Wall clock time and date at job start Fri Jan 17 2020 01:34:20 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 C 2 2 O 1.42905 * 1 3 3 C 1.35914 * 116.99927 * 2 1 4 4 C 1.38424 * 119.97492 * 359.97438 * 3 2 1 5 5 C 1.39670 * 119.77651 * 179.97438 * 4 3 2 6 6 C 1.47561 * 120.13193 * 180.02562 * 5 4 3 7 7 O 1.22283 * 119.99756 * 359.97438 * 6 5 4 8 8 O 1.22292 * 119.99841 * 180.02562 * 6 5 4 9 9 C 1.39699 * 119.73741 * 0.02562 * 5 4 3 10 10 C 1.37973 * 119.95192 * 359.74680 * 9 5 4 11 11 C 1.38274 * 120.21698 * 0.52568 * 10 9 5 12 12 C 1.50703 * 119.86148 * 179.72353 * 11 10 9 13 13 N 1.46906 * 109.46961 * 259.72389 * 12 11 10 14 14 H 1.00907 * 109.46405 * 60.00564 * 13 12 11 15 15 H 1.00896 * 109.47329 * 300.00747 * 13 12 11 16 16 C 1.46897 * 109.46864 * 180.02562 * 13 12 11 17 17 C 1.50706 * 109.46900 * 180.02562 * 16 13 12 18 18 C 1.38368 * 119.87987 * 269.72825 * 17 16 13 19 19 C 1.37977 * 120.11866 * 179.76599 * 18 17 16 20 20 C 1.39386 * 119.87751 * 0.52862 * 19 18 17 21 Xx 1.56996 * 120.12036 * 179.69855 * 20 19 18 22 21 O 1.41997 * 120.00232 * 180.02562 * 21 20 19 23 22 O 1.41999 * 120.00066 * 0.02765 * 21 20 19 24 23 C 1.39389 * 119.75925 * 359.72991 * 20 19 18 25 24 C 1.37977 * 119.87474 * 359.97438 * 24 20 19 26 25 H 1.09000 * 109.46522 * 179.97438 * 1 2 3 27 26 H 1.09006 * 109.46714 * 299.99301 * 1 2 3 28 27 H 1.08996 * 109.47500 * 59.99358 * 1 2 3 29 28 H 1.07993 * 120.11220 * 359.97386 * 4 3 2 30 29 H 1.08001 * 120.02870 * 180.02562 * 9 5 4 31 30 H 1.07992 * 119.89012 * 180.24955 * 10 9 5 32 31 H 1.09000 * 109.46651 * 139.73408 * 12 11 10 33 32 H 1.08991 * 109.47467 * 19.72925 * 12 11 10 34 33 H 1.09000 * 109.46743 * 60.01022 * 16 13 12 35 34 H 1.09000 * 109.47313 * 300.00205 * 16 13 12 36 35 H 1.08003 * 119.93508 * 0.02562 * 18 17 16 37 36 H 1.08001 * 120.05866 * 180.23724 * 19 18 17 38 37 H 0.96697 * 114.00283 * 180.02562 * 22 21 20 39 38 H 0.96702 * 114.00184 * 179.97438 * 23 21 20 40 39 H 1.07999 * 120.06265 * 179.97438 * 24 20 19 41 40 H 1.07997 * 119.93666 * 180.02562 * 25 24 20 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 1.4291 0.0000 0.0000 3 6 2.0461 1.2110 0.0000 4 6 1.2916 2.3716 -0.0005 5 6 1.9300 3.6139 0.0000 6 6 1.1335 4.8560 0.0000 7 8 -0.0880 4.7990 -0.0009 8 8 1.6950 5.9424 0.0000 9 6 3.3256 3.6758 0.0005 10 6 4.0668 2.5120 0.0058 11 6 3.4328 1.2832 -0.0004 12 6 4.2503 0.0171 -0.0009 13 7 4.3138 -0.5242 -1.3651 14 1 4.7437 0.1540 -1.9762 15 1 3.3804 -0.7263 -1.6905 16 6 5.1101 -1.7586 -1.3654 17 6 5.1758 -2.3136 -2.7650 18 6 4.2160 -3.2124 -3.1959 19 6 4.2687 -3.7199 -4.4778 20 6 5.2973 -3.3341 -5.3357 21 8 6.4160 -3.5191 -7.6648 22 8 4.3801 -4.8319 -7.2399 23 6 6.2645 -2.4325 -4.8946 24 6 6.1987 -1.9266 -3.6126 25 1 -0.3632 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8901 27 1 -0.3634 0.5139 -0.8899 28 1 0.2131 2.3167 -0.0014 29 1 3.8241 4.6339 0.0014 30 1 5.1456 2.5610 0.0103 31 1 3.7859 -0.7154 0.6593 32 1 5.2586 0.2355 0.3507 33 1 4.6453 -2.4909 -0.7053 34 1 6.1185 -1.5406 -1.0137 35 1 3.4219 -3.5139 -2.5288 36 1 3.5169 -4.4184 -4.8144 37 1 6.3747 -3.9277 -8.5402 38 1 4.5061 -5.1325 -8.1503 39 1 7.0639 -2.1305 -5.5550 40 1 6.9473 -1.2276 -3.2699 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018708828.mol2 41 