Wall clock time and date at job start Fri Jan 17 2020 01:03:21 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 1.52998 * 1 3 3 C 1.52998 * 109.47129 * 2 1 4 4 C 1.53000 * 109.47008 * 239.99917 * 2 1 3 5 5 O 1.42896 * 109.47089 * 120.00132 * 2 1 3 6 6 C 1.42905 * 114.00431 * 60.00181 * 5 2 1 7 7 H 1.08996 * 112.90444 * 21.74061 * 6 5 2 8 8 C 1.53783 * 113.61122 * 250.49830 * 6 5 2 9 9 C 1.53780 * 87.16746 * 220.05425 * 8 6 5 10 10 H 1.08995 * 113.61984 * 270.84037 * 9 8 6 11 11 N 1.46908 * 113.61355 * 139.93841 * 9 8 6 12 12 H 1.00895 * 109.46968 * 204.50565 * 11 9 8 13 13 H 1.00899 * 109.46718 * 324.50588 * 11 9 8 14 14 C 1.46899 * 109.47231 * 84.50005 * 11 9 8 15 15 C 1.50701 * 109.47336 * 180.02562 * 14 11 9 16 16 C 1.37950 * 120.05940 * 255.22153 * 15 14 11 17 17 C 1.38400 * 120.11763 * 179.71924 * 16 15 14 18 18 C 1.38339 * 120.24284 * 0.55456 * 17 16 15 19 19 C 1.37996 * 120.12456 * 359.72324 * 18 17 16 20 20 C 1.39367 * 119.87522 * 359.97438 * 19 18 17 21 Xx 1.57008 * 120.12060 * 179.97438 * 20 19 18 22 21 O 1.41990 * 120.00224 * 226.78986 * 21 20 19 23 22 O 1.42003 * 119.99441 * 46.79494 * 21 20 19 24 23 C 1.53784 * 87.08453 * 25.39120 * 9 8 6 25 24 H 1.09001 * 113.61304 * 89.19483 * 24 9 8 26 25 C 1.52996 * 113.61075 * 220.01884 * 24 9 8 27 26 C 1.50706 * 109.46853 * 184.99620 * 26 24 9 28 27 O 1.21921 * 119.99896 * 0.02562 * 27 26 24 29 28 O 1.21914 * 120.00316 * 179.97438 * 27 26 24 30 29 H 1.08994 * 109.46990 * 300.00053 * 1 2 3 31 30 H 1.08999 * 109.47433 * 59.99954 * 1 2 3 32 31 H 1.09003 * 109.47053 * 180.02562 * 1 2 3 33 32 H 1.09007 * 109.47130 * 180.02562 * 3 2 1 34 33 H 1.08999 * 109.46808 * 299.99792 * 3 2 1 35 34 H 1.08994 * 109.47228 * 60.00093 * 3 2 1 36 35 H 1.08995 * 109.47378 * 300.00016 * 4 2 1 37 36 H 1.09006 * 109.47400 * 60.00262 * 4 2 1 38 37 H 1.09007 * 109.47346 * 179.97438 * 4 2 1 39 38 H 1.09002 * 113.61557 * 105.46848 * 8 6 5 40 39 H 1.08996 * 113.61433 * 334.64567 * 8 6 5 41 40 H 1.09004 * 109.47575 * 300.00711 * 14 11 9 42 41 H 1.09007 * 109.46615 * 59.99955 * 14 11 9 43 42 H 1.08001 * 119.94175 * 359.97438 * 16 15 14 44 43 H 1.08005 * 119.87423 * 180.27622 * 17 16 15 45 44 H 1.08006 * 119.93859 * 179.74195 * 18 17 16 46 45 H 1.08004 * 120.06125 * 180.02562 * 19 18 17 47 46 H 0.96705 * 114.00361 * 5.54351 * 22 21 20 48 47 H 0.96695 * 113.99893 * 359.97438 * 23 21 20 49 48 H 1.08997 * 109.47542 * 304.99282 * 26 24 9 50 49 H 1.08993 * 109.47639 * 64.99944 * 26 24 9 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 2.0399 -0.7213 -1.2492 5 8 2.0063 -0.6736 1.1667 6 6 1.5847 -2.0356 1.2645 7 1 1.3004 -2.4617 0.3024 8 6 0.5519 -2.2823 2.3768 9 6 1.3013 -3.5911 2.6773 10 1 0.9395 -4.4434 2.1023 11 7 1.4270 -3.8812 4.1119 12 1 2.2250 -4.4792 4.2655 13 1 1.5505 -3.0183 4.6200 14 6 0.2108 -4.5570 4.5833 15 6 0.3394 -4.8541 6.0551 16 6 0.5945 -6.1413 6.4805 17 