Wall clock time and date at job start Mon Jan 13 2020 22:11:14 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 1.21924 * 1 3 3 O 1.21923 * 120.00272 * 2 1 4 4 C 1.50703 * 120.00108 * 179.97438 * 2 1 3 5 5 O 1.42904 * 109.46705 * 359.97438 * 4 2 1 6 6 C 1.35710 * 116.99859 * 179.97438 * 5 4 2 7 7 C 1.39006 * 119.91105 * 359.72806 * 6 5 4 8 8 C 1.37701 * 120.08360 * 180.27232 * 7 6 5 9 9 C 1.39730 * 119.91461 * 359.97438 * 8 7 6 10 10 C 1.47601 * 120.08619 * 180.02562 * 9 8 7 11 11 O 1.21580 * 120.00491 * 221.62599 * 10 9 8 12 12 N 1.34782 * 120.00119 * 41.62839 * 10 9 8 13 13 C 1.46931 * 120.62704 * 5.84654 * 12 10 9 14 14 C 1.53191 * 108.77333 * 126.37264 * 13 12 10 15 15 C 1.53039 * 109.31411 * 54.63574 * 14 13 12 16 16 C 1.53042 * 109.53553 * 298.63079 * 15 14 13 17 17 C 1.52998 * 109.49937 * 181.31628 * 16 15 14 18 Xx 1.56993 * 109.47328 * 175.00361 * 17 16 15 19 18 O 1.41999 * 120.00392 * 359.97438 * 18 17 16 20 19 O 1.42003 * 119.99976 * 180.02562 * 18 17 16 21 20 C 1.46917 * 120.63335 * 185.57040 * 12 10 9 22 21 C 1.39731 * 119.82525 * 0.02562 * 9 8 7 23 22 C 1.37701 * 119.91189 * 359.97438 * 22 9 8 24 23 H 1.08994 * 109.47173 * 240.00291 * 4 2 1 25 24 H 1.08997 * 109.47479 * 119.99825 * 4 2 1 26 25 H 1.07992 * 119.95161 * 0.25154 * 7 6 5 27 26 H 1.08008 * 120.03723 * 180.02562 * 8 7 6 28 27 H 1.09003 * 109.58411 * 246.15722 * 13 12 10 29 28 H 1.08999 * 109.58856 * 6.44160 * 13 12 10 30 29 H 1.09005 * 109.49491 * 174.58997 * 14 13 12 31 30 H 1.08998 * 109.49857 * 294.67900 * 14 13 12 32 31 H 1.08992 * 109.46048 * 58.65425 * 15 14 13 33 32 H 1.08997 * 109.45848 * 178.61890 * 15 14 13 34 33 H 1.09000 * 109.50369 * 301.38827 * 16 15 14 35 34 H 1.09003 * 109.47074 * 295.00782 * 17 16 15 36 35 H 1.08999 * 109.46702 * 54.99999 * 17 16 15 37 36 H 0.96690 * 114.00626 * 180.02562 * 19 18 17 38 37 H 0.96700 * 113.99998 * 179.97438 * 20 18 17 39 38 H 1.09003 * 109.58985 * 353.41531 * 21 12 10 40 39 H 1.09001 * 109.58901 * 113.84083 * 21 12 10 41 40 H 1.08006 * 120.04033 * 180.02562 * 22 9 8 42 41 H 1.08001 * 119.95859 * 179.97438 * 23 22 9 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 1.9728 -1.3051 0.0006 5 8 1.0441 -2.3913 0.0017 6 6 1.5628 -3.6453 0.0018 7 6 2.9411 -3.8254 -0.0049 8 6 3.4712 -5.0962 -0.0105 9 6 2.6216 -6.2056 -0.0089 10 6 3.1858 -7.5696 -0.0143 11 8 2.6877 -8.4308 -0.7132 12 7 4.2531 -7.8605 0.7556 13 6 4.7872 -6.8696 1.6999 14 6 4.8618 -7.5052 3.0918 15 6 5.6732 -8.8004 3.0140 16 6 4.9775 -9.7843 2.0704 17 6 5.7719 -11.0908 2.0187 18 8 3.7465 -11.7972 