Wall clock time and date at job start Fri Jan 17 2020 01:31:00 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 1.21919 * 1 3 3 O 1.21924 * 120.00184 * 2 1 4 4 C 1.50708 * 120.00284 * 179.97438 * 2 1 3 5 5 N 1.46903 * 109.46770 * 16.44108 * 4 2 1 6 6 C 1.46898 * 110.99689 * 85.02633 * 5 4 2 7 7 C 1.50702 * 109.47200 * 174.78495 * 6 5 4 8 8 C 1.37944 * 120.06222 * 100.76204 * 7 6 5 9 9 C 1.38393 * 120.12585 * 180.25625 * 8 7 6 10 10 C 1.38355 * 120.24063 * 359.44480 * 9 8 7 11 11 C 1.38000 * 120.11840 * 0.55610 * 10 9 8 12 12 C 1.39371 * 119.88083 * 359.72382 * 11 10 9 13 Xx 1.56999 * 120.12416 * 180.02562 * 12 11 10 14 13 O 1.41998 * 119.99735 * 188.14906 * 13 12 11 15 14 O 1.42001 * 119.99610 * 8.15207 * 13 12 11 16 15 C 1.50698 * 109.47018 * 256.44431 * 4 2 1 17 16 C 1.38251 * 119.97176 * 79.72028 * 16 4 2 18 17 C 1.38285 * 120.10968 * 179.76343 * 17 16 4 19 18 C 1.38121 * 120.05873 * 0.51574 * 18 17 16 20 19 C 1.38755 * 119.94171 * 359.73983 * 19 18 17 21 20 O 1.35901 * 120.05294 * 179.97438 * 20 19 18 22 21 C 1.38166 * 119.97425 * 259.99861 * 16 4 2 23 22 H 1.08993 * 109.47070 * 136.44755 * 4 2 1 24 23 H 1.00903 * 110.99709 * 208.97637 * 5 4 2 25 24 H 1.09007 * 109.47352 * 54.78587 * 6 5 4 26 25 H 1.08997 * 109.47427 * 294.78593 * 6 5 4 27 26 H 1.08003 * 119.93815 * 359.97438 * 8 7 6 28 27 H 1.08000 * 119.88543 * 179.70732 * 9 8 7 29 28 H 1.07995 * 119.94080 * 180.27529 * 10 9 8 30 29 H 1.07998 * 120.05960 * 179.69581 * 11 10 9 31 30 H 0.96704 * 113.99583 * 185.02607 * 14 13 12 32 31 H 0.96697 * 113.99460 * 180.02562 * 15 13 12 33 32 H 1.07996 * 119.94292 * 0.02562 * 17 16 4 34 33 H 1.07998 * 119.97172 * 180.23152 * 18 17 16 35 34 H 1.07996 * 120.02962 * 179.72344 * 19 18 17 36 35 H 0.96694 * 114.00013 * 270.02251 * 21 20 19 37 36 H 1.07997 * 120.02336 * 359.95967 * 22 16 4 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 1.9728 -1.3051 0.0006 5 7 1.0672 -2.3936 -0.3909 6 6 0.9886 -2.5127 -1.8530 7 6 0.1556 -3.7152 -2.2149 8 6 -1.1593 -3.5544 -2.6000 9 6 -1.9271 -4.6582 -2.9276 10 6 -1.3779 -5.9273 -2.8820 11 6 -0.0637 -6.0998 -2.4982 12 6 0.7125 -4.9922 -2.1616 13 8 2.9452 -4.0788 -1.2176 14 8 2.8247 -6.4562 -1.8367 15 6 2.5124 -1.5730 1.3819 16 6 1.6813 -2.0856 2.3606 17 6 2.1746 -2.3370 3.6278 18 6 3.4968 -2.0665 3.9217 19 6 4.3316 -1.5471 2.9426 20 8 5.6328 -1.2796 3.2295 21 6 3.8358 -1.3007 1.6709 22 1 2.7994 -1.2477 -0.7075 23 1 1.3491 -3.2669 0.0284 24 1 1.9921 -2.6293 -2.2625 25 1 0.5295 -1.6148 -2.2666 26 1 -1.5917 -2.5656 -2.6416 27 1 -2.9574 -4.5282 -3.2240 28 1 -1.9802 -6.7849 -3.1430 29 1 0.3626 -7.0913 -2.4582 30 1 3.8771 -4.2732 -1.0476 31 1 3.7459 -6.4747 -1.5432 32 1 0.6461 -2.2939 2.1340 33 1 1.5244 -2.7410 4.3896 34 1 3.8805 -2.2589 4.9127 35 1 5.7870 -0.3833 3.5578 36 1 4.4836 -0.8967 0.9070 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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 REAL300018695746.