Wall clock time and date at job start Thu Jan 16 2020 23:31:05 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= 0 * 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 1.22397 * 1 3 3 O 1.22398 * 119.99839 * 2 1 4 4 C 1.46870 * 119.99977 * 180.02562 * 2 1 3 5 5 C 1.36468 * 122.59983 * 359.97438 * 4 2 1 6 6 S 1.71003 * 108.99550 * 180.02562 * 5 4 2 7 7 C 1.75962 * 90.66143 * 359.97438 * 6 5 4 8 8 C 1.47932 * 125.19258 * 179.97438 * 7 6 5 9 9 C 1.39503 * 120.13659 * 180.02562 * 8 7 6 10 10 C 1.37987 * 119.85435 * 179.97438 * 9 8 7 11 11 C 1.38327 * 120.14418 * 359.71987 * 10 9 8 12 12 C 1.38368 * 120.27921 * 0.55786 * 11 10 9 13 13 C 1.50702 * 119.93143 * 179.71998 * 12 11 10 14 14 N 1.46890 * 109.46882 * 269.72367 * 13 12 11 15 15 H 1.00900 * 109.47480 * 60.00129 * 14 13 12 16 16 H 1.00903 * 109.47862 * 299.99879 * 14 13 12 17 17 C 1.46906 * 109.47112 * 179.97438 * 14 13 12 18 18 C 1.50697 * 109.47418 * 180.02562 * 17 14 13 19 19 C 1.37951 * 120.06162 * 259.99892 * 18 17 14 20 20 C 1.38392 * 120.12089 * 180.02562 * 19 18 17 21 21 C 1.38343 * 120.24534 * 359.97438 * 20 19 18 22 22 C 1.37999 * 120.12369 * 359.97438 * 21 20 19 23 23 C 1.39364 * 119.87237 * 0.30653 * 22 21 20 24 Xx 1.57007 * 120.11986 * 179.71825 * 23 22 21 25 24 O 1.42000 * 119.99633 * 359.97438 * 24 23 22 26 25 O 1.41998 * 119.99872 * 179.97438 * 24 23 22 27 26 C 1.37957 * 120.13655 * 359.44291 * 12 11 10 28 27 N 1.29689 * 109.61517 * 0.22860 * 7 6 5 29 28 H 1.08002 * 125.50591 * 0.02562 * 5 4 2 30 29 H 1.07999 * 120.07077 * 359.97438 * 9 8 7 31 30 H 1.08003 * 119.92973 * 180.02562 * 10 9 8 32 31 H 1.07996 * 119.86287 * 180.29539 * 11 10 9 33 32 H 1.09002 * 109.46956 * 149.72138 * 13 12 11 34 33 H 1.09003 * 109.46804 * 29.72616 * 13 12 11 35 34 H 1.09002 * 109.46804 * 59.99722 * 17 14 13 36 35 H 1.09003 * 109.46725 * 300.00342 * 17 14 13 37 36 H 1.08005 * 119.94143 * 0.04463 * 19 18 17 38 37 H 1.07998 * 119.87706 * 180.02562 * 20 19 18 39 38 H 1.07999 * 119.93927 * 180.02562 * 21 20 19 40 39 H 1.08002 * 120.06049 * 180.02562 * 22 21 20 41 40 H 0.96705 * 113.99766 * 180.02562 * 25 24 23 42 41 H 0.96703 * 113.99809 * 179.97438 * 26 24 23 43 42 H 1.07998 * 120.06589 * 180.29673 * 27 12 11 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 1.2240 0.0000 0.0000 3 8 1.8359 1.0600 0.0000 4 6 1.9583 -1.2719 -0.0006 5 6 1.3303 -2.4835 -0.0006 6 16 2.5096 -3.7218 -0.0006 7 6 3.7978 -2.5230 -0.0014 8 6 5.2455 -2.8272 -0.0012 9 6 6.1789 -1.7905 -0.0013 10 6 7.5279 -2.0808 -0.0006 11 6 7.9553 -3.3964 0.0061 12 6 7.0345 -4.4292 0.0004 13 6 7.5088 -5.8596 0.0014 14 7 7.6635 -6.3250 -1.3832 15 1 8.3398 -5.7467 -1.8589 16 1 6.7759 -6.2654 -1.8594 17 6 8.1265 -7.7192 -1.3824 18 6 8.2858 -8.1965 -2.8029 19 6 7.3046 -8.9715 -3.3856 20 6 7.4499 -9.4109 -4.6898 21 6 8.5784 -9.0758 -5.4165 22 6 9.5658 -8.3002 -4.8439 23 6 9.4274 -7.8598 -3.5289 24 8 11.7096 -6.6371 -3.6130 25 8 10.4063 -6.5348 -1.5296 26 6 5.6830 -4.1521 -0.0003 27 7 3.2842 -1.3321 0.0033 28 1 0.2610 -2.6358 -0.0006 29 1 5.8465 -0.7629 -0.0019 30 1 8.2517 -1.2792 -0.0003 31 1 9.0122 -3.6184 0.0114 32 1 6.7782 -6.4843 0.5153 33 1 8.4677 -5.9240 0.5157 34 1 7.3962 -8.3442 -0.8684 35 1 9.0855 -7.7832 -0.8682 36 1 6.4212 -9.2355 -2.8231 37 1 6.6790 -10.0171 -5.1423 38 1 8.6865 -9.4211 -6.4341 39 1 10.4462 -8.0388 -5.4122 40 1 12.3441 -6.0959 -3.1233 41 1 11.1478 -6.0020 -1.2112 42 1 4.9653 -4.9591 0.0002 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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=0 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 REAL300018087210.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:31:05 Heat of formation + Delta-G solvation = 185.219032 kcal Electronic energy + Delta-G solvation = -29504.154105 eV Core-core repulsion = 25088.011846 eV Total energy + Delta-G solvation = -4416.142259 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 357.109 amu Computer time = 1.99 seconds Orbital eigenvalues (eV) -43.21451 -41.62727 -40.48051 -39.63200 -37.23255 -35.35865 -34.09019 -33.60854 -33.42195 -33.26457 -33.10742 -32.95669 -29.95968 -29.06682 -27.74784 -26.23134 -25.19783 -24.28383 -24.07033 -23.58732 -21.40236 -21.16413 -19.69590 -19.36972 -18.91282 -18.48777 -17.98695 -17.86239 -17.53616 -17.20297 -16.77091 -16.63635 -16.54610 -16.02955 -15.93147 -15.69876 -15.56054 -15.32638 -15.01486 -14.90269 -14.80347 -14.51705 -14.50645 -14.20295 -13.96703 -13.76765 -13.57871 -13.23978 -12.88824 -12.74459 -12.34268 -12.32475 -11.98308 -11.94219 -11.83433 -10.88056 -10.85725 -10.57456 -10.20857 -9.93178 -8.78662 -8.55180 -8.38733 -8.28402 -7.26193 -4.12891 -1.92334 -1.57928 -0.78546 -0.57525 0.05286 0.55386 0.71872 0.82776 1.16978 1.20502 1.56133 1.65986 1.89765 1.99599 2.11353 2.18732 2.42514 2.47896 2.53865 2.55494 2.63419 2.70627 2.85504 3.03698 3.15493 3.16898 3.24169 3.33354 3.47443 3.61768 3.62987 3.76994 3.87023 3.91237 3.97338 4.19563 4.37000 4.55464 4.81315 5.05720 5.09921 5.14607 5.17461 5.24835 5.40522 5.52281 5.85853 6.07067 7.35542 9.53554 9.98988 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.673 6.673 2 C 0.547 3.453 3 O -0.657 6.657 4 C 0.017 3.983 5 C -0.215 4.215 6 S 0.084 5.916 7 C 0.036 3.964 8 C 0.013 3.987 9 C -0.047 4.047 10 C -0.111 4.111 11 C -0.089 4.089 12 C -0.164 4.164 13 C 0.056 3.944 14 N -0.500 5.500 15 H 