Wall clock time and date at job start Mon Jan 13 2020 20:46:01 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 O 2 2 C 1.21278 * 1 3 3 C 1.50697 * 120.00227 * 2 1 4 4 C 1.53000 * 109.47152 * 359.97438 * 3 2 1 5 5 O 1.42658 * 109.50164 * 293.54630 * 4 3 2 6 Xx 1.42106 * 108.79575 * 240.01794 * 5 4 3 7 6 O 1.41999 * 126.47761 * 179.97438 * 6 5 4 8 7 C 1.57022 * 107.04126 * 0.25989 * 6 5 4 9 8 C 1.39052 * 132.97528 * 179.74457 * 8 6 5 10 9 C 1.38114 * 119.71038 * 180.02562 * 9 8 6 11 10 C 1.38350 * 120.05641 * 359.97438 * 10 9 8 12 11 C 1.38423 * 120.37901 * 359.56535 * 11 10 9 13 12 C 1.37934 * 120.07232 * 0.67739 * 12 11 10 14 13 N 1.34779 * 119.99925 * 179.97438 * 2 1 3 15 14 C 1.47075 * 120.88208 * 179.72262 * 14 2 1 16 15 C 1.53696 * 108.27358 * 128.76124 * 15 14 2 17 16 N 1.46896 * 109.25915 * 54.08295 * 16 15 14 18 17 C 1.46897 * 111.00377 * 172.60706 * 17 16 15 19 18 C 1.50705 * 109.47352 * 294.30527 * 18 17 16 20 19 N 1.32099 * 126.53090 * 269.68732 * 19 18 17 21 20 N 1.28946 * 107.64008 * 179.86677 * 20 19 18 22 21 N 1.28783 * 108.88816 * 0.39764 * 21 20 19 23 22 N 1.28932 * 108.89945 * 359.75082 * 22 21 20 24 23 C 1.46899 * 111.27054 * 296.75677 * 17 16 15 25 24 C 1.47078 * 120.87755 * 0.02562 * 14 2 1 26 25 H 1.09000 * 109.47260 * 239.99269 * 3 2 1 27 26 H 1.09001 * 109.47153 * 119.99683 * 3 2 1 28 27 H 1.08998 * 109.49910 * 53.61928 * 4 3 2 29 28 H 0.96700 * 114.00257 * 0.02562 * 7 6 5 30 29 H 1.08004 * 120.14613 * 0.02562 * 9 8 6 31 30 H 1.08005 * 119.96913 * 179.97438 * 10 9 8 32 31 H 1.07996 * 119.81145 * 180.02562 * 11 10 9 33 32 H 1.08003 * 119.96092 * 179.90406 * 12 11 10 34 33 H 1.08993 * 109.63271 * 248.52820 * 15 14 2 35 34 H 1.09004 * 109.62705 * 9.11390 * 15 14 2 36 35 H 1.09003 * 109.64708 * 294.07871 * 16 15 14 37 36 H 1.09000 * 109.42404 * 173.95210 * 16 15 14 38 37 H 1.09005 * 109.47287 * 54.30018 * 18 17 16 39 38 H 1.08994 * 109.47633 * 174.30118 * 18 17 16 40 39 H 1.08996 * 109.49434 * 303.14619 * 24 17 16 41 40 H 1.08996 * 109.51523 * 183.07777 * 24 17 16 42 41 H 1.09006 * 109.63143 * 350.89399 * 25 14 2 43 42 H 1.09000 * 109.62673 * 111.47135 * 25 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 1.3050 0.0000 4 6 0.9721 2.4680 -0.0006 5 8 0.2548 2.4807 -1.2337 6 8 -0.0367 4.1262 -3.1422 7 6 1.4586 4.5480 -0.9698 8 6 2.0317 5.8092 -1.0904 9 6 2.8618 6.2821 -0.0929 10 6 3.1204 5.5030 1.0207 11 6 2.5439 4.2510 1.1483 12 6 1.7173 3.7663 0.1562 13 7 1.8867 -1.1672 0.0005 14 6 3.3572 -1.1899 -0.0056 15 6 3.8298 -2.1077 1.1331 16 7 3.1883 -3.4219 0.9941 17 6 3.7433 -4.3831 1.9564 18 6 5.1902 -4.6455 1.6267 19 7 5.6560 -5.5872 