Wall clock time and date at job start Mon Jan 13 2020 19:34:10 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 1.21564 * 1 3 3 N 1.34774 * 119.99737 * 2 1 4 4 C 1.39877 * 119.99960 * 4.14701 * 3 2 1 5 5 C 1.38975 * 120.08923 * 144.87083 * 4 3 2 6 6 C 1.38259 * 120.48256 * 180.02562 * 5 4 3 7 7 C 1.38099 * 120.15223 * 359.96770 * 6 5 4 8 8 C 1.50457 * 120.25800 * 179.74311 * 7 6 5 9 9 C 1.52596 * 111.17775 * 157.00548 * 8 7 6 10 10 O 1.43317 * 110.32931 * 55.87431 * 9 8 7 11 Xx 1.43354 * 111.34779 * 294.33717 * 10 9 8 12 11 O 1.42000 * 122.03226 * 221.27185 * 11 10 9 13 12 C 1.39535 * 119.45388 * 359.92605 * 7 6 5 14 13 C 1.38727 * 120.65323 * 359.86795 * 13 7 6 15 14 C 1.47826 * 120.00003 * 180.02562 * 2 1 3 16 15 C 1.39604 * 120.10976 * 180.27156 * 15 2 1 17 16 C 1.38017 * 119.99612 * 180.27121 * 16 15 2 18 17 C 1.38207 * 120.23588 * 359.45818 * 17 16 15 19 18 C 1.39021 * 120.21600 * 0.27131 * 18 17 16 20 19 N 1.39847 * 119.99987 * 180.02562 * 19 18 17 21 20 C 1.38295 * 119.99508 * 146.17117 * 20 19 18 22 21 N 1.33235 * 126.72760 * 4.29116 * 21 20 19 23 22 N 1.28920 * 107.50214 * 179.89418 * 22 21 20 24 23 N 1.28703 * 109.22594 * 0.37325 * 23 22 21 25 24 N 1.28932 * 109.21495 * 359.76528 * 24 23 22 26 25 C 1.38626 * 119.99975 * 0.02562 * 19 18 17 27 26 H 0.97006 * 120.00161 * 184.13993 * 3 2 1 28 27 H 1.08001 * 119.76142 * 0.08543 * 5 4 3 29 28 H 1.08002 * 119.92470 * 179.97438 * 6 5 4 30 29 H 1.08993 * 109.13819 * 277.44673 * 8 7 6 31 30 H 1.09006 * 109.13593 * 36.62858 * 8 7 6 32 31 H 1.08994 * 109.32132 * 176.13563 * 9 8 7 33 32 H 1.09001 * 109.32777 * 295.60976 * 9 8 7 34 33 H 0.96699 * 113.99975 * 359.97438 * 12 11 10 35 34 H 1.08007 * 120.27976 * 180.13851 * 14 13 7 36 35 H 1.08001 * 119.99812 * 0.02562 * 16 15 2 37 36 H 1.08008 * 119.88654 * 179.72572 * 17 16 15 38 37 H 1.07995 * 119.89433 * 180.29484 * 18 17 16 39 38 H 0.96993 * 120.00156 * 326.17607 * 20 19 18 40 39 H 1.07997 * 120.11572 * 180.02562 * 26 19 18 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 1.2156 0.0000 0.0000 3 7 1.8895 1.1672 0.0000 4 6 1.1928 2.3770 0.0876 5 6 1.7396 3.4470 0.7858 6 6 1.0578 4.6462 0.8780 7 6 -0.1758 4.7910 0.2744 8 6 -0.9225 6.0931 0.3781 9 6 -1.9234 6.2470 -0.7633 10 8 -2.8211 5.1301 -0.7924 11 8 -2.6821 2.9470 -1.9947 12 6 -0.7256 3.7186 -0.4289 13 6 -0.0443 2.5142 -0.5285 14 6 1.9548 -1.2802 -0.0006 15 6 3.3508 -1.2829 0.0052 16 6 4.0385 -2.4795 -0.0011 17 6 3.3501 -3.6779 -0.0016 18 6 1.9599 -3.6861 -0.0017 19 7 1.2679 -4.9014 -0.0017 20 6 0.0611 -5.0098 0.6650 21 7 -0.6007 -4.0301 1.2792 22 7 -1.6773 -4.5394 1.7727 23 7 -1.7144 -5.7969 1.5010 24 7 -0.6646 -6.1159 0.8239 25 6 1.2597 -2.4897 -0.0017 26 1 2.8576 1.1684 -0.0606 27 1 2.7047 3.3413 1.2590 28 1 1.4910 5.4717 1.4232 29 1 -1.4561 6.1244 1.3280 30 1 -0.2101 6.9174 0.3412 31 1 -2.4940 7.1648 -0.6214 32 1 -1.3856 6.3023 -1.7098 33 1 -3.5500 3.1854 -2.3483 34 1 -0.4745 1.6888 -1.0763 35 1 3.8926 -0.3486 0.0104 36 1 5.1186 -2.4795 -0.0011 37 1 3.8938 -4.6110 -0.0017 38 1 1.6343 -5.6681 -0.4693 39 1 0.1797 -2.4940 -0.0013 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 REAL300019841812.mol2 40 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 19:34:10 Heat of formation + Delta-G solvation = 166.054226 kcal Electronic energy + Delta-G solvation = -29446.775996 eV Core-core repulsion = 25011.284730 eV Total