Wall clock time and date at job start Mon Jan 13 2020 21:52:16 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21918 * 119.99983 * 2 1 4 4 C 1.50701 * 119.99981 * 180.02562 * 2 1 3 5 5 O 1.42902 * 109.47392 * 359.97438 * 4 2 1 6 6 C 1.35910 * 117.00104 * 180.02562 * 5 4 2 7 7 C 1.38813 * 119.98303 * 359.72905 * 6 5 4 8 8 C 1.38288 * 120.23890 * 179.76793 * 7 6 5 9 9 C 1.37962 * 120.20893 * 0.50472 * 8 7 6 10 10 C 1.39617 * 119.96207 * 359.74556 * 9 8 7 11 11 C 1.47829 * 120.11686 * 180.02562 * 10 9 8 12 12 O 1.21552 * 119.99677 * 179.97438 * 11 10 9 13 13 N 1.34775 * 119.99869 * 359.97438 * 11 10 9 14 14 C 1.39584 * 119.99901 * 174.71150 * 13 11 10 15 15 C 1.37871 * 119.65456 * 146.35360 * 14 13 11 16 16 C 1.40278 * 119.56676 * 179.97438 * 15 14 13 17 17 C 1.40775 * 120.96578 * 180.02562 * 16 15 14 18 18 C 1.35719 * 119.99263 * 180.02562 * 17 16 15 19 19 C 1.40477 * 120.84274 * 359.95081 * 18 17 16 20 Xx 1.57001 * 119.71781 * 180.02562 * 19 18 17 21 20 O 1.41996 * 120.00061 * 179.97438 * 20 19 18 22 21 O 1.41998 * 120.00026 * 359.96928 * 20 19 18 23 22 C 1.38433 * 120.56219 * 0.02562 * 19 18 17 24 23 C 1.40177 * 119.50431 * 0.02562 * 23 19 18 25 24 C 1.40761 * 120.98837 * 180.02562 * 24 23 19 26 25 C 1.35857 * 119.90609 * 179.73975 * 25 24 23 27 26 C 1.38490 * 119.98276 * 179.97438 * 6 5 4 28 27 H 1.08998 * 109.47291 * 119.99634 * 4 2 1 29 28 H 1.09005 * 109.46814 * 239.99817 * 4 2 1 30 29 H 1.07997 * 119.87855 * 0.02562 * 7 6 5 31 30 H 1.08003 * 119.89698 * 180.23191 * 8 7 6 32 31 H 1.07998 * 120.01760 * 179.72707 * 9 8 7 33 32 H 0.97000 * 119.99876 * 354.70327 * 13 11 10 34 33 H 1.08004 * 120.21135 * 0.02562 * 15 14 13 35 34 H 1.07998 * 120.00387 * 359.92357 * 17 16 15 36 35 H 1.07997 * 119.57842 * 179.97438 * 18 17 16 37 36 H 0.96696 * 114.00602 * 179.97438 * 21 20 19 38 37 H 0.96701 * 114.00354 * 179.97438 * 22 20 19 39 38 H 1.08003 * 120.25266 * 180.02562 * 23 19 18 40 39 H 1.08007 * 120.04345 * 359.95735 * 25 24 23 41 40 H 1.07998 * 119.55822 * 180.24439 * 26 25 24 42 41 H 1.08006 * 120.10221 * 359.95663 * 27 6 5 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 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 -0.0006 5 8 1.0442 -2.3913 -0.0005 6 6 1.5637 -3.6472 -0.0004 7 6 2.9399 -3.8287 -0.0061 8 6 3.4742 -5.1041 -0.0013 9 6 2.6428 -6.2051 -0.0012 10 6 1.2573 -6.0325 -0.0006 11 6 0.3632 -7.2098 0.0000 12 8 -0.8427 -7.0570 0.0010 13 7 0.8851 -8.4523 -0.0004 14 6 0.0457 -9.5619 0.1117 15 6 0.3709 -10.7320 -0.5411 16 6 -0.4737 -11.8461 -0.4268 17 6 -0.1699 -13.0554 -1.0803 18 6 -1.0013 -14.1210 -0.9565 19 6 -2.1690 -14.0370 -0.1801 20 8 -4.2933 -15.2081 