Wall clock time and date at job start Wed Jan 15 2020 14:05:29 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 C 2 2 C 1.53000 * 1 3 3 C 1.53002 * 109.47013 * 2 1 4 4 N 1.46506 * 109.47035 * 64.99796 * 3 2 1 5 5 C 1.34777 * 119.99873 * 179.97438 * 4 3 2 6 6 O 1.21284 * 119.99754 * 0.02562 * 5 4 3 7 7 C 1.50696 * 120.00137 * 180.02562 * 5 4 3 8 8 C 1.53002 * 109.47303 * 180.02562 * 7 5 4 9 9 O 1.42661 * 109.49795 * 294.22176 * 8 7 5 10 Xx 1.42019 * 108.83333 * 239.99940 * 9 8 7 11 10 O 1.42002 * 126.49216 * 180.02562 * 10 9 8 12 11 C 1.57025 * 107.03228 * 0.03819 * 10 9 8 13 12 C 1.39088 * 132.97611 * 179.97438 * 12 10 9 14 13 C 1.38062 * 119.71581 * 180.02562 * 13 12 10 15 14 C 1.38403 * 120.05359 * 359.97438 * 14 13 12 16 15 C 1.38365 * 120.38227 * 359.97438 * 15 14 13 17 16 C 1.37984 * 120.07237 * 0.04214 * 16 15 14 18 17 C 1.52999 * 109.47336 * 240.00141 * 2 1 3 19 18 N 1.46506 * 109.46763 * 294.99878 * 18 2 1 20 19 C 1.34778 * 119.99843 * 180.02562 * 19 18 2 21 20 O 1.21600 * 119.99708 * 359.97438 * 20 19 18 22 21 C 1.47509 * 119.99868 * 179.97438 * 20 19 18 23 22 N 1.31166 * 122.58005 * 359.70929 * 22 20 19 24 23 S 1.56195 * 108.93676 * 179.88869 * 23 22 20 25 24 N 1.69339 * 97.39918 * 0.32324 * 24 23 22 26 25 C 1.30929 * 106.29567 * 359.81299 * 25 24 23 27 26 O 1.35797 * 123.73506 * 179.97438 * 26 25 24 28 27 H 1.09001 * 109.46690 * 180.02562 * 1 2 3 29 28 H 1.09007 * 109.47116 * 299.99803 * 1 2 3 30 29 H 1.08988 * 109.47502 * 60.00190 * 1 2 3 31 30 H 1.09005 * 109.47284 * 119.99696 * 2 1 3 32 31 H 1.09004 * 109.46930 * 305.00026 * 3 2 1 33 32 H 1.09000 * 109.47312 * 184.99970 * 3 2 1 34 33 H 0.96999 * 120.00080 * 0.02562 * 4 3 2 35 34 H 1.09000 * 109.46978 * 300.00347 * 7 5 4 36 35 H 1.08996 * 109.47197 * 59.99985 * 7 5 4 37 36 H 1.08997 * 109.50055 * 54.29491 * 8 7 5 38 37 H 0.96704 * 114.00043 * 0.02562 * 11 10 9 39 38 H 1.07997 * 120.14026 * 0.04036 * 13 12 10 40 39 H 1.08001 * 119.97751 * 179.97438 * 14 13 12 41 40 H 1.07998 * 119.80873 * 180.02562 * 15 14 13 42 41 H 1.08000 * 119.96206 * 180.02562 * 16 15 14 43 42 H 1.08992 * 109.47021 * 54.99347 * 18 2 1 44 43 H 1.08998 * 109.47006 * 174.99962 * 18 2 1 45 44 H 0.96996 * 119.99866 * 359.97438 * 19 18 2 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 7 1.6523 2.0975 1.2518 5 6 1.9963 3.3814 1.4753 6 8 2.6264 3.9945 0.6397 7 6 1.5981 4.0550 2.7631 8 6 2.1080 5.4975 2.7631 9 8 3.5345 5.4984 2.7808 10 8 5.3264 6.3941 4.3361 11 6 2.6955 6.6378 4.7268 12 6 2.5082 7.3323 5.9172 13 6 1.2279 7.5978 6.3604 14 6 0.1368 7.1743 5.6216 15 6 0.3196 6.4840 4.4364 16 6 1.5946 6.2127 3.9838 17 6 2.0401 -0.7212 -1.2492 18 7 1.6525 -2.1328 -1.1905 19 6 1.9965 -2.9683 -2.1906 20 8 2.6282 -2.5502 -3.1419 21 6 1.6068 -4.3897 -2.1312 22 7 0.9306 -4.8953 -1.1275 23 16 0.6903 -6.4157 -1.3928 24 7 1.4914 -6.5065 -2.8819 25 6 1.9339 -5.3005 -3.1352 26 8 2.6343 -4.9731 -4.2516 27 1 -0.3633 -1.0277 0.0005 28 1 -0.3634 0.5138 0.8901 29 1 -0.3634 0.5137 -0.8899 30 1 1.8934 -0.5138 0.8900 31 1 1.6053 1.9815 -0.8419 32 1 3.1263 1.4439 -0.0896 33 1 1.1488 1.6070 1.9202 34 1 0.5118 4.0539 2.8529 35 1 2.0327 3.5157 3.6047 36 1 1.7549 6.0082 1.8672 37 1 5.9771 6.0312 3.7196 38 1 3.3606 7.6627 6.4922 39 1 1.0775 8.1364 7.2843 40 1 -0.8629 7.3845 5.9718 41 1 -0.5366 6.1571 3.8651 42 1 1.6054 -0.2618 -2.1369 43 1 3.1263 -0.6443 -1.2951 44 1 1.1489 -2.4663 -0.4315 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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 REAL300032381159.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 14:05:29 Heat of formation + Delta-G solvation = -0.952380 kcal Electronic energy + Delta-G solvation = -32139.724745 eV Core-core repulsion = 27225.008256 eV Total energy + Delta-G solvation = -4914.716489 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 17.12 seconds Orbital eigenvalues (eV) -41.37957 -41.22309 -40.58529 -39.55255 -38.02578 -36.76050 -35.64358 -34.74150 -33.27575 -32.76346 -32.61136 -32.19780 -31.78837 -30.96855 -28.35834 -27.63335 -26.23198 -25.08781 -23.56208 -22.42365 -22.07869 -21.78646 -21.21898 -20.70110 -19.54609 -18.63252 -18.20620 -17.63303 -17.30918 -17.16676 -16.88098 -16.62738 -16.47335 -16.10167 -15.93948 -15.56190 -15.44943 -15.29415 -15.15813 -14.99086 -14.82082 -14.57453 -14.23653 -14.14872 -14.01180 -13.67957 -13.65027 -13.64044 -13.45996 -12.81804 -12.59545 -12.44027 -12.39444 -12.21524 -12.18040 -11.89079 -11.35755 -11.12354 -11.07795 -11.01803 -10.97040 -10.65978 -10.58911 -10.31036 -10.17114 -10.11574 -9.89380 -9.81117 -8.57536 -6.83958 -2.83157 -0.56309 -0.44127 -0.29435 0.74859 1.31242 1.55802 1.65260 1.93881 2.11227 2.33724 2.48465 2.81558 2.90428 3.39006 3.61849 3.70030 3.74780 3.75540 3.82887 3.84595 3.87893 3.98986 4.09967 4.12524 4.28603 4.36101 4.39794 4.45104 4.55708 4.61954 4.70714 4.74911 4.76618 4.77704 4.85647 4.93557 4.96290 5.03196 5.13829 5.30798 5.31680 5.40823 5.43232 5.43781 6.18349 6.48106 6.54577 6.57689 7.09007 7.23140 7.28901 Molecular weight = 378.12amu Principal moments of inertia in cm(-1) A = 0.019584 B = 0.001339 C = 0.001300 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1429.377532 B =20903.320037 C =21525.722075 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.147 4.147 2 C -0.093 4.093 3 C 0.131 3.869 4 N -0.712 5.712 5 C 0.507 3.493 6 O -0.587 6.587 7 C -0.148 4.148 8 C 0.110 3.890 9 O -0.459 6.459 10 O -0.789 6.789 11 C 0.260 3.740 12 C -0.122 4.122 13 C -0.046 4.046 14 C -0.069 4.069 15 C -0.059 