Wall clock time and date at job start Mon Jan 13 2020 21:56:48 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 1.22442 * 1 3 3 O 1.22444 * 120.00461 * 2 1 4 4 C 1.46531 * 119.99688 * 179.97438 * 2 1 3 5 5 C 1.37965 * 125.79803 * 0.02562 * 4 2 1 6 6 C 1.39700 * 106.87097 * 180.02562 * 5 4 2 7 7 C 1.38152 * 106.87287 * 0.02562 * 6 5 4 8 8 C 1.46410 * 125.79807 * 179.97438 * 7 6 5 9 9 C 1.35186 * 120.00009 * 180.02562 * 8 7 6 10 10 C 1.46449 * 120.00361 * 180.02562 * 9 8 7 11 11 O 1.21704 * 119.99900 * 359.97438 * 10 9 8 12 12 N 1.34775 * 120.00241 * 179.97438 * 10 9 8 13 13 C 1.39527 * 119.99920 * 184.52496 * 12 10 9 14 14 C 1.37893 * 119.65206 * 145.01240 * 13 12 10 15 15 C 1.40269 * 119.56180 * 180.23321 * 14 13 12 16 16 C 1.40778 * 120.96215 * 179.82091 * 15 14 13 17 17 C 1.35720 * 119.99633 * 179.76341 * 16 15 14 18 18 C 1.40465 * 120.84276 * 359.95356 * 17 16 15 19 Xx 1.57000 * 119.71959 * 180.02562 * 18 17 16 20 19 O 1.41999 * 119.99876 * 179.97438 * 19 18 17 21 20 O 1.41995 * 119.99817 * 359.97438 * 19 18 17 22 21 C 1.38449 * 120.56051 * 0.02562 * 18 17 16 23 22 C 1.40153 * 119.50809 * 359.97438 * 22 18 17 24 23 C 1.40769 * 120.99504 * 180.02562 * 23 22 18 25 24 C 1.35851 * 119.91110 * 179.97438 * 24 23 22 26 25 O 1.34495 * 108.40218 * 0.24112 * 7 6 5 27 26 H 1.07993 * 126.56258 * 0.07235 * 5 4 2 28 27 H 1.08004 * 126.56351 * 179.97438 * 6 5 4 29 28 H 1.08008 * 120.00236 * 359.97438 * 8 7 6 30 29 H 1.08007 * 120.00257 * 359.97438 * 9 8 7 31 30 H 0.96998 * 119.99912 * 4.53070 * 12 10 9 32 31 H 1.08002 * 120.21970 * 359.77304 * 14 13 12 33 32 H 1.08002 * 119.99832 * 359.71574 * 16 15 14 34 33 H 1.07996 * 119.57721 * 179.97438 * 17 16 15 35 34 H 0.96697 * 113.99855 * 180.02562 * 20 19 18 36 35 H 0.96708 * 113.99941 * 179.97438 * 21 19 18 37 36 H 1.08001 * 120.24107 * 179.97438 * 22 18 17 38 37 H 1.07991 * 120.04346 * 359.96501 * 24 23 22 39 38 H 1.07999 * 119.55934 * 180.02562 * 25 24 23 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 1.2244 0.0000 0.0000 3 8 1.8367 1.0604 0.0000 4 6 1.9570 -1.2690 0.0006 5 6 1.3913 -2.5274 0.0006 6 6 2.4445 -3.4453 0.0018 7 6 3.6154 -2.7122 0.0031 8 6 4.9714 -3.2642 0.0051 9 6 6.0389 -2.4347 0.0067 10 6 7.3953 -2.9868 0.0082 11 8 7.5616 -4.1924 0.0084 12 7 8.4596 -2.1598 0.0092 13 6 9.7496 -2.6829 -0.0847 14 6 10.7189 -1.9878 -0.7766 15 6 12.0140 -2.5179 -0.8741 16 6 13.0251 -1.8350 -1.5764 17 6 14.2727 -2.3636 -1.6542 18 6 14.5748 -3.5901 -1.0398 19 8 16.3391 -5.4162 -0.5268 20 8 17.0285 -3.4686 -1.8613 21 6 13.6027 -4.2859 -0.3415 22 6 12.3078 -3.7576 -0.2490 23 6 11.2956 -4.4384 0.4536 24 6 10.0482 -3.9059 0.5297 25 8 3.2980 -1.4052 0.0080 26 1 0.3364 -2.7585 -0.0008 27 1 2.3595 -4.5220 0.0026 28 1 5.1190 -4.3341 0.0062 29 1 5.8915 -1.3647 0.0060 30 1 8.3286 -1.2010 0.0753 31 1 10.4806 -1.0452 -1.2468 32 1 12.8077 -0.8910 -2.0538 33 1 15.0431 -1.8342 -2.1950 34 1 17.2572 -5.6954 -0.6464 35 1 17.8900 -3.9079 -1.8712 36 1 13.8405 -5.2287 0.1285 37 1 11.5105 -5.3827 0.9313 38 1 9.2760 -4.4328 1.0706 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 REAL300009850710.mol2 39 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 21:56:48 Heat of formation + Delta-G solvation = -14.179071 kcal Electronic energy + Delta-G solvation = -27846.140704 eV Core-core repulsion = 23240.529771 eV Total energy + Delta-G solvation = -4605.610932 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.102 amu Computer time = 1.41 seconds Orbital eigenvalues (eV) -43.40588 -42.18365 -40.99961 -39.55403 -38.05685 -35.62034 -35.32900 -34.94523 -33.99679 -33.86705 -33.15651 -32.58939 -31.38328 -30.48901 -29.49679 -26.06491 -24.88687 -24.06904 -23.43878 -22.88172 -22.25267 -21.12353 -20.68357 -19.28909 -18.71121 -18.15767 -17.89524 -17.42863 -17.31286 -16.70908 -16.27804 -16.19992 -16.01612 -15.82304 -15.71331 -15.54990 -15.47002 -15.16758 -15.13283 -14.72723 -14.46951 -14.15948 -13.98920 -13.95531 -13.54991 -13.46477 -13.33435 -13.13734 -12.34825 -11.72465 -11.64436 -11.36035 -11.24341 -11.21017 -11.15048 -10.88311 -10.71806 -10.58297 -10.33061 -10.21896 -9.81188 -9.18590 -8.99458 -6.60319 -2.87329 -1.14288 -0.70998 -0.57541 0.50433 0.74433 1.30710 1.56886 1.75878 1.88413 2.18544 2.64033 2.85697 3.09246 3.17448 3.27232 3.34024 3.40879 3.64345 3.78467 3.89634 3.94041 3.97721 4.04292 4.13927 4.22801 4.33160 4.45755 4.57914 4.64661 4.69048 4.72929 4.82598 4.86526 4.94849 4.99673 5.09011 5.14692 5.17083 5.21641 5.49754 5.64454 6.00308 6.21727 6.39629 6.57775 6.89828 7.49725 7.94833 Molecular weight = 339.10amu Principal moments of inertia in cm(-1) A = 0.030542 B = 0.001696 C = 0.001622 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 916.552777 B =16501.151536 C =17257.716265 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.691 6.691 2 C 0.543 3.457 3 O -0.710 6.710 4 C -0.087 4.087 5 C -0.172 4.172 6 C -0.156 4.156 7 C -0.034 4.034 8 C 0.034 3.966 9 C -0.212 4.212 10 C 0.565 3.435 11 O -0.545 6.545 12 N -0.657 5.657 13 C 0.170 3.830 14 C -0.119 4.119 15 C -0.034 4.034 16 C -0.013 4.013 17 C -0.121 4.121 18 C 0.319 3.681 19 O -0.753 6.753 20 O -0.736 6.736 21 C -0.074 4.074 22 C -0.035 4.035 23 C -0.072 4.072 24 C -0.109 4.109 25 O -0.160 6.160 26 H 0.161 0.839 27 H 0.204 0.796 28 H 0.185 0.815 29 H 0.139 0.861 30 H 0.434 0.566 31 H 0.184 0.816 32 H 0.222 0.778 33 H 0.181 0.819 34 H 0.332 0.668 35 H 0.333 0.667 36 H 0.179 0.821 37 H 0.162 0.838 38 H 0.144 0.856 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.271 -9.257 -0.889 25.060 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 -0.608 6.608 2 C 0.380 3.620 3 O -0.627 6.627 4 C -0.140 4.140 5 C -0.192 4.192 6 C -0.175 4.175 7 C -0.084 4.084 8 C 0.015 3.985 9 C -0.233 4.233 10 C 0.357 3.643 11 O -0.424 6.424 12 N -0.302 5.302 13 C 0.074 3.926 14 C -0.139 4.139 15 C -0.034 4.034 16 C -0.030 4.030 17 C -0.138 4.138 18 C 0.313 3.687 19 O -0.585 6.585 20 O -0.568 6.568 21 C -0.092 4.092 22 C -0.036 4.036 23 C -0.090 4.090 24 C -0.128 4.128 25 O -0.055 6.055 26 H 0.178 0.822 27 H 0.221 0.779 28 H 0.202 0.798 29 H 0.157 0.843 30 H 0.275 0.725 31 H 0.201 0.799 32 H 0.239 0.761 33 H 0.198 0.802 34 H 0.166 0.834 35 H 0.168 0.832 36 H 0.196 0.804 37 H 0.180 0.820 38 H 0.161 0.839 Dipole moment (debyes) X Y Z Total from point charges 21.872 -8.879 -0.778 23.618 hybrid contribution 2.009 -0.713 0.021 2.132 sum 23.881 -9.592 -0.757 25.746 Atomic orbital electron populations 1.90797 1.16845 1.89954 1.63243 1.16098 0.85318 0.84267 0.76281 1.90761 1.74120 1.35419 1.62375 1.25380 0.80033 1.00434 1.08141 1.22417 1.01824 0.90462 1.04491 1.22584 