6 0.7186 -6.4145 7.8316 18 6 0.5765 -5.4017 8.7631 19 6 0.3156 -4.1114 8.3490 20 6 0.1958 -3.8295 6.9894 21 8 -1.1071 -2.1243 5.5384 22 8 0.6352 -1.2774 7.0536 23 6 2.5480 -2.9243 2.0722 24 1 3.1446 -2.3732 2.7991 25 6 3.3871 -3.8658 1.2061 26 6 4.6414 -3.1571 0.7637 27 8 4.8454 -2.0059 1.1095 28 8 5.4526 -3.7352 0.0608 29 1 -0.3633 0.5138 0.8899 30 1 -0.3634 0.5138 -0.8900 31 1 -0.3633 -1.0277 0.0005 32 1 3.1300 1.4425 -0.0005 33 1 1.6766 1.9562 -0.8900 34 1 1.6767 1.9563 0.8899 35 1 1.6766 -1.7489 -1.2493 36 1 1.6766 -0.2074 -2.1393 37 1 3.1300 -0.7209 -1.2495 38 1 -0.4616 -2.4349 2.0057 39 1 0.6009 -1.5551 3.1873 40 1 -0.6514 -3.9111 4.4173 41 1 0.0773 -5.4893 4.0343 42 1 0.7016 -6.9367 5.7577 43 1 0.9228 -7.4229 8.1600 44 1 0.6702 -5.6211 9.8165 45 1 0.2052 -3.3214 9.0771 46 1 -1.6110 -2.9120 5.2914 47 1 1.2968 -1.5386 7.7086 48 1 3.6544 -4.7502 1.7845 49 1 2.8108 -4.1647 0.3307 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) 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 REAL300018555490.mol2 50 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 01:03:21 Heat of formation + Delta-G solvation = 35.711112 kcal Electronic energy + Delta-G solvation = -31505.389478 eV Core-core repulsion = 27171.325668 eV Total energy + Delta-G solvation = -4334.063810 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 324.204 amu Computer time = 6.57 seconds Orbital eigenvalues (eV) -42.62578 -40.88643 -39.64087 -39.38976 -37.24231 -34.80362 -34.00043 -33.58343 -33.39214 -32.97425 -31.88840 -31.08921 -28.56873 -28.30273 -27.68118 -25.29829 -24.81341 -23.90622 -22.82412 -21.50832 -21.08331 -20.06113 -19.52545 -18.41249 -18.12527 -17.32332 -17.03204 -16.75366 -16.37603 -16.19147 -16.15684 -15.92713 -15.80421 -15.73172 -15.43230 -15.37548 -14.84714 -14.57642 -14.51385 -14.28255 -14.24929 -13.75473 -13.56915 -13.35595 -13.21616 -13.16282 -12.92667 -12.78890 -12.70302 -12.65423 -12.44414 -12.37352 -12.12173 -11.67562 -11.65708 -11.57239 -11.31925 -10.62831 -10.59960 -10.33449 -10.29012 -10.20814 -10.14225 -9.46511 -6.93881 -2.86724 -0.63882 -0.29575 0.96258 2.11655 2.39054 2.51553 2.74546 2.85976 2.97085 3.11387 3.22648 3.36279 3.50066 3.54947 3.64496 3.74913 3.80180 3.84833 3.87175 3.89239 4.04088 4.05502 4.16644 4.22006 4.29003 4.31437 4.38930 4.51204 4.54392 4.54474 4.57813 4.69988 4.71488 4.74910 4.79193 4.84927 4.89312 4.94062 4.95112 4.95636 4.96009 5.08648 5.08903 5.22346 5.27926 5.28344 5.32350 6.12800 6.39383 6.48194 8.24613 8.44513 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.163 4.163 2 C 0.102 3.898 3 C -0.141 4.141 4 C -0.172 4.172 5 O -0.375 6.375 6 C 0.052 3.948 7 H 0.100 0.900 8 C -0.148 4.148 9 C 0.051 3.949 10 H 0.218 0.782 11 N -0.493 5.493 12 H 0.446 0.554 13 H 0.427 0.573 14 C 0.035 3.965 15 C -0.128 4.128 16 C -0.030 4.030 17 C -0.098 4.098 18 C -0.052 4.052 19 C -0.128 4.128 20 C 0.210 3.790 21 O -0.608 6.608 22 O -0.643 6.643 23 C -0.096 4.096 24 H 0.090 0.910 25 C -0.157 4.157 26 C 0.451 3.549 27 O -0.721 6.721 28 O -0.769 6.769 29 H 0.063 0.937 30 H 0.075 0.925 31 H 0.077 0.923 32 H 0.033 0.967 33 H 0.088 0.912 34 H 0.063 0.937 35 H 0.066 0.934 36 H 0.081 0.919 37 H 0.020 0.980 38 H 0.126 0.874 39 H 0.095 0.905 40 H 0.145 0.855 41 H 0.210 0.790 42 H 0.220 0.780 43 H 0.186 0.814 44 H 0.182 0.818 45 H 0.164 0.836 46 H 0.330 0.670 47 H 0.328 0.672 48 H 0.107 0.893 49 H 0.084 0.916 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -20.897 -20.114 19.533 34.968 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 -0.220 4.220 2 C 0.063 3.937 3 C -0.199 4.199 4 C -0.230 4.230 5 O -0.294 6.294 6 C -0.007 4.007 7 H 0.118 0.882 8 C -0.186 4.186 9 C -0.052 4.052 10 H 0.235 0.765 11 N 0.014 4.986 12 H 0.282 0.718 13 H 0.259 0.741 14 C -0.086 4.086 15 C -0.129 4.129 16 C -0.048 4.048 17 C -0.115 4.115 18 C -0.070 4.070 19 C -0.146 4.146 20 C 0.195 3.805 21 O -0.435 6.435 22 O -0.468 6.468 23 C -0.115 4.115 24 H 0.108 0.892 25 C -0.196 4.196 26 C 0.291 3.709 27 O -0.638 6.638 28 O -0.690 6.690 29 H 0.082 0.918 30 H 0.094 0.906 31 H 0.095 0.905 32 H 0.052 0.948 33 H 0.106 0.894 34 H 0.083 0.917 35 H 0.085 0.915 36 H 0.100 0.900 37 H 0.039 0.961 38 H 0.144 0.856 39 H 0.113 0.887 40 H 0.162 0.838 41 H 0.227 0.773 42 H 0.237 0.763 43 H 0.203 0.797 44 H 0.199 0.801 45 H 0.181 0.819 46 H 0.165 0.835 47 H 0.161 0.839 48 H 0.125 0.875 49 H 0.103 0.897 Dipole moment (debyes) X Y Z Total from point charges -20.854 -18.963 19.011 33.998 hybrid contribution 0.906 1.216 0.107 1.520 sum -19.948 -17.746 19.117 32.838 Atomic orbital electron populations 1.22374 0.92811 1.03556 1.03256 1.21584 0.94577 0.92607 0.84901 1.21792 1.00527 0.94407 1.03124 1.22407 1.00033 1.01398 0.99124 1.88125 1.74851 1.23834 1.42585 1.23736 0.94897 0.83390 0.98649 0.88241 1.23934 1.00607 0.94435 0.99632 1.24725 0.98404 1.03088 0.78988 0.76501 1.44235 1.18581 1.20811 1.14976 0.71838 0.74052 1.23086 0.88266 1.06400 0.90837 1.20272 1.08135 0.89338 0.95110 1.22071 0.92916 0.91494 0.98280 1.22313 0.94198 1.02298 0.92713 1.21947 0.94177 0.87114 1.03742 1.22023 1.00346 0.99210 0.92977 1.30112 1.04402 0.54274 0.91739 1.94331 1.58585 1.25882 1.64750 1.94155 1.59132 1.30223 1.63284 1.23032 0.94199 0.95615 0.98671 0.89185 1.22199 0.97145 0.99428 1.00839 1.19668 0.86828 0.85367 0.79006 1.90679 1.82792 1.24326 1.66045 1.90647 1.54405 1.73563 1.50375 0.91823 0.90631 0.90454 0.94808 0.89352 0.91747 0.91495 0.90002 0.96117 0.85560 0.88698 0.83764 0.77290 0.76349 0.79684 0.80064 0.81869 0.83471 0.83897 0.87458 0.89732 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 79. 