0.7291 21 8 -2.7829 -16.4940 -0.7249 22 6 -2.4955 -12.8622 0.4753 23 6 -1.6508 -11.7495 0.3597 24 6 -1.9523 -10.5397 1.0132 25 6 -1.1154 -9.4766 0.8903 26 6 0.7198 -4.7453 0.0002 27 1 2.5994 -1.3625 -0.8906 28 1 2.5994 -1.3632 0.8894 29 1 3.5957 -2.9706 -0.0102 30 1 4.5458 -5.2389 -0.0020 31 1 3.0634 -7.1998 -0.0018 32 1 1.8441 -8.5755 -0.0787 33 1 1.2705 -10.7905 -1.1360 34 1 0.7239 -13.1348 -1.6814 35 1 -0.7620 -15.0454 -1.4611 36 1 -4.8089 -16.0259 0.7459 37 1 -3.4223 -17.2065 -0.5880 38 1 -3.3943 -12.8033 1.0713 39 1 -2.8459 -10.4579 1.6142 40 1 -1.3501 -8.5524 1.3973 41 1 -0.3512 -4.6054 0.0014 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850698.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 21:52:16 Heat of formation + Delta-G solvation = -6.246304 kcal Electronic energy + Delta-G solvation = -30162.317427 eV Core-core repulsion = 25401.512866 eV Total energy + Delta-G solvation = -4760.804561 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 353.117 amu Computer time = 3.96 seconds Orbital eigenvalues (eV) -41.68756 -40.63341 -39.57813 -37.69124 -37.19847 -36.36915 -35.07155 -33.47273 -32.42467 -32.23566 -31.67374 -31.51070 -30.80509 -30.33478 -28.99575 -27.14924 -24.75907 -24.40836 -23.01906 -22.85816 -22.39332 -20.93134 -19.02278 -18.53595 -18.23312 -17.63674 -17.13743 -16.61101 -16.16598 -15.98581 -15.61981 -15.51211 -15.38508 -15.30143 -14.84085 -14.70251 -14.58402 -14.42477 -14.12666 -13.96935 -13.93568 -13.73094 -13.36253 -13.22325 -13.11892 -12.99393 -12.61220 -12.37216 -12.05426 -11.92287 -11.87630 -11.21358 -10.94396 -10.71098 -10.48718 -10.40152 -10.36534 -10.30529 -9.28940 -9.17812 -9.16366 -8.60940 -8.09807 -7.88029 -7.74227 -7.37100 -5.53169 -2.26977 -0.58571 -0.13614 0.59804 1.02882 1.36561 1.84104 2.33220 2.52064 3.11352 3.50536 3.61723 3.68722 3.73487 3.79901 3.87887 4.12500 4.14143 4.35959 4.49560 4.67545 4.73191 4.77551 4.79982 4.85317 5.00172 5.07496 5.14773 5.22092 5.28012 5.32217 5.38400 5.41146 5.55206 5.59037 5.69736 5.80255 5.82743 6.06240 6.14290 6.20304 6.29301 6.36972 6.44837 6.57536 6.76543 7.25288 7.43326 7.56064 7.83482 10.25992 10.67730 Molecular weight = 353.12amu Principal moments of inertia in cm(-1) A = 0.027672 B = 0.001651 C = 0.001577 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1011.594282 B =16956.475928 C =17751.921997 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.668 6.668 2 C 0.500 3.500 3 O -0.685 6.685 4 C -0.009 4.009 5 O -0.276 6.276 6 C 0.137 3.863 7 C -0.186 4.186 8 C -0.084 4.084 9 C -0.141 4.141 10 C -0.109 4.109 11 C 0.568 3.432 12 O -0.504 6.504 13 N -0.674 5.674 14 C 0.192 