Wall clock time and date at job start Mon Jan 13 2020 22:14:48 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 1.53008 * 1 3 3 C 1.53002 * 109.46963 * 2 1 4 4 C 1.50701 * 109.46932 * 240.00084 * 2 1 3 5 5 O 1.21923 * 119.99944 * 240.00240 * 4 2 1 6 6 O 1.21923 * 119.99753 * 59.99743 * 4 2 1 7 7 C 1.50695 * 109.46991 * 119.99922 * 2 1 3 8 8 C 1.38364 * 119.85122 * 179.97438 * 7 2 1 9 9 C 1.37960 * 120.14193 * 179.70356 * 8 7 2 10 10 C 1.39578 * 119.85387 * 0.28031 * 9 8 7 11 11 C 1.47847 * 120.14030 * 179.97438 * 10 9 8 12 12 O 1.21549 * 120.00069 * 41.49719 * 11 10 9 13 13 N 1.34779 * 119.99687 * 221.49652 * 11 10 9 14 14 C 1.46921 * 120.63366 * 5.84968 * 13 11 10 15 15 C 1.53191 * 108.78057 * 126.36768 * 14 13 11 16 16 C 1.53041 * 109.30790 * 54.63484 * 15 14 13 17 17 C 1.53041 * 109.54094 * 298.63734 * 16 15 14 18 18 C 1.52992 * 109.50131 * 181.32156 * 17 16 15 19 Xx 1.56998 * 109.47427 * 175.00133 * 18 17 16 20 19 O 1.42001 * 120.00136 * 359.97438 * 19 18 17 21 20 O 1.41998 * 120.00056 * 179.97438 * 19 18 17 22 21 C 1.46927 * 120.62636 * 185.56962 * 13 11 10 23 22 C 1.39574 * 119.71034 * 359.97438 * 10 9 8 24 23 C 1.37953 * 119.85450 * 359.97438 * 23 10 9 25 24 H 1.09000 * 109.46607 * 299.99689 * 1 2 3 26 25 H 1.09000 * 109.47361 * 59.99911 * 1 2 3 27 26 H 1.08995 * 109.47162 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.46834 * 180.02562 * 3 2 1 29 28 H 1.09000 * 109.47154 * 300.00215 * 3 2 1 30 29 H 1.08996 * 109.47178 * 60.00175 * 3 2 1 31 30 H 1.07997 * 119.92651 * 359.97438 * 8 7 2 32 31 H 1.08000 * 120.07006 * 180.25351 * 9 8 7 33 32 H 1.09000 * 109.59058 * 246.16084 * 14 13 11 34 33 H 1.09004 * 109.58491 * 6.43606 * 14 13 11 35 34 H 1.08990 * 109.49907 * 174.58931 * 15 14 13 36 35 H 1.09002 * 109.49546 * 294.68975 * 15 14 13 37 36 H 1.08990 * 109.46135 * 58.65764 * 16 15 14 38 37 H 1.09005 * 109.45625 * 178.61917 * 16 15 14 39 38 H 1.09009 * 109.49719 * 301.38631 * 17 16 15 40 39 H 1.09004 * 109.46959 * 294.99914 * 18 17 16 41 40 H 1.09000 * 109.47574 * 54.99762 * 18 17 16 42 41 H 0.96693 * 113.99938 * 180.02562 * 20 19 18 43 42 H 0.96700 * 114.00128 * 180.02562 * 21 19 18 44 43 H 1.08998 * 109.59230 * 353.41987 * 22 13 11 45 44 H 1.09000 * 109.58624 * 113.84816 * 22 13 11 46 45 H 1.08007 * 120.06990 * 179.97438 * 23 10 9 47 46 H 1.07998 * 119.92609 * 180.02562 * 24 23 10 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 6 2.0324 -0.7104 -1.2305 5 8 2.7333 -1.7017 -1.1187 6 8 1.7377 -0.2938 -2.3378 7 6 2.0324 -0.7104 1.2304 8 6 3.3934 -0.8355 1.4461 9 6 3.8598 -1.4793 2.5736 10 6 2.9554 -2.0101 3.4948 11 6 3.4483 -2.7018 4.7049 12 8 4.3922 -2.2485 5.3221 13 7 2.8510 -3.8351 5.1237 14 6 1.7941 -4.4651 4.3208 15 6 2.1672 -5.9307 4.0771 16 6 2.4293 -6.6162 5.4200 17 6 3.6017 -5.9300 