532 * 359.47521 * 18 6 5 20 19 C 1.47551 * 120.12937 * 180.27522 * 19 18 6 21 20 O 1.22293 * 120.00376 * 180.23686 * 20 19 18 22 21 O 1.22296 * 119.99799 * 0.22997 * 20 19 18 23 22 C 1.37983 * 119.88255 * 269.98259 * 4 3 2 24 23 H 1.09003 * 109.47138 * 59.99519 * 1 2 3 25 24 H 1.08993 * 109.46843 * 179.97438 * 1 2 3 26 25 H 1.09005 * 109.46578 * 299.99781 * 1 2 3 27 26 H 1.08999 * 109.46925 * 60.00858 * 3 2 1 28 27 H 1.08995 * 109.47732 * 300.00398 * 3 2 1 29 28 H 1.08001 * 119.87744 * 359.97438 * 5 4 3 30 29 H 0.96995 * 120.00212 * 0.27131 * 7 6 5 31 30 H 1.09000 * 109.47212 * 300.00018 * 8 7 6 32 31 H 1.09001 * 109.46577 * 60.00092 * 8 7 6 33 32 H 1.07996 * 119.93366 * 359.97040 * 10 9 8 34 33 H 1.07999 * 119.87774 * 179.97438 * 11 10 9 35 34 H 1.07992 * 119.94182 * 179.97438 * 12 11 10 36 35 H 1.08007 * 120.05856 * 180.02562 * 13 12 11 37 36 H 0.96697 * 113.99800 * 179.97438 * 16 15 14 38 37 H 0.96704 * 114.00347 * 180.02562 * 17 15 14 39 38 H 1.08003 * 120.11736 * 179.74771 * 18 6 5 40 39 H 1.08001 * 120.00230 * 359.97438 * 23 4 3 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 8 1.4290 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5126 1.1865 -0.0006 5 6 4.1985 1.1324 -1.1996 6 6 5.5846 1.0231 -1.2092 7 7 6.2726 0.9694 -2.4240 8 6 7.7331 0.8548 -2.4342 9 6 8.2240 0.8160 -3.8584 10 6 8.5525 -0.3895 -4.4436 11 6 9.0039 -0.4265 -5.7513 12 6 9.1279 0.7435 -6.4791 13 6 8.8012 1.9547 -5.9041 14 6 8.3410 1.9974 -4.5893 15 8 7.4995 3.4127 -2.5894 16 8 8.0834 4.5735 -4.6777 17 6 6.2833 0.9623 -0.0137 18 6 5.5912 1.0222 1.1976 19 6 6.3275 0.9643 2.4749 20 8 5.7187 1.0126 3.5344 21 8 7.5466 0.8679 2.4741 22 6 4.1984 1.1323 1.1955 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 -0.0005 25 1 -0.3633 0.5138 0.8901 26 1 1.6887 1.8463 0.8901 27 1 1.6886 1.8465 -0.8899 28 1 3.6558 1.1751 -2.1323 29 1 5.7837 1.0123 -3.2606 30 1 8.1685 1.7133 -1.9227 31 1 8.0292 -0.0612 -1.9230 32 1 8.4580 -1.3057 -3.8797 33 1 9.2603 -1.3723 -6.2053 34 1 9.4810 0.7089 -7.4991 35 1 8.8980 2.8674 -6.4734 36 1 7.2921 4.3022 -2.2721 37 1 7.8279 5.3677 -4.1887 38 1 7.3597 0.8733 -0.0191 39 1 3.6586 1.1756 2.1299 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 REAL300018348558.mol2 40 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:57:28 Heat of formation + Delta-G solvation = -24.526527 kcal Electronic energy + Delta-G solvation = -25925.957406 eV Core-core repulsion = 21840.409290 eV Total energy + Delta-G solvation = -4085.548116 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.134 amu Computer time = 1.46 seconds Orbital eigenvalues (eV) -41.39832 -40.76276 -39.40232 -38.76762 -37.06489 -35.09531 -33.66364 -32.87758 -32.33359 -31.94118 -31.45468 -30.47752 -28.24356 -27.22517 -26.19193 -24.95645 -23.79441 -22.82660 -21.98723 -20.63206 -18.61556 -18.02553 -17.34442 -17.32995 -17.08720 -17.00869 -16.59193 -16.34551 -15.99990 -15.85025 -15.81792 -15.78889 -15.40734 -14.87350 -14.70440 -14.51430 -14.21094 -14.15871 -13.72516 -13.49357 -13.24033 -13.18682 -12.85893 -12.57297 -12.49079 -12.23825 -11.25543 -10.65010 -10.63279 -10.57023 -10.53532 -10.50435 -10.41712 -10.05402 -9.97007 -9.93052 -9.59759 -8.51096 -6.27163 -2.48083 -0.55620 -0.30148 -0.06838 0.23429 1.74673 2.20186 2.23754 2.76799 3.01576 3.04478 3.44327 3.48417 3.55377 3.66932 3.76009 3.80167 3.90273 3.97931 4.02158 4.09131 4.19054 4.21244 4.39008 4.49611 4.53207 4.59699 4.60765 4.63374 4.69977 4.85682 4.86802 4.90640 4.96072 5.02428 5.19630 5.28990 5.34288 5.44877 5.74117 6.11933 6.20029 6.74239 7.19922 7.75031 8.11728 Molecular weight = 303.13amu Principal moments of inertia in cm(-1) A = 0.012362 B = 0.004155 C = 0.003651 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2264.427823 B = 6736.981816 C = 7666.900167 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.024 3.976 2 O -0.410 6.410 3 C 0.109 3.891 4 C -0.073 4.073 5 C -0.103 4.103 6 C 0.189 3.811 7 N -0.555 5.555 8 C 0.143 3.857 9 C -0.116 4.116 10 C -0.041 4.041 11 C -0.081 4.081 12 C -0.037 4.037 13 C -0.132 4.132 14 C 0.314 3.686 15 O -0.794 6.794 16 O -0.983 6.983 17 C -0.107 4.107 18 C -0.146 4.146 19 C 0.503 3.497 20 O -0.720 6.720 21 O -0.721 6.721 22 C -0.065 4.065 23 H 0.061 0.939 24 H 0.097 0.903 25 H 0.047 0.953 26 H 0.066 0.934 27 H 0.094 0.906 28 H 0.177 0.823 29 H 0.422 0.578 30 H 0.096 0.904 31 H 0.146 0.854 32 H 0.211 0.789 33 H 0.216 0.784 34 H 0.210 0.790 35 H 0.152 0.848 36 H 0.292 0.708 37 H 0.270 0.730 38 H 0.124 0.876 39 H 0.121 0.879 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.300 -15.264 -24.765 29.766 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 -0.072 4.072 2 O -0.330 6.330 3 C 0.033 3.967 4 C -0.074 4.074 5 C -0.123 4.123 6 C 0.080 3.920 7 N -0.201 5.201 8 C 0.020 3.980 9 C -0.116 4.116 10 C -0.058 4.058 11 C -0.098 4.098 12 C -0.055 4.055 13 C -0.149 4.149 14 C 0.305 3.695 15 O -0.611 6.611 16 O -0.802 6.802 17 C -0.127 4.127 18 C -0.149 4.149 19 C 0.342 3.658 20 O -0.638 6.638 21 O -0.639 6.639 22 C -0.084 4.084 23 H 0.079 0.921 24 H 0.116 0.884 25 H 0.065 0.935 26 H 0.084 0.916 27 H 0.112 0.888 28 H 0.194 0.806 29 H 0.261 0.739 30 H 0.112 0.888 31 H 0.163 0.837 32 H 0.228 0.772 33 H 0.233 0.767 34 H 0.227 0.773 35 H 0.169 0.831 36 H 0.124 0.876 37 H 0.098 0.902 38 H 0.142 0.858 39 H 0.139 0.861 Dipole moment (debyes) X Y Z Total from point charges -5.341 -16.600 -25.086 30.551 hybrid contribution -0.591 3.491 1.534 3.859 sum -5.932 -13.109 -23.552 27.599 Atomic orbital electron populations 1.22984 0.78964 1.04013 1.01235 1.87936 1.21826 1.27518 1.95681 1.21365 0.86848 0.85467 1.03056 1.19639 0.96119 1.00160 0.91444 1.21156 0.90753 1.00609 0.99742 1.17807 0.91988 0.97027 0.85206 1.45284 1.06782 1.61786 1.06281 1.21118 0.79826 1.03507 0.93554 1.20546 1.06049 0.87721 0.97309 1.22038 0.94546 0.92915 0.96330 1.22376 0.93798 1.01248 0.92391 1.22024 0.95203 0.85563 1.02675 1.22085 0.99618 1.02305 0.90921 1.28795 