Wall clock time and date at job start Mon Jan 13 2020 22:42:49 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 1.21923 * 1 3 3 O 1.21922 * 119.99472 * 2 1 4 4 C 1.50695 * 120.00340 * 180.02562 * 2 1 3 5 5 H 1.08998 * 110.67491 * 121.77828 * 4 2 1 6 6 C 1.54889 * 110.75769 * 358.53862 * 4 2 1 7 7 C 1.54258 * 104.19752 * 203.74835 * 6 4 2 8 8 C 1.53873 * 106.59914 * 23.60742 * 7 6 4 9 9 H 1.09004 * 110.03388 * 240.66329 * 8 7 6 10 10 C 1.50702 * 110.03035 * 119.28958 * 8 7 6 11 11 O 1.21283 * 119.99509 * 241.45153 * 10 8 7 12 12 N 1.34774 * 120.00307 * 61.45293 * 10 8 7 13 13 C 1.47538 * 125.65901 * 0.02711 * 12 10 8 14 14 C 1.55135 * 105.08569 * 203.96613 * 13 12 10 15 15 C 1.53958 * 101.42206 * 324.19517 * 14 13 12 16 16 C 1.52503 * 115.78537 * 264.91111 * 15 14 13 17 17 C 1.54015 * 86.68063 * 266.65537 * 16 15 14 18 18 C 1.52998 * 113.57469 * 220.92366 * 17 16 15 19 Xx 1.56997 * 109.47078 * 272.75451 * 18 17 16 20 19 O 1.41996 * 120.00074 * 0.02562 * 19 18 17 21 20 O 1.42007 * 120.00152 * 180.02562 * 19 18 17 22 21 C 1.52501 * 115.80033 * 163.39613 * 15 14 13 23 22 C 1.47597 * 125.79733 * 180.02562 * 12 10 8 24 23 C 1.54258 * 106.59883 * 0.02562 * 8 7 6 25 24 H 1.09004 * 110.48512 * 85.06432 * 6 4 2 26 25 H 1.09007 * 110.59688 * 322.48091 * 6 4 2 27 26 H 1.09003 * 110.03238 * 264.32567 * 7 6 4 28 27 H 1.08998 * 110.07796 * 142.91954 * 7 6 4 29 28 H 1.09002 * 110.33819 * 85.03122 * 13 12 10 30 29 H 1.08996 * 110.33493 * 322.89550 * 13 12 10 31 30 H 1.08997 * 111.03782 * 82.23413 * 14 13 12 32 31 H 1.08995 * 111.03196 * 206.12167 * 14 13 12 33 32 H 1.09001 * 113.68338 * 21.10438 * 16 15 14 34 33 H 1.09006 * 113.67512 * 152.21160 * 16 15 14 35 34 H 1.09003 * 113.57355 * 90.14834 * 17 16 15 36 35 H 1.08995 * 109.47402 * 32.75628 * 18 17 16 37 36 H 1.09003 * 109.47156 * 152.75651 * 18 17 16 38 37 H 0.96700 * 114.00240 * 179.97438 * 20 19 18 39 38 H 0.96694 * 114.00214 * 180.02562 * 21 19 18 40 39 H 1.08999 * 113.67490 * 207.77496 * 22 15 14 41 40 H 1.08996 * 113.68073 * 338.78973 * 22 15 14 42 41 H 1.09000 * 109.94641 * 58.65175 * 23 12 10 43 42 H 1.09003 * 109.96933 * 297.39042 * 23 12 10 44 43 H 1.09001 * 110.49058 * 95.07071 * 24 8 7 45 44 H 1.09010 * 110.48456 * 217.71136 * 24 8 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 1.2192 0.0000 0.0000 3 8 1.8287 1.0559 0.0000 4 6 1.9728 -1.3050 -0.0006 5 1 2.6303 -1.3693 -0.8675 6 6 0.9934 -2.5044 0.0358 7 6 1.8276 -3.6559 0.6340 8 6 2.9591 -3.0028 1.4468 9 1 3.9275 -3.2982 1.0429 10 6 2.8575 -3.4116 2.8938 11 8 2.6810 -2.5712 3.7503 12 7 2.9628 -4.7108 3.2361 13 6 3.1780 -5.8318 2.3013 14 6 2.6234 -7.0813 3.0348 15 6 