0.8259 20 7 6.9409 -5.4813 0.8042 21 7 7.2922 -4.5091 1.5722 22 7 6.2349 -3.9812 2.0879 23 6 1.7295 -3.3202 1.1334 24 6 1.1708 -2.4521 0.0005 25 1 2.5931 1.3627 -0.8899 26 1 2.5929 1.3628 0.8900 27 1 0.2722 2.3487 0.8263 28 1 -0.6115 3.4694 -3.5586 29 1 1.8286 6.4164 -1.9602 30 1 3.3095 7.2609 -0.1825 31 1 3.7697 5.8768 1.7985 32 1 2.7516 3.6478 2.0198 33 1 3.7136 -1.5740 -0.9613 34 1 3.7396 -0.1815 0.1526 35 1 3.5577 -1.6699 2.0936 36 1 4.9123 -2.2238 1.0796 37 1 3.6688 -3.9730 2.9636 38 1 3.1832 -5.3165 1.9018 39 1 1.4866 -2.8655 2.0938 40 1 1.2884 -4.3155 1.0802 41 1 0.1070 -2.2786 0.1626 42 1 1.3213 -2.9550 -0.9547 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 REAL300019953538.mol2 43 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 20:46:01 Heat of formation + Delta-G solvation = 149.632217 kcal Electronic energy + Delta-G solvation = -29705.570942 eV Core-core repulsion = 25342.970748 eV Total energy + Delta-G solvation = -4362.600194 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 330.158 amu Computer time = 12.06 seconds Orbital eigenvalues (eV) -43.31471 -41.49365 -40.83126 -39.18437 -36.81487 -35.93336 -32.96730 -32.83112 -32.74030 -32.60441 -31.99751 -31.79194 -30.91656 -28.97864 -26.16390 -25.38058 -24.65393 -23.59030 -22.88273 -22.53979 -21.72367 -21.43561 -19.91489 -18.64921 -17.53839 -17.28458 -17.17745 -16.71624 -16.50969 -16.46889 -16.06230 -15.94731 -15.58910 -15.47214 -15.36250 -15.20366 -15.05668 -14.66653 -14.30594 -14.27859 -14.02180 -13.78289 -13.64294 -13.47319 -13.10812 -12.88391 -12.51012 -12.46047 -12.33042 -12.27470 -12.02519 -11.19853 -11.17182 -11.03866 -10.93237 -10.66872 -10.64141 -10.60855 -10.32203 -9.96930 -9.90618 -9.81806 -9.26803 -6.84941 -2.85428 -0.56770 -0.30661 1.54088 1.83010 2.07710 2.11852 2.20101 2.80711 2.84534 3.05895 3.38321 3.45207 3.66676 3.73989 3.74157 3.83148 3.86469 3.94493 4.04814 4.09852 4.17246 4.20095 4.25590 4.28052 4.36788 4.49345 4.53443 4.57220 4.68154 4.69230 4.73358 4.78014 4.85227 4.91954 4.97765 5.01988 5.30018 5.32120 5.39401 5.41605 5.69137 5.85398 5.97564 6.13789 6.32799 6.35193 6.46645 7.07601 9.08230 Molecular weight = 330.16amu Principal moments of inertia in cm(-1) A = 0.015773 B = 0.002796 C = 0.002527 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1774.806675 B =10011.421012 C =11078.613774 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.578 6.578 2 C 0.515 3.485 3 C -0.153 4.153 4 C 0.118 3.882 5 O -0.460 6.460 6 O -0.775 6.775 7 C 0.262 3.738 8 C -0.119 4.119 9 C -0.045 4.045 10 C -0.070 4.070 11 C -0.064 4.064 12 C -0.079 4.079 13 N -0.613 5.613 14 