Wall clock time and date at job start Mon Jan 13 2020 20:17:43 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 1.21278 * 1 3 3 C 1.50703 * 119.99985 * 2 1 4 4 C 1.53000 * 109.46912 * 359.97438 * 3 2 1 5 5 O 1.42661 * 109.50368 * 66.45399 * 4 3 2 6 Xx 1.42108 * 108.79102 * 119.98854 * 5 4 3 7 6 O 1.42001 * 126.47346 * 180.02562 * 6 5 4 8 7 C 1.57025 * 107.04437 * 359.97438 * 6 5 4 9 8 C 1.39052 * 132.97595 * 179.97438 * 8 6 5 10 9 C 1.38113 * 119.70854 * 180.02562 * 9 8 6 11 10 C 1.38346 * 120.05739 * 359.97438 * 10 9 8 12 11 C 1.38416 * 120.38174 * 359.97438 * 11 10 9 13 12 C 1.37925 * 120.07177 * 0.04154 * 12 11 10 14 13 N 1.34777 * 119.99854 * 179.97438 * 2 1 3 15 14 C 1.47025 * 125.64375 * 180.02562 * 14 2 1 16 15 C 1.54324 * 107.26762 * 178.90565 * 15 14 2 17 16 C 1.55152 * 102.94387 * 337.81288 * 16 15 14 18 17 C 1.53005 * 111.00553 * 153.57783 * 17 16 15 19 18 C 1.50694 * 109.47466 * 66.44904 * 18 17 16 20 19 N 1.32107 * 126.53751 * 269.69256 * 19 18 17 21 20 N 1.28941 * 107.64329 * 179.86871 * 20 19 18 22 21 N 1.28788 * 108.88939 * 0.39705 * 21 20 19 23 22 N 1.28942 * 108.89737 * 359.75070 * 22 21 20 24 23 C 1.47423 * 125.65106 * 359.72686 * 14 2 1 25 24 H 1.09002 * 109.47152 * 239.99552 * 3 2 1 26 25 H 1.09001 * 109.46980 * 119.99652 * 3 2 1 27 26 H 1.09001 * 109.49694 * 306.37316 * 4 3 2 28 27 H 0.96694 * 114.00112 * 359.97220 * 7 6 5 29 28 H 1.07996 * 120.14532 * 359.97438 * 9 8 6 30 29 H 1.08004 * 119.96846 * 179.97438 * 10 9 8 31 30 H 1.07999 * 119.81005 * 180.02562 * 11 10 9 32 31 H 1.08002 * 119.96263 * 180.02562 * 12 11 10 33 32 H 1.08990 * 109.88935 * 298.32613 * 15 14 2 34 33 H 1.09006 * 109.88388 * 59.34018 * 15 14 2 35 34 H 1.09009 * 110.71735 * 96.17435 * 16 15 14 36 35 H 1.09004 * 110.72401 * 219.26992 * 16 15 14 37 36 H 1.09001 * 111.00095 * 277.42377 * 17 16 15 38 37 H 1.09001 * 109.47085 * 186.45427 * 18 17 16 39 38 H 1.09003 * 109.46809 * 306.44997 * 18 17 16 40 39 H 1.09005 * 110.36043 * 322.99348 * 24 14 2 41 40 H 1.08994 * 110.37099 * 85.31873 * 24 14 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9720 2.4680 -0.0006 5 8 0.2537 2.4812 1.2319 6 8 -0.0395 4.1277 3.1392 7 6 1.4526 4.5511 0.9648 8 6 2.0195 5.8154 1.0816 9 6 2.8462 6.2899 0.0822 10 6 3.1084 5.5089 -1.0293 11 6 2.5465 4.2495 -1.1482 12 6 1.7191 3.7654 -0.1565 13 7 1.8866 -1.1672 0.0005 14 6 3.3498 -1.3118 0.0011 15 6 3.6607 -2.8232 0.0297 16 6 2.3601 -3.4345 0.6145 17 6 2.1753 -4.8798 0.1476 18 6 3.2624 -5.7411 0.7369 19 7 4.4398 -6.0005 0.1968 20 7 5.0811 -6.7702 1.0085 21 7 4.3384 -7.0062 2.0338 22 7 3.2176 -6.3852 1.8894 23 6 1.2788 -2.5103 0.0068 24 1 2.5930 1.3628 -0.8900 25 1 2.5929 1.3629 0.8900 26 1 0.2728 2.3483 -0.8282 27 1 -0.6145 3.4711 3.5554 28 1 1.8136 6.4241 1.9497 29 1 3.2885 7.2714 0.1684 30 1 3.7558 5.8836 -1.8082 31 1 2.7561 3.6453 -2.0186 32 1 3.7669 -0.8646 -0.9010 33 1 3.7698 -0.8279 0.8830 34 1 3.8443 -3.1982 -0.9772 35 1 4.5124 -3.0295 0.6779 36 1 2.3548 -3.3735 1.7028 37 1 1.2029 -5.2464 0.4766 38 1 2.2295 -4.9199 -0.9403 39 1 0.3815 -2.5176 0.6257 40 1 1.0422 -2.8244 -1.0097 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300019917065.mol2 41 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 20:17:43 Heat of formation + Delta-G solvation = 126.591737 kcal Electronic energy + Delta-G solvation = -27103.830053 eV Core-core repulsion = 22961.194279 eV Total energy + Delta-G solvation = -4142.635774 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 315.147 amu Computer time = 9.91 seconds Orbital eigenvalues (eV) -43.33211 -41.38921 -40.79148 -38.89539 -36.74017 -34.85768 -32.84695 -32.80342 -32.64060 -31.99820 -31.78711 -30.88374 -30.27312 -27.53828 -25.48713 -24.09231 -23.47104 -22.93155 -22.31094 -21.84560 -21.06247 -20.13351 -18.53848 -17.65611 -17.43676 -17.06564 -16.52715 -16.40182 -16.27416 -15.91096 -15.58212 -15.34179 -15.24653 -14.82761 -14.74127 -14.54219 -14.35621 -14.05967 -13.83733 -13.79372 -13.66842 -13.53113 -13.06963 -12.85940 -12.45111 -12.35728 -12.24841 -11.83135 -11.58380 -11.19880 -11.14854 -11.04792 -11.00339 -10.66396 -10.66287 -10.64452 -10.31996 -9.88167 -9.82984 -9.69313 -6.85172 -2.83977 -0.56806 -0.29919 1.56905 1.87601 2.11683 2.16893 2.23815 2.80330 2.85362 3.31154 3.38784 3.60052 3.61246 3.74408 3.77904 3.83207 3.86748 4.05546 4.10414 4.23251 4.25467 4.29457 4.34146 4.36368 4.52583 4.56339 4.68304 4.72588 4.73842 4.76002 4.84222 4.92871 4.96050 5.02416 5.09716 5.19043 5.29273 5.31429 5.42693 5.47850 5.66957 6.00641 6.33174 6.46326 6.47409 7.10134 9.06158 Molecular weight = 315.15amu Principal moments of inertia in cm(-1) A = 0.022595 B = 0.002601 C = 0.002511 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1238.932089 B =10761.513772 C =11149.204258 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.584 6.584 2 C 0.523 3.477 3 C -0.144 4.144 4 C 0.114 3.886 5 O -0.462 6.462 6 O -0.783 6.783 7 C 0.261 3.739 8 C -0.120 4.120 9 C -0.045 4.045 10 C -0.068 4.068 11 C -0.060 4.060 12 C -0.077 4.077 13 N -0.620 5.620 14 C 0.108 3.892 15 C -0.112 4.112 16 C -0.084 4.084 17 C 0.011 3.989 18 C 0.071 3.929 19 N -0.394 5.394 20 N -0.221 5.221 21 N -0.225 5.225 22 N -0.417 5.417 23 C 0.119 3.881 24 H 0.154 0.846 25 H 0.100 0.900 26 H 0.109 0.891 27 H 0.324 0.676 28 H 0.177 0.823 29 H 0.217 0.783 30 H 0.214 0.786 31 H 0.210 0.790 32 H 0.112 0.888 33 H 0.074 0.926 34 H 0.088 0.912 35 H 0.054 0.946 36 H 0.055 0.945 37 H 0.079 0.921 38 H 0.095 0.905 39 H 0.059 0.941 40 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.362 36.330 -15.904 39.801 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 -0.464 6.464 2 C 0.314 3.686 3 C -0.183 4.183 4 C 0.050 3.950 5 O -0.409 6.409 6 O -0.612 6.612 7 C 0.253 3.747 8 C -0.137 4.137 9 C -0.062 4.062 10 C -0.085 4.085 11 C -0.077 4.077 12 C -0.078 4.078 13 N -0.353 5.353 14 C -0.014 4.014 15 C -0.150 4.150 16 C -0.105 4.105 17 C -0.030 4.030 18 C -0.212 4.212 19 N -0.258 5.258 20 N -0.213 5.213 21 N -0.217 5.217 22 N -0.281 5.281 23 C -0.004 4.004 24 H 0.171 0.829 25 H 0.119 0.881 26 H 0.125 0.875 27 H 0.156 0.844 28 H 0.195 0.805 29 H 0.233 0.767 30 H 0.231 0.769 31 H 0.226 0.774 32 H 0.130 0.870 33 H 0.092 0.908 34 H 0.107 0.893 35 H 0.073 0.927 36 H 0.074 0.926 37 H 0.097 0.903 38 H 0.114 0.886 39 H 0.078 0.922 40 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 3.830 36.260 -15.585 39.652 hybrid contribution -2.073 -1.370 1.731 3.029 sum 1.757 34.889 -13.854 37.580 Atomic orbital electron populations 1.90712 1.16123 1.87669 1.51875 1.20825 0.87356 0.85356 0.75092 1.22320 0.99053 0.89734 1.07236 1.20459 0.92969 0.89061 0.92474 1.95157 1.58496 1.58543 1.28690 1.93370 1.70881 1.42952 1.54024 1.30142 0.83737 0.92340 0.68493 