4.059 16 C -0.075 4.075 17 C 0.124 3.876 18 N -0.697 5.697 19 C 0.599 3.401 20 O -0.557 6.557 21 C -0.085 4.085 22 N -0.468 5.468 23 S 0.520 5.480 24 N -0.643 5.643 25 C 0.354 3.646 26 O -0.733 6.733 27 H 0.060 0.940 28 H 0.089 0.911 29 H 0.054 0.946 30 H 0.103 0.897 31 H 0.064 0.936 32 H 0.048 0.952 33 H 0.419 0.581 34 H 0.158 0.842 35 H 0.109 0.891 36 H 0.107 0.893 37 H 0.323 0.677 38 H 0.175 0.825 39 H 0.215 0.785 40 H 0.213 0.787 41 H 0.212 0.788 42 H 0.062 0.938 43 H 0.056 0.944 44 H 0.417 0.583 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -21.120 29.592 34.554 50.157 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 -0.204 4.204 2 C -0.113 4.113 3 C 0.006 3.994 4 N -0.366 5.366 5 C 0.295 3.705 6 O -0.466 6.466 7 C -0.188 4.188 8 C 0.046 3.954 9 O -0.406 6.406 10 O -0.617 6.617 11 C 0.252 3.748 12 C -0.139 4.139 13 C -0.063 4.063 14 C -0.085 4.085 15 C -0.076 4.076 16 C -0.076 4.076 17 C 0.000 4.000 18 N -0.352 5.352 19 C 0.381 3.619 20 O -0.434 6.434 21 C -0.274 4.274 22 N -0.318 5.318 23 S 0.559 5.441 24 N -0.517 5.517 25 C 0.138 3.862 26 O -0.645 6.645 27 H 0.079 0.921 28 H 0.108 0.892 29 H 0.073 0.927 30 H 0.122 0.878 31 H 0.083 0.917 32 H 0.067 0.933 33 H 0.257 0.743 34 H 0.175 0.825 35 H 0.127 0.873 36 H 0.123 0.877 37 H 0.155 0.845 38 H 0.192 0.808 39 H 0.231 0.769 40 H 0.230 0.770 41 H 0.228 0.772 42 H 0.080 0.920 43 H 0.074 0.926 44 H 0.254 0.746 Dipole moment (debyes) X Y Z Total from point charges -21.109 29.335 34.310 49.833 hybrid contribution 2.910 -0.013 -1.983 3.522 sum -18.199 29.322 32.327 47.287 Atomic orbital electron populations 1.21895 0.92213 1.02843 1.03434 1.21409 0.98346 0.93904 0.97591 1.21085 0.99238 0.91856 0.87199 1.45777 1.57912 1.12258 1.20614 1.21158 0.78305 0.81979 0.89100 1.90756 1.41154 1.65754 1.48949 1.22322 1.05965 0.95493 0.94987 1.20500 0.87549 0.94135 0.93173 1.95170 1.15388 1.92459 1.37542 1.93375 1.35183 1.82339 1.50848 1.30152 0.43404 1.07209 0.94039 1.22294 1.01379 0.97864 0.92366 1.22059 0.84384 0.97845 1.02040 1.22355 1.02886 0.91878 0.91415 1.21759 0.91600 0.96719 0.97518 1.22398 0.89532 1.01002 0.94664 1.21370 0.99821 0.79590 0.99248 1.45519 1.57727 1.09067 1.22853 1.17005 0.78923 0.83348 0.82625 1.90787 1.40931 1.76675 1.34990 1.22512 1.10487 0.99050 0.95325 1.71910 1.15926 1.16436 1.27512 1.80917 1.47638 1.01202 1.14326 1.77071 1.32774 1.24611 1.17207 1.21162 0.87520 0.86124 0.91362 1.93851 1.54736 1.85860 1.30065 0.92118 0.89201 0.92711 0.87843 0.91730 0.93332 0.74258 0.82458 0.87324 0.87653 0.84455 0.80764 0.76877 0.77034 0.77180 0.91951 0.92574 0.74550 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 176. 