Wall clock time and date at job start Fri Jan 17 2020 01:12:44 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= 0 * 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 1.53000 * 1 3 3 C 1.53001 * 109.47019 * 2 1 4 4 C 1.50695 * 109.47016 * 120.00163 * 2 1 3 5 5 C 1.38238 * 120.00183 * 120.00295 * 4 2 1 6 6 C 1.38227 * 119.99940 * 180.02562 * 5 4 2 7 7 C 1.38236 * 120.00493 * 359.97438 * 6 5 4 8 8 C 1.50699 * 120.00474 * 179.97438 * 7 6 5 9 9 N 1.46902 * 109.47159 * 219.99774 * 8 7 6 10 10 H 1.00900 * 109.46913 * 55.00204 * 9 8 7 11 11 H 1.00901 * 109.47118 * 295.00041 * 9 8 7 12 12 C 1.46900 * 109.46933 * 174.99905 * 9 8 7 13 13 C 1.50694 * 109.47048 * 179.97438 * 12 9 8 14 14 C 1.37959 * 120.06305 * 260.00348 * 13 12 9 15 15 C 1.38392 * 120.12322 * 180.29735 * 14 13 12 16 16 C 1.38351 * 120.24299 * 359.44539 * 15 14 13 17 17 C 1.38000 * 120.12009 * 0.55025 * 16 15 14 18 18 C 1.39375 * 119.87762 * 359.72903 * 17 16 15 19 Xx 1.56999 * 120.11777 * 180.02562 * 18 17 16 20 19 O 1.42001 * 119.99335 * 179.97438 * 19 18 17 21 20 O 1.41992 * 120.00302 * 359.97438 * 19 18 17 22 21 C 1.50704 * 109.47187 * 99.99752 * 8 7 6 23 22 O 1.21917 * 120.00060 * 119.99673 * 22 8 7 24 23 O 1.21923 * 119.99743 * 300.00285 * 22 8 7 25 24 C 1.38238 * 119.99371 * 0.25128 * 7 6 5 26 25 C 1.38234 * 120.00302 * 359.49288 * 25 7 6 27 26 H 1.09005 * 109.47171 * 59.99932 * 1 2 3 28 27 H 1.08998 * 109.47492 * 179.97438 * 1 2 3 29 28 H 1.08992 * 109.47313 * 300.00294 * 1 2 3 30 29 H 1.09001 * 109.47084 * 240.00268 * 2 1 3 31 30 H 1.09003 * 109.47199 * 180.02562 * 3 2 1 32 31 H 1.09005 * 109.47205 * 300.00047 * 3 2 1 33 32 H 1.08992 * 109.47317 * 59.99709 * 3 2 1 34 33 H 1.07998 * 119.99691 * 359.97438 * 5 4 2 35 34 H 1.08003 * 120.00375 * 179.97438 * 6 5 4 36 35 H 1.08996 * 109.46642 * 340.00253 * 8 7 6 37 36 H 1.09006 * 109.47246 * 60.00113 * 12 9 8 38 37 H 1.08997 * 109.46865 * 300.00330 * 12 9 8 39 38 H 1.08002 * 119.93511 * 0.02562 * 14 13 12 40 39 H 1.07998 * 119.87865 * 179.69847 * 15 14 13 41 40 H 1.07997 * 119.94223 * 180.27588 * 16 15 14 42 41 H 1.08003 * 120.06313 * 179.70126 * 17 16 15 43 42 H 0.96707 * 113.99586 * 180.02562 * 20 19 18 44 43 H 0.96705 * 113.99835 * 180.02562 * 21 19 18 45 44 H 1.08001 * 119.99714 * 179.72679 * 25 7 6 46 45 H 1.08000 * 119.99907 * 180.23055 * 26 25 7 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 2.0400 1.4425 0.0000 4 6 2.0323 -0.7104 1.2304 5 6 2.8271 -1.8343 1.1036 6 6 3.2873 -2.4863 2.2322 7 6 2.9534 -2.0141 3.4878 8 6 3.4547 -2.7252 4.7183 9 7 2.3905 -2.7620 5.7303 10 1 1.5628 -3.1806 5.3329 11 1 2.1805 -1.8224 6.0319 12 6 2.8370 -3.5577 6.8816 13 6 1.7456 -3.5950 7.9200 14 6 1.8062 -2.7602 9.0167 15 6 