0.435 0.565 16 H 0.419 0.581 17 C 0.045 3.955 18 C -0.140 4.140 19 C -0.057 4.057 20 C -0.103 4.103 21 C -0.042 4.042 22 C -0.110 4.110 23 C 0.318 3.682 24 O -0.579 6.579 25 O -0.739 6.739 26 C -0.087 4.087 27 N -0.388 5.388 28 H 0.187 0.813 29 H 0.150 0.850 30 H 0.140 0.860 31 H 0.133 0.867 32 H 0.135 0.865 33 H 0.140 0.860 34 H 0.142 0.858 35 H 0.172 0.828 36 H 0.177 0.823 37 H 0.169 0.831 38 H 0.177 0.823 39 H 0.182 0.818 40 H 0.356 0.644 41 H 0.344 0.656 42 H 0.132 0.868 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 26.962 -37.302 -10.469 47.201 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 -0.588 6.588 2 C 0.378 3.622 3 O -0.570 6.570 4 C -0.119 4.119 5 C -0.354 4.354 6 S 0.339 5.661 7 C -0.239 4.239 8 C 0.009 3.991 9 C -0.068 4.068 10 C -0.129 4.129 11 C -0.108 4.108 12 C -0.165 4.165 13 C -0.065 4.065 14 N 0.007 4.993 15 H 0.272 0.728 16 H 0.250 0.750 17 C -0.077 4.077 18 C -0.141 4.141 19 C -0.075 4.075 20 C -0.120 4.120 21 C -0.060 4.060 22 C -0.127 4.127 23 C 0.305 3.695 24 O -0.409 6.409 25 O -0.572 6.572 26 C -0.108 4.108 27 N -0.103 5.103 28 H 0.204 0.796 29 H 0.168 0.832 30 H 0.158 0.842 31 H 0.151 0.849 32 H 0.153 0.847 33 H 0.158 0.842 34 H 0.160 0.840 35 H 0.189 0.811 36 H 0.194 0.806 37 H 0.187 0.813 38 H 0.194 0.806 39 H 0.199 0.801 40 H 0.194 0.806 41 H 0.182 0.818 42 H 0.149 0.851 Dipole moment (debyes) X Y Z Total from point charges 26.007 -38.493 -10.789 47.692 hybrid contribution 1.037 1.901 0.583 2.243 sum 27.044 -36.592 -10.205 46.631 Atomic orbital electron populations 1.90830 1.16120 1.89341 1.62512 1.15968 0.85451 0.83156 0.77654 1.90810 1.73716 1.32073 1.60381 1.24195 0.87230 1.00803 0.99622 1.27157 1.05610 0.94416 1.08258 1.82806 0.99803 1.13575 1.69939 1.25875 0.96330 0.91013 1.10723 1.17896 0.88640 0.93052 0.99478 1.21813 0.92033 1.01090 0.91908 1.21299 0.95851 0.96822 0.98957 1.21181 0.99241 0.92512 0.97904 1.19097 0.93728 0.92158 1.11540 1.22445 1.08578 0.95755 0.79734 1.44587 1.20251 1.16129 1.18375 0.72839 0.75007 1.22595 1.09368 0.80279 0.95430 1.20138 0.91944 1.04696 0.97368 1.21598 0.96421 0.93804 0.95710 1.21941 0.98467 0.98017 0.93621 1.21743 0.89889 0.92643 1.01689 1.21979 1.02682 0.96349 0.91689 1.29002 0.68421 0.86468 0.85573 1.93425 1.39941 1.76638 1.30866 1.93066 1.43966 1.76237 1.43916 1.21003 0.94466 0.95994 0.99332 1.67008 1.12425 1.21205 1.09658 0.79614 0.83211 0.84238 0.84944 0.84683 0.84197 0.83998 0.81088 0.80576 0.81350 0.80602 0.80065 0.80619 0.81820 0.85059 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -18.30 17.58 -20.63 -0.36 -18.66 16 2 C 0.55 13.62 8.03 34.22 0.27 13.90 16 3 O -0.66 -18.47 17.89 -20.63 -0.37 -18.84 16 