0.89050 1.01916 1.03903 1.21890 0.96554 0.80632 1.09354 1.21704 0.84726 1.01025 0.91013 1.22924 0.91189 1.01647 1.07546 1.18211 0.85220 0.85900 0.74991 1.90816 1.86695 1.15443 1.49455 1.43273 1.03152 1.12185 1.71612 1.18037 0.84730 0.94487 0.95312 1.21204 0.90062 1.03133 0.99541 1.18289 0.95177 0.93116 0.96856 1.21524 0.84851 1.00614 0.96029 1.21371 0.98682 0.91575 1.02176 1.28635 0.42349 0.90559 1.07175 1.93442 1.28017 1.54707 1.82286 1.93447 1.31274 1.49876 1.82204 1.21856 0.86917 1.02943 0.97436 1.17677 0.88364 0.95649 1.01921 1.21077 0.90457 1.00465 0.97047 1.21250 0.97252 0.95612 0.98720 1.84108 1.24091 1.27782 1.69562 0.82154 0.77921 0.79760 0.84289 0.72537 0.79917 0.76124 0.80229 0.83360 0.83187 0.80410 0.82043 0.83871 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -48.21 17.77 17.29 0.31 -47.90 16 2 C 0.54 35.82 8.03 69.98 0.56 36.38 16 3 O -0.71 -50.67 18.01 20.28 0.37 -50.31 16 4 C -0.09 -4.50 7.17 24.37 0.17 -4.32 16 5 C -0.17 -7.12 10.64 22.56 0.24 -6.88 16 6 C -0.16 -4.74 10.88 22.60 0.25 -4.50 16 7 C -0.03 -1.08 7.02 24.38 0.17 -0.91 16 8 C 0.03 0.76 9.64 23.70 0.23 0.99 16 9 C -0.21 -4.14 9.67 23.71 0.23 -3.91 16 10 C 0.56 9.34 7.58 86.38 0.65 9.99 16 11 O -0.54 -11.51 13.63 -4.36 -0.06 -11.57 16 12 N -0.66 -6.38 5.30 -307.36 -1.63 -8.00 16 13 C 0.17 1.52 6.28 38.28 0.24 1.76 16 14 C -0.12 -0.41 9.69 22.68 0.22 -0.19 16 15 C -0.03 -0.16 5.74 -21.25 -0.12 -0.28 16 16 C -0.01 -0.01 9.73 22.31 0.22 0.20 16 17 C -0.12 -1.01 9.65 22.23 0.21 -0.79 16 18 C 0.32 5.30 9.78 22.86 0.22 5.53 16 19 O -0.75 -25.75 17.19 -127.47 -2.19 -27.94 16 20 O -0.74 -24.34 17.20 -127.47 -2.19 -26.53 16 21 C -0.07 -0.90 9.49 22.79 0.22 -0.68 16 22 C -0.04 -0.30 5.74 -21.28 -0.12 -0.42 16 23 C -0.07 -0.61 9.74 22.33 0.22 -0.39 16 24 C -0.11 -1.21 8.58 22.16 0.19 -1.02 16 25 O -0.16 -7.11 10.28 -3.82 -0.04 -7.15 16 26 H 0.16 6.28 8.06 -2.91 -0.02 6.26 16 27 H 0.20 3.95 8.06 -2.91 -0.02 3.92 16 28 H 0.19 3.10 7.53 -2.91 -0.02 3.08 16 29 H 0.14 2.78 7.78 -2.91 -0.02 2.76 16 30 H 0.43 1.81 8.79 -92.71 -0.82 0.99 16 31 H 0.18 -0.62 8.06 -2.91 -0.02 -0.65 16 32 H 0.22 -1.75 8.06 -2.91 -0.02 -1.77 16 33 H 0.18 1.51 7.73 -2.91 -0.02 1.48 16 34 H 0.33 9.93 8.90 -74.06 -0.66 9.27 16 35 H 0.33 9.64 8.90 -74.05 -0.66 8.98 16 36 H 0.18 2.27 7.73 -2.91 -0.02 2.24 16 37 H 0.16 0.78 8.06 -2.92 -0.02 0.76 16 38 H 0.14 2.03 6.18 -2.91 -0.02 2.01 16 Total: -1.00 -105.70 358.28 -3.80 -109.50 By element: Atomic # 1 Polarization: 41.71 SS G_CDS: -2.36 Total: 39.35 kcal Atomic # 6 Polarization: 26.56 SS G_CDS: 4.00 Total: 30.56 kcal Atomic # 7 Polarization: -6.38 SS G_CDS: -1.63 Total: -8.00 kcal Atomic # 8 Polarization: -167.59 SS G_CDS: -3.81 Total: -171.40 kcal Total: -105.70 -3.80 -109.50 kcal The number of atoms in the molecule is 38 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. REAL300009850710.mol2 39 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 95.317 kcal (2) G-P(sol) polarization free energy of solvation -105.698 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -10.382 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.797 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -109.496 kcal (6) G-S(sol) free energy of system = (1) + (5) -14.179 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.41 seconds