6.1249 18 6 3.8840 -6.6367 7.4521 19 8 5.8585 -4.9598 7.4646 20 8 5.6298 -6.5083 9.3616 21 6 3.2487 -4.4674 6.3889 22 6 1.5839 -1.8851 3.2685 23 6 1.1306 -1.2380 2.1375 24 1 -0.3632 0.5138 0.8900 25 1 -0.3634 0.5138 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 3.1301 1.4425 -0.0005 28 1 1.6767 1.9564 -0.8900 29 1 1.6767 1.9563 0.8900 30 1 4.0920 -0.4245 0.7324 31 1 4.9224 -1.5727 2.7428 32 1 0.8471 -4.4136 4.8581 33 1 1.7015 -3.9459 3.3668 34 1 1.3474 -6.4345 3.5652 35 1 3.0658 -5.9799 3.4621 36 1 1.5385 -6.5450 6.0440 37 1 2.6711 -7.6656 5.2510 38 1 4.4869 -5.9797 5.4907 39 1 3.0320 -6.5094 8.1199 40 1 4.0479 -7.6989 7.2706 41 1 6.6339 -4.6430 7.9477 42 1 6.4236 -6.0637 9.6892 43 1 4.1172 -3.9514 6.7982 44 1 2.4228 -4.4162 7.0984 45 1 0.8789 -2.2940 3.9772 46 1 0.0696 -1.1402 1.9615 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 REAL300009850764.mol2 47 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 22:14:48 Heat of formation + Delta-G solvation = -101.880005 kcal Electronic energy + Delta-G solvation = -30046.315083 eV Core-core repulsion = 25747.252093 eV Total energy + Delta-G solvation = -4299.062990 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 321.181 amu Computer time = 1.33 seconds Orbital eigenvalues (eV) -41.81379 -40.79665 -39.27779 -38.62659 -35.87821 -35.09469 -34.81972 -33.00599 -32.63005 -32.16657 -32.10480 -31.03858 -28.29824 -27.68489 -26.85544 -24.92469 -23.72545 -23.09368 -22.91267 -21.64062 -20.45122 -19.42121 -18.48757 -17.61640 -17.20104 -16.61055 -16.54883 -16.06096 -15.89925 -15.74822 -15.58737 -15.35519 -15.31185 -14.98993 -14.89461 -14.63774 -14.56312 -14.46502 -14.24622 -14.04479 -13.63520 -13.53674 -13.32361 -13.26790 -13.07795 -12.83937 -12.44802 -12.35759 -12.09479 -12.04726 -11.87021 -11.83387 -11.62542 -10.98554 -10.89085 -10.79462 -10.35994 -10.19595 -9.97380 -9.87753 -9.79714 -9.68176 -9.21259 -6.30643 -1.91814 -0.01856 0.43748 1.58514 1.85825 2.74749 2.78794 3.10130 3.20711 3.36598 3.46984 3.58578 3.75960 3.81418 3.85978 3.93729 3.97285 4.02227 4.09658 4.16983 4.33277 4.34588 4.44317 4.48858 4.52323 4.55390 4.74326 4.75210 4.78909 4.83296 4.86494 4.88729 4.93980 5.01329 5.02467 5.04777 5.08872 5.14127 5.26866 5.30283 5.33503 5.44892 5.49081 5.78574 5.93743 6.22047 6.58381 6.77718 7.02845 8.06709 8.41050 Molecular weight = 321.18amu Principal moments of inertia in cm(-1) A = 0.023132 B = 0.003106 C = 0.002972 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1210.177287 B = 9011.648999 C = 9419.523627 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.117 4.117 2 C -0.106 4.106 3 C -0.114 4.114 4 C 0.486 3.514 5 O -0.725 6.725 6 O -0.738 6.738 7 C -0.025 4.025 8 C -0.109 4.109 9 C -0.083 4.083 10 C -0.153 4.153 11 C 0.563 3.437 12 