Wall clock time and date at job start Mon Jan 13 2020 21:48:00 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 1.21930 * 120.00261 * 2 1 4 4 C 1.50700 * 120.00275 * 180.02562 * 2 1 3 5 5 C 1.50702 * 109.47010 * 359.97438 * 4 2 1 6 6 O 1.21282 * 119.99692 * 240.00053 * 5 4 2 7 7 N 1.34774 * 120.00118 * 59.99939 * 5 4 2 8 8 C 1.39673 * 120.00250 * 185.28712 * 7 5 4 9 9 C 1.37841 * 119.65073 * 213.68710 * 8 7 5 10 10 C 1.40287 * 119.56914 * 179.97438 * 9 8 7 11 11 C 1.40770 * 120.97086 * 180.08368 * 10 9 8 12 12 C 1.35728 * 119.98968 * 179.97438 * 11 10 9 13 13 C 1.40470 * 120.84663 * 0.25499 * 12 11 10 14 Xx 1.57001 * 119.71551 * 179.72184 * 13 12 11 15 14 O 1.42000 * 120.00061 * 0.02562 * 14 13 12 16 15 O 1.41996 * 119.99685 * 179.97438 * 14 13 12 17 16 C 1.38430 * 120.55895 * 359.50692 * 13 12 11 18 17 C 1.40173 * 119.50443 * 0.46443 * 17 13 12 19 18 C 1.40757 * 120.99243 * 179.81211 * 18 17 13 20 19 C 1.35861 * 119.90687 * 179.97438 * 19 18 17 21 20 C 1.53001 * 109.47098 * 119.99458 * 4 2 1 22 21 C 1.53007 * 109.47024 * 180.02562 * 21 4 2 23 22 C 1.53001 * 109.46875 * 300.00058 * 22 21 4 24 23 C 1.52999 * 109.46976 * 60.00192 * 23 22 21 25 24 C 1.52991 * 109.47381 * 239.99564 * 4 2 1 26 25 H 0.96998 * 120.00092 * 5.27733 * 7 5 4 27 26 H 1.08002 * 120.21431 * 0.03957 * 9 8 7 28 27 H 1.07994 * 120.00469 * 0.02562 * 11 10 9 29 28 H 1.08001 * 119.56821 * 179.97438 * 12 11 10 30 29 H 0.96698 * 113.99707 * 179.97438 * 15 14 13 31 30 H 0.96707 * 114.00118 * 180.02562 * 16 14 13 32 31 H 1.08008 * 120.24606 * 180.23400 * 17 13 12 33 32 H 1.08001 * 120.04290 * 359.95377 * 19 18 17 34 33 H 1.08005 * 119.55461 * 180.02562 * 20 19 18 35 34 H 1.09003 * 109.47424 * 299.99747 * 21 4 2 36 35 H 1.08996 * 109.47032 * 60.00390 * 21 4 2 37 36 H 1.09001 * 109.47184 * 179.97438 * 22 21 4 38 37 H 1.08996 * 109.47090 * 60.00190 * 22 21 4 39 38 H 1.08996 * 109.47369 * 299.99961 * 23 22 21 40 39 H 1.09004 * 109.46854 * 180.02562 * 23 22 21 41 40 H 1.09004 * 109.46902 * 179.97438 * 24 23 22 42 41 H 1.08996 * 109.47259 * 59.99703 * 24 23 22 43 42 H 1.09001 * 109.47718 * 299.99890 * 25 4 2 44 43 H 1.09007 * 109.47111 * 60.00145 * 25 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 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 0.9935 -2.4505 -0.0005 6 8 0.9990 -3.2529 0.9090 7 7 0.1116 -2.5833 -1.0109 8 6 -0.8675 -3.5780 -0.9573 9 6 -1.2826 -4.1897 -2.1207 10 6 -2.2657 -5.1889 -2.0648 11 6 -2.7101 -5.8341 -3.2344 12 6 -3.6619 -6.7987 -3.1571 13 6 -4.2193 -7.1631 -1.9203 14 8 -5.7542 -8.9132 -3.0572 15 8 -5.8906 -8.6513 -0.6155 16 6 -3.8001 -6.5510 -0.7517 17 6 -2.8178 -5.5527 -0.8092 18 6 -2.3714 -4.9069 