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 01:34:20 Heat of formation + Delta-G solvation = 39.285274 kcal Electronic energy + Delta-G solvation = -25660.289183 eV Core-core repulsion = 21563.852415 eV Total energy + Delta-G solvation = -4096.436768 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -42.10108 -41.23161 -39.89964 -39.55526 -37.90497 -35.18774 -33.97701 -33.19809 -32.89324 -32.59240 -32.15446 -31.16012 -28.42578 -27.79355 -26.37310 -24.39315 -23.71025 -23.18165 -22.69096 -21.02211 -19.69410 -18.92658 -18.28943 -17.43254 -17.27954 -16.92572 -16.80945 -16.62881 -16.57564 -16.18382 -15.80864 -15.77967 -15.72160 -15.56257 -15.30129 -14.98052 -14.76521 -14.59424 -14.46446 -13.70602 -13.43566 -13.33696 -13.07138 -13.02930 -12.56130 -12.37658 -12.31796 -12.07087 -11.39361 -11.29295 -10.85980 -10.73500 -10.62436 -10.50256 -10.30617 -10.01520 -9.98141 -9.32608 -6.68898 -2.82997 -0.90825 -0.36958 -0.21253 0.36340 1.28002 1.95404 2.10680 2.40569 2.73355 2.75513 3.11329 3.12765 3.35153 3.41608 3.45498 3.60115 3.60882 3.79660 3.83858 4.12594 4.18214 4.21905 4.25466 4.34612 4.36689 4.41319 4.45657 4.50725 4.57766 4.62204 4.72125 4.75736 4.78358 4.81757 4.89011 4.94804 5.11776 5.15319 5.27925 5.63473 5.70704 6.16543 6.26768 6.44707 7.76030 8.04904 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.020 3.980 2 O -0.292 6.292 3 C 0.145 3.855 4 C -0.196 4.196 5 C -0.122 4.122 6 C 0.480 3.520 7 O -0.734 6.734 8 O -0.729 6.729 9 C -0.145 4.145 10 C -0.037 4.037 11 C -0.152 4.152 12 C 0.079 3.921 13 N -0.508 5.508 14 H 0.442 0.558 15 H 0.435 0.565 16 C 0.058 3.942 17 C -0.109 4.109 18 C -0.018 4.018 19 C -0.125 4.125 20 C 0.324 3.676 21 O -0.751 6.751 22 O -0.753 6.753 23 C -0.124 4.124 24 C -0.014 4.014 25 H 0.146 0.854 26 H 0.035 0.965 27 H 0.046 0.954 28 H 0.104 0.896 29 H 0.103 0.897 30 H 0.204 0.796 31 H 0.163 0.837 32 H 0.192 0.808 33 H 0.183 0.817 34 H 0.195 0.805 35 H 0.225 0.775 36 H 0.164 0.836 37 H 0.333 0.667 38 H 0.333 0.667 39 H 0.166 0.834 40 H 0.232 0.768 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.186 -27.476 6.238 34.087 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 -0.074 4.074 2 O -0.205 6.205 3 C 0.098 3.902 4 C -0.215 4.215 5 C -0.124 4.124 6 C 0.320 3.680 7 O -0.653 6.653 8 O -0.647 6.647 9 C -0.163 4.163 10 C -0.054 4.054 11 C -0.153 4.153 12 C -0.042 4.042 13 N -0.001 5.001 14 H 0.277 0.723 15 H 0.268 0.732 16 C -0.062 4.062 17 C -0.109 4.109 18 C -0.035 4.035 19 C -0.143 4.143 20 C 0.319 3.681 21 O -0.583 6.583 22 O -0.585 6.585 23 C -0.142 4.142 24 C -0.031 4.031 25 H 0.164 0.836 26 H 0.054 0.946 27 H 0.065 0.935 28 H 0.122 0.878 29 H 0.121 0.879 30 H 0.221 0.779 31 H 0.181 0.819 32 H 0.209 0.791 33 H 0.201 0.799 34 H 0.212 0.788 35 H 0.242 0.758 36 H 0.181 0.819 37 H 0.168 0.832 38 H 0.168 0.832 39 H 0.183 0.817 40 H 0.249 0.751 Dipole moment (debyes) X Y Z Total from point charges 19.113 -26.900 7.955 33.944 hybrid contribution -1.580 0.389 -3.655 4.001 sum 17.533 -26.511 4.300 32.073 Atomic orbital electron populations 1.23276 0.77106 1.06028 1.01026 1.85807 1.22188 1.24094 1.88439 1.18851 0.92801 0.83022 0.95476 1.21497 1.00557 0.92473 1.07008 1.21756 0.96961 0.95779 0.97935 1.18017 0.86209 0.87896 0.75865 1.90684 1.20073 1.91599 1.62899 1.90697 