energy + Delta-G solvation = -4435.491266 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 338.127 amu Computer time = 2.46 seconds Orbital eigenvalues (eV) -43.34903 -42.20594 -40.71386 -39.72154 -37.23985 -36.70557 -35.76561 -33.17314 -33.04502 -32.36181 -32.08838 -32.01560 -31.37208 -29.66867 -28.87783 -25.76210 -24.26788 -24.13843 -23.85335 -23.14490 -22.07280 -21.88475 -21.48829 -19.46284 -18.45958 -18.03136 -17.58774 -17.08090 -17.02603 -16.87916 -16.64441 -16.22070 -16.09443 -15.52233 -15.43051 -15.23426 -15.05535 -14.78067 -14.66994 -14.57356 -14.40145 -14.29312 -13.91707 -13.45396 -13.11850 -12.96278 -12.78441 -12.60714 -12.41472 -12.17892 -11.82600 -11.47915 -11.29319 -10.89006 -10.83607 -10.72702 -10.71368 -10.60392 -10.10071 -9.94835 -9.75416 -9.56318 -8.43978 -6.54247 -2.74204 -0.61345 -0.40691 -0.11234 0.45687 1.54808 1.55819 2.01543 2.07381 2.12232 2.23866 2.89466 2.92301 3.13775 3.31221 3.58988 3.60070 3.75857 3.97343 4.03143 4.13482 4.16445 4.25669 4.31422 4.36120 4.44036 4.46493 4.52171 4.66514 4.72643 4.75475 4.84490 4.88265 4.93117 5.00612 5.18487 5.29917 5.32269 5.34294 5.40145 5.46820 5.54648 5.87719 6.08877 6.15738 6.46581 6.76740 6.80487 6.84700 8.93125 Molecular weight = 338.13amu Principal moments of inertia in cm(-1) A = 0.013479 B = 0.002915 C = 0.002521 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2076.847423 B = 9604.568184 C =11104.339812 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.560 6.560 2 C 0.554 3.446 3 N -0.638 5.638 4 C 0.185 3.815 5 C -0.093 4.093 6 C -0.020 4.020 7 C -0.086 4.086 8 C -0.106 4.106 9 C 0.016 3.984 10 O -0.443 6.443 11 O -0.861 6.861 12 C 0.258 3.742 13 C -0.160 4.160 14 C -0.130 4.130 15 C -0.095 4.095 16 C -0.083 4.083 17 C -0.124 4.124 18 C 0.158 3.842 19 N -0.632 5.632 20 C 0.304 3.696 21 N -0.420 5.420 22 N -0.212 5.212 23 N -0.203 5.203 24 N -0.431 5.431 25 C -0.116 4.116 26 H 0.446 0.554 27 H 0.224 0.776 28 H 0.246 0.754 29 H 0.109 0.891 30 H 0.164 0.836 31 H 0.177 0.823 32 H 0.092 0.908 33 H 0.302 0.698 34 H 0.130 0.870 35 H 0.184 0.816 36 H 0.189 0.811 37 H 0.156 0.844 38 H 0.425 0.575 39 H 0.093 0.907 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 28.584 30.110 0.703 41.523 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 -0.437 6.437 2 C 0.345 3.655 3 N -0.288 5.288 4 C 0.089 3.911 5 C -0.112 4.112 6 C -0.037 4.037 7 C -0.087 4.087 8 C -0.142 4.142 9 C -0.066 4.066 10 O -0.388 6.388 11 O -0.686 6.686 12 C 0.249 3.751 13 C -0.180 4.180 14 C -0.134 4.134 15 C -0.114 4.114 16 C -0.101 4.101 17 C -0.146 4.146 18 C 0.060 3.940 19 N -0.268 5.268 20 C -0.067 4.067 21 N -0.288 5.288 22 N -0.205 5.205 23 N -0.196 5.196 24 N -0.299 5.299 25 C -0.139 4.139 26 H 0.291 0.709 27 H 0.240 0.760 28 H 0.262 0.738 29 H 0.127 0.873 30 H 0.181 0.819 31 H 0.192 0.808 32 H 0.108 0.892 33 H 0.132 0.868 34 H 0.147 0.853 35 H 0.201 0.799 36 H 0.206 0.794 37 H 0.174 0.826 38 H 0.264 0.736 39 H 0.111 0.889 Dipole moment (debyes) X Y Z Total from point charges 27.215 29.553 1.598 40.207 hybrid contribution -2.154 -1.412 -1.898 3.199 sum 25.060 28.141 -0.300 37.684 Atomic orbital electron populations 1.90936 1.16582 1.87687 1.48512 1.18961 0.86732 0.85218 0.74547 1.43088 1.11860 1.01489 1.72386 1.17604 0.89093 0.88626 0.95748 1.22128 1.04036 0.89854 0.95165 1.21817 0.86233 1.00004 0.95681 1.21081 0.95678 0.95878 0.96047 