0.3591 19 6 -1.4178 -3.9426 0.2778 20 6 2.8523 -1.3856 -1.2499 21 6 3.6169 -2.7109 -1.2508 22 6 4.4965 -2.7930 -0.0017 23 6 3.6169 -2.7125 1.2476 24 6 2.8524 -1.3866 1.2485 25 1 0.1567 -1.9880 -1.7754 26 1 -0.8531 -3.9022 -3.0691 27 1 -2.2932 -5.5623 -4.1928 28 1 -3.9982 -7.2889 -4.0588 29 1 -6.4359 -9.5854 -2.9213 30 1 -6.5611 -9.3451 -0.6803 31 1 -4.2295 -6.8378 0.1970 32 1 -2.7866 -5.1774 1.3187 33 1 -1.0791 -3.4511 1.1779 34 1 2.2256 -1.3275 -2.1399 35 1 3.5605 -0.5571 -1.2496 36 1 4.2431 -2.7685 -2.1411 37 1 2.9083 -3.5391 -1.2514 38 1 5.2051 -1.9648 -0.0011 39 1 5.0416 -3.7370 -0.0025 40 1 4.2436 -2.7714 2.1376 41 1 2.9083 -3.5407 1.2471 42 1 3.5608 -0.5582 1.2489 43 1 2.2258 -1.3293 2.1386 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) 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 REAL300009850687.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 21:48:00 Heat of formation + Delta-G solvation = -58.279056 kcal Electronic energy + Delta-G solvation = -30254.496908 eV Core-core repulsion = 25883.721414 eV Total energy + Delta-G solvation = -4370.775495 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.149 amu Computer time = 1.33 seconds Orbital eigenvalues (eV) -42.45842 -41.60085 -39.60982 -38.42471 -37.43129 -35.60343 -34.91358 -33.98076 -33.13834 -32.56748 -32.23384 -31.69855 -31.22668 -29.63855 -25.43344 -24.87509 -23.96487 -23.58103 -23.40283 -22.42246 -20.85013 -20.25257 -19.15454 -18.22851 -17.79909 -17.28551 -17.26266 -16.63177 -16.01632 -15.91437 -15.74133 -15.68498 -15.60527 -15.29575 -15.14067 -15.07682 -14.94172 -14.83522 -14.68050 -14.31958 -13.89141 -13.84021 -13.47608 -13.23177 -13.11863 -13.02268 -13.00243 -12.31648 -12.03791 -11.74765 -11.65872 -11.58917 -11.32608 -11.20319 -11.15997 -11.04252 -10.58860 -10.37485 -10.27844 -10.18668 -9.74556 -9.47238 -9.04716 -6.57162 -2.87161 -1.09124 -0.64295 0.52046 1.21644 1.69086 2.03042 2.64387 2.88777 2.92292 3.10792 3.28377 3.42234 3.53234 3.65793 3.74322 3.85858 3.86535 4.01825 4.04224 4.22503 4.27882 4.34870 4.36379 4.38185 4.46956 4.52920 4.58278 4.59620 4.64408 4.73690 4.84797 4.87073 4.97919 5.03696 5.10991 5.12718 5.14149 5.21836 5.24293 5.27895 5.30269 5.34262 5.57422 5.71465 6.27540 6.43077 6.61402 7.04645 7.93678 8.25244 Molecular weight = 329.15amu Principal moments of inertia in cm(-1) A = 0.020952 B = 0.002961 C = 0.002923 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1336.080681 B = 9455.139923 C = 9578.477698 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.718 6.718 2 C 0.492 3.508 3 O -0.720 6.720 4 C -0.141 4.141 5 C 0.561 3.439 6 O -0.544 6.544 7 N -0.654 5.654 8 C 0.175 3.825 