C 0.121 3.879 15 C 0.050 3.950 16 N -0.548 5.548 17 C 0.180 3.820 18 C 0.074 3.926 19 N -0.400 5.400 20 N -0.224 5.224 21 N -0.219 5.219 22 N -0.396 5.396 23 C 0.054 3.946 24 C 0.118 3.882 25 H 0.103 0.897 26 H 0.146 0.854 27 H 0.107 0.893 28 H 0.326 0.674 29 H 0.179 0.821 30 H 0.217 0.783 31 H 0.211 0.789 32 H 0.205 0.795 33 H 0.063 0.937 34 H 0.122 0.878 35 H 0.050 0.950 36 H 0.065 0.935 37 H 0.055 0.945 38 H 0.094 0.906 39 H 0.046 0.954 40 H 0.102 0.898 41 H 0.092 0.908 42 H 0.067 0.933 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.622 29.106 6.669 30.586 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 -0.458 6.458 2 C 0.305 3.695 3 C -0.192 4.192 4 C 0.054 3.946 5 O -0.407 6.407 6 O -0.604 6.604 7 C 0.254 3.746 8 C -0.136 4.136 9 C -0.062 4.062 10 C -0.086 4.086 11 C -0.081 4.081 12 C -0.080 4.080 13 N -0.346 5.346 14 C -0.002 4.002 15 C -0.079 4.079 16 N -0.274 5.274 17 C 0.050 3.950 18 C -0.210 4.210 19 N -0.265 5.265 20 N -0.216 5.216 21 N -0.211 5.211 22 N -0.261 5.261 23 C -0.075 4.075 24 C -0.005 4.005 25 H 0.121 0.879 26 H 0.163 0.837 27 H 0.123 0.877 28 H 0.158 0.842 29 H 0.197 0.803 30 H 0.234 0.766 31 H 0.228 0.772 32 H 0.221 0.779 33 H 0.081 0.919 34 H 0.140 0.860 35 H 0.068 0.932 36 H 0.083 0.917 37 H 0.073 0.927 38 H 0.112 0.888 39 H 0.064 0.936 40 H 0.120 0.880 41 H 0.110 0.890 42 H 0.086 0.914 Dipole moment (debyes) X Y Z Total from point charges -5.766 29.219 6.079 30.396 hybrid contribution -2.053 -1.229 -0.651 2.480 sum -7.820 27.990 5.428 29.564 Atomic orbital electron populations 1.90689 1.15810 1.87728 1.51531 1.21019 0.87638 0.86073 0.74758 1.22379 0.99346 0.90568 1.06943 1.20379 0.92850 0.88832 0.92507 1.95139 1.58702 1.58288 1.28537 1.93384 1.70938 1.42660 1.53415 1.30158 0.83685 0.92338 0.68463 1.22316 0.96202 0.91184 1.03888 1.22061 0.92999 1.02555 0.88574 1.22332 0.96491 0.91246 0.98576 1.21727 0.92153 0.97691 0.96493 1.22383 0.99701 0.95128 0.90745 1.48294 1.07547 1.05857 1.72889 1.21996 0.78148 1.01426 0.98586 1.22449 0.99284 0.88529 0.97592 1.61707 1.04789 1.08811 1.52065 1.19815 0.85450 0.96606 0.93129 1.25832 0.98318 0.96031 1.00778 1.74578 1.04006 1.25334 1.22543 1.77928 1.05859 1.17352 1.20474 1.77868 1.23241 1.08449 1.11537 1.74529 0.96407 1.28519 1.26666 1.22447 0.86455 1.01241 0.97312 1.21661 0.97068 0.82719 0.99013 0.87871 0.83673 0.87705 0.84151 0.80343 0.76643 0.77230 0.77851 0.91890 0.85986 0.93194 0.91654 0.92657 0.88792 0.93601 0.87993 0.89008 0.91421 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 150. 