Wall clock time and date at job start Wed Jan 15 2020 11:16:44 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 C 2 2 C 1.52998 * 1 3 3 C 1.54325 * 109.88009 * 2 1 4 4 N 1.46502 * 110.72149 * 336.75192 * 3 2 1 5 5 C 1.34781 * 119.99850 * 154.99931 * 4 3 2 6 6 O 1.21595 * 120.00126 * 359.97438 * 5 4 3 7 7 C 1.47505 * 119.99749 * 180.02562 * 5 4 3 8 8 N 1.31183 * 122.58167 * 0.22912 * 7 5 4 9 9 S 1.56199 * 108.93584 * 180.26617 * 8 7 5 10 10 N 1.69342 * 97.39639 * 359.72676 * 9 8 7 11 11 C 1.30918 * 106.30352 * 359.97438 * 10 9 8 12 12 O 1.35790 * 123.73862 * 179.97438 * 11 10 9 13 13 C 1.55156 * 102.94223 * 218.38918 * 3 2 1 14 14 C 1.54905 * 101.58421 * 35.50265 * 13 3 2 15 15 N 1.47018 * 109.88627 * 242.19288 * 2 1 3 16 16 C 1.34778 * 125.64811 * 298.32199 * 15 2 1 17 17 O 1.21526 * 120.00027 * 181.30425 * 16 15 2 18 18 C 1.48090 * 119.99771 * 1.31054 * 16 15 2 19 19 C 1.39545 * 119.96950 * 351.00883 * 18 16 15 20 20 C 1.37941 * 119.91794 * 179.97438 * 19 18 16 21 21 C 1.39099 * 119.90353 * 0.02562 * 20 19 18 22 22 C 1.39433 * 120.34384 * 359.97438 * 21 20 19 23 23 C 1.37892 * 119.80339 * 359.74310 * 22 21 20 24 24 C 1.50547 * 107.92405 * 180.02562 * 22 21 20 25 25 O 1.42646 * 109.35089 * 0.02562 * 24 22 21 26 Xx 1.42090 * 108.78839 * 0.02562 * 25 24 22 27 26 O 1.42004 * 126.47324 * 180.02562 * 26 25 24 28 27 H 1.08995 * 109.47377 * 49.31056 * 1 2 3 29 28 H 1.09001 * 109.46637 * 169.30765 * 1 2 3 30 29 H 1.09000 * 109.46873 * 289.30389 * 1 2 3 31 30 H 1.08997 * 110.00087 * 121.09464 * 2 1 3 32 31 H 1.09005 * 110.72000 * 99.85298 * 3 2 1 33 32 H 0.97000 * 119.99760 * 335.00609 * 4 3 2 34 33 H 1.09003 * 111.00612 * 153.57682 * 13 3 2 35 34 H 1.08998 * 111.00767 * 277.42338 * 13 3 2 36 35 H 1.08998 * 110.37378 * 204.15079 * 14 13 3 37 36 H 1.09004 * 110.36761 * 81.82492 * 14 13 3 38 37 H 1.07997 * 120.04431 * 0.02562 * 19 18 16 39 38 H 1.08004 * 120.05345 * 180.02562 * 20 19 18 40 39 H 1.08000 * 120.01634 * 180.24353 * 23 22 21 41 40 H 1.09000 * 109.50248 * 119.98232 * 24 22 21 42 41 H 1.08999 * 109.50374 * 240.05849 * 24 22 21 43 42 H 0.96699 * 114.00452 * 359.96610 * 27 26 25 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5300 0.0000 0.0000 3 6 2.0548 1.4513 0.0000 4 7 1.0471 2.3669 -0.5409 5 6 1.0603 3.6678 -0.1886 6 8 1.9084 4.0814 0.5784 7 6 0.0454 4.5895 -0.7328 8 7 -0.8950 4.1969 -1.5589 9 16 -1.7838 5.4248 -1.9356 10 7 -0.9679 6.5789 -1.0029 11 6 0.0085 5.9443 -0.4046 12 8 0.8918 6.5408 0.4368 13 6 3.2875 1.3750 -0.9390 14 6 2.8146 0.3398 -1.9899 15 7 2.0301 -0.6449 -1.2229 16 6 1.8086 -1.9248 -1.5828 17 8 2.2931 -2.3599 -2.6089 18 6 0.9749 -2.8006 -0.7279 19 