3.808 15 C -0.145 4.145 16 C -0.029 4.029 17 C -0.058 4.058 18 C -0.111 4.111 19 C 0.317 3.683 20 O -0.679 6.679 21 O -0.679 6.679 22 C -0.079 4.079 23 C -0.038 4.038 24 C -0.071 4.071 25 C -0.099 4.099 26 C -0.093 4.093 27 H 0.062 0.938 28 H 0.062 0.938 29 H 0.136 0.864 30 H 0.130 0.870 31 H 0.122 0.878 32 H 0.416 0.584 33 H 0.145 0.855 34 H 0.170 0.830 35 H 0.172 0.828 36 H 0.332 0.668 37 H 0.332 0.668 38 H 0.177 0.823 39 H 0.148 0.852 40 H 0.152 0.848 41 H 0.146 0.854 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.303 -30.842 -0.212 31.480 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 -0.582 6.582 2 C 0.333 3.667 3 O -0.602 6.602 4 C -0.086 4.086 5 O -0.187 6.187 6 C 0.089 3.911 7 C -0.205 4.205 8 C -0.102 4.102 9 C -0.160 4.160 10 C -0.112 4.112 11 C 0.359 3.641 12 O -0.378 6.378 13 N -0.319 5.319 14 C 0.096 3.904 15 C -0.166 4.166 16 C -0.030 4.030 17 C -0.075 4.075 18 C -0.128 4.128 19 C 0.307 3.693 20 O -0.508 6.508 21 O -0.508 6.508 22 C -0.096 4.096 23 C -0.039 4.039 24 C -0.090 4.090 25 C -0.118 4.118 26 C -0.113 4.113 27 H 0.080 0.920 28 H 0.080 0.920 29 H 0.154 0.846 30 H 0.148 0.852 31 H 0.140 0.860 32 H 0.255 0.745 33 H 0.163 0.837 34 H 0.187 0.813 35 H 0.189 0.811 36 H 0.167 0.833 37 H 0.166 0.834 38 H 0.194 0.806 39 H 0.165 0.835 40 H 0.169 0.831 41 H 0.164 0.836 Dipole moment (debyes) X Y Z Total from point charges 5.930 -28.980 -0.314 29.582 hybrid contribution -0.303 -2.244 0.118 2.268 sum 5.628 -31.224 -0.195 31.728 Atomic orbital electron populations 1.90685 1.17367 1.89814 1.60287 1.17894 0.86723 0.84789 0.77260 1.90721 1.74151 1.31720 1.63620 1.24628 0.94476 0.89326 1.00219 1.86427 1.35850 1.10544 1.85869 1.19331 0.91579 0.87056 0.93149 1.21674 0.94558 0.98965 1.05335 1.20821 0.99779 0.91484 0.98091 1.20944 0.91844 0.98797 1.04406 1.19260 0.93033 0.91968 1.06935 1.18478 0.88157 0.82455 0.75055 1.90829 1.14731 1.85688 1.46542 1.43528 1.10903 1.04365 1.73118 1.17835 0.91866 0.86901 0.93816 1.20838 1.01991 0.91745 1.02070 1.18024 0.94001 0.94420 0.96548 1.20975 0.98675 0.88513 0.99385 1.21074 0.90032 1.02094 0.99646 1.28297 0.77799 0.61035 1.02169 1.93488 1.48645 1.31945 1.76721 1.93494 1.46298 1.34604 1.76451 1.21741 1.02081 0.86400 0.99397 1.17627 0.93608 0.91885 1.00792 1.20936 0.99964 0.89959 0.98110 1.21120 0.93454 1.00021 0.97221 1.20497 1.01082 0.88634 1.01068 0.91981 0.91987 0.84634 0.85213 0.86043 0.74498 0.83687 0.81277 0.81097 0.83271 0.83355 0.80567 0.83466 0.83077 0.83625 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 46. 