0.8077 -2.7978 9.9742 16 6 -0.2620 -3.6636 9.8319 17 6 -0.3328 -4.5030 8.7388 18 6 0.6729 -4.4735 7.7744 19 8 1.6236 -5.3929 5.5470 20 8 -0.4960 -6.3192 6.3826 21 6 4.6487 -1.9907 5.2715 22 8 4.6162 -1.5398 6.4037 23 8 5.6472 -1.8474 4.5866 24 6 2.1547 -0.8929 3.6146 25 6 1.6988 -0.2378 2.4859 26 1 -0.3634 0.5139 -0.8900 27 1 -0.3634 -1.0276 -0.0005 28 1 -0.3633 0.5138 0.8899 29 1 1.8933 -0.5138 -0.8900 30 1 3.1300 1.4425 -0.0005 31 1 1.6766 1.9564 -0.8900 32 1 1.6766 1.9563 0.8899 33 1 3.0877 -2.2035 0.1227 34 1 3.9080 -3.3646 2.1332 35 1 3.7434 -3.7433 4.4572 36 1 3.7312 -3.1056 7.3109 37 1 3.0639 -4.5727 6.5556 38 1 2.6367 -2.0792 9.1303 39 1 0.8617 -2.1460 10.8336 40 1 -1.0407 -3.6857 10.5798 41 1 -1.1658 -5.1819 8.6311 42 1 1.4902 -6.0139 4.8178 43 1 -0.4547 -6.8646 5.5851 44 1 1.8901 -0.5265 4.5955 45 1 1.0779 0.6403 2.5851 There are 61 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 61 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018586631.mol2 46 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:12:44 Heat of formation + Delta-G solvation = 88.017811 kcal Electronic energy + Delta-G solvation = -28891.523525 eV Core-core repulsion = 24804.806912 eV Total energy + Delta-G solvation = -4086.716612 eV No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 316.173 amu Computer time = 1.25 seconds Orbital eigenvalues (eV) -42.68530 -40.98075 -40.14632 -38.80042 -36.56874 -35.26298 -33.95136 -33.20997 -32.60732 -32.25874 -32.06537 -31.55517 -28.21288 -28.03026 -27.17626 -24.32880 -24.05921 -23.54014 -22.86427 -21.35335 -20.94127 -19.73051 -19.05042 -17.83826 -17.51077 -17.05775 -16.86170 -16.54447 -16.45581 -16.07680 -15.93107 -15.75127 -15.64838 -15.25486 -15.11058 -14.93763 -14.69527 -14.54631 -14.47940 -14.30292 -14.16103 -13.71431 -13.46265 -13.35800 -13.05001 -12.96605 -12.76382 -12.36541 -12.10423 -11.75075 -11.61039 -11.36824 -11.25834 -10.83401 -10.79506 -10.67882 -10.53587 -10.38547 -10.15699 -10.02111 -9.50826 -6.60466 -3.09171 -0.85107 -0.49467 0.05205 0.30803 1.03153 1.94744 2.29071 2.42347 2.60356 2.73866 2.82635 3.11835 3.18540 3.27093 3.53626 3.55896 3.63269 3.69182 3.75511 3.81323 3.83940 3.90676 4.04697 4.17909 4.25766 4.32378 4.36652 4.40322 4.43773 4.44919 4.52289 4.62524 4.76265 4.83471 4.85562 4.86544 4.92310 4.94834 4.97636 5.08275 5.15432 5.23640 5.29961 5.33767 5.35825 5.61172 5.86837 6.36313 6.53932 7.61898 7.85235 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.141 4.141 2 C -0.059 4.059 3 C -0.146 4.146 4 C -0.070 4.070 5 C -0.124 4.124 6 C -0.098 4.098 7 C -0.114 4.114 8 C 0.038 3.962 9 N -0.455 5.455 10 H 0.430 0.570 11 H 0.427 0.573 12 C 0.043 3.957 13 C -0.120 4.120 14 C -0.037 