Wall clock time and date at job start Mon Jan 13 2020 18:39:01 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 1.52999 * 1 3 3 C 1.53006 * 109.46626 * 2 1 4 4 C 1.52999 * 109.46623 * 179.97438 * 3 2 1 5 5 N 1.46500 * 109.47177 * 65.00225 * 4 3 2 6 6 C 1.34774 * 120.00131 * 204.99570 * 5 4 3 7 7 O 1.21282 * 120.00100 * 359.97438 * 6 5 4 8 8 C 1.50699 * 120.00308 * 179.97438 * 6 5 4 9 9 C 1.53002 * 109.47327 * 179.97438 * 8 6 5 10 10 O 1.42654 * 109.50534 * 294.22621 * 9 8 6 11 Xx 1.42016 * 108.84542 * 239.99795 * 10 9 8 12 11 O 1.41999 * 126.49263 * 179.97438 * 11 10 9 13 12 C 1.57028 * 107.02993 * 0.03650 * 11 10 9 14 13 C 1.39047 * 132.97764 * 179.97438 * 13 11 10 15 14 C 1.38110 * 119.71104 * 180.02562 * 14 13 11 16 15 C 1.38355 * 120.05399 * 359.97438 * 15 14 13 17 16 C 1.38409 * 120.38472 * 0.02697 * 16 15 14 18 17 C 1.37932 * 120.07284 * 359.97438 * 17 16 15 19 18 C 1.50707 * 109.47009 * 184.99986 * 4 3 2 20 19 N 1.32104 * 126.53013 * 284.69209 * 19 4 3 21 20 N 1.28949 * 107.63726 * 179.86685 * 20 19 4 22 21 N 1.28785 * 108.89217 * 0.40058 * 21 20 19 23 22 N 1.28940 * 108.89080 * 359.74751 * 22 21 20 24 23 H 1.09002 * 109.46719 * 180.02562 * 1 2 3 25 24 H 1.08993 * 109.47839 * 299.99931 * 1 2 3 26 25 H 1.09000 * 109.47160 * 60.00369 * 1 2 3 27 26 H 1.08993 * 109.47839 * 240.00069 * 2 1 3 28 27 H 1.09000 * 109.47160 * 119.99631 * 2 1 3 29 28 H 1.09000 * 109.47050 * 299.99699 * 3 2 1 30 29 H 1.09001 * 109.46801 * 59.99811 * 3 2 1 31 30 H 1.08994 * 109.47465 * 305.00017 * 4 3 2 32 31 H 0.97004 * 120.00210 * 24.99770 * 5 4 3 33 32 H 1.08996 * 109.47391 * 300.00333 * 8 6 5 34 33 H 1.09003 * 109.46792 * 60.00127 * 8 6 5 35 34 H 1.09003 * 109.49267 * 54.30619 * 9 8 6 36 35 H 0.96695 * 113.99908 * 0.06796 * 12 11 10 37 36 H 1.07996 * 120.15033 * 0.04817 * 14 13 11 38 37 H 1.07998 * 119.97510 * 180.02562 * 15 14 13 39 38 H 1.08005 * 119.80719 * 180.02562 * 16 15 14 40 39 H 1.08003 * 119.96241 * 179.97438 * 17 16 15 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 2.0399 1.4426 0.0000 4 6 3.5699 1.4426 0.0006 5 7 4.0587 0.8587 -1.2509 6 6 5.2807 0.2923 -1.2981 7 8 5.9759 0.2663 -0.3046 8 6 5.7834 -0.3089 -2.5853 9 6 7.1863 -0.8796 -2.3681 10 8 8.0948 0.1836 -2.0867 11 8 10.2038 1.0964 -3.1593 12 6 8.7952 -0.9811 -4.0721 13 6 9.4281 -1.4492 -5.2182 14 6 8.9014 -2.5298 -5.8982 15 6 7.7491 -3.1426 -5.4390 16 6 7.1165 -2.6791 -4.2985 17 6 7.6334 -1.6007 -3.6112 18 6 4.0721 2.8581 0.1245 19 7 4.0808 3.7754 -0.8261 20 7 4.5845 4.8518 -0.3257 21 7 4.8981 4.6330 0.9040 22 7 4.5928 3.4163 1.2025 23 1 -0.3633 -1.0277 0.0005 24 1 -0.3634 0.5138 0.8899 25 1 -0.3633 0.5138 -0.8900 26 1 1.8934 -0.5138 -0.8899 27 1 1.8933 -0.5138 0.8900 28 1 1.6765 1.9564 -0.8900 29 1 1.6764 1.9564 0.8900 30 1 3.9329 0.8533 0.8426 31 1 3.5029 0.8799 -2.0456 32 1 5.1111 -1.1066 -2.9008 33 1 5.8202 0.4612 -3.3559 34 1 7.1699 -1.5759 -1.5296 35 1 10.2244 1.7533 -2.4500 36 1 10.3280 -0.9703 -5.5750 37 1 9.3897 -2.8972 -6.7886 38 1 7.3408 -3.9876 -5.9737 39 1 6.2171 -3.1624 -3.9464 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300019736544.mol2 40 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 18:39:01 Heat of formation + Delta-G solvation = 108.653403 kcal Electronic energy + Delta-G solvation = -26277.435952 eV Core-core