6 0.5750 -2.3649 0.5360 20 6 -0.2021 -3.1815 1.3312 21 6 -0.5844 -4.4373 0.8711 22 6 -0.1867 -4.8761 -0.3913 23 6 0.5852 -4.0584 -1.1894 24 6 -0.7504 -6.2562 -0.6008 25 8 -1.4943 -6.6432 0.5531 26 8 -2.0591 -5.5773 2.7845 27 1 -0.3634 0.6700 -0.7792 28 1 -0.3632 -1.0099 -0.1907 29 1 -0.3633 0.3397 0.9699 30 1 1.9028 -0.5290 0.8771 31 1 2.3500 1.7546 1.0045 32 1 0.3703 2.0368 -1.1524 33 1 3.4851 2.3411 -1.4037 34 1 4.1654 1.0144 -0.4029 35 1 3.6716 -0.1417 -2.4607 36 1 2.1886 0.8210 -2.7414 37 1 0.8727 -1.3894 0.8909 38 1 -0.5132 -2.8463 2.3096 39 1 0.8919 -4.3932 -2.1693 40 1 -1.4058 -6.2532 -1.4717 41 1 0.0648 -6.9617 -0.7614 42 1 -2.5487 -6.3847 2.9932 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300031115291.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:16:44 Heat of formation + Delta-G solvation = 77.322893 kcal Electronic energy + Delta-G solvation = -33973.653524 eV Core-core repulsion = 29089.642784 eV Total energy + Delta-G solvation = -4884.010740 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 2.84 seconds Orbital eigenvalues (eV) -42.66818 -41.35205 -40.43529 -39.56053 -38.65582 -36.50432 -35.38346 -34.53907 -33.89134 -33.21063 -32.78869 -32.30210 -31.55244 -31.24924 -27.83260 -26.85465 -26.68091 -25.31201 -23.59705 -23.18792 -22.89144 -21.45240 -20.94468 -20.57431 -19.55629 -18.74051 -18.53264 -17.78760 -17.18005 -16.94695 -16.70633 -16.60266 -16.43215 -16.04976 -15.79690 -15.66928 -15.55741 -15.30943 -15.25408 -14.90746 -14.79808 -14.69927 -14.54452 -14.29140 -13.99823 -13.80933 -13.42698 -13.23154 -12.71923 -12.58890 -12.54187 -12.44744 -12.34068 -12.28081 -12.09075 -11.64345 -11.44092 -11.30402 -11.01947 -10.95930 -10.82810 -10.55117 -10.14753 -10.11049 -10.05854 -9.92236 -9.83683 -8.54720 -6.96623 -3.09116 -1.10586 -0.50838 -0.39103 0.79443 1.19840 1.33536 1.50825 1.60428 2.07250 2.14480 2.52415 2.71995 2.77412 2.90341 3.10952 3.24464 3.35304 3.45261 3.75529 3.86216 3.88639 3.97028 4.04784 4.14584 4.20721 4.22853 4.33098 4.40309 4.44201 4.44914 4.53191 4.59668 4.62990 4.68493 4.76879 4.81045 4.84191 4.95589 5.00428 5.08018 5.21257 5.34830 5.47931 6.15767 6.22759 6.27370 6.55891 6.77218 7.13188 7.26231 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.012556 B = 0.002352 C = 0.002203 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2229.486094 B =11900.965083 C =12705.892260 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.205 4.205 2 C 0.107 3.893 3 C 0.134 3.866 4 N -0.695 5.695 5 C 0.610 3.390 6 O -0.545 6.545 7 C -0.081 4.081 8 N -0.471 5.471 9 S 0.504 5.496 10 N -0.645 5.645 11 C 0.355 3.645 12 O -0.730 6.730 13 C -0.140 