Wall clock time and date at job start Mon Jan 13 2020 22:18:10 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 1.21918 * 1 3 3 O 1.21918 * 119.99916 * 2 1 4 4 C 1.50700 * 119.99835 * 180.02562 * 2 1 3 5 5 C 1.50701 * 109.24072 * 359.97438 * 4 2 1 6 6 O 1.21282 * 119.99439 * 119.97619 * 5 4 2 7 7 N 1.34766 * 120.00316 * 299.98352 * 5 4 2 8 8 C 1.46931 * 120.63079 * 178.83627 * 7 5 4 9 9 C 1.53195 * 108.77824 * 233.58445 * 8 7 5 10 10 C 1.53040 * 109.31376 * 305.36744 * 9 8 7 11 11 C 1.52998 * 109.45954 * 181.38337 * 10 9 8 12 Xx 1.56995 * 109.47401 * 175.00069 * 11 10 9 13 12 O 1.42003 * 119.99576 * 0.02562 * 12 11 10 14 13 O 1.41994 * 120.00518 * 180.02562 * 12 11 10 15 14 C 1.53047 * 109.53573 * 61.36477 * 10 9 8 16 15 C 1.46924 * 120.63166 * 358.81832 * 7 5 4 17 16 C 1.52584 * 109.21528 * 119.41896 * 4 2 1 18 17 C 1.53035 * 109.98921 * 190.26433 * 17 4 2 19 18 S 1.81670 * 108.99566 * 296.35057 * 18 17 4 20 19 O 1.42106 * 108.66573 * 299.96611 * 19 18 17 21 20 O 1.42104 * 108.74854 * 168.65754 * 19 18 17 22 21 C 1.81669 * 101.30853 * 54.29810 * 19 18 17 23 22 C 1.52597 * 109.23825 * 240.55336 * 4 2 1 24 23 H 1.09006 * 109.58108 * 113.80095 * 8 7 5 25 24 H 1.08997 * 109.70143 * 353.44944 * 8 7 5 26 25 H 1.09002 * 109.49481 * 185.41539 * 9 8 7 27 26 H 1.09001 * 109.48868 * 65.31961 * 9 8 7 28 27 H 1.08996 * 109.45921 * 301.34101 * 10 9 8 29 28 H 1.09010 * 109.46991 * 295.00027 * 11 10 9 30 29 H 1.09005 * 109.47131 * 54.99686 * 11 10 9 31 30 H 0.96699 * 113.99911 * 180.02562 * 13 12 11 32 31 H 0.96701 * 114.00251 * 180.02562 * 14 12 11 33 32 H 1.08997 * 109.49484 * 58.58540 * 15 10 9 34 33 H 1.09001 * 109.49048 * 178.68538 * 15 10 9 35 34 H 1.09001 * 109.58621 * 246.19721 * 16 7 5 36 35 H 1.09000 * 109.58919 * 6.62571 * 16 7 5 37 36 H 1.09007 * 109.38065 * 310.42153 * 17 4 2 38 37 H 1.08998 * 109.38494 * 70.10041 * 17 4 2 39 38 H 1.08992 * 109.55003 * 176.49499 * 18 17 4 40 39 H 1.08998 * 109.55060 * 56.20494 * 18 17 4 41 40 H 1.09001 * 109.54933 * 185.84312 * 22 19 18 42 41 H 1.08998 * 109.55312 * 65.55828 * 22 19 18 43 42 H 1.08999 * 109.38462 * 289.90938 * 23 4 2 44 43 H 1.08999 * 109.38526 * 49.69600 * 23 4 2 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 1.0559 0.0000 4 6 1.9726 -1.3051 -0.0006 5 6 0.9887 -2.4466 -0.0005 6 8 0.9900 -3.2483 -0.9105 7 7 0.1073 -2.5765 1.0107 8 6 -0.8748 -3.6693 1.0121 9 6 -2.2749 -3.0738 1.1904 10 6 -2.2990 -2.2056 2.4505 11 6 -3.7052 -1.6369 2.6508 12 8 -2.6073 -0.7641 4.8287 13 8 -4.9728 -0.2300 4.4184 14 6 -1.3007 -1.0555 2.2987 15 6 0.1105 -1.6282 2.1330 16 6 2.8366 -1.3856 -1.2557 17 6 3.4095 -2.7966 -1.4068 18 16 4.5090 -3.1420 -0.0024 19 8 5.5605 -2.1860 -0.0022 20 8 4.8282 -4.5267 -0.0019 21 6 3.4104 -2.7982 1.4031 22 6 2.8374 -1.3870 1.2540 23 1 -0.6606 -4.3519 1.8345 24 1 -0.8249 -4.2093 0.0666 25 1 -3.0028 -3.8791 1.2895 26 1 -2.5235 -2.4628 0.3227 27 1 -2.0262 -2.8117 3.3143 28 1 -3.9439 -0.9606 1.8298 29 1 -4.4276 -2.4528 2.6711 30 1 -2.7404 -0.2617 5.6441 31 1 -4.9113 0.2291 5.2672 32 1 -1.5586 -0.4635 1.4205 33 1 -1.3353 -0.4243 3.1866 34 1 0.4049 -2.1443 3.0467 35 1 0.8110 -0.8192 1.9258 36 1 2.2295 -1.1462 -2.1288 37 1 3.6546 -0.6693 -1.1784 38 1 3.9739 -2.8635 -2.3368 39 1 2.5955 -3.5214 -1.4195 40 1 3.9754 -2.8661 2.3328 41 1 2.5964 -3.5229 1.4156 42 1 3.6554 -0.6707 1.1770 43 1 2.2305 -1.1504 2.1279 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300009850774.mol2 44 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 22:18:10 Heat of formation + Delta-G solvation = -171.693864 kcal Electronic energy + Delta-G solvation = -32533.356988 eV Core-core repulsion = 27939.506785 eV Total energy + Delta-G solvation = -4593.850203 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 335.136 amu Computer time = 1.43 seconds Orbital eigenvalues (eV) -42.42032 -39.67299 -39.02461 -38.16196 -37.15526 -36.62835 -35.40784 -34.75610 -32.89385 -32.71463 -32.20327 -31.98831 -29.92889 -28.72270 -25.23046 -24.82298 -24.13725 -22.99376 -21.90858 -20.94856 -20.03889 -19.73346 -18.05449 -17.91222 -17.44188 -17.20822 -16.94719 -16.32283 -16.28367 -15.93489 -15.76176 -15.51019 -15.41326 -15.32433 -15.00063 -14.77620 -14.57389 -14.42610 -14.29699 -14.08832 -13.97139 -13.63279 -13.41728 -13.31248 -13.17834 -13.07360 -13.02760 -12.79498 -12.40840 -12.26730 -12.19470 -11.92360 -11.85744 -11.64689 -10.94677 -10.84915 -10.74537 -10.48018 -10.23559 -10.08086 -9.86477 -9.62045 -9.49963 -6.27833 -1.94458 -0.96780 1.45836 1.64748 2.02210 2.58773 2.77805 2.85437 2.90350 3.25958 3.36412 3.44705 3.49086 3.57190 3.63524 3.71545 3.84858 3.89339 3.98644 4.02998 4.13515 4.17717 4.31568 4.36803 4.38535 4.46509 4.55482 4.60537 4.67437 4.70778 4.80896 4.87433 4.89449 4.94977 5.04010 5.10709 5.16571 5.47288 5.65271 6.29385 6.67054 6.86081 7.10903 8.00889 8.33456 Molecular weight = 335.14amu Principal moments of inertia in cm(-1) A = 0.018838 B = 0.004336 C = 0.004140 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1485.986285 B = 6456.106279 C = 6761.867755 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.689 6.689 2 C 0.504 3.496 3 O -0.720 6.720 4 C -0.171 4.171 5 C 0.550 3.450 6 O -0.564 6.564 7 N -0.589 5.589 8 C 0.102 3.898 9 C -0.102 4.102 10 C -0.135 4.135 11 C 0.406 3.594 12 O -0.724 6.724 