repulsion = 22262.248454 eV Total energy + Delta-G solvation = -4015.187499 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.147 amu Computer time = 10.82 seconds Orbital eigenvalues (eV) -43.41502 -41.27044 -40.58571 -37.76100 -36.68335 -34.47032 -32.92470 -32.84467 -32.62077 -32.45729 -31.82247 -30.88525 -29.23857 -25.83130 -24.93777 -23.62776 -23.09128 -22.39503 -22.08591 -21.37810 -21.21053 -18.54581 -17.55233 -17.32240 -17.20379 -16.71195 -16.36558 -16.13000 -15.94747 -15.56562 -15.37717 -15.27118 -15.10248 -14.56445 -14.48390 -14.28822 -14.15797 -13.99357 -13.67788 -13.35332 -12.91275 -12.84205 -12.48120 -12.45727 -12.13184 -11.92431 -11.56572 -11.39121 -11.11923 -11.06590 -10.99518 -10.75439 -10.71388 -10.68055 -10.36060 -10.21504 -9.94447 -9.84466 -6.88605 -2.82463 -0.59574 -0.31053 1.60546 1.97653 2.09393 2.10175 2.37862 2.76323 2.87142 3.36550 3.54219 3.63612 3.72632 3.82598 3.91691 3.94854 4.00847 4.06942 4.24893 4.26496 4.33627 4.39809 4.55284 4.69851 4.70934 4.73988 4.76189 4.87833 4.92858 5.01002 5.07707 5.15871 5.25786 5.32000 5.32193 5.41878 5.50161 5.58130 5.59099 5.88293 6.25618 6.39098 6.59288 7.33186 8.97442 Molecular weight = 303.15amu Principal moments of inertia in cm(-1) A = 0.014434 B = 0.004248 C = 0.003467 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1939.384412 B = 6590.248642 C = 8073.336896 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 -0.111 4.111 3 C -0.103 4.103 4 C 0.264 3.736 5 N -0.696 5.696 6 C 0.503 3.497 7 O -0.587 6.587 8 C -0.144 4.144 9 C 0.109 3.891 10 O -0.463 6.463 11 O -0.806 6.806 12 C 0.258 3.742 13 C -0.120 4.120 14 C -0.043 4.043 15 C -0.063 4.063 16 C -0.055 4.055 17 C -0.075 4.075 18 C 0.056 3.944 19 N -0.388 5.388 20 N -0.224 5.224 21 N -0.226 5.226 22 N -0.413 5.413 23 H 0.074 0.926 24 H 0.045 0.955 25 H 0.060 0.940 26 H 0.084 0.916 27 H 0.059 0.941 28 H 0.074 0.926 29 H 0.057 0.943 30 H 0.075 0.925 31 H 0.416 0.584 32 H 0.169 0.831 33 H 0.095 0.905 34 H 0.114 0.886 35 H 0.317 0.683 36 H 0.176 0.824 37 H 0.221 0.779 38 H 0.221 0.779 39 H 0.216 0.784 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.885 -32.306 -22.280 39.547 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 -0.148 4.148 3 C -0.143 4.143 4 C 0.154 3.846 5 N -0.349 5.349 6 C 0.291 3.709 7 O -0.466 6.466 8 C -0.183 4.183 9 C 0.046 3.954 10 O -0.411 6.411 11 O -0.634 6.634 12 C 0.250 3.750 13 C -0.137 4.137 14 C -0.059 4.059 15 C -0.080 4.080 16 C -0.072 4.072 17 C -0.076 4.076 18 C -0.228 4.228 19 N -0.252 5.252 20 N -0.216 5.216 21 N -0.218 5.218 22 N -0.277 5.277 23 H 0.093 0.907 24 H 0.064 0.936 25 H 0.079 0.921 26 H 0.103 0.897 27 H 0.078 0.922 28 H 0.092 0.908 29 H 0.075 0.925 30 H 0.093 0.907 31 H 0.254 0.746 32 H 0.187 0.813 33 H 0.113 0.887 34 H 0.130 0.870 35 H 0.149 0.851 36 H 0.193 0.807 37 H 0.237 0.763 38 H 0.237 0.763 39 H 0.232 0.768 Dipole moment (debyes) X Y Z Total from point charges -3.893 -31.601 -21.989 38.695 hybrid contribution 0.655 2.105 1.626 2.739 sum -3.238 -29.496 -20.363 35.988 Atomic orbital electron populations 1.21739 0.94097 1.02663 1.01907 1.21484 0.96977 0.93288 1.03087 1.21748 0.89798 0.99965 1.02746 1.18703 0.94955 0.83065 0.87833 1.45728 1.17910 1.57884 1.13382 1.21367 0.80581 0.77756 0.91155 1.90738 1.56419 1.59950 1.39469 