4.140 14 C 0.109 3.891 15 N -0.598 5.598 16 C 0.583 3.417 17 O -0.553 6.553 18 C -0.114 4.114 19 C -0.052 4.052 20 C -0.113 4.113 21 C 0.292 3.708 22 C -0.079 4.079 23 C -0.016 4.016 24 C 0.078 3.922 25 O -0.513 6.513 26 O -0.661 6.661 27 H 0.064 0.936 28 H 0.094 0.906 29 H 0.104 0.896 30 H 0.151 0.849 31 H 0.118 0.882 32 H 0.413 0.587 33 H 0.074 0.926 34 H 0.112 0.888 35 H 0.090 0.910 36 H 0.068 0.932 37 H 0.229 0.771 38 H 0.203 0.797 39 H 0.191 0.809 40 H 0.091 0.909 41 H 0.089 0.911 42 H 0.350 0.650 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.442 -21.938 -4.550 22.537 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 C -0.262 4.262 2 C 0.004 3.996 3 C 0.029 3.971 4 N -0.352 5.352 5 C 0.392 3.608 6 O -0.420 6.420 7 C -0.271 4.271 8 N -0.320 5.320 9 S 0.544 5.456 10 N -0.519 5.519 11 C 0.138 3.862 12 O -0.643 6.643 13 C -0.180 4.180 14 C -0.012 4.012 15 N -0.331 5.331 16 C 0.372 3.628 17 O -0.432 6.432 18 C -0.117 4.117 19 C -0.068 4.068 20 C -0.130 4.130 21 C 0.281 3.719 22 C -0.080 4.080 23 C -0.034 4.034 24 C -0.004 4.004 25 O -0.458 6.458 26 O -0.494 6.494 27 H 0.082 0.918 28 H 0.112 0.888 29 H 0.122 0.878 30 H 0.168 0.832 31 H 0.135 0.865 32 H 0.254 0.746 33 H 0.092 0.908 34 H 0.131 0.869 35 H 0.108 0.892 36 H 0.086 0.914 37 H 0.244 0.756 38 H 0.220 0.780 39 H 0.208 0.792 40 H 0.108 0.892 41 H 0.106 0.894 42 H 0.186 0.814 Dipole moment (debyes) X Y Z Total from point charges 2.342 -20.957 -5.388 21.765 hybrid contribution 0.011 -0.915 1.117 1.444 sum 2.353 -21.872 -4.271 22.409 Atomic orbital electron populations 1.23112 0.93117 1.04170 1.05817 1.22573 0.95806 0.92217 0.88971 1.22081 0.87905 0.87168 0.99981 1.45842 1.33710 1.06245 1.49423 1.16798 0.82082 0.81989 0.79975 1.90798 1.38149 1.77057 1.36012 1.22644 1.01724 0.96357 1.06326 1.71978 1.09233 1.35905 1.14886 1.81087 1.33444 0.88097 1.43018 1.77106 1.20301 1.27429 1.27027 1.21208 0.88048 0.88699 0.88195 1.93856 1.47363 1.76167 1.46870 1.23244 0.98296 0.99336 0.97084 1.22313 0.95876 0.88645 0.94414 1.48458 1.51567 1.09519 1.23516 1.17575 0.80263 0.80312 0.84606 1.90844 1.51960 1.74007 1.26404 1.20101 1.00589 0.95253 0.95716 1.23429 0.92538 1.00084 0.90788 1.22040 0.97976 0.87602 1.05372 1.30687 0.84993 0.78107 0.78064 1.22665 0.98744 0.98552 0.88016 1.21115 0.91876 0.90083 1.00316 1.20935 0.97157 0.89104 0.93165 1.95007 1.72297 1.47695 1.30790 1.93420 1.76321 1.37815 1.41838 0.91762 0.88794 0.87751 0.83194 0.86453 0.74631 0.90777 0.86923 0.89152 0.91361 0.75627 0.77994 0.79173 0.89197 0.89390 0.81365 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 C -0.21 -1.61 7.47 71.98 0.54 -1.07 16 2 C 0.11 