3.0066 -6.7735 4.4938 16 6 4.3182 -7.3829 4.9779 17 6 3.4753 -8.5646 5.4928 18 6 3.9184 -9.0809 6.8632 19 8 5.4943 -10.4982 5.3738 20 8 5.6234 -10.7843 7.8132 21 6 2.2825 -7.5924 5.5571 22 6 2.8825 -5.2517 4.6071 23 6 2.7728 -1.4773 1.3148 24 1 0.6617 -2.7568 -0.9714 25 1 0.1379 -2.2817 0.6736 26 1 2.2468 -4.2675 -0.1650 27 1 1.2055 -4.2692 1.2859 28 1 4.2413 -5.9544 2.0952 29 1 2.6302 -5.6625 1.3744 30 1 1.5418 -7.1536 2.9213 31 1 3.1129 -7.9899 2.6844 32 1 5.0006 -7.6506 4.1712 33 1 4.8003 -6.8108 5.7706 34 1 3.3490 -9.3618 4.7603 35 1 4.3004 -8.2513 7.4580 36 1 3.0678 -9.5326 7.3737 37 1 6.1918 -11.1678 5.3602 38 1 6.3103 -11.4304 7.5992 39 1 2.1866 -7.0798 6.5143 40 1 1.3437 -8.0255 5.2121 41 1 1.9244 -4.9884 5.0551 42 1 3.6983 -4.8555 5.2119 43 1 2.2061 -1.0875 2.1604 44 1 3.7399 -0.9798 1.2406 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850844.mol2 45 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 22:42:49 Heat of formation + Delta-G solvation = -116.962938 kcal Electronic energy + Delta-G solvation = -26692.367200 eV Core-core repulsion = 22649.102446 eV Total energy + Delta-G solvation = -4043.264755 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 1.94 seconds Orbital eigenvalues (eV) -42.06052 -40.89733 -39.74675 -37.52174 -37.15839 -34.94004 -32.80446 -32.30812 -32.15981 -30.72823 -30.08087 -29.71969 -27.53209 -26.99843 -24.41695 -23.18021 -22.27737 -21.53406 -20.25277 -19.89127 -19.26174 -17.98075 -17.44738 -16.90777 -16.87975 -16.44209 -15.98719 -15.82241 -15.65460 -15.42020 -15.31146 -15.03816 -14.81005 -14.71165 -14.33336 -14.07588 -13.86088 -13.63000 -13.38191 -13.20187 -12.90149 -12.83865 -12.53912 -12.26905 -12.20263 -11.90948 -11.80447 -11.62720 -11.55518 -11.49578 -11.34112 -10.94025 -10.80059 -10.78956 -10.37807 -10.30267 -9.89362 -9.69384 -9.51614 -6.30051 -1.86380 1.54994 1.89762 2.80990 2.98533 3.07024 3.15326 3.31876 3.40250 3.48671 3.56483 3.64187 3.69620 3.77200 3.90897 4.10854 4.21801 4.32821 4.39350 4.44364 4.47362 4.49667 4.58847 4.61732 4.62152 4.67597 4.72576 4.77146 4.82793 4.83913 4.94513 4.96146 4.97737 5.03080 5.07045 5.22425 5.22789 5.27901 5.30894 5.41155 5.48811 6.41727 6.61714 6.81848 7.10984 7.98978 8.31329 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.039417 B = 0.002876 C = 0.002835 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 710.175783 B = 9733.688457 C = 9873.669720 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.735 6.735 2 C 0.470 3.530 3 O -0.748 6.748 4 C -0.152 4.152 5 H 0.091 0.909 6 C -0.098 4.098 7 C -0.094 4.094 8 C -0.098 4.098 9 H 0.132 0.868 10 C 0.532 3.468 11 O -0.589 6.589 12 N -0.616 5.616 13 C 0.081 3.919 14 C -0.106 4.106 15 C -0.088 4.088 16 C -0.123 4.123 17 C -0.161 4.161 18 C 0.400 3.600 19 O -0.740 6.740 20 O -0.809 6.809 21 C -0.065 4.065 22 C 0.116 3.884 23 C -0.083 4.083 24 H 0.073 0.927 25 H 0.035 0.965 26 H 0.116 0.884 27 H 0.079 0.921 28 H 0.080 0.920 29 H 0.095 0.905 30 H 0.096 0.904 31 H 0.106 0.894 32 H 0.073 0.927 33 H 0.105 0.895 34 H 0.139 0.861 35 H 0.174 0.826 36 H 0.186 0.814 37 H 0.326 0.674 38 H 0.321 0.679 39 H 0.129 0.871 40 H 0.123 0.877 41 H 0.068 0.932 42 H 0.065 0.935 43 H 0.035 0.965 44 H 0.062 0.938 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.260 -28.264 11.508 30.813 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 0.310 3.690 3 O -0.668 6.668 4 C -0.172 4.172 5 H 0.109 0.891 6 C -0.136 4.136 7 C -0.131 4.131 8 C -0.119 4.119 9 H 0.150 0.850 10 C 0.322 3.678 11 O -0.469 6.469 12 N -0.350 5.350 13 C -0.040 4.040 14 C -0.143 4.143 15 C -0.089 4.089 16 C -0.160 4.160 17 C -0.179 4.179 18 C 0.361 3.639 19 O -0.572 6.572 20 O -0.641 6.641 21 C -0.102 4.102 22 C -0.006 4.006 23 C -0.122 4.122 24 H 0.092 0.908 25 H 0.054 0.946 26 H 0.135 0.865 27 H 0.098 0.902 28 H 0.099 0.901 29 H 0.113 0.887 30 H 0.114 0.886 31 H 0.124 0.876 32 H 0.092 0.908 33 H 0.123 0.877 34 H 0.156 0.844 35 H 0.192 0.808 36 H 0.203 0.797 37 H 0.159 0.841 38 H 0.154 0.846 39 H 0.147 0.853 40 H 0.142 0.858 41 H 0.086 0.914 42 H 0.083 0.917 43 H 0.054 0.946 44 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges 2.818 -26.321 12.126 29.117 hybrid contribution 1.549 -0.388 -0.349 1.635 sum 4.367 -26.709 11.777 29.515 Atomic orbital electron populations 1.90532 1.20096 1.91642 1.63064 1.19340 0.86224 0.88792 0.74656 1.90551 1.74597 1.37911 1.63723 1.22901 0.98646 0.96729 0.98966 0.89117 1.22083 0.97042 0.93410 1.01082 1.22189 0.94848 0.96608 0.99494 1.21931 1.03327 0.94923 0.91753 0.84989 1.20523 0.75060 0.81111 0.91136 1.90686 1.51334 1.51681 1.53244 1.48586 1.71208 1.05292 1.09883 1.22863 1.02288 0.84818 0.94044 1.22584 1.02931 0.97207 0.91601 1.21888 0.98254 0.91833 0.96913 1.23169 0.95773 0.94633 1.02466 1.24046 0.98413 0.98024 0.97418 1.32977 0.64085 0.68020 0.98793 1.93394 1.59542 1.62518 1.41744 1.93370 1.59964 1.63709 1.47034 1.23090 0.94830 0.91467 1.00782 1.21923 1.02054 0.93085 0.83555 1.21908 0.99169 0.95360 0.95717 0.90789 0.94561 0.86522 0.90210 0.90132 0.88662 0.88592 0.87611 0.90850 0.87688 0.84388 0.80819 0.79689 0.84061 0.84575 0.85266 0.85831 0.91353 0.91656 0.94633 0.91950 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 -55.43 16.64 19.05 0.32 -55.12 16 2 C 0.47 32.81 7.36 71.23 0.52 33.33 16 3 O -0.75 -57.79 17.98 