13 O -0.815 6.815 14 C -0.135 4.135 15 C 0.109 3.891 16 C -0.067 4.067 17 C -0.616 4.616 18 S 2.425 3.575 19 O -0.971 6.971 20 O -0.970 6.970 21 C -0.592 4.592 22 C -0.099 4.099 23 H 0.106 0.894 24 H 0.102 0.898 25 H 0.150 0.850 26 H 0.077 0.923 27 H 0.133 0.867 28 H 0.159 0.841 29 H 0.205 0.795 30 H 0.325 0.675 31 H 0.319 0.681 32 H 0.067 0.933 33 H 0.078 0.922 34 H 0.087 0.913 35 H 0.072 0.928 36 H 0.066 0.934 37 H 0.081 0.919 38 H 0.150 0.850 39 H 0.180 0.820 40 H 0.173 0.827 41 H 0.142 0.858 42 H 0.088 0.912 43 H 0.104 0.896 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.431 -14.615 2.269 15.440 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 -0.604 6.604 2 C 0.340 3.660 3 O -0.638 6.638 4 C -0.176 4.176 5 C 0.340 3.660 6 O -0.447 6.447 7 N -0.319 5.319 8 C -0.019 4.019 9 C -0.139 4.139 10 C -0.153 4.153 11 C 0.368 3.632 12 O -0.556 6.556 13 O -0.646 6.646 14 C -0.172 4.172 15 C -0.013 4.013 16 C -0.106 4.106 17 C -0.746 4.746 18 S 2.611 3.389 19 O -0.969 6.969 20 O -0.968 6.968 21 C -0.722 4.722 22 C -0.138 4.138 23 H 0.124 0.876 24 H 0.120 0.880 25 H 0.168 0.832 26 H 0.095 0.905 27 H 0.151 0.849 28 H 0.177 0.823 29 H 0.222 0.778 30 H 0.160 0.840 31 H 0.152 0.848 32 H 0.086 0.914 33 H 0.096 0.904 34 H 0.105 0.895 35 H 0.090 0.910 36 H 0.085 0.915 37 H 0.099 0.901 38 H 0.168 0.832 39 H 0.197 0.803 40 H 0.190 0.810 41 H 0.160 0.840 42 H 0.107 0.893 43 H 0.122 0.878 Dipole moment (debyes) X Y Z Total from point charges -3.686 -15.756 0.448 16.188 hybrid contribution -0.443 1.976 1.366 2.443 sum -4.129 -13.780 1.814 14.499 Atomic orbital electron populations 1.90595 1.17636 1.90431 1.61779 1.18014 0.86176 0.85903 0.75909 1.90680 1.74452 1.35444 1.63195 1.22143 0.98072 0.99329 0.98099 1.19969 0.81412 0.83823 0.80824 1.90284 1.72321 1.45769 1.36282 1.47880 1.33279 1.29238 1.21495 1.21946 0.86041 0.88515 1.05361 1.22062 0.99575 0.99673 0.92617 1.22509 0.92880 0.98505 1.01448 1.32783 1.00515 0.87762 0.42180 1.93390 1.42302 1.77724 1.42213 1.93394 1.53089 1.79164 1.38986 1.22064 0.94374 0.97691 1.03115 1.21977 0.98730 0.92496 0.88137 1.20723 0.98934 0.94243 0.96744 1.30714 1.17576 1.07121 1.19214 1.07585 0.77435 0.73945 0.79963 1.93525 1.53051 1.63792 1.86495 1.93520 1.83661 1.32890 1.86692 1.30172 1.16394 1.04803 1.20851 1.21436 1.00363 0.94447 0.97506 0.87571 0.87993 0.83187 0.90453 0.84933 0.82347 0.77825 0.84032 0.84781 0.91395 0.90374 0.89523 0.90977 0.91525 0.90065 0.83233 0.80303 0.80958 0.83995 0.89336 0.87750 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.69 -38.73 13.06 19.06 0.25 -38.48 16 2 C 0.50 27.50 5.00 71.24 0.36 27.85 16 3 O -0.72 -45.56 