0.88 2.69 45.34 0.12 1.00 16 3 C 0.13 2.26 3.19 46.18 0.15 2.41 16 4 N -0.70 -17.88 4.49 -440.08 -1.98 -19.86 16 5 C 0.61 25.20 7.81 86.69 0.68 25.88 16 6 O -0.54 -27.23 15.36 13.47 0.21 -27.02 16 7 C -0.08 -3.87 6.69 41.98 0.28 -3.59 16 8 N -0.47 -18.40 10.83 -77.86 -0.84 -19.25 16 9 S 0.50 19.53 24.20 -56.49 -1.37 18.16 16 10 N -0.65 -35.22 12.18 -177.22 -2.16 -37.38 16 11 C 0.35 21.30 8.19 85.12 0.70 21.99 16 12 O -0.73 -52.84 17.64 -73.71 -1.30 -54.14 16 13 C -0.14 -2.19 6.77 31.98 0.22 -1.97 16 14 C 0.11 1.55 6.89 86.85 0.60 2.15 16 15 N -0.60 -6.75 3.06 -797.49 -2.44 -9.19 16 16 C 0.58 7.63 7.66 86.86 0.67 8.30 16 17 O -0.55 -11.22 16.62 -3.80 -0.06 -11.28 16 18 C -0.11 -0.91 5.35 -20.04 -0.11 -1.02 16 19 C -0.05 -0.21 6.17 22.51 0.14 -0.07 16 20 C -0.11 -0.75 10.08 22.41 0.23 -0.52 16 21 C 0.29 4.37 10.27 22.76 0.23 4.61 16 22 C -0.08 -0.96 6.30 -19.71 -0.12 -1.09 16 23 C -0.02 -0.13 9.58 22.50 0.22 0.09 16 24 C 0.08 1.34 7.74 71.19 0.55 1.89 16 25 O -0.51 -15.26 15.05 -128.57 -1.94 -17.19 16 26 O -0.66 -21.26 18.54 -128.57 -2.38 -23.64 16 27 H 0.06 0.79 5.66 -2.39 -0.01 0.78 16 28 H 0.09 0.46 4.18 -2.71 -0.01 0.45 16 29 H 0.10 0.62 8.14 -2.39 -0.02 0.60 16 30 H 0.15 0.08 6.21 -2.39 -0.01 0.06 16 31 H 0.12 2.16 7.55 -2.38 -0.02 2.14 16 32 H 0.41 9.41 5.79 -92.71 -0.54 8.87 16 33 H 0.07 1.58 8.14 -2.39 -0.02 1.56 16 34 H 0.11 1.28 8.14 -2.39 -0.02 1.26 16 35 H 0.09 1.27 8.02 -2.39 -0.02 1.25 16 36 H 0.07 1.11 8.14 -2.38 -0.02 1.09 16 37 H 0.23 0.03 2.16 -5.46 -0.01 0.02 16 38 H 0.20 0.57 8.06 -2.91 -0.02 0.55 16 39 H 0.19 1.21 7.67 -2.91 -0.02 1.19 16 40 H 0.09 1.26 8.14 -2.39 -0.02 1.24 16 41 H 0.09 1.22 8.14 -2.39 -0.02 1.20 16 42 H 0.35 9.79 9.30 -74.06 -0.69 9.10 16 Total: -1.00 -99.79 364.27 -10.67 -110.46 By element: Atomic # 1 Polarization: 32.83 SS G_CDS: -1.48 Total: 31.35 kcal Atomic # 6 Polarization: 53.90 SS G_CDS: 5.08 Total: 58.98 kcal Atomic # 7 Polarization: -78.26 SS G_CDS: -7.42 Total: -85.68 kcal Atomic # 8 Polarization: -127.80 SS G_CDS: -5.48 Total: -133.27 kcal Atomic # 16 Polarization: 19.53 SS G_CDS: -1.37 Total: 18.16 kcal Total: -99.79 -10.67 -110.46 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. REAL300031115291.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 187.782 kcal (2) G-P(sol) polarization free energy of solvation -99.793 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 87.989 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.666 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -110.459 kcal (6) G-S(sol) free energy of system = (1) + (5) 77.323 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.84 seconds