Wall clock time and date at job start Mon Jan 13 2020 21:41:57 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 1.21927 * 1 3 3 O 1.21922 * 119.99964 * 2 1 4 4 C 1.50706 * 119.99752 * 179.97438 * 2 1 3 5 5 N 1.46496 * 109.46808 * 0.02562 * 4 2 1 6 6 C 1.45758 * 117.94351 * 269.72990 * 5 4 2 7 7 C 1.52740 * 110.58776 * 198.89703 * 6 5 4 8 8 C 1.53343 * 108.82292 * 309.61592 * 7 6 5 9 9 C 1.53064 * 108.42727 * 67.36652 * 8 7 6 10 10 C 1.50697 * 109.33652 * 191.01798 * 9 8 7 11 11 O 1.21281 * 120.00055 * 85.61099 * 10 9 8 12 12 N 1.34778 * 120.00151 * 265.61957 * 10 9 8 13 13 C 1.46930 * 120.62910 * 5.08505 * 12 10 9 14 14 C 1.53620 * 108.53999 * 126.37291 * 13 12 10 15 15 C 1.53046 * 109.24573 * 54.85928 * 14 13 12 16 Xx 1.56990 * 109.46485 * 178.48768 * 15 14 13 17 16 O 1.41998 * 120.00299 * 270.07195 * 16 15 14 18 17 O 1.42010 * 120.00116 * 90.06477 * 16 15 14 19 18 C 1.53043 * 109.53349 * 298.51335 * 15 14 13 20 19 C 1.46931 * 120.63187 * 185.37375 * 12 10 9 21 20 C 1.33351 * 117.94828 * 90.00389 * 5 4 2 22 21 O 1.21277 * 118.24659 * 357.74160 * 21 5 4 23 22 H 1.08998 * 109.47043 * 240.00335 * 4 2 1 24 23 H 1.08999 * 109.46606 * 120.00282 * 4 2 1 25 24 H 1.08993 * 109.30238 * 319.39340 * 6 5 4 26 25 H 1.08997 * 109.29715 * 78.77138 * 6 5 4 27 26 H 1.09007 * 109.66410 * 189.73226 * 7 6 5 28 27 H 1.08999 * 109.53614 * 69.41525 * 7 6 5 29 28 H 1.09001 * 109.67137 * 307.63547 * 8 7 6 30 29 H 1.08995 * 109.68173 * 187.10701 * 8 7 6 31 30 H 1.09007 * 109.40129 * 71.23453 * 9 8 7 32 31 H 1.08997 * 109.58526 * 246.20593 * 13 12 10 33 32 H 1.09001 * 109.58519 * 6.63166 * 13 12 10 34 33 H 1.08998 * 109.63862 * 294.86236 * 14 13 12 35 34 H 1.09004 * 109.43503 * 174.72419 * 14 13 12 36 35 H 1.08999 * 109.45891 * 58.52307 * 15 14 13 37 36 H 0.96704 * 114.00444 * 180.02562 * 17 16 15 38 37 H 0.96694 * 114.00189 * 180.02562 * 18 16 15 39 38 H 1.09003 * 109.49519 * 301.40878 * 19 15 14 40 39 H 1.09003 * 109.49757 * 181.31538 * 19 15 14 41 40 H 1.08996 * 109.58664 * 353.36590 * 20 12 10 42 41 H 1.08993 * 109.58717 * 113.79289 * 20 12 10 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3052 0.0006 5 7 1.0207 -2.4186 0.0005 6 6 0.5809 -2.9413 1.2880 7 6 -0.0079 -4.3414 1.1265 8 6 -1.0468 -4.3142 -0.0011 9 6 -0.3189 -4.0609 -1.3236 10 6 -1.3299 -3.7613 -2.4002 11 8 -1.7367 -2.6289 -2.5519 12 7 -1.7822 -4.7519 -3.1944 13 6 -1.3849 -6.1456 -2.9527 14 6 -2.6546 -7.0035 -2.8433 15 6 -3.5088 -6.8023 -4.0971 16 8 -4.7624 -9.0283 -4.5259 17 8 -5.9745 -7.2020 -3.4103 