0.5663 19 8 5.5328 -13.4419 0.9576 20 6 4.9008 -9.1765 0.6710 21 6 1.2367 -6.0204 -0.0022 22 6 0.7143 -4.7463 0.0034 23 1 2.5994 -1.3625 0.8906 24 1 2.5994 -1.3633 -0.8893 25 1 3.5969 -2.9674 -0.0060 26 1 4.5423 -5.2353 -0.0152 27 1 5.7847 -6.5642 1.3838 28 1 4.1305 -6.0001 1.7277 29 1 5.3453 -6.8138 3.7820 30 1 3.8548 -7.7274 3.4447 31 1 6.6723 -8.5810 2.6376 32 1 5.7486 -9.2420 4.0077 33 1 3.9695 -9.9854 2.4332 34 1 6.7486 -10.9047 1.5720 35 1 5.9024 -11.4769 3.0296 36 1 3.3423 -12.5095 0.0524 37 1 4.9817 -14.0191 0.4115 38 1 4.3177 -9.8297 0.0219 39 1 5.9077 -9.0630 0.2692 40 1 0.5768 -6.8754 -0.0006 41 1 -0.3560 -4.6023 0.0081 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 REAL300009850753.mol2 42 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 22:11:14 Heat of formation + Delta-G solvation = -134.019192 kcal Electronic energy + Delta-G solvation = -27447.724485 eV Core-core repulsion = 23139.660880 eV Total energy + Delta-G solvation = -4308.063604 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.149 amu Computer time = 3.16 seconds Orbital eigenvalues (eV) -41.85919 -40.96503 -39.65328 -38.93811 -37.93851 -35.20811 -35.08019 -33.00035 -32.63441 -32.31093 -32.16187 -31.48985 -29.20866 -27.56794 -26.76987 -24.11717 -23.81571 -23.14767 -21.70985 -20.67221 -20.32692 -19.23133 -18.45836 -17.62341 -17.29585 -17.18250 -16.55132 -16.25896 -16.08793 -15.65970 -15.59792 -15.55859 -15.35308 -15.23538 -14.99885 -14.67565 -14.57034 -14.52500 -14.27141 -14.07751 -13.84622 -13.52276 -13.46056 -13.18823 -12.37967 -12.23257 -12.08673 -11.96172 -11.88949 -11.80371 -11.02770 -10.89207 -10.78894 -10.58884 -10.46876 -10.14656 -9.87544 -9.84937 -9.80044 -9.27888 -6.30497 -1.91916 -0.09322 0.22353 1.58063 1.83238 2.16941 2.63237 2.75765 2.78170 3.20913 3.37507 3.48563 3.59201 3.63556 3.77663 3.86724 3.91251 3.97373 3.99471 4.12779 4.16815 4.25101 4.34795 4.37498 4.47228 4.48666 4.54201 4.75567 4.83919 4.88616 4.89822 4.98536 5.04422 5.08160 5.19768 5.25180 5.30801 5.46670 5.58525 6.23350 6.35759 6.58207 6.78012 7.04410 7.74320 8.10025 Molecular weight = 309.15amu Principal moments of inertia in cm(-1) A = 0.029004 B = 0.002870 C = 0.002698 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 965.167691 B = 9754.346996 C =10375.256116 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.717 6.717 2 C 0.475 3.525 3 O -0.723 6.723 4 C 0.018 3.982 5 O -0.314 6.314 6 C 0.133 3.867 7 C -0.218 4.218 8 C -0.025 4.025 9 C -0.187 4.187 10 C 0.565 3.435 11 O -0.580 6.580 12 N -0.601 