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 -0.67 -23.86 17.40 -26.63 -0.46 -24.33 16 2 C 0.50 16.18 8.13 36.01 0.29 16.47 16 3 O -0.69 -23.84 18.00 -20.22 -0.36 -24.21 16 4 C -0.01 -0.22 5.30 36.01 0.19 -0.03 16 5 O -0.28 -6.44 9.67 -39.30 -0.38 -6.82 16 6 C 0.14 2.43 6.68 -39.28 -0.26 2.17 16 7 C -0.19 -2.65 9.03 -39.35 -0.36 -3.00 16 8 C -0.08 -0.86 10.03 -39.66 -0.40 -1.26 16 9 C -0.14 -1.27 9.53 -39.17 -0.37 -1.64 16 10 C -0.11 -1.28 5.87 -104.99 -0.62 -1.90 16 11 C 0.57 6.08 7.49 -12.34 -0.09 5.99 16 12 O -0.50 -7.02 14.02 5.32 0.07 -6.95 16 13 N -0.67 -4.38 5.26 -10.75 -0.06 -4.44 16 14 C 0.19 1.23 6.25 -83.78 -0.52 0.71 16 15 C -0.15 -0.60 9.69 -38.95 -0.38 -0.98 16 16 C -0.03 -0.13 5.74 -106.77 -0.61 -0.75 16 17 C -0.06 -0.17 9.73 -39.52 -0.38 -0.56 16 18 C -0.11 -0.59 9.65 -39.64 -0.38 -0.98 16 19 C 0.32 2.71 9.78 -38.67 -0.38 2.33 16 20 O -0.68 -10.31 17.19 -57.73 -0.99 -11.30 16 21 O -0.68 -10.12 17.20 -57.73 -0.99 -11.12 16 22 C -0.08 -0.53 9.49 -38.78 -0.37 -0.90 16 23 C -0.04 -0.22 5.74 -106.81 -0.61 -0.83 16 24 C -0.07 -0.41 9.74 -39.48 -0.38 -0.80 16 25 C -0.10 -0.72 8.54 -39.75 -0.34 -1.06 16 26 C -0.09 -1.47 9.53 -39.02 -0.37 -1.84 16 27 H 0.06 1.34 7.65 -51.93 -0.40 0.94 16 28 H 0.06 1.34 7.67 -51.93 -0.40 0.94 16 29 H 0.14 1.87 6.28 -52.49 -0.33 1.54 16 30 H 0.13 0.93 8.06 -52.48 -0.42 0.50 16 31 H 0.12 0.56 6.41 -52.49 -0.34 0.22 16 32 H 0.42 1.35 6.86 -40.82 -0.28 1.07 16 33 H 0.15 0.18 8.06 -52.48 -0.42 -0.25 16 34 H 0.17 -0.08 8.06 -52.49 -0.42 -0.51 16 35 H 0.17 0.86 7.73 -52.49 -0.41 0.46 16 36 H 0.33 4.14 8.90 45.56 0.41 4.55 16 37 H 0.33 4.06 8.90 45.56 0.41 4.47 16 38 H 0.18 1.15 7.73 -52.48 -0.41 0.74 16 39 H 0.15 0.57 8.06 -52.48 -0.42 0.15 16 40 H 0.15 1.32 6.40 -52.49 -0.34 0.98 16 41 H 0.15 2.44 7.65 -52.48 -0.40 2.04 16 LS Contribution 369.10 15.07 5.56 5.56 Total: -1.00 -46.45 369.10 -8.13 -54.58 By element: Atomic # 1 Polarization: 22.02 SS G_CDS: -4.17 Total: 17.85 kcal Atomic # 6 Polarization: 17.50 SS G_CDS: -6.35 Total: 11.15 kcal Atomic # 7 Polarization: -4.38 SS G_CDS: -0.06 Total: -4.44 kcal Atomic # 8 Polarization: -81.59 SS G_CDS: -3.12 Total: -84.71 kcal Total LS contribution 5.56 Total: 5.56 kcal Total: -46.45 -8.13 -54.58 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. REAL300009850698.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 48.337 kcal (2) G-P(sol) polarization free energy of solvation -46.450 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 1.888 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.134 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.584 kcal (6) G-S(sol) free energy of system = (1) + (5) -6.246 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.96 seconds