18 6 -3.9275 -5.3339 -4.2009 19 6 -2.6768 -4.4577 -4.3222 20 6 0.6150 -2.8939 -1.1776 21 8 1.0215 -2.3545 -2.1849 22 1 2.5993 -1.3626 0.8906 23 1 2.5994 -1.3632 -0.8894 24 1 1.4306 -2.9824 1.9694 25 1 -0.1794 -2.2805 1.7044 26 1 -0.4860 -4.6479 2.0570 27 1 0.7864 -5.0441 0.8749 28 1 -1.7653 -3.5150 0.1812 29 1 -1.5657 -5.2716 -0.0453 30 1 0.2510 -4.9484 -1.5989 31 1 -0.7716 -6.4997 -3.7812 32 1 -0.8187 -6.2083 -2.0234 33 1 -3.2240 -6.7046 -1.9633 34 1 -2.3763 -8.0539 -2.7576 35 1 -2.9303 -7.0780 -4.9788 36 1 -5.5967 -9.5069 -4.4260 37 1 -6.7089 -7.8309 -3.4014 38 1 -4.4849 -5.0506 -3.3080 39 1 -4.5552 -5.1959 -5.0813 40 1 -2.9633 -3.4064 -4.2968 41 1 -2.1666 -4.6770 -5.2601 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850669.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 21:41:57 Heat of formation + Delta-G solvation = -163.607537 kcal Electronic energy + Delta-G solvation = -28116.661965 eV Core-core repulsion = 23842.804065 eV Total energy + Delta-G solvation = -4273.857900 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 300.160 amu Computer time = 1.90 seconds Orbital eigenvalues (eV) -42.36567 -40.97932 -39.44196 -38.69112 -37.52235 -35.39229 -34.86126 -34.01991 -32.76600 -32.72193 -32.17350 -30.97725 -28.73303 -26.91696 -25.54783 -24.62021 -23.47200 -22.40244 -20.97397 -20.36346 -19.41547 -18.73836 -18.02551 -17.66238 -17.19362 -16.77685 -16.43534 -15.94364 -15.73713 -15.68188 -15.57374 -15.46099 -15.31761 -15.14475 -14.83432 -14.72720 -14.47772 -14.45537 -14.37435 -14.09244 -13.71801 -13.11247 -12.90702 -12.69110 -12.52746 -12.38226 -12.30694 -12.22925 -11.92863 -11.04995 -10.91416 -10.82942 -10.81790 -10.49734 -10.39365 -10.33475 -10.28355 -9.81808 -9.17891 -6.30156 -2.03527 1.16989 1.34462 1.76867 2.15728 2.71512 2.76993 2.92035 3.05834 3.25877 3.27979 3.38229 3.56681 3.65513 3.75239 3.93458 3.98258 4.05453 4.18232 4.23992 4.30915 4.31854 4.36355 4.53257 4.55380 4.58389 4.62584 4.63209 4.78180 4.80474 4.85239 4.92958 5.06060 5.11944 5.30097 5.37586 5.84829 6.53364 6.64371 6.81592 6.85237 7.19632 7.91870 8.23301 Molecular weight = 300.16amu Principal moments of inertia in cm(-1) A = 0.026366 B = 0.004016 C = 0.003812 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1061.729944 B = 6970.836947 C = 7343.536155 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.721 6.721 2 C 0.456 3.544 3 O -0.749 6.749 4 C 0.063 3.937 5 N -0.573 5.573 6 C 0.095 3.905 7 C -0.114 4.114 8 C -0.113 4.113 9 C -0.112 4.112 10 C 0.535 3.465 11 