Wall clock time and date at job start Fri Jan 17 2020 01:11:21 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 1.22297 * 1 3 3 O 1.22289 * 119.99640 * 2 1 4 4 C 1.47535 * 119.99837 * 179.97438 * 2 1 3 5 5 C 1.39715 * 120.16096 * 0.02562 * 4 2 1 6 6 C 1.37918 * 119.83909 * 180.02562 * 5 4 2 7 7 C 1.38384 * 120.15927 * 359.96684 * 6 5 4 8 8 C 1.50706 * 119.83798 * 180.02562 * 7 6 5 9 9 C 1.52992 * 115.55376 * 40.65392 * 8 7 6 10 10 N 1.46894 * 109.47191 * 80.41730 * 9 8 7 11 11 H 1.00901 * 109.47728 * 304.95018 * 10 9 8 12 12 H 1.00906 * 109.47153 * 64.94983 * 10 9 8 13 13 C 1.46900 * 109.47445 * 184.94694 * 10 9 8 14 14 C 1.50702 * 109.47155 * 180.02562 * 13 10 9 15 15 C 1.38369 * 119.87806 * 269.72361 * 14 13 10 16 16 C 1.37973 * 120.12017 * 179.76956 * 15 14 13 17 17 C 1.39385 * 119.87897 * 0.52521 * 16 15 14 18 Xx 1.56998 * 120.12209 * 179.70193 * 17 16 15 19 18 O 1.42005 * 119.99951 * 180.02562 * 18 17 16 20 19 O 1.41999 * 120.00292 * 0.02856 * 18 17 16 21 20 C 1.39389 * 119.75962 * 359.73152 * 17 16 15 22 21 C 1.37984 * 119.87427 * 359.97438 * 21 17 16 23 22 C 1.52999 * 117.49619 * 186.32568 * 8 7 6 24 23 C 1.53000 * 60.03405 * 107.49770 * 23 8 7 25 24 C 1.38381 * 120.32227 * 0.28272 * 7 6 5 26 25 C 1.37925 * 120.15742 * 359.48975 * 25 7 6 27 26 H 1.07998 * 120.08301 * 359.97438 * 5 4 2 28 27 H 1.08006 * 119.92189 * 180.02562 * 6 5 4 29 28 H 1.08997 * 109.47267 * 200.42328 * 9 8 7 30 29 H 1.09006 * 109.47022 * 320.42403 * 9 8 7 31 30 H 1.08998 * 109.47142 * 300.00087 * 13 10 9 32 31 H 1.08996 * 109.47029 * 60.00475 * 13 10 9 33 32 H 1.08000 * 119.94015 * 0.02562 * 15 14 13 34 33 H 1.07999 * 120.06195 * 180.23838 * 16 15 14 35 34 H 0.96700 * 114.00274 * 180.02562 * 19 18 17 36 35 H 0.96704 * 114.00312 * 179.97438 * 20 18 17 37 36 H 1.08001 * 120.06765 * 179.97438 * 21 17 16 38 37 H 1.07999 * 119.93979 * 180.02562 * 22 21 17 39 38 H 1.09003 * 117.50064 * 215.00050 * 23 8 7 40 39 H 1.08999 * 117.49719 * 359.97438 * 23 8 7 41 40 H 1.08998 * 117.49975 * 107.49768 * 24 23 8 42 41 H 1.08994 * 117.50173 * 252.52193 * 24 23 8 43 42 H 1.08003 * 119.92356 * 179.71634 * 25 7 6 44 43 H 1.07997 * 120.07814 * 180.27244 * 26 25 7 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 1.2230 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9606 -1.2777 0.0006 5 6 1.2654 -2.4896 0.0006 6 6 1.9617 -3.6802 0.0016 7 6 3.3455 -3.6763 0.0020 8 6 4.0990 -4.9814 0.0026 9 6 3.5223 -6.0768 -0.8965 10 7 3.9392 -5.8404 -2.2850 11 1 3.6694 -4.9089 -2.5634 12 1 4.9413 -5.9357 -2.3562 13 6 3.2904 -6.8217 -3.1649 14 6 3.7187 -6.5796 -4.5894 15 6 