1.21638 0.98269 0.93126 1.01173 1.23474 0.92758 0.92237 0.98110 1.95203 1.29532 1.24881 1.89167 1.93555 1.34767 1.62354 1.77919 1.29416 0.53449 0.96211 0.96054 1.21464 0.95668 0.97832 1.03016 1.19431 0.95478 0.89829 1.08658 1.21612 0.89662 1.01348 0.98820 1.21408 1.02124 0.89575 0.96965 1.21480 0.89548 1.01964 1.01619 1.17945 0.92316 0.83980 0.99789 1.40096 1.17468 1.12685 1.56537 1.23106 0.93067 0.89126 1.01377 1.75122 1.05045 1.28742 1.19888 1.77855 1.15324 1.04062 1.23224 1.77794 1.16594 1.09095 1.16134 1.74971 1.04862 1.26534 1.23578 1.21243 1.00322 0.92352 0.99995 0.70917 0.75973 0.73809 0.87283 0.81877 0.80841 0.89152 0.86774 0.85269 0.79905 0.79404 0.82609 0.73639 0.88852 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 32. 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 -0.56 -26.43 13.82 -3.92 -0.05 -26.49 16 2 C 0.55 17.77 7.61 86.78 0.66 18.43 16 3 N -0.64 -10.60 5.28 -306.03 -1.62 -12.22 16 4 C 0.19 3.15 6.29 38.19 0.24 3.39 16 5 C -0.09 -0.20 9.95 22.45 0.22 0.02 16 6 C -0.02 0.01 9.72 22.24 0.22 0.22 16 7 C -0.09 -1.00 5.79 -19.66 -0.11 -1.11 16 8 C -0.11 -0.66 5.95 29.64 0.18 -0.49 16 9 C 0.02 0.26 7.08 71.85 0.51 0.77 16 10 O -0.44 -16.37 14.34 -127.95 -1.83 -18.20 16 11 O -0.86 -50.64 17.84 -127.95 -2.28 -52.92 16 12 C 0.26 7.47 9.43 22.70 0.21 7.69 16 13 C -0.16 -4.94 8.51 22.54 0.19 -4.74 16 14 C -0.13 -3.98 5.87 -20.11 -0.12 -4.10 16 15 C -0.09 -1.52 9.54 22.55 0.22 -1.30 16 16 C -0.08 -1.23 10.02 22.21 0.22 -1.01 16 17 C -0.12 -2.96 9.96 22.45 0.22 -2.74 16 18 C 0.16 6.00 6.38 38.14 0.24 6.24 16 19 N -0.63 -28.34 5.48 -189.94 -1.04 -29.38 16 20 C 0.30 18.03 8.81 260.87 2.30 20.33 16 21 N -0.42 -27.49 9.76 -59.00 -0.58 -28.07 16 22 N -0.21 -14.68 13.45 37.02 0.50 -14.18 16 23 N -0.20 -13.83 13.45 37.02 0.50 -13.33 16 24 N -0.43 -27.45 12.48 -59.00 -0.74 -28.19 16 25 C -0.12 -4.99 8.38 22.67 0.19 -4.80 16 26 H 0.45 1.82 6.86 -92.70 -0.64 1.18 16 27 H 0.22 -2.07 8.06 -2.91 -0.02 -2.09 16 28 H 0.25 -3.29 8.06 -2.91 -0.02 -3.32 16 29 H 0.11 0.60 8.14 -2.39 -0.02 0.58 16 30 H 0.16 -0.98 8.12 -2.38 -0.02 -1.00 16 31 H 0.18 1.52 8.14 -2.39 -0.02 1.50 16 32 H 0.09 1.43 8.14 -2.39 -0.02 1.41 16 33 H 0.30 16.80 9.26 -74.06 -0.69 16.11 16 34 H 0.13 5.80 6.23 -2.91 -0.02 5.78 16 35 H 0.18 0.51 6.41 -2.91 -0.02 0.49 16 36 H 0.19 0.79 8.06 -2.91 -0.02 0.76 16 37 H 0.16 2.79 8.06 -2.91 -0.02 2.77 16 38 H 0.42 15.92 8.94 -92.71 -0.83 15.09 16 39 H 0.09 5.31 5.76 -2.91 -0.02 5.29 16 Total: -1.00 -137.68 343.42 -3.93 -141.60 By element: Atomic # 1 Polarization: 46.95 SS G_CDS: -2.38 Total: 44.57 kcal Atomic # 6 Polarization: 31.21 SS G_CDS: 5.59 Total: 36.80 kcal Atomic # 7 Polarization: -122.39 SS G_CDS: -2.97 Total: -125.37 kcal Atomic # 8 Polarization: -93.44 SS G_CDS: -4.17 Total: -97.61 kcal Total: -137.68 -3.93 -141.60 kcal The number of atoms in the molecule is 39 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. REAL300019841812.mol2 40 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 307.659 kcal (2) G-P(sol) polarization free energy of solvation -137.675 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.984 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.929 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -141.605 kcal (6) G-S(sol) free energy of system = (1) + (5) 166.054 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.46 seconds