O -0.562 6.562 12 N -0.621 5.621 13 C 0.122 3.878 14 C -0.184 4.184 15 C 0.393 3.607 16 O -0.774 6.774 17 O -0.778 6.778 18 C -0.177 4.177 19 C 0.134 3.866 20 C 0.514 3.486 21 O -0.603 6.603 22 H 0.113 0.887 23 H 0.078 0.922 24 H 0.100 0.900 25 H 0.033 0.967 26 H 0.125 0.875 27 H 0.113 0.887 28 H 0.040 0.960 29 H 0.139 0.861 30 H 0.182 0.818 31 H 0.143 0.857 32 H 0.152 0.848 33 H 0.103 0.897 34 H 0.152 0.848 35 H 0.198 0.802 36 H 0.324 0.676 37 H 0.321 0.679 38 H 0.087 0.913 39 H 0.129 0.871 40 H 0.099 0.901 41 H 0.136 0.864 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -0.777 -26.388 -3.094 26.580 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 -0.637 6.637 2 C 0.295 3.705 3 O -0.669 6.669 4 C -0.063 4.063 5 N -0.303 5.303 6 C -0.027 4.027 7 C -0.151 4.151 8 C -0.151 4.151 9 C -0.135 4.135 10 C 0.324 3.676 11 O -0.437 6.437 12 N -0.355 5.355 13 C 0.001 3.999 14 C -0.221 4.221 15 C 0.371 3.629 16 O -0.606 6.606 17 O -0.609 6.609 18 C -0.214 4.214 19 C 0.012 3.988 20 C 0.302 3.698 21 O -0.485 6.485 22 H 0.131 0.869 23 H 0.096 0.904 24 H 0.118 0.882 25 H 0.051 0.949 26 H 0.143 0.857 27 H 0.132 0.868 28 H 0.059 0.941 29 H 0.157 0.843 30 H 0.199 0.801 31 H 0.161 0.839 32 H 0.170 0.830 33 H 0.122 0.878 34 H 0.170 0.830 35 H 0.215 0.785 36 H 0.157 0.843 37 H 0.154 0.846 38 H 0.106 0.894 39 H 0.147 0.853 40 H 0.117 0.883 41 H 0.154 0.846 Dipole moment (debyes) X Y Z Total from point charges 0.297 -24.208 -3.720 24.494 hybrid contribution -1.904 0.110 0.134 1.912 sum -1.607 -24.098 -3.586 24.417 Atomic orbital electron populations 1.90588 1.19764 1.91423 1.61971 1.19705 0.86738 0.88858 0.75162 1.90581 1.74542 1.37319 1.64428 1.22163 0.92887 0.87696 1.03564 1.46923 1.44156 1.32011 1.07242 1.21792 1.00539 0.96964 0.83409 1.21901 0.99144 0.93512 1.00583 1.21798 0.98218 1.04734 0.90370 1.21581 0.95544 0.98775 0.97611 1.20419 0.81393 0.84277 0.81540 1.90865 1.58583 1.24144 1.70143 1.48475 1.48665 1.08367 1.29970 1.22734 0.92112 0.75483 1.09574 1.23525 0.94646 1.06585 0.97372 1.32563 0.50215 0.75820 1.04255 1.93408 1.31524 1.47376 1.88251 1.93455 1.38520 1.40054 1.88906 1.23198 1.00539 0.89345 1.08348 1.21973 0.86213 0.99913 0.90740 1.20169 0.81491 0.85472 0.82662 1.90664 1.58749 1.61417 1.37644 0.86905 0.90354 0.88161 0.94855 0.85718 0.86837 0.94084 0.84340 0.80104 0.83880 0.83004 0.87808 0.82980 0.78498 0.84283 0.84638 0.89423 0.85321 0.88269 0.84585 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -55.30 17.32 19.03 0.33 -54.98 16 2 C 0.46 32.12 