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 -0.16 -0.26 8.31 71.98 0.60 0.34 16 2 C 0.10 1.08 1.12 -10.79 -0.01 1.07 16 3 C -0.14 -1.74 8.84 71.98 0.64 -1.10 16 4 C -0.17 -2.28 8.38 71.98 0.60 -1.67 16 5 O -0.37 -5.19 10.00 -148.98 -1.49 -6.68 16 6 C 0.05 0.07 2.38 31.18 0.07 0.14 16 7 H 0.10 0.01 5.40 -2.39 -0.01 0.00 16 8 C -0.15 1.96 7.26 31.12 0.23 2.19 16 9 C 0.05 -1.18 3.25 45.44 0.15 -1.04 16 10 H 0.22 -7.27 8.04 -2.39 -0.02 -7.29 16 11 N -0.49 16.15 1.78 -492.83 -0.88 15.27 16 12 H 0.45 -17.37 8.71 -89.70 -0.78 -18.15 16 13 H 0.43 -11.45 8.21 -89.69 -0.74 -12.18 16 14 C 0.03 -1.32 5.16 85.56 0.44 -0.88 16 15 C -0.13 4.32 5.38 -19.65 -0.11 4.22 16 16 C -0.03 1.14 9.66 22.24 0.21 1.36 16 17 C -0.10 3.32 10.04 22.33 0.22 3.55 16 18 C -0.05 1.53 10.03 22.24 0.22 1.75 16 19 C -0.13 3.06 9.88 22.48 0.22 3.28 16 20 C 0.21 -4.85 8.81 22.82 0.20 -4.65 16 21 O -0.61 2.25 16.77 -127.47 -2.14 0.11 16 22 O -0.64 -3.28 17.89 -127.47 -2.28 -5.56 16 23 C -0.10 0.11 2.77 -10.21 -0.03 0.08 16 24 H 0.09 0.56 7.67 -2.39 -0.02 0.54 16 25 C -0.16 -1.61 5.62 29.85 0.17 -1.44 16 26 C 0.45 16.94 8.05 71.24 0.57 17.52 16 27 O -0.72 -32.76 16.65 19.05 0.32 -32.44 16 28 O -0.77 -38.24 18.00 19.08 0.34 -37.90 16 29 H 0.06 0.12 8.14 -2.39 -0.02 0.10 16 30 H 0.07 0.00 8.14 -2.39 -0.02 -0.02 16 31 H 0.08 -0.25 6.98 -2.39 -0.02 -0.27 16 32 H 0.03 0.64 8.14 -2.38 -0.02 0.62 16 33 H 0.09 0.65 8.14 -2.39 -0.02 0.63 16 34 H 0.06 0.71 8.14 -2.39 -0.02 0.69 16 35 H 0.07 0.65 6.21 -2.39 -0.01 0.63 16 36 H 0.08 0.70 8.14 -2.38 -0.02 0.68 16 37 H 0.02 0.49 8.14 -2.38 -0.02 0.47 16 38 H 0.13 -2.36 8.14 -2.39 -0.02 -2.38 16 39 H 0.09 -0.72 7.92 -2.39 -0.02 -0.74 16 40 H 0.14 -5.01 4.84 -2.39 -0.01 -5.02 16 41 H 0.21 -10.26 7.93 -2.38 -0.02 -10.28 16 42 H 0.22 -10.08 8.00 -2.91 -0.02 -10.10 16 43 H 0.19 -6.89 8.06 -2.91 -0.02 -6.92 16 44 H 0.18 -5.76 8.06 -2.91 -0.02 -5.78 16 45 H 0.16 -3.53 8.06 -2.91 -0.02 -3.56 16 46 H 0.33 -5.15 6.81 -74.05 -0.50 -5.66 16 47 H 0.33 -1.26 8.83 -74.06 -0.65 -1.91 16 48 H 0.11 0.13 8.14 -2.39 -0.02 0.11 16 49 H 0.08 0.62 7.85 -2.39 -0.02 0.60 16 Total: 0.00 -122.86 396.89 -4.81 -127.67 By element: Atomic # 1 Polarization: -82.09 SS G_CDS: -3.09 Total: -85.19 kcal Atomic # 6 Polarization: 20.30 SS G_CDS: 4.41 Total: 24.71 kcal Atomic # 7 Polarization: 16.15 SS G_CDS: -0.88 Total: 15.27 kcal Atomic # 8 Polarization: -77.22 SS G_CDS: -5.25 Total: -82.47 kcal Total: -122.86 -4.81 -127.67 kcal The number of atoms in the molecule is 49 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. REAL300018555490.mol2 50 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 163.384 kcal (2) G-P(sol) polarization free energy of solvation -122.862 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 40.521 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.810 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -127.672 kcal (6) G-S(sol) free energy of system = (1) + (5) 35.711 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.57 seconds