5.601 13 C 0.078 3.922 14 C -0.130 4.130 15 C -0.089 4.089 16 C -0.156 4.156 17 C 0.403 3.597 18 O -0.733 6.733 19 O -0.808 6.808 20 C 0.097 3.903 21 C -0.028 4.028 22 C -0.171 4.171 23 H 0.096 0.904 24 H 0.090 0.910 25 H 0.151 0.849 26 H 0.170 0.830 27 H 0.110 0.890 28 H 0.089 0.911 29 H 0.122 0.878 30 H 0.056 0.944 31 H 0.123 0.877 32 H 0.121 0.879 33 H 0.098 0.902 34 H 0.192 0.808 35 H 0.195 0.805 36 H 0.323 0.677 37 H 0.321 0.679 38 H 0.080 0.920 39 H 0.106 0.894 40 H 0.136 0.864 41 H 0.134 0.866 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.035 -23.036 12.033 33.436 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 -0.633 6.633 2 C 0.313 3.687 3 O -0.642 6.642 4 C -0.059 4.059 5 O -0.227 6.227 6 C 0.086 3.914 7 C -0.236 4.236 8 C -0.043 4.043 9 C -0.190 4.190 10 C 0.354 3.646 11 O -0.460 6.460 12 N -0.333 5.333 13 C -0.043 4.043 14 C -0.168 4.168 15 C -0.126 4.126 16 C -0.175 4.175 17 C 0.364 3.636 18 O -0.565 6.565 19 O -0.639 6.639 20 C -0.025 4.025 21 C -0.047 4.047 22 C -0.190 4.190 23 H 0.114 0.886 24 H 0.108 0.892 25 H 0.168 0.832 26 H 0.187 0.813 27 H 0.128 0.872 28 H 0.107 0.893 29 H 0.140 0.860 30 H 0.075 0.925 31 H 0.141 0.859 32 H 0.140 0.860 33 H 0.116 0.884 34 H 0.209 0.791 35 H 0.212 0.788 36 H 0.157 0.843 37 H 0.154 0.846 38 H 0.098 0.902 39 H 0.124 0.876 40 H 0.154 0.846 41 H 0.152 0.848 Dipole moment (debyes) X Y Z Total from point charges 21.162 -21.988 12.547 32.996 hybrid contribution -1.608 -1.125 -1.478 2.457 sum 19.553 -23.113 11.069 32.235 Atomic orbital electron populations 1.90632 1.19898 1.91196 1.61594 1.18876 0.86480 0.87516 0.75782 1.90659 1.74374 1.34987 1.64154 1.23708 0.92942 0.86001 1.03259 1.86243 1.36846 1.12552 1.87027 1.19957 0.93710 0.84804 0.92933 1.21460 0.93014 0.99837 1.09299 1.21311 1.00765 0.89304 0.92937 1.19703 0.94289 0.92941 1.12087 1.18437 0.79625 0.87180 0.79323 1.90812 1.61250 1.49991 1.43954 1.47982 1.29895 1.15663 1.39726 1.22549 1.01560 0.91375 0.88822 1.21958 1.01428 0.97210 0.96214 1.21791 1.00187 0.91611 0.99000 1.22831 1.04101 0.91787 0.98805 1.32797 0.81997 0.64511 0.84257 1.93331 1.55178 1.33498 1.74539 1.93331 1.50014 1.46278 1.74258 1.21918 0.99837 0.83786 0.96962 1.20944 0.94252 0.95876 0.93658 1.20470 1.00424 0.90029 1.08070 0.88596 0.89179 0.83177 0.81315 0.87241 0.89270 0.85991 0.92529 0.85919 0.86039 0.88434 0.79078 0.78773 0.84274 0.84621 0.90158 0.87616 0.84587 0.84840 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -52.53 17.40 25.16 0.44 -52.09 16 2 C 0.48 31.10 8.13 71.24 0.58 31.68 16 3 