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 -22.14 14.91 9.25 0.14 -22.00 16 2 C 0.52 15.22 7.60 87.66 0.67 15.88 16 3 C -0.15 -3.09 3.75 29.85 0.11 -2.98 16 4 C 0.12 2.78 3.11 29.79 0.09 2.87 16 5 O -0.46 -17.73 14.02 -122.39 -1.72 -19.44 16 6 O -0.77 -34.22 18.54 -128.58 -2.38 -36.61 16 7 C 0.26 4.64 10.28 22.77 0.23 4.87 16 8 C -0.12 -0.74 10.09 22.44 0.23 -0.51 16 9 C -0.05 0.21 10.04 22.27 0.22 0.44 16 10 C -0.07 0.46 10.04 22.34 0.22 0.68 16 11 C -0.06 0.03 10.04 22.24 0.22 0.25 16 12 C -0.08 -0.96 5.56 -19.69 -0.11 -1.07 16 13 N -0.61 -17.17 3.00 -817.01 -2.45 -19.62 16 14 C 0.12 3.15 6.53 86.50 0.57 3.72 16 15 C 0.05 1.60 5.49 86.54 0.47 2.08 16 16 N -0.55 -19.01 4.62 -898.84 -4.15 -23.16 16 17 C 0.18 7.08 5.59 85.56 0.48 7.56 16 18 C 0.07 3.88 6.97 138.59 0.97 4.85 16 19 N -0.40 -23.84 12.43 -51.29 -0.64 -24.48 16 20 N -0.22 -14.12 13.47 37.02 0.50 -13.62 16 21 N -0.22 -13.50 13.47 37.02 0.50 -13.01 16 22 N -0.40 -22.40 11.53 -51.29 -0.59 -23.00 16 23 C 0.05 1.47 5.62 86.39 0.49 1.95 16 24 C 0.12 3.37 6.60 86.36 0.57 3.94 16 25 H 0.10 2.09 7.99 -2.39 -0.02 2.07 16 26 H 0.15 1.46 7.67 -2.39 -0.02 1.44 16 27 H 0.11 2.52 7.91 -2.39 -0.02 2.50 16 28 H 0.33 13.90 9.30 -74.06 -0.69 13.21 16 29 H 0.18 0.99 8.06 -2.91 -0.02 0.96 16 30 H 0.22 -2.83 8.06 -2.91 -0.02 -2.85 16 31 H 0.21 -3.10 8.06 -2.91 -0.02 -3.12 16 32 H 0.20 -1.35 8.06 -2.91 -0.02 -1.38 16 33 H 0.06 1.85 8.14 -2.39 -0.02 1.83 16 34 H 0.12 2.20 6.02 -2.39 -0.01 2.18 16 35 H 0.05 1.43 8.14 -2.39 -0.02 1.41 16 36 H 0.07 2.60 6.38 -2.39 -0.02 2.58 16 37 H 0.06 1.99 8.12 -2.38 -0.02 1.98 16 38 H 0.09 3.43 7.97 -2.39 -0.02 3.41 16 39 H 0.05 1.18 8.14 -2.39 -0.02 1.16 16 40 H 0.10 2.50 7.99 -2.39 -0.02 2.48 16 41 H 0.09 2.68 7.06 -2.38 -0.02 2.66 16 42 H 0.07 2.01 8.14 -2.39 -0.02 1.99 16 Total: -1.00 -109.49 354.50 -6.39 -115.88 By element: Atomic # 1 Polarization: 35.54 SS G_CDS: -1.02 Total: 34.52 kcal Atomic # 6 Polarization: 39.10 SS G_CDS: 5.43 Total: 44.54 kcal Atomic # 7 Polarization: -110.05 SS G_CDS: -6.84 Total: -116.88 kcal Atomic # 8 Polarization: -74.09 SS G_CDS: -3.96 Total: -78.05 kcal Total: -109.49 -6.39 -115.88 kcal The number of atoms in the molecule is 42 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. REAL300019953538.mol2 43 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 265.511 kcal (2) G-P(sol) polarization free energy of solvation -109.493 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 156.018 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.386 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.879 kcal (6) G-S(sol) free energy of system = (1) + (5) 149.632 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.06 seconds