1.22321 0.96350 0.91154 1.03910 1.22073 0.93000 1.02640 0.88487 1.22356 0.96475 0.91143 0.98490 1.21755 0.91954 0.97637 0.96332 1.22369 0.99613 0.94969 0.90835 1.48640 1.08574 1.05299 1.72817 1.22221 0.78861 0.96504 1.03828 1.22510 0.96319 0.93910 1.02271 1.22072 0.95947 0.93199 0.99292 1.19495 0.93036 0.90452 1.00041 1.26046 0.97144 1.04771 0.93259 1.74539 1.06315 1.16734 1.28171 1.77875 1.26976 1.15970 1.00494 1.77903 0.99351 1.22950 1.21500 1.74589 1.18728 1.14316 1.20468 1.22093 0.95503 0.81252 1.01542 0.82884 0.88137 0.87455 0.84353 0.80544 0.76659 0.76943 0.77373 0.86995 0.90815 0.89306 0.92674 0.92629 0.90266 0.88638 0.92215 0.89333 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 149. 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 -0.58 -23.56 15.71 9.27 0.15 -23.41 16 2 C 0.52 15.72 7.74 87.66 0.68 16.40 16 3 C -0.14 -2.77 4.57 29.85 0.14 -2.63 16 4 C 0.11 2.64 3.12 29.79 0.09 2.73 16 5 O -0.46 -18.21 14.02 -122.38 -1.72 -19.92 16 6 O -0.78 -35.65 18.54 -128.58 -2.38 -38.03 16 7 C 0.26 4.53 10.28 22.77 0.23 4.76 16 8 C -0.12 -0.68 10.09 22.44 0.23 -0.45 16 9 C -0.05 0.27 10.04 22.27 0.22 0.50 16 10 C -0.07 0.59 10.04 22.34 0.22 0.81 16 11 C -0.06 0.16 10.03 22.24 0.22 0.39 16 12 C -0.08 -0.85 5.56 -19.69 -0.11 -0.96 16 13 N -0.62 -17.21 3.33 -812.24 -2.70 -19.91 16 14 C 0.11 2.36 6.49 86.73 0.56 2.92 16 15 C -0.11 -3.38 5.99 31.78 0.19 -3.19 16 16 C -0.08 -2.94 3.05 -9.48 -0.03 -2.97 16 17 C 0.01 0.42 5.36 29.85 0.16 0.58 16 18 C 0.07 3.82 7.18 138.58 1.00 4.81 16 19 N -0.39 -22.77 12.43 -51.29 -0.64 -23.41 16 20 N -0.22 -13.98 13.47 37.02 0.50 -13.48 16 21 N -0.23 -14.54 13.47 37.02 0.50 -14.04 16 22 N -0.42 -25.49 12.43 -51.29 -0.64 -26.13 16 23 C 0.12 3.65 6.37 86.78 0.55 4.20 16 24 H 0.15 1.09 8.13 -2.39 -0.02 1.07 16 25 H 0.10 1.98 8.14 -2.39 -0.02 1.96 16 26 H 0.11 2.52 7.91 -2.39 -0.02 2.50 16 27 H 0.32 14.42 9.30 -74.06 -0.69 13.73 16 28 H 0.18 0.95 8.06 -2.91 -0.02 0.93 16 29 H 0.22 -3.10 8.06 -2.91 -0.02 -3.12 16 30 H 0.21 -3.70 8.06 -2.91 -0.02 -3.72 16 31 H 0.21 -2.06 8.06 -2.91 -0.02 -2.08 16 32 H 0.11 1.53 8.14 -2.39 -0.02 1.51 16 33 H 0.07 1.53 8.14 -2.38 -0.02 1.51 16 34 H 0.09 2.58 8.01 -2.38 -0.02 2.56 16 35 H 0.05 1.96 8.14 -2.38 -0.02 1.94 16 36 H 0.06 2.23 8.14 -2.39 -0.02 2.22 16 37 H 0.08 3.01 8.14 -2.39 -0.02 2.99 16 38 H 0.10 3.32 8.11 -2.39 -0.02 3.30 16 39 H 0.06 2.05 8.04 -2.38 -0.02 2.03 16 40 H 0.09 2.40 8.03 -2.39 -0.02 2.38 16 Total: -1.00 -115.18 347.91 -3.59 -118.76 By element: Atomic # 1 Polarization: 32.69 SS G_CDS: -1.01 Total: 31.67 kcal Atomic # 6 Polarization: 23.53 SS G_CDS: 4.36 Total: 27.90 kcal Atomic # 7 Polarization: -93.99 SS G_CDS: -2.98 Total: -96.97 kcal Atomic # 8 Polarization: -77.41 SS G_CDS: -3.95 Total: -81.37 kcal Total: -115.18 -3.59 -118.76 kcal The number of atoms in the molecule is 40 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. REAL300019917065.mol2 41 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 245.355 kcal (2) G-P(sol) polarization free energy of solvation -115.177 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 130.178 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.586 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.763 kcal (6) G-S(sol) free energy of system = (1) + (5) 126.592 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.91 seconds