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:31:00 Heat of formation + Delta-G solvation = -37.389165 kcal Electronic energy + Delta-G solvation = -24850.300467 eV Core-core repulsion = 20919.732204 eV Total energy + Delta-G solvation = -3930.568263 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 289.118 amu Computer time = 1.63 seconds Orbital eigenvalues (eV) -41.18109 -40.77372 -39.63477 -37.82706 -36.67188 -34.78088 -33.66858 -33.10455 -32.47371 -32.15183 -31.62624 -30.59041 -27.86388 -25.55525 -23.83979 -23.58652 -22.96065 -22.30955 -20.18804 -18.97615 -17.90956 -17.35989 -17.27752 -16.92241 -16.57667 -16.54816 -16.02842 -15.89762 -15.76498 -15.63092 -15.17286 -14.97353 -14.90438 -14.71578 -14.33045 -14.04670 -13.78107 -13.41309 -13.31067 -13.21807 -12.62239 -12.59531 -12.41244 -11.47547 -11.28805 -11.06757 -10.64972 -10.57447 -10.36018 -10.25694 -10.20296 -10.08040 -9.76092 -9.50021 -8.98129 -6.49386 -2.84196 -0.55108 -0.29517 0.24192 0.30152 2.09230 2.57866 2.73894 2.97132 3.10535 3.22471 3.39390 3.53130 3.74823 3.79572 3.85967 3.92317 4.05475 4.14852 4.27437 4.35070 4.40829 4.51437 4.54591 4.57511 4.62094 4.79948 4.90839 4.93211 4.99341 5.03147 5.29975 5.34313 5.37741 5.52479 5.84662 5.88173 6.22310 6.51963 6.63052 6.77044 7.96701 8.41022 Molecular weight = 289.12amu Principal moments of inertia in cm(-1) A = 0.015787 B = 0.005657 C = 0.004773 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1773.169755 B = 4948.118773 C = 5864.966570 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.694 6.694 2 C 0.494 3.506 3 O -0.745 6.745 4 C 0.088 3.912 5 N -0.633 5.633 6 C 0.103 3.897 7 C -0.081 4.081 8 C -0.057 4.057 9 C -0.072 4.072 10 C -0.040 4.040 11 C -0.106 4.106 12 C 0.315 3.685 13 O -0.695 6.695 14 O -0.774 6.774 15 C -0.062 4.062 16 C -0.128 4.128 17 C -0.096 4.096 18 C -0.146 4.146 19 C 0.103 3.897 20 O -0.503 6.503 21 C -0.159 4.159 22 H 0.021 0.979 23 H 0.340 0.660 24 H 0.046 0.954 25 H 0.071 0.929 26 H 0.177 0.823 27 H 0.215 0.785 28 H 0.229 0.771 29 H 0.183 0.817 30 H 0.323 0.677 31 H 0.322 0.678 32 H 0.122 0.878 33 H 0.166 0.834 34 H 0.165 0.835 35 H 0.409 0.591 36 H 0.105 0.895 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.443 -15.540 -2.330 17.838 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 -0.609 6.609 2 C 0.331 3.669 3 O -0.665 6.665 4 C -0.025 4.025 5 N -0.266 5.266 6 C -0.026 4.026 7 C -0.082 4.082 8 C -0.075 4.075 9 C -0.089 4.089 10 C -0.057 4.057 11 C -0.124 4.124 12 C 0.309 3.691 13 O -0.527 6.527 14 O -0.604 6.604 15 C -0.063 4.063 16 C -0.147 4.147 17 C -0.114 4.114 18 C -0.164 4.164 19 C 0.059 3.941 20 O -0.316 6.316 21 C -0.179 4.179 22 H 0.038 0.962 23 H 0.160 0.840 24 H 0.063 0.937 25 H 0.089 0.911 26 H 0.194 0.806 27 H 0.232 0.768 28 H 0.245 0.755 29 H 0.200 0.800 30 H 0.158 0.842 31 H 0.155 0.845 32 H 0.140 0.860 33 H 0.183 0.817 34 H 0.182 0.818 35 H 0.267 0.733 36 H 0.123 0.877 Dipole moment (debyes) X Y Z Total from point charges -10.603 -15.182 -2.840 18.734 hybrid contribution 4.121 0.382 0.249 4.146 sum -6.482 -14.800 -2.592 16.364 Atomic orbital electron populations 1.90513 1.18414 1.90735 1.61252 1.18653 0.86366 0.86615 0.75295 1.90585 1.74803 1.36489 1.64582 1.21188 0.93153 0.95033 0.93079 1.60595 1.51850 1.07253 1.06905 1.20857 0.97431 0.94151 0.90123 1.20657 0.94764 