17.76 19.06 0.34 -45.22 16 4 C -0.17 -7.10 0.42 -53.95 -0.02 -7.12 16 5 C 0.55 20.05 3.95 87.66 0.35 20.40 16 6 O -0.56 -20.79 12.36 -3.04 -0.04 -20.82 16 7 N -0.59 -17.15 2.73 -818.90 -2.23 -19.38 16 8 C 0.10 1.80 6.42 86.36 0.55 2.36 16 9 C -0.10 -1.08 5.36 30.67 0.16 -0.91 16 10 C -0.14 -2.06 1.86 -10.77 -0.02 -2.08 16 11 C 0.41 5.01 9.01 71.98 0.65 5.66 16 12 O -0.72 -25.47 14.55 -127.47 -1.85 -27.33 16 13 O -0.82 -31.71 17.78 -127.47 -2.27 -33.98 16 14 C -0.13 -3.96 4.97 30.67 0.15 -3.81 16 15 C 0.11 3.36 4.02 86.36 0.35 3.71 16 16 C -0.07 -2.67 4.30 30.47 0.13 -2.54 16 17 C -0.62 -19.37 5.98 71.99 0.43 -18.94 16 18 S 2.42 73.58 5.30 -56.49 -0.30 73.28 16 19 O -0.97 -35.37 17.94 -127.38 -2.29 -37.66 16 20 O -0.97 -32.56 18.11 -127.38 -2.31 -34.86 16 21 C -0.59 -15.49 6.07 71.99 0.44 -15.05 16 22 C -0.10 -3.45 4.14 30.47 0.13 -3.33 16 23 H 0.11 1.20 8.14 -2.38 -0.02 1.18 16 24 H 0.10 1.95 7.02 -2.39 -0.02 1.93 16 25 H 0.15 -0.14 8.14 -2.39 -0.02 -0.16 16 26 H 0.08 1.12 8.14 -2.39 -0.02 1.10 16 27 H 0.13 1.81 8.03 -2.39 -0.02 1.79 16 28 H 0.16 1.46 8.14 -2.38 -0.02 1.44 16 29 H 0.20 -0.15 8.14 -2.38 -0.02 -0.17 16 30 H 0.33 10.98 8.90 -74.06 -0.66 10.32 16 31 H 0.32 11.70 8.90 -74.06 -0.66 11.04 16 32 H 0.07 2.51 6.19 -2.39 -0.01 2.49 16 33 H 0.08 2.72 5.85 -2.39 -0.01 2.71 16 34 H 0.09 2.14 8.14 -2.39 -0.02 2.12 16 35 H 0.07 2.85 2.86 -2.39 -0.01 2.84 16 36 H 0.07 2.80 8.09 -2.38 -0.02 2.79 16 37 H 0.08 3.27 8.01 -2.39 -0.02 3.25 16 38 H 0.15 3.91 8.14 -2.39 -0.02 3.89 16 39 H 0.18 5.73 4.60 -32.63 -0.15 5.58 16 40 H 0.17 3.25 8.14 -2.39 -0.02 3.24 16 41 H 0.14 3.30 6.82 -2.39 -0.02 3.29 16 42 H 0.09 3.26 8.01 -2.39 -0.02 3.24 16 43 H 0.10 3.48 4.86 -2.39 -0.01 3.46 16 Total: -1.00 -102.07 334.41 -8.82 -110.90 By element: Atomic # 1 Polarization: 69.14 SS G_CDS: -1.78 Total: 67.35 kcal Atomic # 6 Polarization: 2.55 SS G_CDS: 3.65 Total: 6.20 kcal Atomic # 7 Polarization: -17.15 SS G_CDS: -2.23 Total: -19.38 kcal Atomic # 8 Polarization: -230.19 SS G_CDS: -8.16 Total: -238.35 kcal Atomic # 16 Polarization: 73.58 SS G_CDS: -0.30 Total: 73.28 kcal Total: -102.07 -8.82 -110.90 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. REAL300009850774.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 -60.798 kcal (2) G-P(sol) polarization free energy of solvation -102.071 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -162.869 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.825 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.896 kcal (6) G-S(sol) free energy of system = (1) + (5) -171.694 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.43 seconds