O -0.580 6.580 13 N -0.600 5.600 14 C 0.078 3.922 15 C -0.133 4.133 16 C -0.086 4.086 17 C -0.159 4.159 18 C 0.406 3.594 19 O -0.736 6.736 20 O -0.805 6.805 21 C 0.098 3.902 22 C -0.069 4.069 23 C -0.130 4.130 24 H 0.094 0.906 25 H 0.047 0.953 26 H 0.052 0.948 27 H 0.034 0.966 28 H 0.052 0.948 29 H 0.084 0.916 30 H 0.092 0.908 31 H 0.113 0.887 32 H 0.118 0.882 33 H 0.083 0.917 34 H 0.122 0.878 35 H 0.047 0.953 36 H 0.128 0.872 37 H 0.121 0.879 38 H 0.092 0.908 39 H 0.196 0.804 40 H 0.195 0.805 41 H 0.322 0.678 42 H 0.321 0.679 43 H 0.079 0.921 44 H 0.112 0.888 45 H 0.171 0.829 46 H 0.159 0.841 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.679 -14.344 19.880 27.154 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 -0.174 4.174 2 C -0.108 4.108 3 C -0.171 4.171 4 C 0.325 3.675 5 O -0.642 6.642 6 O -0.656 6.656 7 C -0.025 4.025 8 C -0.128 4.128 9 C -0.102 4.102 10 C -0.156 4.156 11 C 0.352 3.648 12 O -0.460 6.460 13 N -0.331 5.331 14 C -0.043 4.043 15 C -0.171 4.171 16 C -0.123 4.123 17 C -0.178 4.178 18 C 0.367 3.633 19 O -0.568 6.568 20 O -0.636 6.636 21 C -0.024 4.024 22 C -0.087 4.087 23 C -0.148 4.148 24 H 0.113 0.887 25 H 0.066 0.934 26 H 0.071 0.929 27 H 0.053 0.947 28 H 0.071 0.929 29 H 0.103 0.897 30 H 0.111 0.889 31 H 0.131 0.869 32 H 0.135 0.865 33 H 0.101 0.899 34 H 0.140 0.860 35 H 0.066 0.934 36 H 0.146 0.854 37 H 0.139 0.861 38 H 0.110 0.890 39 H 0.213 0.787 40 H 0.212 0.788 41 H 0.156 0.844 42 H 0.154 0.846 43 H 0.098 0.902 44 H 0.130 0.870 45 H 0.189 0.811 46 H 0.177 0.823 Dipole moment (debyes) X Y Z Total from point charges -12.353 -14.937 19.206 27.287 hybrid contribution 2.703 1.401 -0.096 3.046 sum -9.650 -13.536 19.110 25.329 Atomic orbital electron populations 1.21648 0.91376 1.01781 1.02578 1.20674 0.98921 0.97069 0.94121 1.21558 0.99739 0.93543 1.02287 1.18895 0.78662 0.82538 0.87433 1.90590 1.48458 1.34383 1.90819 1.90571 1.69067 1.74405 1.31595 1.19981 0.93525 0.95145 0.93842 1.20730 0.95942 1.00026 0.96073 1.21003 0.99287 0.96534 0.93365 1.19739 0.95207 1.04611 0.96046 1.18550 0.81386 0.81152 0.83689 1.90779 1.29296 1.67442 1.58477 1.47970 1.38550 1.23667 1.22943 1.22550 0.90544 0.94346 0.96832 1.21966 1.03563 0.94345 0.97202 1.21776 0.94151 1.00798 0.95573 1.22842 1.02022 0.97364 0.95612 1.32787 0.50231 0.92351 0.87947 1.93344 1.48908 1.63801 1.50719 1.93330 1.47167 1.64904 1.58224 1.21941 1.02798 0.92179 0.85448 1.21504 0.93157 0.96914 0.97149 1.21379 1.00800 0.98700 0.93878 0.88740 0.93391 0.92871 0.94673 0.92914 0.89683 0.88938 0.86897 0.86460 0.89871 0.85956 0.93412 0.85359 0.86052 0.88973 0.78657 0.78764 0.84353 0.84591 0.90238 0.87027 0.81146 0.82318 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.12 -4.43 7.04 71.98 0.51 -3.92 16 2 C -0.11 -4.98 0.77 -53.67 -0.04 -5.02 16 3 C -0.11 -4.81 8.20 71.98 0.59 -4.22 16 4 C 0.49 31.19 6.58 71.24 0.47 31.65 16 5 O -0.73 -50.97 15.99 19.05 0.30 -50.67 16 6 O -0.74 -52.53 17.67 19.05 0.34 -52.20 16 7 C -0.02 -1.04 4.39 -19.81 -0.09 -1.13 16 8 C -0.11 -4.92 7.90 22.23 0.18 -4.75 16 9 C -0.08 -3.34 9.66 22.53 0.22 -3.12 16 10 C -0.15 -5.10 5.08 -20.09 -0.10 -5.20 16 11 C 0.56 18.18 7.31 86.79 0.63 18.81 16 12 O -0.58 -24.40 16.36 -3.87 -0.06 -24.46 16 13 N -0.60 -12.18 2.98 -823.15 -2.45 -14.63 16 14 C 0.08 0.90 4.94 86.36 0.43 1.33 16 15 C -0.13 -0.78 6.08 30.67 0.19 -0.60 16 16 C -0.09 0.23 5.17 30.62 0.16 0.39 16 17 C -0.16 -1.10 2.03 -10.86 -0.02 -1.12 16 18 C 0.41 0.91 9.01 71.98 0.65 1.56 16 19 O -0.74 -25.69 14.58 -127.47 -1.86 -27.55 16 20 O -0.80 -26.58 17.78 -127.47 -2.27 -28.85 16 21 C 0.10 1.58 5.52 86.22 0.48 2.05 16 22 C -0.07 -1.85 7.40 22.52 0.17 -1.68 16 23 C -0.13 -4.12 8.96 22.23 0.20 -3.93 16 24 H 0.09 2.65 7.51 -2.39 -0.02 2.63 16 25 H 0.05 1.93 8.09 -2.39 -0.02 1.91 16 26 H 0.05 1.95 7.49 -2.39 -0.02 1.93 16 27 H 0.03 1.52 7.38 -2.39 -0.02 1.51 16 28 H 0.05 2.28 8.09 -2.39 -0.02 2.26 16 29 H 0.08 2.85 8.14 -2.39 -0.02 2.83 16 30 H 0.09 4.60 7.50 -2.91 -0.02 4.58 16 31 H 0.11 4.58 8.06 -2.91 -0.02 4.55 16 32 H 0.12 0.41 8.13 -2.39 -0.02 0.39 16 33 H 0.08 1.45 4.80 -2.38 -0.01 1.44 16 34 H 0.12 0.15 8.14 -2.39 -0.02 0.13 16 35 H 0.05 0.61 8.14 -2.39 -0.02 0.59 16 36 H 0.13 -1.30 8.14 -2.39 -0.02 -1.32 16 37 H 0.12 -1.02 8.14 -2.38 -0.02 -1.04 16 38 H 0.09 1.42 8.03 -2.38 -0.02 1.40 16 39 H 0.20 -1.64 8.14 -2.38 -0.02 -1.66 16 40 H 0.20 -1.55 8.14 -2.39 -0.02 -1.57 16 41 H 0.32 11.25 8.90 -74.06 -0.66 10.59 16 42 H 0.32 10.41 8.90 -74.06 -0.66 9.75 16 43 H 0.08 2.30 4.78 -2.39 -0.01 2.29 16 44 H 0.11 0.83 8.14 -2.39 -0.02 0.81 16 45 H 0.17 2.82 6.71 -2.91 -0.02 2.80 16 46 H 0.16 4.01 5.87 -2.91 -0.02 3.99 16 Total: -1.00 -123.32 366.77 -3.11 -126.43 By element: Atomic # 1 Polarization: 52.50 SS G_CDS: -1.71 Total: 50.79 kcal Atomic # 6 Polarization: 16.52 SS G_CDS: 4.60 Total: 21.12 kcal Atomic # 7 Polarization: -12.18 SS G_CDS: -2.45 Total: -14.63 kcal Atomic # 8 Polarization: -180.17 SS G_CDS: -3.55 Total: -183.72 kcal Total: -123.32 -3.11 -126.43 kcal The number of atoms in the molecule is 46 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. REAL300009850764.mol2 47 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 24.549 kcal (2) G-P(sol) polarization free energy of solvation -123.322 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -98.773 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.107 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -126.429 kcal (6) G-S(sol) free energy of system = (1) + (5) -101.880 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.33 seconds