19.05 0.34 -57.44 16 4 C -0.15 -7.69 3.37 -10.24 -0.03 -7.73 16 5 H 0.09 4.15 8.14 -2.39 -0.02 4.13 16 6 C -0.10 -4.03 5.89 31.67 0.19 -3.84 16 7 C -0.09 -2.49 4.64 31.32 0.15 -2.34 16 8 C -0.10 -3.00 2.80 -10.82 -0.03 -3.03 16 9 H 0.13 3.03 8.14 -2.39 -0.02 3.01 16 10 C 0.53 16.53 7.00 87.66 0.61 17.15 16 11 O -0.59 -24.76 15.75 -3.04 -0.05 -24.81 16 12 N -0.62 -11.97 3.29 -811.94 -2.67 -14.64 16 13 C 0.08 0.87 6.48 86.91 0.56 1.43 16 14 C -0.11 -0.46 6.26 31.65 0.20 -0.26 16 15 C -0.09 -0.31 0.94 -52.17 -0.05 -0.36 16 16 C -0.12 -0.46 6.86 30.77 0.21 -0.24 16 17 C -0.16 0.13 3.19 -10.12 -0.03 0.10 16 18 C 0.40 -0.26 9.53 71.98 0.69 0.42 16 19 O -0.74 -18.93 16.53 -127.47 -2.11 -21.04 16 20 O -0.81 -24.29 17.78 -127.47 -2.27 -26.56 16 21 C -0.06 0.30 6.96 30.77 0.21 0.51 16 22 C 0.12 1.52 6.39 86.21 0.55 2.07 16 23 C -0.08 -3.78 5.57 31.67 0.18 -3.60 16 24 H 0.07 2.76 8.14 -2.38 -0.02 2.74 16 25 H 0.04 1.74 7.46 -2.38 -0.02 1.72 16 26 H 0.12 2.04 7.86 -2.39 -0.02 2.03 16 27 H 0.08 1.85 6.89 -2.39 -0.02 1.83 16 28 H 0.08 0.76 8.14 -2.39 -0.02 0.74 16 29 H 0.10 0.95 5.23 -2.39 -0.01 0.93 16 30 H 0.10 0.30 8.14 -2.39 -0.02 0.28 16 31 H 0.11 0.23 8.06 -2.39 -0.02 0.21 16 32 H 0.07 0.62 8.12 -2.39 -0.02 0.60 16 33 H 0.10 0.23 7.77 -2.38 -0.02 0.21 16 34 H 0.14 0.37 7.73 -2.39 -0.02 0.35 16 35 H 0.17 -1.30 7.85 -2.39 -0.02 -1.31 16 36 H 0.19 -1.79 8.14 -2.39 -0.02 -1.81 16 37 H 0.33 8.15 8.90 -74.06 -0.66 7.49 16 38 H 0.32 9.10 8.90 -74.06 -0.66 8.45 16 39 H 0.13 -1.19 8.10 -2.39 -0.02 -1.21 16 40 H 0.12 -0.87 8.12 -2.39 -0.02 -0.89 16 41 H 0.07 0.99 8.09 -2.39 -0.02 0.97 16 42 H 0.07 0.95 7.86 -2.39 -0.02 0.93 16 43 H 0.03 1.91 6.79 -2.39 -0.02 1.89 16 44 H 0.06 2.76 8.14 -2.38 -0.02 2.74 16 Total: -1.00 -125.73 351.94 -4.22 -129.95 By element: Atomic # 1 Polarization: 37.75 SS G_CDS: -1.71 Total: 36.04 kcal Atomic # 6 Polarization: 29.69 SS G_CDS: 3.92 Total: 33.61 kcal Atomic # 7 Polarization: -11.97 SS G_CDS: -2.67 Total: -14.64 kcal Atomic # 8 Polarization: -181.20 SS G_CDS: -3.76 Total: -184.97 kcal Total: -125.73 -4.22 -129.95 kcal The number of atoms in the molecule is 44 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. REAL300009850844.mol2 45 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 12.986 kcal (2) G-P(sol) polarization free energy of solvation -125.732 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -112.747 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.216 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -129.949 kcal (6) G-S(sol) free energy of system = (1) + (5) -116.963 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.94 seconds