O -0.72 -50.89 18.00 19.05 0.34 -50.55 16 4 C 0.02 0.84 5.29 71.24 0.38 1.22 16 5 O -0.31 -14.75 9.66 -71.33 -0.69 -15.44 16 6 C 0.13 4.76 6.70 22.64 0.15 4.92 16 7 C -0.22 -5.92 9.01 22.33 0.20 -5.72 16 8 C -0.03 -0.53 7.38 22.50 0.17 -0.36 16 9 C -0.19 -4.78 5.08 -20.08 -0.10 -4.88 16 10 C 0.56 14.79 7.29 86.71 0.63 15.42 16 11 O -0.58 -21.21 16.36 -3.97 -0.06 -21.28 16 12 N -0.60 -9.20 2.98 -823.40 -2.45 -11.65 16 13 C 0.08 0.48 4.93 86.36 0.43 0.91 16 14 C -0.13 -0.03 6.08 30.67 0.19 0.15 16 15 C -0.09 0.58 5.17 30.62 0.16 0.73 16 16 C -0.16 -0.49 2.04 -10.86 -0.02 -0.51 16 17 C 0.40 -0.10 9.01 71.98 0.65 0.55 16 18 O -0.73 -23.28 14.58 -127.47 -1.86 -25.14 16 19 O -0.81 -25.21 17.78 -127.47 -2.27 -27.48 16 20 C 0.10 1.22 5.52 86.22 0.48 1.69 16 21 C -0.03 -0.82 9.64 22.50 0.22 -0.61 16 22 C -0.17 -5.61 9.97 22.32 0.22 -5.39 16 23 H 0.10 3.86 7.66 -2.39 -0.02 3.84 16 24 H 0.09 3.74 7.64 -2.39 -0.02 3.72 16 25 H 0.15 3.65 6.28 -2.91 -0.02 3.64 16 26 H 0.17 2.14 6.72 -2.91 -0.02 2.12 16 27 H 0.11 0.00 8.13 -2.39 -0.02 -0.02 16 28 H 0.09 0.89 4.81 -2.39 -0.01 0.88 16 29 H 0.12 -0.50 8.14 -2.38 -0.02 -0.52 16 30 H 0.06 0.30 8.14 -2.39 -0.02 0.28 16 31 H 0.12 -1.55 8.14 -2.39 -0.02 -1.57 16 32 H 0.12 -1.46 8.14 -2.39 -0.02 -1.48 16 33 H 0.10 1.03 8.03 -2.39 -0.02 1.01 16 34 H 0.19 -1.92 8.14 -2.39 -0.02 -1.94 16 35 H 0.19 -2.03 8.14 -2.39 -0.02 -2.05 16 36 H 0.32 10.33 8.90 -74.06 -0.66 9.67 16 37 H 0.32 9.82 8.90 -74.06 -0.66 9.16 16 38 H 0.08 2.04 4.78 -2.39 -0.01 2.03 16 39 H 0.11 0.55 8.14 -2.39 -0.02 0.53 16 40 H 0.14 3.77 8.06 -2.91 -0.02 3.75 16 41 H 0.13 4.35 8.06 -2.91 -0.02 4.33 16 Total: -1.00 -122.57 342.97 -3.87 -126.44 By element: Atomic # 1 Polarization: 39.02 SS G_CDS: -1.64 Total: 37.38 kcal Atomic # 6 Polarization: 35.48 SS G_CDS: 4.32 Total: 39.80 kcal Atomic # 7 Polarization: -9.20 SS G_CDS: -2.45 Total: -11.65 kcal Atomic # 8 Polarization: -187.87 SS G_CDS: -4.10 Total: -191.97 kcal Total: -122.57 -3.87 -126.44 kcal The number of atoms in the molecule is 41 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. REAL300009850753.mol2 42 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 -7.579 kcal (2) G-P(sol) polarization free energy of solvation -122.570 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -130.150 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.870 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -126.440 kcal (6) G-S(sol) free energy of system = (1) + (5) -134.019 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.17 seconds