1.77047 1.34334 1.62671 1.21489 0.91706 1.01279 1.01854 1.21469 1.02125 0.88381 0.93445 1.19228 0.88081 0.96536 1.11462 1.22430 1.06884 0.92881 0.81964 1.44352 1.20847 1.17347 1.17515 0.72327 0.73244 1.22823 1.04688 0.86538 0.92173 1.20513 0.94760 0.98296 0.97343 1.21987 1.00262 0.93053 0.88204 1.22160 0.97962 1.03072 0.91078 1.29217 1.01046 0.95899 0.41948 1.93351 1.59960 1.71599 1.33378 1.93355 1.59647 1.74307 1.31192 1.22208 0.99369 0.94752 0.97830 1.22031 0.99333 0.97214 0.84497 0.83585 0.94595 0.93523 0.87814 0.87914 0.77937 0.81902 0.79115 0.79950 0.78798 0.75825 0.81857 0.83198 0.83236 0.81658 0.75134 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 C 0.02 -0.24 9.81 113.37 1.11 0.87 16 2 O -0.29 5.50 9.55 -92.58 -0.88 4.62 16 3 C 0.14 -1.56 6.65 22.46 0.15 -1.41 16 4 C -0.20 -2.07 8.58 22.66 0.19 -1.88 16 5 C -0.12 -2.74 5.87 -20.12 -0.12 -2.86 16 6 C 0.48 21.74 8.01 70.28 0.56 22.31 16 7 O -0.73 -38.81 17.24 17.84 0.31 -38.50 16 8 O -0.73 -38.41 17.24 17.80 0.31 -38.10 16 9 C -0.14 -1.25 9.59 22.56 0.22 -1.03 16 10 C -0.04 0.56 9.64 22.22 0.21 0.77 16 11 C -0.15 3.70 5.37 -19.70 -0.11 3.59 16 12 C 0.08 -3.76 5.16 85.56 0.44 -3.32 16 13 N -0.51 28.30 1.74 -521.97 -0.91 27.39 16 14 H 0.44 -25.83 8.66 -89.69 -0.78 -26.60 16 15 H 0.43 -23.54 8.49 -89.70 -0.76 -24.30 16 16 C 0.06 -3.45 5.50 85.56 0.47 -2.98 16 17 C -0.11 5.15 5.36 -19.80 -0.11 5.04 16 18 C -0.02 0.71 9.68 22.24 0.22 0.93 16 19 C -0.13 2.87 9.75 22.48 0.22 3.09 16 20 C 0.32 -4.12 9.79 22.82 0.22 -3.89 16 21 O -0.75 -10.96 17.25 -127.47 -2.20 -13.16 16 22 O -0.75 -11.17 17.25 -127.47 -2.20 -13.37 16 23 C -0.12 2.92 9.75 22.49 0.22 3.14 16 24 C -0.01 0.56 9.68 22.24 0.22 0.78 16 25 H 0.15 -2.91 8.14 -2.39 -0.02 -2.93 16 26 H 0.04 -0.17 7.66 -2.38 -0.02 -0.19 16 27 H 0.05 -0.34 7.66 -2.39 -0.02 -0.36 16 28 H 0.10 1.79 5.88 -2.91 -0.02 1.77 16 29 H 0.10 1.56 7.64 -2.91 -0.02 1.54 16 30 H 0.20 -5.76 8.03 -2.91 -0.02 -5.79 16 31 H 0.16 -8.07 7.84 -2.39 -0.02 -8.08 16 32 H 0.19 -10.61 7.99 -2.39 -0.02 -10.63 16 33 H 0.18 -11.53 8.08 -2.39 -0.02 -11.55 16 34 H 0.19 -12.72 8.08 -2.39 -0.02 -12.74 16 35 H 0.23 -10.88 8.06 -2.91 -0.02 -10.91 16 36 H 0.16 -2.83 7.77 -2.91 -0.02 -2.85 16 37 H 0.33 4.25 8.90 -74.06 -0.66 3.60 16 38 H 0.33 4.31 8.90 -74.06 -0.66 3.65 16 39 H 0.17 -3.01 7.77 -2.91 -0.02 -3.04 16 40 H 0.23 -11.78 8.06 -2.91 -0.02 -11.81 16 Total: 0.00 -164.59 352.10 -4.59 -169.19 By element: Atomic # 1 Polarization: -118.07 SS G_CDS: -3.14 Total: -121.22 kcal Atomic # 6 Polarization: 19.02 SS G_CDS: 4.12 Total: 23.14 kcal Atomic # 7 Polarization: 28.30 SS G_CDS: -0.91 Total: 27.39 kcal Atomic # 8 Polarization: -93.84 SS G_CDS: -4.67 Total: -98.51 kcal Total: -164.59 -4.59 -169.19 kcal The number of atoms in the molecule is 40 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. REAL300018708828.mol2 41 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 208.471 kcal (2) G-P(sol) polarization free energy of solvation -164.592 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 43.879 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.594 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -169.186 kcal (6) G-S(sol) free energy of system = (1) + (5) 39.285 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds