Wall clock time and date at job start Mon Jan 13 2020 22:43:45 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 1.21917 * 1 3 3 O 1.21918 * 120.00130 * 2 1 4 4 C 1.50701 * 119.99826 * 180.02562 * 2 1 3 5 5 C 1.50700 * 109.81514 * 307.76161 * 4 2 1 6 6 O 1.21281 * 119.99880 * 119.12191 * 5 4 2 7 7 N 1.34776 * 119.99857 * 299.12544 * 5 4 2 8 8 C 1.47533 * 125.65668 * 4.48280 * 7 5 4 9 9 C 1.55392 * 104.86957 * 155.96411 * 8 7 5 10 10 C 1.53952 * 101.31623 * 36.07351 * 9 8 7 11 11 C 1.52498 * 115.79003 * 94.90560 * 10 9 8 12 12 C 1.54014 * 86.67982 * 93.33480 * 11 10 9 13 13 C 1.52999 * 113.64401 * 139.09227 * 12 11 10 14 Xx 1.56999 * 109.47191 * 87.21139 * 13 12 11 15 14 O 1.42005 * 119.99952 * 149.99693 * 14 13 12 16 15 O 1.41998 * 119.99934 * 330.00067 * 14 13 12 17 16 C 1.52498 * 115.79647 * 196.41967 * 10 9 8 18 17 C 1.47334 * 125.65844 * 184.78526 * 7 5 4 19 18 C 1.53026 * 109.64248 * 68.29068 * 4 2 1 20 19 C 1.50068 * 110.14616 * 169.11919 * 19 4 2 21 20 C 1.29447 * 124.07793 * 342.86326 * 20 19 4 22 21 C 1.50546 * 124.15777 * 0.41933 * 21 20 19 23 22 C 1.53028 * 109.88967 * 342.99309 * 22 21 20 24 23 H 1.08999 * 110.33610 * 274.94538 * 8 7 5 25 24 H 1.08997 * 110.33759 * 37.18879 * 8 7 5 26 25 H 1.08999 * 111.25193 * 277.99533 * 9 8 7 27 26 H 1.08998 * 110.94600 * 154.00755 * 9 8 7 28 27 H 1.09001 * 113.68030 * 207.77930 * 11 10 9 29 28 H 1.09004 * 113.67875 * 338.89383 * 11 10 9 30 29 H 1.08994 * 113.58078 * 269.85694 * 12 11 10 31 30 H 1.09009 * 109.47422 * 207.21152 * 13 12 11 32 31 H 1.08996 * 109.47370 * 327.21185 * 13 12 11 33 32 H 0.96698 * 113.99767 * 179.97438 * 15 14 13 34 33 H 0.96705 * 113.99573 * 180.02562 * 16 14 13 35 34 H 1.08998 * 113.68294 * 21.11717 * 17 10 9 36 35 H 1.09003 * 113.67897 * 152.22600 * 17 10 9 37 36 H 1.08999 * 109.98180 * 301.32481 * 18 7 5 38 37 H 1.09006 * 109.97559 * 62.60880 * 18 7 5 39 38 H 1.08990 * 109.35866 * 289.32352 * 19 4 2 40 39 H 1.08999 * 109.35920 * 48.91663 * 19 4 2 41 40 H 1.07999 * 117.96277 * 162.84943 * 20 19 4 42 41 H 1.07998 * 117.96570 * 180.44747 * 21 20 19 43 42 H 1.09002 * 109.62807 * 222.77765 * 22 21 20 44 43 H 1.08998 * 109.34996 * 103.03478 * 22 21 20 45 44 H 1.08999 * 109.64037 * 289.58224 * 23 22 21 46 45 H 1.09007 * 109.64135 * 169.15986 * 23 22 21 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 1.0558 0.0000 4 6 1.9726 -1.3051 -0.0006 5 6 1.4761 -2.1821 1.1199 6 8 0.9805 -3.2608 0.8715 7 7 1.5829 -1.7677 2.3979 8 6 2.0758 -0.4479 2.8357 9 6 1.4440 -0.2315 4.2387 10 6 1.4725 -1.6622 4.8067 11 6 2.6780 -2.0076 5.6745 12 6 1.8161 -1.5907 6.8810 13 6 1.9724 -2.5103 8.0937 14 8 3.1705 -2.2347 10.3739 15 8 4.2792 -1.3620 8.3593 16 6 0.5814 -1.9129 6.0186 17 6 1.2325 -2.5598 3.5898 18 6 1.7681 -2.0166 -1.3399 19 6 2.7135 -3.1759 -1.4590 20 6 3.7682 -3.3302 -0.7244 21 6 4.1911 -2.3741 0.3588 22 6 3.4717 -1.0351 0.1814 23 1 3.1637 -0.4534 2.9040 24 1 1.7426 0.3285 2.1470 25 1 0.4215 0.1375 4.1589 26 1 2.0544 0.4409 4.8415 27 1 2.9349 -3.0668 5.6653 28 1 3.5384 -1.3597 5.5065 29 1 1.9057 -0.5350 7.1368 30 1 1.0587 -2.4867 8.6878 31 1 2.1595 -3.5293 7.7553 32 1 3.9555 -1.8989 10.8279 33 1 4.9731 -1.0980 8.9790 34 1 -0.2274 -1.1899 6.1244 35 1 0.2430 -2.9454 6.1070 36 1 0.1843 -2.8552 3.5458 37 1 1.8669 -3.4443 3.6487 38 1 0.7422 -2.3790 -1.4035 39 1 1.9525 -1.3151 -2.1535 40 1 2.5006 -3.9286 -2.2037 41 1 4.3846 -4.1995 -0.8996 42 1 5.2682 -2.2151 0.3068 43 1 3.9366 -2.7949 1.3315 44 1 3.8614 -0.5236 -0.6987 45 1 3.6278 -0.4155 1.0645 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009850847.mol2 46 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 22:43:45 Heat of formation + Delta-G solvation = -85.601665 kcal Electronic energy + Delta-G solvation = -29676.064587 eV Core-core repulsion = 25505.933619 eV Total energy + Delta-G solvation = -4170.130968 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.181 amu Computer time = 1.99 seconds Orbital eigenvalues (eV) -42.35001 -41.26515 -39.20932 -38.04412 -37.07978 -34.98994 -32.84973 -32.66221 -32.13123 -31.81909 -31.51960 -30.37953 -27.83573 -27.02842 -25.23284 -24.40902 -23.60897 -22.25335 -21.24623 -20.14791 -19.61933 -18.53915 -17.70459 -17.38864 -17.20880 -16.53280 -16.36446 -15.98666 -15.83922 -15.50336 -15.30180 -15.19573 -14.94275 -14.79183 -14.62174 -14.59328 -14.03953 -13.97917 -13.87831 -13.68766 -13.54682 -13.25671 -13.18219 -12.90615 -12.85144 -12.54485 -12.28360 -11.86262 -11.63048 -11.57248 -11.40801 -11.27278 -10.91962 -10.79440 -10.75225 -10.38439 -10.29895 -9.92684 -9.85329 -9.67829 -9.49196 -6.26925 -1.85503 1.40094 1.62517 2.01015 2.78277 2.86226 3.06222 3.13306 3.30227 3.44579 3.55137 3.64063 3.69393 3.76257 3.82431 3.91541 4.06511 4.17272 4.18517 4.27376 4.33518 4.35613 4.40351 4.55177 4.60237 4.60779 4.64917 4.69699 4.75225 4.79016 4.83178 4.86050 4.90637 4.94881 4.97747 5.02833 5.13945 5.19764 5.22701 5.23969 5.44345 5.71121 6.02730 6.39844 6.64256 6.84780 7.15417 7.89624 8.26543 Molecular weight = 309.18amu Principal moments of inertia in cm(-1) A = 0.020134 B = 0.004033 C = 0.003855 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1390.348238 B = 6941.746625 C = 7261.835738 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.732 6.732 2 C 0.504 3.496 3 O -0.710 6.710 4 C -0.145 4.145 5 C 0.567 3.433 6 O -0.573 6.573 7 N -0.619 5.619 8 C 0.087 3.913 9 C -0.103 4.103 10 C -0.091 4.091 11 C -0.113 4.113 12 C -0.162 4.162 13 C 0.407 3.593 14 O -0.812 6.812 15 O -0.736 6.736 16 C -0.062 4.062 17 C 0.119 3.881 18 C -0.057 4.057 19 C -0.147 4.147 20 C -0.159 4.159 21 C -0.087 4.087 22 C -0.084 4.084 23 H 0.078 0.922 24 H 0.047 0.953 25 H 0.076 0.924 26 H 0.106 0.894 27 H 0.117 0.883 28 H 0.067 0.933 29 H 0.133 0.867 30 H 0.185 0.815 31 H 0.185 0.815 32 H 0.320 0.680 33 H 0.326 0.674 34 H 0.116 0.884 35 H 0.142 0.858 36 H 0.066 0.934 37 H 0.082 0.918 38 H 0.051 0.949 39 H 0.061 0.939 40 H 0.123 0.877 41 H 0.134 0.866 42 H 0.102 0.898 43 H 0.065 0.935 44 H 0.059 0.941 45 H 0.067 0.933 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.616 -10.169 12.393 16.243 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 -0.649 6.649 2 C 0.342 3.658 3 O -0.627 6.627 4 C -0.150 4.150 5 C 0.356 3.644 6 O -0.453 6.453 7 N -0.352 5.352 8 C -0.036 4.036 9 C -0.141 4.141 10 C -0.091 4.091 11 C -0.150 4.150 12 C -0.180 4.180 13 C 0.369 3.631 14 O -0.644 6.644 15 O -0.568 6.568 16 C -0.099 4.099 17 C -0.002 4.002 18 C -0.094 4.094 19 C -0.165 4.165 20 C -0.177 4.177 21 C -0.123 4.123 22 C -0.122 4.122 23 H 0.096 0.904 24 H 0.066 0.934 25 H 0.094 0.906 26 H 0.124 0.876 27 H 0.135 0.865 28 H 0.086 0.914 29 H 0.151 0.849 30 H 0.202 0.798 31 H 0.202 0.798 32 H 0.153 0.847 33 H 0.159 0.841 34 H 0.134 0.866 35 H 0.160 0.840 36 H 0.084 0.916 37 H 0.100 0.900 38 H 0.069 0.931 39 H 0.080 0.920 40 H 0.141 0.859 41 H 0.152 0.848 42 H 0.121 0.879 43 H 0.084 0.916 44 H 0.078 0.922 45 H 0.085 0.915 Dipole moment (debyes) X Y Z Total from point charges 0.922 -10.903 11.289 15.722 hybrid contribution 1.278 1.114 0.217 1.709 sum 2.200 -9.789 11.506 15.266 Atomic orbital electron populations 1.90627 1.19989 1.91083 1.63243 1.18288 0.85584 0.86923 0.75046 1.90598 1.74036 1.35433 1.62611 1.21926 0.99398 0.98446 0.95240 1.19670 0.76625 0.85343 0.82716 1.90527 1.46456 1.24496 1.83840 1.48399 1.64919 1.16874 1.05005 1.22701 0.99097 0.84427 0.97325 1.22546 1.02059 0.96386 0.93110 1.21911 0.99797 0.94491 0.92945 1.23114 0.96118 1.03781 0.91967 1.23965 0.99194 1.04135 0.90690 1.32960 0.57306 0.95754 0.77071 1.93372 1.40307 1.84846 1.45826 1.93409 1.45323 1.85589 1.32528 1.23071 0.93127 1.07050 0.86604 1.21932 1.01025 0.94471 0.82809 1.20003 0.99169 0.96023 0.94242 1.21973 0.95495 0.97756 1.01259 1.22295 0.97930 1.00312 0.97142 1.20627 1.01206 0.92914 0.97581 1.21384 0.90639 0.97706 1.02491 0.90424 0.93416 0.90557 0.87550 0.86478 0.91419 0.84937 0.79789 0.79803 0.84691 0.84064 0.86553 0.84018 0.91614 0.89972 0.93053 0.92018 0.85946 0.84826 0.87930 0.91648 0.92182 0.91490 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -52.10 17.72 19.06 0.34 -51.77 16 2 C 0.50 31.87 4.56 71.24 0.33 32.19 16 3 O -0.71 -47.60 16.06 19.06 0.31 -47.29 16 4 C -0.14 -7.27 0.44 -53.53 -0.02 -7.30 16 5 C 0.57 26.58 4.64 87.66 0.41 26.99 16 6 O -0.57 -28.50 15.55 -3.03 -0.05 -28.54 16 7 N -0.62 -23.44 3.32 -812.11 -2.70 -26.13 16 8 C 0.09 3.13 5.17 87.00 0.45 3.58 16 9 C -0.10 -2.44 6.27 31.74 0.20 -2.25 16 10 C -0.09 -1.41 0.93 -52.17 -0.05 -1.46 16 11 C -0.11 -1.35 6.78 30.77 0.21 -1.14 16 12 C -0.16 -0.99 3.34 -10.12 -0.03 -1.03 16 13 C 0.41 1.46 9.38 71.98 0.67 2.13 16 14 O -0.81 -26.82 17.78 -127.47 -2.27 -29.09 16 15 O -0.74 -22.43 16.99 -127.47 -2.17 -24.60 16 16 C -0.06 -0.24 6.96 30.77 0.21 -0.02 16 17 C 0.12 2.97 6.37 86.26 0.55 3.52 16 18 C -0.06 -2.69 4.52 29.66 0.13 -2.55 16 19 C -0.15 -5.47 8.95 27.03 0.24 -5.22 16 20 C -0.16 -5.15 9.62 27.18 0.26 -4.89 16 21 C -0.09 -2.82 5.63 29.81 0.17 -2.65 16 22 C -0.08 -3.56 3.98 30.74 0.12 -3.44 16 23 H 0.08 2.54 7.06 -2.39 -0.02 2.52 16 24 H 0.05 2.30 4.99 -2.39 -0.01 2.29 16 25 H 0.08 1.94 8.14 -2.39 -0.02 1.92 16 26 H 0.11 2.08 8.06 -2.39 -0.02 2.06 16 27 H 0.12 0.92 7.77 -2.39 -0.02 0.90 16 28 H 0.07 1.23 8.12 -2.39 -0.02 1.21 16 29 H 0.13 1.28 8.14 -2.39 -0.02 1.26 16 30 H 0.18 -0.90 8.14 -2.38 -0.02 -0.92 16 31 H 0.18 -0.95 7.85 -2.39 -0.02 -0.97 16 32 H 0.32 10.05 8.90 -74.06 -0.66 9.39 16 33 H 0.33 9.57 8.90 -74.05 -0.66 8.91 16 34 H 0.12 0.33 8.12 -2.39 -0.02 0.31 16 35 H 0.14 -0.47 8.10 -2.39 -0.02 -0.49 16 36 H 0.07 1.70 8.09 -2.39 -0.02 1.68 16 37 H 0.08 1.80 7.86 -2.38 -0.02 1.78 16 38 H 0.05 2.64 7.74 -2.39 -0.02 2.63 16 39 H 0.06 2.93 8.10 -2.39 -0.02 2.91 16 40 H 0.12 3.88 8.06 -2.91 -0.02 3.86 16 41 H 0.13 3.36 8.06 -2.91 -0.02 3.33 16 42 H 0.10 2.66 8.14 -2.39 -0.02 2.64 16 43 H 0.07 2.12 7.42 -2.39 -0.02 2.10 16 44 H 0.06 2.62 8.12 -2.39 -0.02 2.60 16 45 H 0.07 2.83 5.36 -2.38 -0.01 2.81 16 Total: -1.00 -111.83 354.25 -4.40 -116.23 By element: Atomic # 1 Polarization: 56.45 SS G_CDS: -1.71 Total: 54.73 kcal Atomic # 6 Polarization: 32.61 SS G_CDS: 3.85 Total: 36.46 kcal Atomic # 7 Polarization: -23.44 SS G_CDS: -2.70 Total: -26.13 kcal Atomic # 8 Polarization: -177.45 SS G_CDS: -3.84 Total: -181.28 kcal Total: -111.83 -4.40 -116.23 kcal The number of atoms in the molecule is 45 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. REAL300009850847.mol2 46 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 30.625 kcal (2) G-P(sol) polarization free energy of solvation -111.830 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -81.204 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.398 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -116.227 kcal (6) G-S(sol) free energy of system = (1) + (5) -85.602 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.01 seconds