8.11 71.24 0.58 32.70 16 3 O -0.75 -58.00 18.00 19.05 0.34 -57.66 16 4 C 0.06 3.23 5.76 85.64 0.49 3.73 16 5 N -0.57 -23.91 2.30 -831.34 -1.92 -25.83 16 6 C 0.09 2.77 6.38 86.43 0.55 3.32 16 7 C -0.11 -1.64 6.01 30.62 0.18 -1.46 16 8 C -0.11 -1.96 5.26 30.73 0.16 -1.80 16 9 C -0.11 -2.57 1.97 -12.43 -0.02 -2.60 16 10 C 0.54 14.47 6.30 87.66 0.55 15.02 16 11 O -0.56 -24.37 15.58 8.33 0.13 -24.24 16 12 N -0.62 -7.81 2.97 -818.08 -2.43 -10.24 16 13 C 0.12 -0.05 6.18 86.51 0.53 0.49 16 14 C -0.18 -0.42 6.10 30.82 0.19 -0.23 16 15 C 0.39 3.28 5.51 30.62 0.17 3.45 16 16 O -0.77 -24.18 17.78 -127.47 -2.27 -26.45 16 17 O -0.78 -26.16 16.95 -127.47 -2.16 -28.32 16 18 C -0.18 -1.88 5.25 30.67 0.16 -1.72 16 19 C 0.13 1.45 6.44 86.36 0.56 2.00 16 20 C 0.51 20.93 6.63 87.72 0.58 21.51 16 21 O -0.60 -31.33 15.35 8.34 0.13 -31.20 16 22 H 0.11 4.82 7.86 -2.39 -0.02 4.80 16 23 H 0.08 4.11 7.20 -2.39 -0.02 4.10 16 24 H 0.10 2.34 7.92 -2.39 -0.02 2.32 16 25 H 0.03 1.22 8.14 -2.39 -0.02 1.20 16 26 H 0.12 1.03 8.14 -2.38 -0.02 1.01 16 27 H 0.11 0.84 8.12 -2.39 -0.02 0.82 16 28 H 0.04 1.11 8.09 -2.39 -0.02 1.09 16 29 H 0.14 0.76 7.88 -2.39 -0.02 0.75 16 30 H 0.18 1.72 6.18 -2.38 -0.01 1.70 16 31 H 0.14 -1.10 8.14 -2.39 -0.02 -1.12 16 32 H 0.15 -0.73 5.30 -2.39 -0.01 -0.74 16 33 H 0.10 0.63 8.14 -2.39 -0.02 0.61 16 34 H 0.15 -0.21 8.14 -2.39 -0.02 -0.23 16 35 H 0.20 -0.23 8.14 -2.39 -0.02 -0.25 16 36 H 0.32 9.54 8.90 -74.05 -0.66 8.88 16 37 H 0.32 10.11 8.90 -74.06 -0.66 9.45 16 38 H 0.09 1.55 7.98 -2.39 -0.02 1.53 16 39 H 0.13 1.24 8.14 -2.39 -0.02 1.22 16 40 H 0.10 1.89 7.00 -2.39 -0.02 1.87 16 41 H 0.14 0.36 8.14 -2.39 -0.02 0.34 16 Total: -1.00 -140.34 338.61 -4.80 -145.14 By element: Atomic # 1 Polarization: 41.00 SS G_CDS: -1.65 Total: 39.35 kcal Atomic # 6 Polarization: 69.72 SS G_CDS: 4.69 Total: 74.41 kcal Atomic # 7 Polarization: -31.72 SS G_CDS: -4.34 Total: -36.06 kcal Atomic # 8 Polarization: -219.34 SS G_CDS: -3.50 Total: -222.83 kcal Total: -140.34 -4.80 -145.14 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. REAL300009850669.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 -18.468 kcal (2) G-P(sol) polarization free energy of solvation -140.337 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -158.805 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.803 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -145.140 kcal (6) G-S(sol) free energy of system = (1) + (5) -163.608 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.90 seconds