0.91274 1.01498 1.21807 0.85548 1.04035 0.96153 1.22399 1.03117 0.89982 0.93366 1.22135 0.86948 1.01124 0.95468 1.22297 0.91327 0.99616 0.99124 1.29030 0.39606 0.94311 1.06195 1.93417 1.26521 1.38331 1.94395 1.93437 1.28877 1.48245 1.89828 1.19595 0.93647 0.97919 0.95146 1.21179 0.99878 0.99865 0.93729 1.21381 0.95720 0.98473 0.95796 1.21664 0.93214 1.01469 1.00044 1.18391 0.84301 0.99734 0.91709 1.84717 1.21323 1.38217 1.87313 1.21309 0.95077 1.03135 0.98352 0.96154 0.84034 0.93680 0.91075 0.80627 0.76849 0.75512 0.80019 0.84208 0.84451 0.85997 0.81654 0.81770 0.73275 0.87650 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 32. 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 -49.92 17.42 19.06 0.33 -49.59 16 2 C 0.49 34.26 7.12 71.24 0.51 34.77 16 3 O -0.75 -57.08 18.00 19.04 0.34 -56.74 16 4 C 0.09 5.01 2.62 43.42 0.11 5.12 16 5 N -0.63 -31.06 4.90 -503.37 -2.47 -33.53 16 6 C 0.10 4.44 4.74 85.56 0.41 4.84 16 7 C -0.08 -2.43 5.38 -19.65 -0.11 -2.54 16 8 C -0.06 -1.06 9.66 22.24 0.21 -0.84 16 9 C -0.07 -0.46 10.04 22.33 0.22 -0.24 16 10 C -0.04 -0.21 10.04 22.24 0.22 0.01 16 11 C -0.11 -1.81 9.76 22.49 0.22 -1.59 16 12 C 0.31 9.40 9.67 22.83 0.22 9.62 16 13 O -0.70 -33.29 12.21 -127.47 -1.56 -34.85 16 14 O -0.77 -34.67 17.28 -127.47 -2.20 -36.87 16 15 C -0.06 -3.19 4.69 -19.88 -0.09 -3.29 16 16 C -0.13 -5.72 9.00 22.28 0.20 -5.52 16 17 C -0.10 -3.32 10.04 22.25 0.22 -3.10 16 18 C -0.15 -4.78 9.99 22.37 0.22 -4.55 16 19 C 0.10 3.95 6.70 22.51 0.15 4.10 16 20 O -0.50 -16.14 13.50 -92.44 -1.25 -17.39 16 21 C -0.16 -7.55 9.61 22.37 0.21 -7.33 16 22 H 0.02 1.24 7.58 -2.39 -0.02 1.23 16 23 H 0.34 16.39 6.18 -89.69 -0.55 15.84 16 24 H 0.05 2.17 5.96 -2.38 -0.01 2.16 16 25 H 0.07 3.23 7.94 -2.39 -0.02 3.21 16 26 H 0.18 3.19 8.03 -2.91 -0.02 3.16 16 27 H 0.21 -0.68 8.06 -2.91 -0.02 -0.70 16 28 H 0.23 -1.26 8.06 -2.91 -0.02 -1.28 16 29 H 0.18 2.99 7.80 -2.91 -0.02 2.97 16 30 H 0.32 14.80 8.91 -74.05 -0.66 14.14 16 31 H 0.32 13.55 8.91 -74.06 -0.66 12.89 16 32 H 0.12 5.56 7.72 -2.91 -0.02 5.54 16 33 H 0.17 4.22 8.06 -2.91 -0.02 4.20 16 34 H 0.16 3.98 8.06 -2.91 -0.02 3.96 16 35 H 0.41 8.98 9.06 -74.06 -0.67 8.31 16 36 H 0.11 5.16 8.04 -2.91 -0.02 5.14 16 Total: -1.00 -112.08 320.74 -6.64 -118.72 By element: Atomic # 1 Polarization: 83.54 SS G_CDS: -2.78 Total: 80.76 kcal Atomic # 6 Polarization: 26.53 SS G_CDS: 2.94 Total: 29.48 kcal Atomic # 7 Polarization: -31.06 SS G_CDS: -2.47 Total: -33.53 kcal Atomic # 8 Polarization: -191.10 SS G_CDS: -4.33 Total: -195.43 kcal Total: -112.08 -6.64 -118.72 kcal The number of atoms in the molecule is 36 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. REAL300018695746.mol2 37 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 81.333 kcal (2) G-P(sol) polarization free energy of solvation -112.082 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -30.749 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.640 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -118.722 kcal (6) G-S(sol) free energy of system = (1) + (5) -37.389 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.63 seconds