1.03854 0.49933 0.86956 1.93258 1.95851 1.24341 1.47660 1.93402 1.92783 1.33874 1.60092 1.21106 1.00446 1.00753 0.90400 1.21816 0.95710 1.00495 0.96904 1.17380 0.85809 0.75900 0.86724 1.90670 1.74233 1.62913 1.36009 1.90668 1.19348 1.62546 1.91308 1.21471 0.92693 0.95200 0.99018 0.92057 0.88443 0.93466 0.91578 0.88831 0.80585 0.73900 0.88797 0.83729 0.77240 0.76731 0.77322 0.83052 0.87559 0.90171 0.85784 0.86092 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 0.02 0.39 11.01 113.37 1.25 1.63 16 2 O -0.41 -10.34 10.69 -148.98 -1.59 -11.93 16 3 C 0.11 2.64 6.05 71.24 0.43 3.07 16 4 C -0.07 -2.35 5.50 -19.92 -0.11 -2.46 16 5 C -0.10 -2.87 9.53 22.46 0.21 -2.66 16 6 C 0.19 6.12 6.65 38.17 0.25 6.37 16 7 N -0.55 -13.94 4.93 -343.24 -1.69 -15.63 16 8 C 0.14 3.58 4.07 85.63 0.35 3.93 16 9 C -0.12 -2.09 5.28 -19.65 -0.10 -2.19 16 10 C -0.04 -0.16 9.66 22.24 0.21 0.05 16 11 C -0.08 0.11 10.04 22.33 0.22 0.34 16 12 C -0.04 -0.14 10.03 22.24 0.22 0.09 16 13 C -0.13 -2.52 9.75 22.49 0.22 -2.30 16 14 C 0.31 9.02 9.76 22.83 0.22 9.25 16 15 O -0.79 -41.83 13.34 -127.47 -1.70 -43.53 16 16 O -0.98 -60.42 17.25 -127.47 -2.20 -62.62 16 17 C -0.11 -4.67 8.86 22.70 0.20 -4.47 16 18 C -0.15 -7.67 5.87 -20.13 -0.12 -7.79 16 19 C 0.50 34.25 8.01 70.28 0.56 34.82 16 20 O -0.72 -52.78 17.24 17.80 0.31 -52.47 16 21 O -0.72 -52.82 17.24 17.79 0.31 -52.52 16 22 C -0.06 -2.84 9.24 22.57 0.21 -2.63 16 23 H 0.06 0.73 8.14 -2.39 -0.02 0.71 16 24 H 0.10 1.32 8.14 -2.39 -0.02 1.30 16 25 H 0.05 0.72 8.14 -2.38 -0.02 0.70 16 26 H 0.07 1.57 8.08 -2.39 -0.02 1.55 16 27 H 0.09 1.65 8.08 -2.39 -0.02 1.63 16 28 H 0.18 3.24 8.06 -2.91 -0.02 3.22 16 29 H 0.42 8.19 8.47 -92.71 -0.79 7.40 16 30 H 0.10 3.62 5.61 -2.39 -0.01 3.61 16 31 H 0.15 2.58 7.80 -2.39 -0.02 2.56 16 32 H 0.21 -0.75 8.03 -2.91 -0.02 -0.77 16 33 H 0.22 -2.40 8.06 -2.91 -0.02 -2.42 16 34 H 0.21 -1.04 8.06 -2.91 -0.02 -1.06 16 35 H 0.15 3.74 7.77 -2.91 -0.02 3.72 16 36 H 0.29 16.52 8.90 -74.06 -0.66 15.86 16 37 H 0.27 16.85 8.90 -74.05 -0.66 16.19 16 38 H 0.12 5.69 6.31 -2.91 -0.02 5.67 16 39 H 0.12 5.57 7.64 -2.91 -0.02 5.54 16 Total: -1.00 -133.53 344.21 -4.72 -138.25 By element: Atomic # 1 Polarization: 67.80 SS G_CDS: -2.39 Total: 65.41 kcal Atomic # 6 Polarization: 30.79 SS G_CDS: 4.24 Total: 35.03 kcal Atomic # 7 Polarization: -13.94 SS G_CDS: -1.69 Total: -15.63 kcal Atomic # 8 Polarization: -218.19 SS G_CDS: -4.88 Total: -223.07 kcal Total: -133.53 -4.72 -138.25 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. REAL300018348558.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 113.723 kcal (2) G-P(sol) polarization free energy of solvation -133.533 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -19.810 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.717 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -138.249 kcal (6) G-S(sol) free energy of system = (1) + (5) -24.527 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.46 seconds