9 C -0.127 4.127 10 C -0.027 4.027 11 C -0.013 4.013 12 C -0.113 4.113 13 C 0.319 3.681 14 O -0.731 6.731 15 O -0.754 6.754 16 C -0.072 4.072 17 C -0.038 4.038 18 C -0.068 4.068 19 C -0.115 4.115 20 C -0.091 4.091 21 C -0.112 4.112 22 C -0.115 4.115 23 C -0.123 4.123 24 C -0.078 4.078 25 H 0.419 0.581 26 H 0.183 0.817 27 H 0.226 0.774 28 H 0.186 0.814 29 H 0.334 0.666 30 H 0.331 0.669 31 H 0.178 0.822 32 H 0.162 0.838 33 H 0.119 0.881 34 H 0.068 0.932 35 H 0.066 0.934 36 H 0.095 0.905 37 H 0.056 0.944 38 H 0.065 0.935 39 H 0.084 0.916 40 H 0.070 0.930 41 H 0.075 0.925 42 H 0.059 0.941 43 H 0.031 0.969 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.811 -11.861 -8.854 15.065 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 -0.635 6.635 2 C 0.329 3.671 3 O -0.637 6.637 4 C -0.146 4.146 5 C 0.351 3.649 6 O -0.422 6.422 7 N -0.296 5.296 8 C 0.079 3.921 9 C -0.148 4.148 10 C -0.028 4.028 11 C -0.029 4.029 12 C -0.131 4.131 13 C 0.314 3.686 14 O -0.563 6.563 15 O -0.585 6.585 16 C -0.089 4.089 17 C -0.039 4.039 18 C -0.086 4.086 19 C -0.135 4.135 20 C -0.129 4.129 21 C -0.149 4.149 22 C -0.153 4.153 23 C -0.160 4.160 24 C -0.117 4.117 25 H 0.257 0.743 26 H 0.200 0.800 27 H 0.242 0.758 28 H 0.203 0.797 29 H 0.168 0.832 30 H 0.166 0.834 31 H 0.196 0.804 32 H 0.180 0.820 33 H 0.137 0.863 34 H 0.086 0.914 35 H 0.085 0.915 36 H 0.113 0.887 37 H 0.074 0.926 38 H 0.083 0.917 39 H 0.103 0.897 40 H 0.089 0.911 41 H 0.094 0.906 42 H 0.078 0.922 43 H 0.050 0.950 Dipole moment (debyes) X Y Z Total from point charges 3.770 -10.876 -8.231 14.151 hybrid contribution -2.046 -0.957 0.677 2.358 sum 1.724 -11.833 -7.554 14.144 Atomic orbital electron populations 1.90643 1.18962 1.91033 1.62875 1.18558 0.85933 0.87126 0.75444 1.90623 1.74345 1.35846 1.62924 1.21946 0.96871 0.95210 1.00619 1.20313 0.80246 0.84012 0.80350 1.90520 1.71746 1.44082 1.35881 1.43426 1.29496 1.32911 1.23802 1.18259 0.89147 0.89551 0.95128 1.21119 0.99185 0.95921 0.98547 1.18274 0.95824 0.96158 0.92569 1.21496 0.91352 0.89844 1.00239 1.21371 0.96347 0.98692 0.96656 1.28588 0.72903 0.71617 0.95541 1.93456 1.61698 1.61103 1.40033 1.93467 1.62055 1.60060 1.42936 1.21743 0.94744 0.92696 0.99712 1.17563 0.95762 0.95483 0.95080 1.20979 0.95277 0.94080 0.98285 1.21030 0.95985 0.98471 0.97969 1.21389 0.97915 0.99825 0.93727 1.21579 0.98769 0.94995 0.99551 1.21548 0.97502 1.02725 0.93482 1.21745 0.98754 0.96424 0.99107 1.21111 0.97095 0.99391 0.94070 0.74288 0.79956 0.75787 0.79655 0.83162 0.83437 0.80445 0.82032 0.86344 0.91361 0.91498 0.88653 0.92561 0.91674 0.89706 0.91123 0.90649 0.92201 0.95028 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.72 -45.13 16.39 19.06 0.31 -44.82 16 2 C 0.49 28.61 6.64 71.24 0.47 29.08 16 3 O -0.72 -47.11 17.67 19.02 0.34 -46.77 16 4 C -0.14 -6.11 0.55 -53.68 -0.03 -6.14 16 5 C 0.56 22.12 4.18 87.66 0.37 22.48 16 6 O -0.54 -22.24 11.32 -3.04 -0.03 -22.28 16 7 N -0.65 -21.31 4.55 -303.58 -1.38 -22.69 16 8 C 0.18 4.66 6.25 38.24 0.24 4.90 16 9 C -0.13 -2.06 9.69 22.67 0.22 -1.84 16 10 C -0.03 -0.39 5.74 -21.25 -0.12 -0.51 16 11 C -0.01 -0.10 9.73 22.31 0.22 0.12 16 12 C -0.11 -1.51 9.65 22.23 0.21 -1.30 16 13 C 0.32 7.02 9.78 22.86 0.22 7.25 16 14 O -0.73 -26.36 17.20 -127.47 -2.19 -28.55 16 15 O -0.75 -28.87 17.19 -127.47 -2.19 -31.06 16 16 C -0.07 -1.38 9.49 22.79 0.22 -1.16 16 17 C -0.04 -0.69 5.74 -21.29 -0.12 -0.81 16 18 C -0.07 -1.43 9.74 22.33 0.22 -1.21 16 19 C -0.11 -3.25 8.55 22.16 0.19 -3.06 16 20 C -0.09 -3.10 4.55 30.60 0.14 -2.96 16 21 C -0.11 -2.84 5.70 30.60 0.17 -2.66 16 22 C -0.12 -2.92 5.92 30.59 0.18 -2.74 16 23 C -0.12 -3.91 5.63 30.61 0.17 -3.74 16 24 C -0.08 -3.25 4.29 30.61 0.13 -3.12 16 25 H 0.42 12.80 7.99 -92.71 -0.74 12.06 16 26 H 0.18 1.55 8.06 -2.91 -0.02 1.53 16 27 H 0.23 -0.46 8.06 -2.91 -0.02 -0.49 16 28 H 0.19 2.23 7.73 -2.91 -0.02 2.20 16 29 H 0.33 10.56 8.90 -74.06 -0.66 9.90 16 30 H 0.33 11.09 8.90 -74.05 -0.66 10.43 16 31 H 0.18 3.49 7.73 -2.91 -0.02 3.47 16 32 H 0.16 2.68 8.06 -2.91 -0.02 2.66 16 33 H 0.12 4.17 6.39 -2.91 -0.02 4.15 16 34 H 0.07 2.11 7.46 -2.39 -0.02 2.10 16 35 H 0.07 2.47 8.09 -2.39 -0.02 2.45 16 36 H 0.09 1.83 8.14 -2.39 -0.02 1.82 16 37 H 0.06 1.44 7.22 -2.39 -0.02 1.43 16 38 H 0.06 1.61 8.14 -2.39 -0.02 1.59 16 39 H 0.08 1.71 8.14 -2.38 -0.02 1.69 16 40 H 0.07 1.99 8.14 -2.38 -0.02 1.97 16 41 H 0.08 2.60 5.51 -2.39 -0.01 2.59 16 42 H 0.06 2.55 8.09 -2.39 -0.02 2.53 16 43 H 0.03 1.42 8.10 -2.38 -0.02 1.40 16 Total: -1.00 -93.71 354.99 -4.43 -98.14 By element: Atomic # 1 Polarization: 67.84 SS G_CDS: -2.38 Total: 65.47 kcal Atomic # 6 Polarization: 29.46 SS G_CDS: 3.10 Total: 32.56 kcal Atomic # 7 Polarization: -21.31 SS G_CDS: -1.38 Total: -22.69 kcal Atomic # 8 Polarization: -169.71 SS G_CDS: -3.77 Total: -173.48 kcal Total: -93.71 -4.43 -98.14 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. REAL300009850687.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 39.858 kcal (2) G-P(sol) polarization free energy of solvation -93.710 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -53.852 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.427 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.137 kcal (6) G-S(sol) free energy of system = (1) + (5) -58.279 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.34 seconds