4 C 0.02 0.29 6.67 -84.63 -0.56 -0.28 16 5 C -0.22 -2.53 10.63 30.09 0.32 -2.21 16 6 S 0.08 0.35 22.11 -107.50 -2.38 -2.03 16 7 C 0.04 0.23 7.31 -14.49 -0.11 0.12 16 8 C 0.01 0.00 5.87 -104.97 -0.62 -0.61 16 9 C -0.05 -0.02 9.67 -39.20 -0.38 -0.40 16 10 C -0.11 0.44 10.03 -39.64 -0.40 0.04 16 11 C -0.09 0.74 9.69 -39.50 -0.38 0.35 16 12 C -0.16 1.75 5.35 -104.68 -0.56 1.19 16 13 C 0.06 -0.95 5.50 -4.98 -0.03 -0.97 16 14 N -0.50 9.74 1.59 -116.34 -0.18 9.55 16 15 H 0.43 -7.80 7.07 -39.29 -0.28 -8.07 16 16 H 0.42 -9.12 8.66 -39.29 -0.34 -9.46 16 17 C 0.04 -0.85 4.65 -4.97 -0.02 -0.87 16 18 C -0.14 2.37 5.38 -104.29 -0.56 1.81 16 19 C -0.06 1.03 9.66 -39.63 -0.38 0.65 16 20 C -0.10 1.70 10.04 -39.49 -0.40 1.30 16 21 C -0.04 0.64 10.03 -39.63 -0.40 0.24 16 22 C -0.11 1.43 9.75 -39.25 -0.38 1.05 16 23 C 0.32 -4.08 9.76 -38.73 -0.38 -4.46 16 24 O -0.58 2.65 17.25 -57.73 -1.00 1.65 16 25 O -0.74 7.48 12.38 -57.73 -0.71 6.77 16 26 C -0.09 0.56 9.25 -39.20 -0.36 0.20 16 27 N -0.39 -5.24 10.06 -7.94 -0.08 -5.32 16 28 H 0.19 2.10 8.01 -52.49 -0.42 1.68 16 29 H 0.15 0.56 7.81 -52.49 -0.41 0.15 16 30 H 0.14 -0.69 8.06 -52.48 -0.42 -1.11 16 31 H 0.13 -1.43 8.06 -52.49 -0.42 -1.85 16 32 H 0.14 -2.56 8.08 -51.93 -0.42 -2.98 16 33 H 0.14 -2.39 8.08 -51.93 -0.42 -2.81 16 34 H 0.14 -3.16 8.00 -51.93 -0.42 -3.58 16 35 H 0.17 -2.83 5.75 -51.93 -0.30 -3.13 16 36 H 0.18 -3.67 8.04 -52.48 -0.42 -4.09 16 37 H 0.17 -2.99 8.06 -52.49 -0.42 -3.41 16 38 H 0.18 -2.93 8.06 -52.49 -0.42 -3.35 16 39 H 0.18 -2.19 7.77 -52.49 -0.41 -2.59 16 40 H 0.36 -2.34 8.90 45.56 0.41 -1.94 16 41 H 0.34 -3.28 8.90 45.56 0.41 -2.88 16 42 H 0.13 -1.16 7.28 -52.49 -0.38 -1.55 16 LS Contribution 380.73 15.07 5.74 5.74 Total: 0.00 -51.31 380.73 -9.76 -61.08 By element: Atomic # 1 Polarization: -45.90 SS G_CDS: -5.09 Total: -50.99 kcal Atomic # 6 Polarization: 16.38 SS G_CDS: -5.32 Total: 11.06 kcal Atomic # 7 Polarization: 4.50 SS G_CDS: -0.26 Total: 4.23 kcal Atomic # 8 Polarization: -26.64 SS G_CDS: -2.44 Total: -29.09 kcal Atomic # 16 Polarization: 0.35 SS G_CDS: -2.38 Total: -2.03 kcal Total LS contribution 5.74 Total: 5.74 kcal Total: -51.31 -9.76 -61.08 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. REAL300018087210.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 246.297 kcal (2) G-P(sol) polarization free energy of solvation -51.314 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 194.983 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.764 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -61.078 kcal (6) G-S(sol) free energy of system = (1) + (5) 185.219 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.99 seconds