4.037 15 C -0.081 4.081 16 C -0.027 4.027 17 C -0.115 4.115 18 C 0.329 3.671 19 O -0.727 6.727 20 O -0.733 6.733 21 C 0.491 3.509 22 O -0.685 6.685 23 O -0.698 6.698 24 C -0.123 4.123 25 C -0.112 4.112 26 H 0.066 0.934 27 H 0.053 0.947 28 H 0.063 0.937 29 H 0.080 0.920 30 H 0.044 0.956 31 H 0.069 0.931 32 H 0.062 0.938 33 H 0.137 0.863 34 H 0.126 0.874 35 H 0.140 0.860 36 H 0.157 0.843 37 H 0.142 0.858 38 H 0.201 0.799 39 H 0.206 0.794 40 H 0.212 0.788 41 H 0.178 0.822 42 H 0.341 0.659 43 H 0.335 0.665 44 H 0.146 0.854 45 H 0.147 0.853 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.230 1.734 9.550 17.225 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 -0.198 4.198 2 C -0.077 4.077 3 C -0.203 4.203 4 C -0.070 4.070 5 C -0.142 4.142 6 C -0.117 4.117 7 C -0.115 4.115 8 C -0.069 4.069 9 N 0.050 4.950 10 H 0.266 0.734 11 H 0.262 0.738 12 C -0.078 4.078 13 C -0.121 4.121 14 C -0.055 4.055 15 C -0.098 4.098 16 C -0.044 4.044 17 C -0.132 4.132 18 C 0.321 3.679 19 O -0.560 6.560 20 O -0.564 6.564 21 C 0.325 3.675 22 O -0.602 6.602 23 O -0.611 6.611 24 C -0.141 4.141 25 C -0.129 4.129 26 H 0.085 0.915 27 H 0.072 0.928 28 H 0.082 0.918 29 H 0.098 0.902 30 H 0.063 0.937 31 H 0.088 0.912 32 H 0.081 0.919 33 H 0.155 0.845 34 H 0.144 0.856 35 H 0.158 0.842 36 H 0.174 0.826 37 H 0.160 0.840 38 H 0.218 0.782 39 H 0.223 0.777 40 H 0.229 0.771 41 H 0.195 0.805 42 H 0.178 0.822 43 H 0.170 0.830 44 H 0.164 0.836 45 H 0.165 0.835 Dipole moment (debyes) X Y Z Total from point charges -13.513 2.698 10.900 17.570 hybrid contribution -0.069 -1.995 -2.515 3.211 sum -13.582 0.703 8.385 15.977 Atomic orbital electron populations 1.21839 0.93094 1.02098 1.02813 1.20206 0.96830 0.96077 0.94635 1.21873 1.00678 0.94926 1.02824 1.20238 0.96105 0.94805 0.95843 1.21305 0.97964 0.95893 0.98998 1.21080 0.98280 1.00400 0.91910 1.19280 1.01052 0.98406 0.92728 1.22909 0.90056 1.05933 0.87957 1.43709 1.17312 1.19323 1.14688 0.73352 0.73825 1.22623 0.98833 1.01675 0.84713 1.20374 0.94302 0.97543 0.99888 1.22124 1.01281 0.94430 0.87650 1.22421 0.90700 0.97009 0.99680 1.22165 1.00177 0.89838 0.92208 1.22260 0.99690 1.01866 0.89384 1.29022 0.98301 0.77505 0.63026 1.93096 1.51224 1.63370 1.48335 1.93406 1.54892 1.64639 1.43481 1.18345 0.84967 0.79144 0.85026 1.90669 1.86331 1.59392 1.23844 1.90848 1.36873 1.67254 1.66106 1.21142 0.98249 0.94315 1.00415 1.21176 1.00267 1.00203 0.91278 0.91495 0.92759 0.91776 0.90171 0.93660 0.91213 0.91925 0.84550 0.85633 0.84188 0.82563 0.84023 0.78243 0.77673 0.77096 0.80509 0.82165 0.83015 0.83631 0.83493 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.14 0.43 9.01 71.98 0.65 1.08 16 2 C -0.06 0.03 3.09 -11.54 -0.04 0.00 16 3 C -0.15 0.06 9.01 71.98 0.65 0.71 16 4 C -0.07 -0.16 4.78 -19.87 -0.09 -0.25 16 5 C -0.12 -0.55 9.67 22.27 0.22 -0.33 16 6 C -0.10 -0.62 9.67 22.27 0.22 -0.41 16 7 C -0.11 -0.47 4.74 -19.87 -0.09 -0.56 16 8 C 0.04 0.13 2.53 43.42 0.11 0.24 16 9 N -0.45 3.99 1.10 -503.38 -0.55 3.44 16 10 H 0.43 -4.94 6.97 -89.69 -0.63 -5.57 16 11 H 0.43 -5.76 6.72 -89.69 -0.60 -6.36 16 12 C 0.04 -0.35 4.25 85.56 0.36 0.02 16 13 C -0.12 1.70 5.38 -19.65 -0.11 1.60 16 14 C -0.04 0.77 9.66 22.24 0.21 0.98 16 15 C -0.08 2.02 10.04 22.33 0.22 2.25 16 16 C -0.03 0.63 10.03 22.24 0.22 0.85 16 17 C -0.11 1.73 9.75 22.49 0.22 1.95 16 18 C 0.33 -3.15 9.76 22.83 0.22 -2.92 16 19 O -0.73 -1.43 12.35 -127.47 -1.57 -3.01 16 20 O -0.73 -7.65 17.25 -127.47 -2.20 -9.84 16 21 C 0.49 9.52 7.00 71.24 0.50 10.01 16 22 O -0.69 -13.37 14.79 19.07 0.28 -13.09 16 23 O -0.70 -23.27 17.87 19.05 0.34 -22.93 16 24 C -0.12 0.00 9.30 22.27 0.21 0.21 16 25 C -0.11 -0.03 8.71 22.27 0.19 0.16 16 26 H 0.07 -0.26 8.14 -2.38 -0.02 -0.28 16 27 H 0.05 -0.12 8.14 -2.39 -0.02 -0.14 16 28 H 0.06 -0.27 7.39 -2.39 -0.02 -0.29 16 29 H 0.08 -0.05 7.88 -2.39 -0.02 -0.07 16 30 H 0.04 0.11 8.14 -2.39 -0.02 0.10 16 31 H 0.07 -0.15 8.14 -2.38 -0.02 -0.17 16 32 H 0.06 -0.09 7.39 -2.39 -0.02 -0.11 16 33 H 0.14 0.22 7.95 -2.91 -0.02 0.20 16 34 H 0.13 0.74 8.04 -2.91 -0.02 0.72 16 35 H 0.14 0.46 7.95 -2.39 -0.02 0.44 16 36 H 0.16 -0.65 5.51 -2.38 -0.01 -0.66 16 37 H 0.14 -0.53 5.75 -2.39 -0.01 -0.54 16 38 H 0.20 -4.47 8.03 -2.91 -0.02 -4.50 16 39 H 0.21 -6.33 8.06 -2.91 -0.02 -6.36 16 40 H 0.21 -6.29 8.06 -2.91 -0.02 -6.32 16 41 H 0.18 -2.24 7.77 -2.91 -0.02 -2.26 16 42 H 0.34 0.75 8.90 -74.05 -0.66 0.10 16 43 H 0.33 2.70 8.90 -74.05 -0.66 2.04 16 44 H 0.15 -1.07 6.73 -2.91 -0.02 -1.09 16 45 H 0.15 -0.62 7.10 -2.91 -0.02 -0.64 16 Total: 0.00 -58.88 367.43 -2.73 -61.61 By element: Atomic # 1 Polarization: -28.85 SS G_CDS: -2.90 Total: -31.76 kcal Atomic # 6 Polarization: 11.70 SS G_CDS: 3.87 Total: 15.58 kcal Atomic # 7 Polarization: 3.99 SS G_CDS: -0.55 Total: 3.44 kcal Atomic # 8 Polarization: -45.72 SS G_CDS: -3.15 Total: -48.87 kcal Total: -58.88 -2.73 -61.61 kcal The number of atoms in the molecule is 45 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. REAL300018586631.mol2 46 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 149.628 kcal (2) G-P(sol) polarization free energy of solvation -58.876 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 90.753 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.735 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -61.611 kcal (6) G-S(sol) free energy of system = (1) + (5) 88.018 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.26 seconds