1.22328 0.97856 1.04001 0.94126 1.20567 0.90489 0.91516 0.92877 1.95211 1.54324 1.51911 1.39623 1.93323 1.63104 1.56332 1.50592 1.30104 0.92932 0.65543 0.86380 1.22352 1.03921 0.97371 0.90095 1.22124 0.95824 0.88343 0.99658 1.22416 0.92574 0.99737 0.93243 1.21820 1.01807 0.89748 0.93802 1.22313 0.91270 0.97339 0.96643 1.26621 1.06547 1.00880 0.88772 1.74428 1.22163 0.98264 1.30347 1.77829 1.17830 1.21133 1.04802 1.77866 1.23211 1.10347 1.10329 1.74543 1.19607 1.03506 1.29998 0.90658 0.93553 0.92112 0.89720 0.92239 0.90775 0.92460 0.90735 0.74643 0.81313 0.88685 0.87005 0.85129 0.80692 0.76293 0.76276 0.76755 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 181. 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 -2.73 9.91 71.98 0.71 -2.01 16 2 C -0.11 -2.57 5.82 30.60 0.18 -2.39 16 3 C -0.10 -3.53 4.74 30.60 0.14 -3.39 16 4 C 0.26 11.86 2.51 44.25 0.11 11.97 16 5 N -0.70 -25.76 4.52 -446.10 -2.01 -27.78 16 6 C 0.50 20.33 7.67 87.66 0.67 21.00 16 7 O -0.59 -31.58 15.10 9.98 0.15 -31.43 16 8 C -0.14 -3.80 5.39 29.85 0.16 -3.64 16 9 C 0.11 3.36 3.12 29.79 0.09 3.45 16 10 O -0.46 -23.38 13.97 -122.16 -1.71 -25.09 16 11 O -0.81 -45.01 18.54 -128.57 -2.38 -47.40 16 12 C 0.26 6.07 10.27 22.77 0.23 6.31 16 13 C -0.12 -1.23 10.09 22.43 0.23 -1.00 16 14 C -0.04 0.14 10.04 22.27 0.22 0.36 16 15 C -0.06 0.42 10.04 22.34 0.22 0.64 16 16 C -0.05 0.00 10.04 22.24 0.22 0.22 16 17 C -0.07 -1.21 5.56 -19.69 -0.11 -1.32 16 18 C 0.06 3.43 7.16 138.59 0.99 4.42 16 19 N -0.39 -25.09 12.43 -51.29 -0.64 -25.73 16 20 N -0.22 -15.82 13.47 37.02 0.50 -15.33 16 21 N -0.23 -16.30 13.47 37.02 0.50 -15.81 16 22 N -0.41 -28.52 12.43 -51.29 -0.64 -29.16 16 23 H 0.07 1.07 8.14 -2.39 -0.02 1.05 16 24 H 0.05 0.93 8.14 -2.39 -0.02 0.91 16 25 H 0.06 1.06 8.14 -2.39 -0.02 1.04 16 26 H 0.08 1.58 7.75 -2.39 -0.02 1.56 16 27 H 0.06 1.44 8.14 -2.39 -0.02 1.42 16 28 H 0.07 2.47 8.14 -2.39 -0.02 2.45 16 29 H 0.06 2.16 8.14 -2.39 -0.02 2.14 16 30 H 0.07 3.63 7.58 -2.39 -0.02 3.61 16 31 H 0.42 11.64 8.60 -92.71 -0.80 10.84 16 32 H 0.17 1.79 8.14 -2.39 -0.02 1.77 16 33 H 0.09 2.67 8.14 -2.39 -0.02 2.65 16 34 H 0.11 3.42 7.93 -2.39 -0.02 3.40 16 35 H 0.32 18.08 9.30 -74.06 -0.69 17.39 16 36 H 0.18 1.81 8.06 -2.91 -0.02 1.79 16 37 H 0.22 -2.70 8.06 -2.91 -0.02 -2.72 16 38 H 0.22 -3.63 8.06 -2.91 -0.02 -3.65 16 39 H 0.22 -1.76 8.06 -2.91 -0.02 -1.78 16 Total: -1.00 -135.30 344.81 -3.93 -139.23 By element: Atomic # 1 Polarization: 45.65 SS G_CDS: -1.79 Total: 43.86 kcal Atomic # 6 Polarization: 30.53 SS G_CDS: 4.09 Total: 34.62 kcal Atomic # 7 Polarization: -111.51 SS G_CDS: -2.29 Total: -113.80 kcal Atomic # 8 Polarization: -99.98 SS G_CDS: -3.94 Total: -103.91 kcal Total: -135.30 -3.93 -139.23 kcal The number of atoms in the molecule is 39 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. REAL300019736544.mol2 40 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 247.884 kcal (2) G-P(sol) polarization free energy of solvation -135.296 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 112.588 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.934 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -139.231 kcal (6) G-S(sol) free energy of system = (1) + (5) 108.653 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.83 seconds