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 -0.15 -2.05 8.94 71.98 0.64 -1.40 16 2 C -0.09 -1.69 2.46 -10.79 -0.03 -1.72 16 3 C 0.13 2.70 5.06 86.38 0.44 3.14 16 4 N -0.71 -10.99 5.28 -463.04 -2.45 -13.44 16 5 C 0.51 10.86 7.71 87.66 0.68 11.54 16 6 O -0.59 -20.11 15.44 9.99 0.15 -19.95 16 7 C -0.15 -1.70 5.39 29.85 0.16 -1.54 16 8 C 0.11 2.00 3.12 29.79 0.09 2.09 16 9 O -0.46 -16.08 13.97 -122.15 -1.71 -17.78 16 10 O -0.79 -33.76 18.54 -128.57 -2.38 -36.14 16 11 C 0.26 3.62 10.27 22.77 0.23 3.85 16 12 C -0.12 -0.35 10.09 22.43 0.23 -0.12 16 13 C -0.05 0.41 10.04 22.27 0.22 0.63 16 14 C -0.07 0.81 10.04 22.34 0.22 1.03 16 15 C -0.06 0.39 10.04 22.24 0.22 0.61 16 16 C -0.08 -0.51 5.56 -19.69 -0.11 -0.62 16 17 C 0.12 3.60 5.06 86.38 0.44 4.04 16 18 N -0.70 -24.44 5.28 -466.29 -2.46 -26.90 16 19 C 0.60 30.24 7.81 86.69 0.68 30.92 16 20 O -0.56 -33.76 15.72 13.46 0.21 -33.55 16 21 C -0.09 -4.58 6.69 41.98 0.28 -4.30 16 22 N -0.47 -20.26 10.83 -77.93 -0.84 -21.11 16 23 S 0.52 21.50 24.20 -56.49 -1.37 20.13 16 24 N -0.64 -37.29 12.18 -177.22 -2.16 -39.45 16 25 C 0.35 23.06 8.19 85.12 0.70 23.76 16 26 O -0.73 -57.15 17.64 -73.79 -1.30 -58.45 16 27 H 0.06 0.93 7.18 -2.39 -0.02 0.92 16 28 H 0.09 0.66 7.18 -2.38 -0.02 0.64 16 29 H 0.05 0.88 8.14 -2.39 -0.02 0.86 16 30 H 0.10 1.56 8.14 -2.38 -0.02 1.54 16 31 H 0.06 1.47 8.14 -2.38 -0.02 1.45 16 32 H 0.05 1.26 8.14 -2.39 -0.02 1.24 16 33 H 0.42 2.95 7.66 -92.71 -0.71 2.24 16 34 H 0.16 -0.16 8.14 -2.39 -0.02 -0.18 16 35 H 0.11 1.15 8.14 -2.39 -0.02 1.13 16 36 H 0.11 2.02 7.93 -2.39 -0.02 2.00 16 37 H 0.32 13.52 9.30 -74.05 -0.69 12.84 16 38 H 0.18 0.53 8.06 -2.91 -0.02 0.51 16 39 H 0.21 -3.56 8.06 -2.91 -0.02 -3.58 16 40 H 0.21 -4.31 8.06 -2.91 -0.02 -4.33 16 41 H 0.21 -2.98 8.06 -2.91 -0.02 -3.00 16 42 H 0.06 1.94 8.14 -2.39 -0.02 1.93 16 43 H 0.06 1.81 8.14 -2.39 -0.02 1.79 16 44 H 0.42 12.08 7.14 -92.71 -0.66 11.42 16 Total: -1.00 -133.76 399.32 -11.57 -145.33 By element: Atomic # 1 Polarization: 31.75 SS G_CDS: -2.36 Total: 29.39 kcal Atomic # 6 Polarization: 66.83 SS G_CDS: 5.10 Total: 71.93 kcal Atomic # 7 Polarization: -92.99 SS G_CDS: -7.91 Total: -100.90 kcal Atomic # 8 Polarization: -160.85 SS G_CDS: -5.03 Total: -165.87 kcal Atomic # 16 Polarization: 21.50 SS G_CDS: -1.37 Total: 20.13 kcal Total: -133.76 -11.57 -145.33 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. REAL300032381159.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 144.373 kcal (2) G-P(sol) polarization free energy of solvation -133.757 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 10.616 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.568 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -145.325 kcal (6) G-S(sol) free energy of system = (1) + (5) -0.952 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.12 seconds