2.9853 -5.7254 -5.3939 16 6 3.3756 -5.4964 -6.6973 17 6 4.5045 -6.1358 -7.2067 18 8 6.1000 -6.5381 -9.2075 19 8 4.2022 -5.0046 -9.5175 20 6 5.2365 -6.9994 -6.3934 21 6 4.8407 -7.2164 -5.0895 22 6 5.6203 -4.9187 0.1525 23 6 4.7579 -5.4169 1.3139 24 6 4.0408 -2.4798 0.0072 25 6 3.3578 -1.2815 0.0015 26 1 0.1854 -2.4942 0.0006 27 1 1.4256 -4.6178 0.0012 28 1 3.8903 -7.0484 -0.5670 29 1 2.4341 -6.0608 -0.8362 30 1 3.5820 -7.8280 -2.8643 31 1 2.2081 -6.7188 -3.0881 32 1 2.1082 -5.2339 -4.9996 33 1 2.8047 -4.8266 -7.3233 34 1 6.2950 -6.3210 -10.1295 35 1 4.5531 -4.9136 -10.4140 36 1 6.1119 -7.4978 -6.7831 37 1 5.4073 -7.8850 -4.4584 38 1 6.2104 -5.6578 -0.3894 39 1 6.0762 -3.9335 0.2503 40 1 4.7804 -6.4838 1.5361 41 1 4.6459 -4.7593 2.1759 42 1 5.1208 -2.4843 0.0121 43 1 3.9018 -0.3485 0.0011 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018579104.mol2 44 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 01:11:21 Heat of formation + Delta-G solvation = 104.325860 kcal Electronic energy + Delta-G solvation = -26832.238919 eV Core-core repulsion = 22773.540955 eV Total energy + Delta-G solvation = -4058.697964 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.158 amu Computer time = 1.11 seconds Orbital eigenvalues (eV) -42.10544 -41.01235 -40.10869 -38.96120 -37.34355 -35.13806 -33.34977 -33.08694 -32.91834 -32.60869 -31.97361 -31.52060 -28.54503 -26.52543 -25.09077 -24.42324 -23.75253 -22.96460 -22.66225 -21.31814 -20.36379 -19.79821 -18.55037 -17.83244 -17.27515 -16.89718 -16.77897 -16.46687 -16.23658 -16.17517 -15.80999 -15.69301 -15.65820 -15.32194 -15.09026 -15.00068 -14.79032 -14.57819 -14.42743 -13.94003 -13.61234 -13.56094 -13.37131 -13.10166 -12.60065 -12.40192 -12.26572 -11.94355 -11.48368 -11.40833 -11.30556 -11.17218 -10.86745 -10.76408 -10.57366 -10.46095 -10.31963 -9.90843 -9.90742 -9.52573 -6.70202 -2.85096 -0.92655 -0.40036 0.05103 0.45527 1.13814 1.91222 2.39101 2.69134 2.72098 2.84273 3.10005 3.11098 3.30666 3.39650 3.42378 3.48945 3.56331 3.71004 3.80754 3.99945 4.05208 4.05791 4.08876 4.15713 4.22998 4.28138 4.38477 4.52063 4.54774 4.56936 4.61690 4.69216 4.74867 4.76741 4.87163 4.90708 4.97485 5.07570 5.09323 5.11642 5.25152 5.38497 5.44062 5.50299 5.80731 6.06787 6.25450 6.43642 7.81557 8.11920 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.734 6.734 2 C 0.482 3.518 3 O -0.739 6.739 4 C -0.181 4.181 5 C -0.095 4.095 6 C -0.100 4.100 7 C -0.044 4.044 8 C -0.117 4.117 9 C 0.049 3.951 10 N -0.509 5.509 11 H 0.434 0.566 12 H 0.444 0.556 13 C 0.057 3.943 14 C -0.108 4.108 15 C -0.025 4.025 16 C -0.130 4.130 17 C 0.326 3.674 18 O -0.744 6.744 19 O -0.759 6.759 20 C -0.119 4.119 21 C -0.007 4.007 22 C -0.165 4.165 23 C -0.150 4.150 24 C -0.116 4.116 25 C -0.103 4.103 26 H 0.103 0.897 27 H 0.187 0.813 28 H 0.191 0.809 29 H 0.155 0.845 30 H 0.201 0.799 31 H 0.174 0.826 32 H 0.213 0.787 33 H 0.156 0.844 34 H 0.335 0.665 35 H 0.332 0.668 36 H 0.172 0.828 37 H 0.241 0.759 38 H 0.160 0.840 39 H 0.083 0.917 40 H 0.144 0.856 41 H 0.065 0.935 42 H 0.154 0.846 43 H 0.087 0.913 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.347 -40.154 1.241 42.332 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 -0.653 6.653 2 C 0.323 3.677 3 O -0.658 6.658 4 C -0.183 4.183 5 C -0.113 4.113 6 C -0.117 4.117 7 C -0.044 4.044 8 C -0.117 4.117 9 C -0.073 4.073 10 N -0.001 5.001 11 H 0.267 0.733 12 H 0.279 0.721 13 C -0.064 4.064 14 C -0.108 4.108 15 C -0.042 4.042 16 C -0.148 4.148 17 C 0.320 3.680 18 O -0.576 6.576 19 O -0.591 6.591 20 C -0.136 4.136 21 C -0.024 4.024 22 C -0.202 4.202 23 C -0.187 4.187 24 C -0.133 4.133 25 C -0.122 4.122 26 H 0.121 0.879 27 H 0.204 0.796 28 H 0.208 0.792 29 H 0.173 0.827 30 H 0.218 0.782 31 H 0.192 0.808 32 H 0.229 0.771 33 H 0.174 0.826 34 H 0.169 0.831 35 H 0.167 0.833 36 H 0.189 0.811 37 H 0.257 0.743 38 H 0.178 0.822 39 H 0.102 0.898 40 H 0.162 0.838 41 H 0.084 0.916 42 H 0.172 0.828 43 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges 12.492 -40.282 2.816 42.269 hybrid contribution 0.535 3.018 -3.196 4.429 sum 13.028 -37.264 -0.380 39.477 Atomic orbital electron populations 1.90663 1.19749 1.91761 1.63092 1.18026 0.86034 0.88049 0.75566 1.90676 1.74425 1.37577 1.63169 1.21811 0.96173 0.96972 1.03304 1.21470 1.00046 0.92273 0.97527 1.21263 0.93630 0.96934 0.99904 1.19334 0.92427 0.93308 0.99376 1.20265 0.95200 0.92284 1.03960 1.23405 1.06961 1.00948 0.75958 1.44217 1.21423 1.19784 1.14709 0.73333 0.72057 1.22818 1.05052 0.97450 0.81087 1.20494 0.95123 0.96994 0.98201 1.21914 1.00863 0.96138 0.85334 1.22091 0.94262 1.01671 0.96755 1.29188 0.95884 1.02746 0.40171 1.93337 1.59927 1.74288 1.30055 1.93369 1.58013 1.76265 1.31433 1.22270 1.02898 0.96881 0.91550 1.22069 0.95358 0.97548 0.87446 1.23548 0.89513 1.04795 1.02311 1.23258 1.00802 1.03982 0.90702 1.21254 1.00901 0.90506 1.00683 1.21379 0.92704 0.99724 0.98363 0.87924 0.79622 0.79187 0.82733 0.78177 0.80811 0.77080 0.82624 0.83055 0.83323 0.81082 0.74276 0.82236 0.89804 0.83767 0.91647 0.82822 0.89421 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 -0.73 -40.26 17.25 17.79 0.31 -39.95 16 2 C 0.48 23.38 8.01 70.27 0.56 23.94 16 3 O -0.74 -41.84 17.25 17.81 0.31 -41.53 16 4 C -0.18 -4.74 5.87 -20.11 -0.12 -4.86 16 5 C -0.09 -1.09 9.60 22.55 0.22 -0.88 16 6 C -0.10 1.08 9.25 22.23 0.21 1.28 16 7 C -0.04 0.75 5.32 -19.79 -0.11 0.64 16 8 C -0.12 4.07 2.04 -52.90 -0.11 3.96 16 9 C 0.05 -2.55 5.21 86.30 0.45 -2.10 16 10 N -0.51 29.91 1.75 -517.96 -0.91 29.00 16 11 H 0.43 -23.97 8.52 -89.69 -0.76 -24.74 16 12 H 0.44 -28.40 8.26 -89.69 -0.74 -29.14 16 13 C 0.06 -3.40 5.49 85.56 0.47 -2.93 16 14 C -0.11 5.09 5.36 -19.80 -0.11 4.98 16 15 C -0.03 0.92 9.68 22.24 0.22 1.14 16 16 C -0.13 2.59 9.75 22.48 0.22 2.81 16 17 C 0.33 -3.88 9.80 22.82 0.22 -3.66 16 18 O -0.74 -10.52 17.25 -127.47 -2.20 -12.72 16 19 O -0.76 -12.92 17.25 -127.47 -2.20 -15.11 16 20 C -0.12 2.94 9.75 22.49 0.22 3.16 16 21 C -0.01 0.31 9.68 22.24 0.22 0.53 16 22 C -0.17 5.63 9.24 30.59 0.28 5.91 16 23 C -0.15 4.39 9.89 30.62 0.30 4.69 16 24 C -0.12 0.49 9.37 22.23 0.21 0.70 16 25 C -0.10 -1.66 9.60 22.55 0.22 -1.44 16 26 H 0.10 1.72 7.65 -2.91 -0.02 1.70 16 27 H 0.19 -4.53 6.75 -2.91 -0.02 -4.55 16 28 H 0.19 -11.59 7.95 -2.39 -0.02 -11.61 16 29 H 0.15 -8.24 6.42 -2.38 -0.02 -8.26 16 30 H 0.20 -13.57 8.08 -2.39 -0.02 -13.58 16 31 H 0.17 -10.75 8.05 -2.39 -0.02 -10.77 16 32 H 0.21 -9.05 8.06 -2.91 -0.02 -9.07 16 33 H 0.16 -1.97 7.77 -2.91 -0.02 -1.99 16 34 H 0.33 4.19 8.90 -74.06 -0.66 3.53 16 35 H 0.33 4.93 8.90 -74.05 -0.66 4.27 16 36 H 0.17 -3.51 7.77 -2.91 -0.02 -3.53 16 37 H 0.24 -13.10 8.06 -2.91 -0.02 -13.12 16 38 H 0.16 -7.15 8.01 -2.39 -0.02 -7.17 16 39 H 0.08 -2.17 6.11 -2.39 -0.01 -2.18 16 40 H 0.14 -5.15 8.08 -2.39 -0.02 -5.17 16 41 H 0.06 -1.19 8.14 -2.39 -0.02 -1.21 16 42 H 0.15 -1.71 5.95 -2.91 -0.02 -1.73 16 43 H 0.09 2.06 7.65 -2.91 -0.02 2.04 16 Total: 0.00 -174.48 368.72 -4.26 -178.74 By element: Atomic # 1 Polarization: -133.17 SS G_CDS: -3.14 Total: -136.31 kcal Atomic # 6 Polarization: 34.31 SS G_CDS: 3.57 Total: 37.88 kcal Atomic # 7 Polarization: 29.91 SS G_CDS: -0.91 Total: 29.00 kcal Atomic # 8 Polarization: -105.53 SS G_CDS: -3.78 Total: -109.32 kcal Total: -174.48 -4.26 -178.74 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. REAL300018579104.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 283.071 kcal (2) G-P(sol) polarization free energy of solvation -174.481 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 108.589 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.263 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -178.745 kcal (6) G-S(sol) free energy of system = (1) + (5) 104.326 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.11 seconds